# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1527582'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H24 N2 Na2 O14 Pd S2'
_chemical_formula_weight         612.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9785(3)
_cell_length_b                   11.4585(4)
_cell_length_c                   14.2260(5)
_cell_angle_alpha                80.189(3)
_cell_angle_beta                 88.135(3)
_cell_angle_gamma                76.622(3)
_cell_volume                     1090.47(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    5670
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      74.23

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    9.709
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.23952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11606
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.022
_diffrn_reflns_theta_max         74.375
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4333
_reflns_number_gt                4312
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0873P)²+3.8855P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4333
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.26466(4) 0.52640(2) 0.19562(2) 0.02696(13) Uani 1 1 d . . . . .
N1 N 0.3530(5) 0.4101(3) 0.0914(3) 0.0311(7) Uani 1 1 d . . . . .
N2 N 0.1594(5) 0.6446(3) 0.0671(3) 0.0302(7) Uani 1 1 d . . . . .
C1 C 0.4421(6) 0.2914(4) 0.1077(3) 0.0341(9) Uani 1 1 d . . . . .
H1A H 0.4891 0.2563 0.1689 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4673(7) 0.2191(5) 0.0382(4) 0.0385(10) Uani 1 1 d . . . . .
H2A H 0.5309 0.1373 0.0520 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3964(7) 0.2705(5) -0.0524(4) 0.0414(11) Uani 1 1 d . . . . .
H3A H 0.4113 0.2236 -0.1006 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3028(7) 0.3924(5) -0.0709(3) 0.0380(10) Uani 1 1 d . . . . .
H4A H 0.2556 0.4285 -0.1319 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2799(6) 0.4607(4) 0.0026(3) 0.0332(9) Uani 1 1 d . . . . .
C6 C 0.1796(6) 0.5908(4) -0.0114(3) 0.0330(9) Uani 1 1 d . . . . .
C7 C 0.1087(7) 0.6567(5) -0.0994(3) 0.0386(10) Uani 1 1 d . . . . .
H7A H 0.1198 0.6184 -0.1526 0.046 Uiso 1 1 calc R U . . .
C8 C 0.0218(7) 0.7789(5) -0.1076(3) 0.0412(11) Uani 1 1 d . . . . .
H8A H -0.0285 0.8236 -0.1659 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0106(7) 0.8339(5) -0.0283(3) 0.0389(10) Uani 1 1 d . . . . .
H9A H -0.0434 0.9169 -0.0326 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0811(7) 0.7637(4) 0.0584(3) 0.0349(9) Uani 1 1 d . . . . .
H10A H 0.0736 0.8009 0.1121 0.042 Uiso 1 1 calc R U . . .
S1 S 0.42772(14) 0.39761(9) 0.31927(7) 0.0273(2) Uani 1 1 d . . . . .
S2 S 0.09292(14) 0.64623(9) 0.29439(7) 0.0278(2) Uani 1 1 d . . . . .
O1 O 0.4626(4) 0.4511(3) 0.4018(2) 0.0316(6) Uani 1 1 d . . . . .
O2 O 0.3171(4) 0.3008(3) 0.3482(2) 0.0325(6) Uani 1 1 d . . . . .
O3 O 0.6215(4) 0.3424(3) 0.2794(2) 0.0314(6) Uani 1 1 d . . . . .
O4 O 0.0545(4) 0.5817(3) 0.3889(2) 0.0313(6) Uani 1 1 d . . . . .
O5 O 0.1962(4) 0.7438(3) 0.3033(2) 0.0327(6) Uani 1 1 d . . . . .
O6 O -0.0982(4) 0.7018(3) 0.2437(2) 0.0313(6) Uani 1 1 d . . . . .
Na1 Na 0.2497(2) 0.49006(15) 0.52973(12) 0.0320(4) Uani 1 1 d . . . . .
Na2 Na 0.7531(2) 0.00308(15) 0.49352(11) 0.0306(3) Uani 1 1 d . . . . .
O1W O 0.4054(4) 0.3065(3) 0.6313(2) 0.0326(6) Uani 1 1 d . . . . .
H1WA H 0.3292 0.2943 0.6772 0.057(19) Uiso 1 1 d R . . . .
H1WB H 0.5295 0.3040 0.6470 0.046(16) Uiso 1 1 d R . . . .
O2W O 0.0827(5) 0.6569(3) 0.5984(2) 0.0324(6) Uani 1 1 d . . . . .
H2WB H -0.0241 0.6551 0.6157 0.025(12) Uiso 1 1 d R . . . .
H2WA H 0.1461 0.6534 0.6362 0.05(2) Uiso 1 1 d R . . . .
O3W O 1.0553(4) -0.1350(3) 0.4641(2) 0.0326(6) Uani 1 1 d . . . . .
H3WB H 1.0780 -0.1832 0.5023 0.041(17) Uiso 1 1 d R . . . .
H3WA H 1.0936 -0.1637 0.4139 0.045(16) Uiso 1 1 d R . . . .
O4W O 0.7883(5) 0.0913(3) 0.3290(2) 0.0331(6) Uani 1 1 d . . . . .
H4WA H 0.7278 0.1497 0.3202 0.027(14) Uiso 1 1 d R . . . .
H4WB H 0.9180 0.0847 0.3324 0.019(10) Uiso 1 1 d R . . . .
O5W O 0.4473(4) 0.1353(3) 0.5144(2) 0.0325(6) Uani 1 1 d . . . . .
H5WA H 0.4319 0.1827 0.5600 0.08(2) Uiso 1 1 d R . . . .
H5WB H 0.4100 0.1822 0.4664 0.058(19) Uiso 1 1 d R . . . .
O6W O 0.8102(5) -0.0879(3) 0.6617(2) 0.0340(7) Uani 1 1 d . . . . .
H6WB H 0.7640 -0.0518 0.7033 0.06(2) Uiso 1 1 d R . . . .
O7W O 0.6838(5) 0.0481(3) 0.8014(2) 0.0384(7) Uani 1 1 d . . . . .
H7WB H 0.5395 0.0552 0.8103 0.08(2) Uiso 1 1 d R . . . .
H7WA H 0.7052 0.0977 0.7810 0.031(16) Uiso 1 1 d R . . . .
O8W O 0.2852(5) 0.0504(3) 0.8046(2) 0.0398(7) Uani 1 1 d . . . . .
H8WB H 0.2251 0.1077 0.7940 0.042(17) Uiso 1 1 d R . . . .
H8WA H 0.2746 0.0153 0.7673 0.047(18) Uiso 1 1 d R . . . .
H6WA H 0.762(10) -0.132(6) 0.666(5) 0.043(19) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Pd1 N2 2.122(3) . ?
Pd1 N1 2.141(4) . ?
Pd1 S1 2.2439(10) . ?
Pd1 S2 2.2544(10) . ?
N1 C1 1.343(6) . ?
N1 C5 1.359(6) . ?
N2 C10 1.334(6) . ?
N2 C6 1.352(6) . ?
C1 C2 1.377(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.378(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.394(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.475(7) . ?
C6 C7 1.388(6) . ?
C7 C8 1.378(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.375(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.388(6) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
S1 O1 1.465(3) . ?
S1 O2 1.489(3) . ?
S1 O3 1.492(3) . ?
S2 O4 1.469(3) . ?
S2 O5 1.488(3) . ?
S2 O6 1.489(3) . ?
O1 Na1 2.348(3) . ?
O1 Na1 2.532(3) 2_666 ?
O4 Na1 2.402(3) . ?
O4 Na1 2.616(3) 2_566 ?
Na1 O2W 2.345(3) . ?
Na1 O1W 2.387(3) . ?
Na1 O1 2.532(3) 2_666 ?
Na1 O4 2.616(3) 2_566 ?
Na1 Na1 3.559(3) 2_566 ?
Na1 Na1 3.617(3) 2_666 ?
Na1 H2WA 2.5661 . ?
Na2 O5W 2.357(3) . ?
Na2 O5W 2.362(3) 2_656 ?
Na2 O3W 2.395(3) 2_756 ?
Na2 O3W 2.398(3) . ?
Na2 O4W 2.415(3) . ?
Na2 O6W 2.447(4) . ?
Na2 Na2 3.440(3) 2_756 ?
Na2 Na2 3.548(3) 2_656 ?
Na2 H4WB 2.6550 . ?
O1W H1WA 0.8436 . ?
O1W H1WB 0.8939 . ?
O2W H2WB 0.7808 . ?
O2W H2WA 0.6976 . ?
O3W Na2 2.395(3) 2_756 ?
O3W H3WB 0.6988 . ?
O3W H3WA 0.8464 . ?
O4W H4WA 0.6974 . ?
O4W H4WB 0.8925 . ?
O5W Na2 2.362(3) 2_656 ?
O5W H5WA 0.9037 . ?
O5W H5WB 0.8029 . ?
O6W H6WB 0.7963 . ?
O6W H6WA 0.67(7) . ?
O7W H7WB 0.9972 . ?
O7W H7WA 0.6407 . ?
O8W H8WB 0.6875 . ?
O8W H8WA 0.7336 . ?

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
N2 Pd1 N1 77.99(14) . . ?
N2 Pd1 S1 169.96(10) . . ?
N1 Pd1 S1 96.54(10) . . ?
N2 Pd1 S2 96.05(10) . . ?
N1 Pd1 S2 165.11(10) . . ?
S1 Pd1 S2 91.20(4) . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 Pd1 127.1(3) . . ?
C5 N1 Pd1 113.6(3) . . ?
C10 N2 C6 119.5(4) . . ?
C10 N2 Pd1 125.7(3) . . ?
C6 N2 Pd1 114.8(3) . . ?
N1 C1 C2 123.1(4) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C6 116.5(4) . . ?
C4 C5 C6 122.5(4) . . ?
N2 C6 C7 120.6(4) . . ?
N2 C6 C5 116.3(4) . . ?
C7 C6 C5 123.0(4) . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
N2 C10 C9 122.0(4) . . ?
N2 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
O1 S1 O2 110.48(18) . . ?
O1 S1 O3 108.90(17) . . ?
O2 S1 O3 108.72(18) . . ?
O1 S1 Pd1 116.39(13) . . ?
O2 S1 Pd1 107.22(13) . . ?
O3 S1 Pd1 104.80(12) . . ?
O4 S2 O5 110.69(18) . . ?
O4 S2 O6 108.95(18) . . ?
O5 S2 O6 109.12(18) . . ?
O4 S2 Pd1 114.78(13) . . ?
O5 S2 Pd1 109.04(13) . . ?
O6 S2 Pd1 103.96(12) . . ?
S1 O1 Na1 127.62(18) . . ?
S1 O1 Na1 136.46(18) . 2_666 ?
Na1 O1 Na1 95.59(11) . 2_666 ?
S2 O4 Na1 134.82(18) . . ?
S2 O4 Na1 134.86(18) . 2_566 ?
Na1 O4 Na1 90.26(11) . 2_566 ?
O2W Na1 O1 138.68(13) . . ?
O2W Na1 O1W 119.17(13) . . ?
O1 Na1 O1W 93.71(12) . . ?
O2W Na1 O4 86.87(12) . . ?
O1 Na1 O4 74.93(11) . . ?
O1W Na1 O4 147.08(13) . . ?
O2W Na1 O1 79.70(11) . 2_666 ?
O1 Na1 O1 84.41(11) . 2_666 ?
O1W Na1 O1 77.47(11) . 2_666 ?
O4 Na1 O1 130.30(12) . 2_666 ?
O2W Na1 O4 76.38(11) . 2_566 ?
O1 Na1 O4 138.61(12) . 2_566 ?
O1W Na1 O4 78.53(11) . 2_566 ?
O4 Na1 O4 89.74(11) . 2_566 ?
O1 Na1 O4 131.58(11) 2_666 2_566 ?
O2W Na1 Na1 77.89(10) . 2_566 ?
O1 Na1 Na1 112.09(11) . 2_566 ?
O1W Na1 Na1 114.85(11) . 2_566 ?
O4 Na1 Na1 47.30(8) . 2_566 ?
O1 Na1 Na1 157.55(11) 2_666 2_566 ?
O4 Na1 Na1 42.44(7) 2_566 2_566 ?
O2W Na1 Na1 111.24(11) . 2_666 ?
O1 Na1 Na1 44.17(8) . 2_666 ?
O1W Na1 Na1 83.69(10) . 2_666 ?
O4 Na1 Na1 106.50(10) . 2_666 ?
O1 Na1 Na1 40.24(8) 2_666 2_666 ?
O4 Na1 Na1 162.11(11) 2_566 2_666 ?
Na1 Na1 Na1 153.01(10) 2_566 2_666 ?
O2W Na1 H2WA 15.5 . . ?
O1 Na1 H2WA 138.7 . . ?
O1W Na1 H2WA 106.8 . . ?
O4 Na1 H2WA 101.6 . . ?
O1 Na1 H2WA 66.4 2_666 . ?
O4 Na1 H2WA 81.5 2_566 . ?
Na1 Na1 H2WA 91.5 2_566 . ?
Na1 Na1 H2WA 102.0 2_666 . ?
O5W Na2 O5W 82.51(12) . 2_656 ?
O5W Na2 O3W 94.66(12) . 2_756 ?
O5W Na2 O3W 168.27(13) 2_656 2_756 ?
O5W Na2 O3W 176.43(13) . . ?
O5W Na2 O3W 95.06(12) 2_656 . ?
O3W Na2 O3W 88.24(12) 2_756 . ?
O5W Na2 O4W 94.93(12) . . ?
O5W Na2 O4W 104.02(12) 2_656 . ?
O3W Na2 O4W 87.53(12) 2_756 . ?
O3W Na2 O4W 83.09(12) . . ?
O5W Na2 O6W 96.59(12) . . ?
O5W Na2 O6W 87.22(13) 2_656 . ?
O3W Na2 O6W 81.79(13) 2_756 . ?
O3W Na2 O6W 85.88(12) . . ?
O4W Na2 O6W 164.87(14) . . ?
O5W Na2 Na2 138.77(11) . 2_756 ?
O5W Na2 Na2 137.99(11) 2_656 2_756 ?
O3W Na2 Na2 44.15(8) 2_756 2_756 ?
O3W Na2 Na2 44.08(8) . 2_756 ?
O4W Na2 Na2 83.46(10) . 2_756 ?
O6W Na2 Na2 81.40(10) . 2_756 ?
O5W Na2 Na2 41.31(8) . 2_656 ?
O5W Na2 Na2 41.20(8) 2_656 2_656 ?
O3W Na2 Na2 134.90(11) 2_756 2_656 ?
O3W Na2 Na2 136.20(11) . 2_656 ?
O4W Na2 Na2 102.62(10) . 2_656 ?
O6W Na2 Na2 92.52(11) . 2_656 ?
Na2 Na2 Na2 173.91(11) 2_756 2_656 ?
O5W Na2 H4WB 110.1 . . ?
O5W Na2 H4WB 117.1 2_656 . ?
O3W Na2 H4WB 74.6 2_756 . ?
O3W Na2 H4WB 68.6 . . ?
O4W Na2 H4WB 19.5 . . ?
O6W Na2 H4WB 145.3 . . ?
Na2 Na2 H4WB 64.0 2_756 . ?
Na2 Na2 H4WB 122.1 2_656 . ?
Na1 O1W H1WA 107.8 . . ?
Na1 O1W H1WB 113.7 . . ?
H1WA O1W H1WB 115.8 . . ?
Na1 O2W H2WB 115.6 . . ?
Na1 O2W H2WA 100.6 . . ?
H2WB O2W H2WA 112.0 . . ?
Na2 O3W Na2 91.76(12) 2_756 . ?
Na2 O3W H3WB 100.4 2_756 . ?
Na2 O3W H3WB 110.3 . . ?
Na2 O3W H3WA 113.9 2_756 . ?
Na2 O3W H3WA 129.4 . . ?
H3WB O3W H3WA 107.0 . . ?
Na2 O4W H4WA 109.0 . . ?
Na2 O4W H4WB 95.6 . . ?
H4WA O4W H4WB 117.6 . . ?
Na2 O5W Na2 97.49(12) . 2_656 ?
Na2 O5W H5WA 120.7 . . ?
Na2 O5W H5WA 122.2 2_656 . ?
Na2 O5W H5WB 111.9 . . ?
Na2 O5W H5WB 98.6 2_656 . ?
H5WA O5W H5WB 104.1 . . ?
Na2 O6W H6WB 121.5 . . ?
Na2 O6W H6WA 102(6) . . ?
H6WB O6W H6WA 102.0 . . ?
H7WB O7W H7WA 113.2 . . ?
H8WB O8W H8WA 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.6(6) . . . . ?
Pd1 N1 C1 C2 169.9(3) . . . . ?
N1 C1 C2 C3 -0.6(7) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C1 N1 C5 C4 -2.3(6) . . . . ?
Pd1 N1 C5 C4 -172.1(3) . . . . ?
C1 N1 C5 C6 178.8(4) . . . . ?
Pd1 N1 C5 C6 9.0(5) . . . . ?
C3 C4 C5 N1 1.9(7) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
C10 N2 C6 C7 -4.0(6) . . . . ?
Pd1 N2 C6 C7 177.1(3) . . . . ?
C10 N2 C6 C5 175.9(4) . . . . ?
Pd1 N2 C6 C5 -3.0(5) . . . . ?
N1 C5 C6 N2 -4.1(6) . . . . ?
C4 C5 C6 N2 177.0(4) . . . . ?
N1 C5 C6 C7 175.8(4) . . . . ?
C4 C5 C6 C7 -3.2(7) . . . . ?
N2 C6 C7 C8 1.8(7) . . . . ?
C5 C6 C7 C8 -178.0(4) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C7 C8 C9 C10 -2.2(7) . . . . ?
C6 N2 C10 C9 3.1(7) . . . . ?
Pd1 N2 C10 C9 -178.1(3) . . . . ?
C8 C9 C10 N2 0.0(7) . . . . ?
O2 S1 O1 Na1 -37.1(3) . . . . ?
O3 S1 O1 Na1 -156.4(2) . . . . ?
Pd1 S1 O1 Na1 85.5(2) . . . . ?
O2 S1 O1 Na1 134.7(2) . . . 2_666 ?
O3 S1 O1 Na1 15.4(3) . . . 2_666 ?
Pd1 S1 O1 Na1 -102.7(2) . . . 2_666 ?
O5 S2 O4 Na1 -49.5(3) . . . . ?
O6 S2 O4 Na1 -169.5(2) . . . . ?
Pd1 S2 O4 Na1 74.5(3) . . . . ?
O5 S2 O4 Na1 134.1(2) . . . 2_566 ?
O6 S2 O4 Na1 14.2(3) . . . 2_566 ?
Pd1 S2 O4 Na1 -101.9(2) . . . 2_566 ?

_refine_diff_density_max         3.119
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.189

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x
_database_code_depnum_ccdc_archive 'CCDC 1527580'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;          
C114 H84 N26 Pd6, 5.479(F6 P), 0.521(F5 P), 9.521(C2 H3 N), 0.479(C2 H3), 0.521(F), 0.479(N)
;
_chemical_formula_sum            'C134 H114 F36 N36 P6 Pd6'
_chemical_formula_weight         3736.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1000 0.0920 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0140 0.9840 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.712(4)
_cell_length_b                   38.357(8)
_cell_length_c                   22.714(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.07(3)
_cell_angle_gamma                90
_cell_volume                     15313(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8315
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      25.18

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             7440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.812
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.70000
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchroton radiation'
_diffrn_measurement_device_type  'mar ccd'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            250948
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.046
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             30809
_reflns_number_gt                26260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       marccd
_computing_cell_refinement       'HKL2000 '
_computing_data_reduction        'HKL2000 '
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+11.1037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30809
_refine_ls_number_parameters     2048
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.11941(19) 0.36111(10) 0.36773(17) 0.0404(8) Uani 1 1 d . . . . .
H1 H 0.0717 0.3656 0.3723 0.049 Uiso 1 1 calc R U . . .
C2 C 0.1341(2) 0.33420(9) 0.33407(17) 0.0371(8) Uani 1 1 d . . . . .
H2 H 0.0996 0.3168 0.3112 0.044 Uiso 1 1 calc R U . . .
C3 C 0.21097(17) 0.33768(8) 0.34046(15) 0.0282(7) Uani 1 1 d . . . . .
C4 C 0.25746(17) 0.31482(8) 0.31621(14) 0.0263(6) Uani 1 1 d . . . . .
C5 C 0.22418(18) 0.29393(8) 0.26353(14) 0.0295(7) Uani 1 1 d . . . . .
H5 H 0.1714 0.2962 0.2405 0.035 Uiso 1 1 calc R U . . .
C6 C 0.26722(18) 0.26986(8) 0.24436(14) 0.0298(7) Uani 1 1 d . . . . .
H6 H 0.2437 0.2556 0.2087 0.036 Uiso 1 1 calc R U . . .
C7 C 0.34443(17) 0.26661(8) 0.27721(14) 0.0257(6) Uani 1 1 d . . . . .
C8 C 0.37908(16) 0.20525(8) 0.27954(14) 0.0267(6) Uani 1 1 d . . . . .
C9 C 0.34173(17) 0.19833(8) 0.32244(14) 0.0285(7) Uani 1 1 d . . . . .
H9 H 0.3225 0.2171 0.3398 0.034 Uiso 1 1 calc R U . . .
C10 C 0.33248(17) 0.16424(8) 0.33979(14) 0.0288(7) Uani 1 1 d . . . . .
H10 H 0.3068 0.1601 0.3687 0.035 Uiso 1 1 calc R U . . .
C11 C 0.36050(17) 0.13591(8) 0.31529(14) 0.0274(6) Uani 1 1 d . . . . .
C12 C 0.35332(18) 0.09955(9) 0.33309(15) 0.0310(7) Uani 1 1 d . . . . .
C13 C 0.3514(2) 0.04158(9) 0.33643(16) 0.0391(8) Uani 1 1 d . . . . .
H13 H 0.3531 0.0176 0.3263 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3608(2) 0.06933(9) 0.30089(17) 0.0392(8) Uani 1 1 d . . . . .
H14 H 0.3704 0.0682 0.2625 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1941(2) 0.01358(10) 0.38526(16) 0.0418(8) Uani 1 1 d . . . . .
H15 H 0.2040 0.0282 0.3552 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1225(2) -0.00103(11) 0.37113(18) 0.0479(9) Uani 1 1 d . . . . .
H16 H 0.0836 0.0038 0.3322 0.057 Uiso 1 1 calc R U . . .
C17 C 0.1084(2) -0.02294(11) 0.41507(19) 0.0509(10) Uani 1 1 d . . . . .
H17 H 0.0601 -0.0336 0.4062 0.061 Uiso 1 1 calc R U . . .
C18 C 0.1658(2) -0.02878(11) 0.47149(18) 0.0465(9) Uani 1 1 d . . . . .
H18 H 0.1571 -0.0436 0.5018 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2356(2) -0.01314(9) 0.48404(16) 0.0368(8) Uani 1 1 d . . . . .
C20 C 0.2986(2) -0.01519(9) 0.54433(15) 0.0364(8) Uani 1 1 d . . . . .
C21 C 0.4213(2) 0.00515(9) 0.60203(15) 0.0383(8) Uani 1 1 d . . . . .
H21 H 0.4644 0.0189 0.6042 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4221(2) -0.01339(10) 0.65447(17) 0.0467(8) Uani 1 1 d . U . . .
H22 H 0.4648 -0.0125 0.6921 0.056 Uiso 1 1 calc R U . . .
C23 C 0.3585(3) -0.03339(11) 0.65064(18) 0.0508(9) Uani 1 1 d . U . . .
H23 H 0.3575 -0.0464 0.6859 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2966(2) -0.03426(10) 0.59516(18) 0.0452(9) Uani 1 1 d . . . . .
H24 H 0.2531 -0.0479 0.5923 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5277(2) 0.04723(9) 0.52400(16) 0.0364(8) Uani 1 1 d . . . . .
H25 H 0.5470 0.0241 0.5292 0.044 Uiso 1 1 calc R U . . .
C26 C 0.57096(19) 0.07712(8) 0.53686(16) 0.0328(7) Uani 1 1 d . . . . .
H26 H 0.6249 0.0784 0.5523 0.039 Uiso 1 1 calc R U . . .
C27 C 0.52042(18) 0.10516(8) 0.52295(14) 0.0288(7) Uani 1 1 d . . . . .
C28 C 0.53564(17) 0.14279(8) 0.52798(14) 0.0262(6) Uani 1 1 d . . . . .
C29 C 0.60542(19) 0.15486(9) 0.56916(16) 0.0356(8) Uani 1 1 d . . . . .
H29 H 0.6410 0.1388 0.5952 0.043 Uiso 1 1 calc R U . . .
C30 C 0.62322(18) 0.19001(9) 0.57242(16) 0.0348(7) Uani 1 1 d . . . . .
H30 H 0.6706 0.1978 0.6010 0.042 Uiso 1 1 calc R U . . .
C31 C 0.57264(18) 0.21395(8) 0.53447(14) 0.0263(6) Uani 1 1 d . . . . .
C32 C 0.54241(16) 0.27594(8) 0.53660(13) 0.0241(6) Uani 1 1 d . . . . .
C33 C 0.52980(17) 0.30553(8) 0.49762(14) 0.0271(6) Uani 1 1 d . . . . .
H33 H 0.5571 0.3082 0.4695 0.032 Uiso 1 1 calc R U . . .
C34 C 0.47768(17) 0.33098(8) 0.49988(14) 0.0273(6) Uani 1 1 d . . . . .
H34 H 0.4710 0.3512 0.4743 0.033 Uiso 1 1 calc R U . . .
C35 C 0.43522(17) 0.32714(8) 0.53932(14) 0.0254(6) Uani 1 1 d . . . . .
C36 C 0.37450(17) 0.35143(8) 0.54067(14) 0.0270(6) Uani 1 1 d . . . . .
C37 C 0.3387(2) 0.35264(9) 0.58556(16) 0.0348(7) Uani 1 1 d . . . . .
H37 H 0.3499 0.3388 0.6223 0.042 Uiso 1 1 calc R U . . .
C38 C 0.2840(2) 0.37811(9) 0.56544(16) 0.0363(8) Uani 1 1 d . . . . .
H38 H 0.2499 0.3847 0.5863 0.044 Uiso 1 1 calc R U . . .
C39 C 0.44831(19) 0.29766(8) 0.57781(14) 0.0288(7) Uani 1 1 d . . . . .
H39 H 0.4202 0.2948 0.6053 0.035 Uiso 1 1 calc R U . . .
C40 C 0.50118(18) 0.27261(8) 0.57686(14) 0.0277(6) Uani 1 1 d . . . . .
H40 H 0.5093 0.2530 0.6039 0.033 Uiso 1 1 calc R U . . .
C41 C 0.65612(17) 0.25704(8) 0.51279(14) 0.0253(6) Uani 1 1 d . . . . .
C42 C 0.67232(18) 0.23492(9) 0.47145(14) 0.0308(7) Uani 1 1 d . . . . .
H42 H 0.6432 0.2143 0.4581 0.037 Uiso 1 1 calc R U . . .
C43 C 0.73152(17) 0.24256(9) 0.44872(14) 0.0299(7) Uani 1 1 d . . . . .
H43 H 0.7419 0.2270 0.4201 0.036 Uiso 1 1 calc R U . . .
C44 C 0.77510(17) 0.27250(9) 0.46757(14) 0.0295(7) Uani 1 1 d . . . . .
C45 C 0.83522(18) 0.28250(9) 0.44297(14) 0.0318(7) Uani 1 1 d . . . . .
C46 C 0.9329(2) 0.30727(11) 0.42451(16) 0.0436(9) Uani 1 1 d . . . . .
H46 H 0.9762 0.3212 0.4284 0.052 Uiso 1 1 calc R U . . .
C47 C 0.8958(2) 0.30558(11) 0.46825(17) 0.0438(9) Uani 1 1 d . . . . .
H47 H 0.9089 0.3176 0.5071 0.053 Uiso 1 1 calc R U . . .
C48 C 1.04536(19) 0.25089(11) 0.36588(16) 0.0432(9) Uani 1 1 d . . . . .
H48 H 1.0312 0.2561 0.4013 0.052 Uiso 1 1 calc R U . . .
C49 C 1.1113(2) 0.23256(12) 0.3746(2) 0.0526(10) Uani 1 1 d . . . . .
H49 H 1.1419 0.2251 0.4154 0.063 Uiso 1 1 calc R U . . .
C50 C 1.1324(2) 0.22505(13) 0.3237(2) 0.0597(11) Uani 1 1 d . . . . .
H50 H 1.1781 0.2127 0.3289 0.072 Uiso 1 1 calc R U . . .
C51 C 1.0861(2) 0.23578(12) 0.2646(2) 0.0545(11) Uani 1 1 d . . . . .
H51 H 1.0997 0.2309 0.2288 0.065 Uiso 1 1 calc R U . . .
C52 C 1.02072(19) 0.25342(10) 0.25865(16) 0.0388(8) Uani 1 1 d . . . . .
C53 C 0.9654(2) 0.26489(11) 0.19822(17) 0.0443(9) Uani 1 1 d . . . . .
C54 C 0.8491(2) 0.29195(12) 0.14810(16) 0.0499(10) Uani 1 1 d . . . . .
H54 H 0.8054 0.3035 0.1507 0.060 Uiso 1 1 calc R U . . .
C55 C 0.8563(3) 0.28765(14) 0.08974(17) 0.0605(13) Uani 1 1 d . . . . .
H55 H 0.8183 0.2960 0.0528 0.073 Uiso 1 1 calc R U . . .
C56 C 0.9198(3) 0.27110(15) 0.08694(19) 0.0679(14) Uani 1 1 d . . . . .
H56 H 0.9253 0.2671 0.0475 0.082 Uiso 1 1 calc R U . . .
C57 C 0.9759(3) 0.26018(13) 0.14128(19) 0.0594(12) Uani 1 1 d . . . . .
H57 H 1.0210 0.2496 0.1396 0.071 Uiso 1 1 calc R U . . .
C58 C 0.7528(2) 0.33000(10) 0.23945(17) 0.0405(8) Uani 1 1 d . . . . .
H58 H 0.7766 0.3503 0.2310 0.049 Uiso 1 1 calc R U . . .
C59 C 0.6771(2) 0.32720(9) 0.23128(17) 0.0405(8) Uani 1 1 d . . . . .
H59 H 0.6393 0.3447 0.2165 0.049 Uiso 1 1 calc R U . . .
C60 C 0.66684(18) 0.29341(9) 0.24905(15) 0.0311(7) Uani 1 1 d . . . . .
C61 C 0.59622(18) 0.27721(8) 0.25081(14) 0.0282(7) Uani 1 1 d . . . . .
C62 C 0.59544(18) 0.25040(9) 0.29209(15) 0.0310(7) Uani 1 1 d . . . . .
H62 H 0.6423 0.2410 0.3188 0.037 Uiso 1 1 calc R U . . .
C63 C 0.52792(18) 0.23725(8) 0.29506(15) 0.0306(7) Uani 1 1 d . . . . .
H63 H 0.5288 0.2193 0.3241 0.037 Uiso 1 1 calc R U . . .
C64 C 0.45899(17) 0.25028(8) 0.25576(14) 0.0260(6) Uani 1 1 d . . . . .
C65 C 0.45819(19) 0.27612(8) 0.21278(14) 0.0303(7) Uani 1 1 d . . . . .
H65 H 0.4110 0.2847 0.1851 0.036 Uiso 1 1 calc R U . . .
C66 C 0.52613(19) 0.28957(9) 0.21004(15) 0.0312(7) Uani 1 1 d . . . . .
H66 H 0.5250 0.3072 0.1804 0.037 Uiso 1 1 calc R U . . .
C67 C 0.67822(18) 0.19910(9) 0.20601(14) 0.0303(7) Uani 1 1 d . . . . .
H67 H 0.6626 0.2217 0.1896 0.036 Uiso 1 1 calc R U . . .
C68 C 0.64434(19) 0.17028(9) 0.17059(16) 0.0369(8) Uani 1 1 d . . . . .
H68 H 0.6055 0.1732 0.1309 0.044 Uiso 1 1 calc R U . . .
C69 C 0.6676(2) 0.13748(10) 0.19351(18) 0.0468(9) Uani 1 1 d . . . . .
H69 H 0.6459 0.1174 0.1694 0.056 Uiso 1 1 calc R U . . .
C70 C 0.7232(2) 0.13398(10) 0.25252(18) 0.0462(9) Uani 1 1 d . . . . .
H70 H 0.7400 0.1115 0.2691 0.055 Uiso 1 1 calc R U . . .
C71 C 0.75362(19) 0.16334(9) 0.28634(16) 0.0350(7) Uani 1 1 d . . . . .
C72 C 0.8122(2) 0.16260(9) 0.35003(16) 0.0370(8) Uani 1 1 d . . . . .
C73 C 0.89283(18) 0.19665(10) 0.43039(15) 0.0365(8) Uani 1 1 d . . . . .
H73 H 0.9120 0.2190 0.4462 0.044 Uiso 1 1 calc R U . . .
C74 C 0.9241(2) 0.16741(11) 0.46564(17) 0.0467(9) Uani 1 1 d . . . . .
H74 H 0.9626 0.1695 0.5057 0.056 Uiso 1 1 calc R U . . .
C75 C 0.8975(2) 0.13511(12) 0.4407(2) 0.0576(11) Uani 1 1 d . . . . .
H75 H 0.9175 0.1146 0.4639 0.069 Uiso 1 1 calc R U . . .
C76 C 0.8418(2) 0.13241(11) 0.3818(2) 0.0556(11) Uani 1 1 d . . . . .
H76 H 0.8246 0.1102 0.3639 0.067 Uiso 1 1 calc R U . . .
C77 C 0.75978(17) 0.29449(9) 0.51109(14) 0.0292(7) Uani 1 1 d . . . . .
H77 H 0.7892 0.3150 0.5247 0.035 Uiso 1 1 calc R U . . .
C78 C 0.70198(18) 0.28661(9) 0.53476(15) 0.0305(7) Uani 1 1 d . . . . .
H78 H 0.6937 0.3012 0.5656 0.037 Uiso 1 1 calc R U . . .
C79 C 0.50254(18) 0.20259(8) 0.49433(15) 0.0306(7) Uani 1 1 d . . . . .
H79 H 0.4669 0.2189 0.4691 0.037 Uiso 1 1 calc R U . . .
C80 C 0.48453(18) 0.16735(9) 0.49109(16) 0.0327(7) Uani 1 1 d . . . . .
H80 H 0.4365 0.1598 0.4632 0.039 Uiso 1 1 calc R U . . .
C81 C 0.3963(2) 0.12648(9) 0.60620(15) 0.0335(7) Uani 1 1 d . . . . .
H81 H 0.4435 0.1167 0.6075 0.040 Uiso 1 1 calc R U . . .
C82 C 0.3885(2) 0.13812(10) 0.66247(17) 0.0433(9) Uani 1 1 d . . . . .
H82 H 0.4290 0.1355 0.7013 0.052 Uiso 1 1 calc R U . . .
C83 C 0.3208(2) 0.15339(10) 0.65988(18) 0.0450(9) Uani 1 1 d . . . . .
H83 H 0.3147 0.1625 0.6968 0.054 Uiso 1 1 calc R U . . .
C84 C 0.2612(2) 0.15533(9) 0.60229(18) 0.0418(8) Uani 1 1 d . . . . .
H84 H 0.2139 0.1654 0.6001 0.050 Uiso 1 1 calc R U . . .
C85 C 0.2711(2) 0.14260(8) 0.54828(16) 0.0348(7) Uani 1 1 d . . . . .
C86 C 0.21141(19) 0.14102(9) 0.48687(16) 0.0362(8) Uani 1 1 d . . . . .
C87 C 0.1816(2) 0.12337(12) 0.38240(17) 0.0482(10) Uani 1 1 d . . . . .
H87 H 0.1966 0.1130 0.3505 0.058 Uiso 1 1 calc R U . . .
C88 C 0.1082(2) 0.13470(17) 0.3682(2) 0.0750(16) Uani 1 1 d . . . . .
H88 H 0.0730 0.1329 0.3267 0.090 Uiso 1 1 calc R U . . .
C89 C 0.0862(2) 0.14882(16) 0.4155(2) 0.0726(15) Uani 1 1 d . . . . .
H89 H 0.0353 0.1565 0.4064 0.087 Uiso 1 1 calc R U . . .
C90 C 0.1371(2) 0.15177(12) 0.47496(19) 0.0521(10) Uani 1 1 d . . . . .
H90 H 0.1218 0.1610 0.5076 0.062 Uiso 1 1 calc R U . . .
C91 C 0.39843(18) 0.14313(8) 0.27217(14) 0.0298(7) Uani 1 1 d . . . . .
H91 H 0.4180 0.1244 0.2549 0.036 Uiso 1 1 calc R U . . .
C92 C 0.40744(17) 0.17694(8) 0.25478(14) 0.0289(7) Uani 1 1 d . . . . .
H92 H 0.4330 0.1811 0.2258 0.035 Uiso 1 1 calc R U . . .
C93 C 0.37998(18) 0.28824(9) 0.32731(16) 0.0337(7) Uani 1 1 d . . . . .
H93 H 0.4334 0.2869 0.3483 0.040 Uiso 1 1 calc R U . . .
C94 C 0.33656(18) 0.31201(9) 0.34665(15) 0.0327(7) Uani 1 1 d . . . . .
H94 H 0.3609 0.3268 0.3813 0.039 Uiso 1 1 calc R U . . .
C95 C 0.2754(2) 0.40604(9) 0.27135(15) 0.0368(8) Uani 1 1 d . . . . .
H95 H 0.2338 0.3918 0.2713 0.044 Uiso 1 1 calc R U . . .
C96 C 0.2742(2) 0.42151(10) 0.21534(18) 0.0490(10) Uani 1 1 d . . . . .
H96 H 0.2328 0.4179 0.1775 0.059 Uiso 1 1 calc R U . . .
C97 C 0.3349(2) 0.44215(12) 0.21671(18) 0.0553(11) Uani 1 1 d . . . . .
H97 H 0.3355 0.4529 0.1792 0.066 Uiso 1 1 calc R U . . .
C98 C 0.3947(2) 0.44745(11) 0.27170(17) 0.0509(10) Uani 1 1 d . . . . .
H98 H 0.4366 0.4616 0.2724 0.061 Uiso 1 1 calc R U . . .
C99 C 0.3926(2) 0.43154(9) 0.32649(16) 0.0362(8) Uani 1 1 d . . . . .
C100 C 0.44992(19) 0.43664(9) 0.38909(15) 0.0328(7) Uani 1 1 d . . . . .
C101 C 0.48208(19) 0.42456(9) 0.49602(15) 0.0327(7) Uani 1 1 d . . . . .
H101 H 0.4723 0.4123 0.5288 0.039 Uiso 1 1 calc R U . . .
C102 C 0.5436(2) 0.44708(10) 0.51048(17) 0.0445(9) Uani 1 1 d . . . . .
H102 H 0.5750 0.4506 0.5529 0.053 Uiso 1 1 calc R U . . .
C103 C 0.5588(2) 0.46432(11) 0.46289(18) 0.0512(10) Uani 1 1 d . . . . .
H103 H 0.6012 0.4796 0.4722 0.061 Uiso 1 1 calc R U . . .
C104 C 0.5122(2) 0.45923(10) 0.40190(17) 0.0464(9) Uani 1 1 d . . . . .
H104 H 0.5221 0.4710 0.3687 0.056 Uiso 1 1 calc R U . . .
C105 C 0.2850(2) 0.46802(9) 0.56105(16) 0.0400(8) Uani 1 1 d . . . . .
H105 H 0.3202 0.4494 0.5759 0.048 Uiso 1 1 calc R U . . .
C106 C 0.2944(2) 0.49796(10) 0.59679(19) 0.0472(9) Uani 1 1 d . . . . .
H106 H 0.3343 0.4997 0.6361 0.057 Uiso 1 1 calc R U . . .
C107 C 0.2443(3) 0.52522(11) 0.5739(2) 0.0583(11) Uani 1 1 d . . . . .
H107 H 0.2495 0.5461 0.5974 0.070 Uiso 1 1 calc R U . . .
C108 C 0.1861(3) 0.52191(11) 0.5161(2) 0.0639(12) Uani 1 1 d . . . . .
H108 H 0.1515 0.5405 0.4998 0.077 Uiso 1 1 calc R U . . .
C109 C 0.1793(2) 0.49092(10) 0.4825(2) 0.0499(10) Uani 1 1 d . . . . .
C110 C 0.1244(3) 0.48467(11) 0.4182(2) 0.0585(11) Uani 1 1 d . . . . .
C111 C 0.0872(3) 0.44713(13) 0.3329(2) 0.0634(12) Uani 1 1 d . U . . .
H111 H 0.0928 0.4251 0.3157 0.076 Uiso 1 1 calc R U . . .
C112 C 0.0366(4) 0.46990(15) 0.2964(3) 0.107(2) Uani 1 1 d . . . . .
H112 H 0.0078 0.4646 0.2541 0.128 Uiso 1 1 calc R U . . .
C113 C 0.0280(4) 0.50147(17) 0.3232(4) 0.127(3) Uani 1 1 d . . . . .
H113 H -0.0091 0.5177 0.2995 0.152 Uiso 1 1 calc R U . . .
C114 C 0.0728(3) 0.50947(15) 0.3837(3) 0.095(2) Uani 1 1 d . . . . .
H114 H 0.0685 0.5314 0.4015 0.114 Uiso 1 1 calc R U . . .
C115 C 0.0904(3) 0.68246(18) 0.2613(3) 0.0820(17) Uani 1 1 d . . . . .
C116 C 0.1299(4) 0.6861(2) 0.3272(3) 0.120(3) Uani 1 1 d . . . . .
H11A H 0.1591 0.7079 0.3352 0.179 Uiso 1 1 calc R U . . .
H11B H 0.1646 0.6664 0.3423 0.179 Uiso 1 1 calc R U . . .
H11C H 0.0931 0.6867 0.3492 0.179 Uiso 1 1 calc R U . . .
C117 C 0.2916(2) 0.49814(11) 0.3706(2) 0.0529(10) Uani 1 1 d . . . . .
C118 C 0.2532(3) 0.51290(19) 0.3106(3) 0.102(2) Uani 1 1 d . . . . .
H11D H 0.2221 0.4950 0.2827 0.153 Uiso 1 1 calc R U . . .
H11E H 0.2906 0.5219 0.2931 0.153 Uiso 1 1 calc R U . . .
H11F H 0.2204 0.5320 0.3148 0.153 Uiso 1 1 calc R U . . .
C119 C 0.1683(3) 0.44090(11) 0.03819(19) 0.0499(10) Uani 1 1 d . . . . .
C120 C 0.0853(3) 0.44474(17) 0.0144(3) 0.0919(19) Uani 1 1 d . . . . .
H12D H 0.0661 0.4415 -0.0312 0.138 Uiso 1 1 calc R U . . .
H12E H 0.0716 0.4681 0.0246 0.138 Uiso 1 1 calc R U . . .
H12F H 0.0625 0.4272 0.0339 0.138 Uiso 1 1 calc R U . . .
C121 C 0.6154(2) 0.35347(10) 0.87463(17) 0.0405(8) Uani 1 1 d . . . . .
C122 C 0.5755(2) 0.38319(10) 0.88749(19) 0.0497(10) Uani 1 1 d . . . . .
H12G H 0.5646 0.3999 0.8529 0.075 Uiso 1 1 calc R U . . .
H12H H 0.6073 0.3944 0.9265 0.075 Uiso 1 1 calc R U . . .
H12I H 0.5277 0.3754 0.8918 0.075 Uiso 1 1 calc R U . . .
C123 C 0.5585(3) 0.35619(11) 0.3624(2) 0.0558(11) Uani 1 1 d . . . . .
C124 C 0.6396(3) 0.35063(18) 0.3814(3) 0.0925(19) Uani 1 1 d . . . . .
H12J H 0.6544 0.3487 0.3442 0.139 Uiso 1 1 calc R U . . .
H12K H 0.6531 0.3291 0.4060 0.139 Uiso 1 1 calc R U . . .
H12L H 0.6664 0.3704 0.4070 0.139 Uiso 1 1 calc R U . . .
C125 C 0.2937(2) 0.23781(12) 0.46553(17) 0.0428(9) Uani 1 1 d . . . . .
C126 C 0.2779(2) 0.27471(11) 0.4722(2) 0.0496(10) Uani 1 1 d . . . . .
H12M H 0.2317 0.2816 0.4379 0.074 Uiso 1 1 calc R U . . .
H12N H 0.3208 0.2888 0.4706 0.074 Uiso 1 1 calc R U . . .
H12O H 0.2705 0.2784 0.5124 0.074 Uiso 1 1 calc R U . . .
C127 C 1.0430(4) 0.42207(19) 0.7503(3) 0.119(3) Uani 1 1 d D . . . .
C128 C 0.9627(3) 0.4089(2) 0.7250(4) 0.131(3) Uani 1 1 d D . . . .
H12A H 0.9526 0.3993 0.6829 0.197 Uiso 1 1 calc R U . . .
H12B H 0.9274 0.4281 0.7230 0.197 Uiso 1 1 calc R U . . .
H12C H 0.9557 0.3905 0.7526 0.197 Uiso 1 1 calc R U . . .
C131 C 0.7934(4) 0.38617(16) 0.0578(3) 0.110(3) Uani 1 1 d . . . . .
C132 C 0.8154(5) 0.3921(3) 0.1277(4) 0.150(4) Uani 1 1 d . . . . .
H13G H 0.7745 0.4048 0.1362 0.225 Uiso 1 1 calc R U . . .
H13H H 0.8624 0.4059 0.1427 0.225 Uiso 1 1 calc R U . . .
H13I H 0.8235 0.3696 0.1494 0.225 Uiso 1 1 calc R U . . .
C133 C 0.8137(4) 0.5427(2) 0.3321(3) 0.097(2) Uani 1 1 d . . . . .
C134 C 0.8149(7) 0.5101(3) 0.3006(4) 0.181(5) Uani 1 1 d . . . . .
H13D H 0.8341 0.5141 0.2661 0.271 Uiso 1 1 calc R U . . .
H13E H 0.7632 0.5006 0.2840 0.271 Uiso 1 1 calc R U . . .
H13F H 0.8482 0.4935 0.3305 0.271 Uiso 1 1 calc R U . . .
C135 C 0.8734(7) 0.6564(2) 0.3078(4) 0.069(3) Uani 0.521(2) 1 d . . P . .
C136 C 0.8114(4) 0.6542(2) 0.3253(4) 0.0479(18) Uiso 0.521(2) 1 d . . P . .
H13A H 0.7655 0.6529 0.2879 0.072 Uiso 0.521(2) 1 calc R U P . .
H13B H 0.8087 0.6749 0.3497 0.072 Uiso 0.521(2) 1 calc R U P . .
H13C H 0.8150 0.6333 0.3509 0.072 Uiso 0.521(2) 1 calc R U P . .
C137 C 0.1033(6) 0.5963(3) 0.6285(5) 0.067(3) Uani 0.479(2) 1 d . . P A 1
C138 C 0.1680(4) 0.6127(2) 0.6174(4) 0.045(2) Uani 0.479(2) 1 d . . P A 1
H13J H 0.1573 0.6148 0.5722 0.068 Uiso 0.479(2) 1 calc R U P A 1
H13K H 0.2135 0.5983 0.6360 0.068 Uiso 0.479(2) 1 calc R U P A 1
H13L H 0.1765 0.6359 0.6366 0.068 Uiso 0.479(2) 1 calc R U P A 1
F1 F 0.86869(13) 0.77181(7) 0.38914(10) 0.0559(6) Uani 1 1 d . . . . .
F2 F 0.95202(13) 0.76111(7) 0.48499(11) 0.0604(7) Uani 1 1 d . . . . .
F3 F 0.82806(16) 0.77081(7) 0.47177(12) 0.0622(7) Uani 1 1 d . . . . .
F4 F 0.87834(13) 0.71718(6) 0.49820(11) 0.0530(6) Uani 1 1 d . . . . .
F5 F 0.79305(13) 0.72736(7) 0.40121(10) 0.0587(6) Uani 1 1 d . . . . .
F6 F 0.91715(15) 0.71743(7) 0.41413(13) 0.0634(7) Uani 1 1 d . . . . .
F7 F 0.53924(12) 0.54300(6) 0.39187(9) 0.0462(5) Uani 1 1 d . . . . .
F8 F 0.5155(3) 0.52685(7) 0.29293(12) 0.1039(13) Uani 1 1 d . . . . .
F9 F 0.58747(14) 0.57426(7) 0.33006(12) 0.0638(7) Uani 1 1 d . . . . .
F10 F 0.46952(14) 0.58026(6) 0.25787(10) 0.0565(6) Uani 1 1 d . . . . .
F11 F 0.42094(16) 0.55009(10) 0.32043(15) 0.1024(13) Uani 1 1 d . . . . .
F12 F 0.49487(16) 0.59735(7) 0.35871(11) 0.0651(7) Uani 1 1 d . . . . .
F13 F 0.6431(6) 0.41168(15) 0.2822(2) 0.272(5) Uani 1 1 d . . . . .
F14 F 0.6727(4) 0.41097(14) 0.2011(3) 0.170(2) Uani 1 1 d . . . . .
F15 F 0.6916(4) 0.4586(2) 0.2678(2) 0.209(3) Uani 1 1 d . U . . .
F16 F 0.6119(4) 0.45922(10) 0.1777(2) 0.209(3) Uani 1 1 d . U . . .
F17 F 0.5582(5) 0.4141(3) 0.1898(4) 0.278(5) Uani 1 1 d . U . . .
F18 F 0.5778(3) 0.45601(18) 0.2665(3) 0.218(4) Uani 1 1 d . . . . .
F19 F 0.0155(3) 0.39665(18) 0.1973(2) 0.196(3) Uani 1 1 d . . . . .
F20 F -0.0023(4) 0.34721(14) 0.1499(3) 0.191(3) Uani 1 1 d . U . . .
F21 F 0.0676(2) 0.36462(13) 0.0937(2) 0.1297(16) Uani 1 1 d . . . . .
F22 F 0.1153(2) 0.36694(16) 0.1964(2) 0.160(2) Uani 1 1 d . . . . .
F23 F -0.0318(2) 0.39578(14) 0.09356(19) 0.1347(16) Uani 1 1 d . U . . .
F24 F 0.0844(4) 0.41553(16) 0.1419(3) 0.187(3) Uani 1 1 d . U . . .
F25 F 0.11826(16) 0.55300(7) 0.08991(11) 0.0668(7) Uani 1 1 d . . . . .
F26 F 0.16267(19) 0.50616(8) 0.15432(15) 0.0860(9) Uani 1 1 d . . . . .
F27 F 0.0396(2) 0.51045(10) 0.09620(19) 0.1180(14) Uani 1 1 d . . . . .
F28 F 0.0790(2) 0.51717(13) 0.20079(18) 0.1265(15) Uani 1 1 d . . . . .
F29 F 0.1621(2) 0.55858(8) 0.19387(13) 0.0921(11) Uani 1 1 d . . . . .
F30 F 0.0349(2) 0.56237(12) 0.13699(15) 0.1114(13) Uani 1 1 d . . . . .
F31 F 0.2857(3) 0.63241(11) 0.4426(2) 0.0549(12) Uani 0.521(2) 1 d . . P . .
F32 F 0.1992(2) 0.61003(13) 0.3533(2) 0.0556(12) Uani 0.521(2) 1 d . . P . .
F33 F 0.1613(3) 0.62756(16) 0.4326(3) 0.0755(15) Uani 0.521(2) 1 d . U P . .
F34 F 0.2532(3) 0.59207(16) 0.49834(19) 0.083 Uani 0.5214 1 d . . P . .
F35 F 0.2885(4) 0.57741(16) 0.4170(4) 0.125(3) Uani 0.521(2) 1 d . . P . .
F36 F 0.1673(4) 0.57020(17) 0.4086(3) 0.111(3) Uani 0.521(2) 1 d . . P . .
F37 F 0.0148(4) 0.60658(16) 0.5695(4) 0.095(2) Uani 0.479(2) 1 d . . P A 2
F38 F -0.0130(4) 0.55484(19) 0.5034(3) 0.0862(19) Uani 0.479(2) 1 d . . P A 2
F39 F -0.0374(4) 0.62501(17) 0.4700(3) 0.091(2) Uani 0.479(2) 1 d . . P A 2
F40 F -0.1124(4) 0.5864(3) 0.4568(4) 0.118(3) Uani 0.479(2) 1 d . . P A 2
F41 F -0.0252(5) 0.5787(2) 0.4105(4) 0.113(3) Uani 0.479(2) 1 d . . P A 2
F42 F 0.0676(5) 0.5922(2) 0.5014(5) 0.124(3) Uani 0.479(2) 1 d . . P A 2
N1 N 0.28598(15) 0.39211(7) 0.51225(13) 0.0317(6) Uani 1 1 d . . . . .
N2 N 0.34227(14) 0.37593(7) 0.49568(12) 0.0271(5) Uani 1 1 d . . . . .
N3 N 0.23928(14) 0.36557(7) 0.37685(12) 0.0287(6) Uani 1 1 d . . . . .
N4 N 0.18320(15) 0.38044(7) 0.39355(13) 0.0329(6) Uani 1 1 d . . . . .
N5 N 0.38753(14) 0.23941(7) 0.26042(11) 0.0258(5) Uani 1 1 d . . . . .
N6 N 0.34013(15) 0.08992(7) 0.38509(12) 0.0287(5) Uani 1 1 d . U . . .
N7 N 0.44784(15) 0.09176(7) 0.50177(12) 0.0295(6) Uani 1 1 d . . . . .
N8 N 0.45256(16) 0.05619(7) 0.50265(13) 0.0326(6) Uani 1 1 d . . . . .
N9 N 0.33951(16) 0.05393(7) 0.38712(13) 0.0357(6) Uani 1 1 d . . . . .
N10 N 0.25035(16) 0.00763(7) 0.44066(13) 0.0337(6) Uani 1 1 d . . . . .
N11 N 0.36196(16) 0.00450(7) 0.54824(12) 0.0331(6) Uani 1 1 d . . . . .
N12 N 0.59566(14) 0.24976(7) 0.53530(12) 0.0263(5) Uani 1 1 d . . . . .
N13 N 0.83775(15) 0.27096(7) 0.38706(12) 0.0309(6) Uani 1 1 d . . . . .
N14 N 0.73568(14) 0.27689(7) 0.26742(12) 0.0284(6) Uani 1 1 d . . . . .
N15 N 0.78840(15) 0.29981(8) 0.26114(13) 0.0340(6) Uani 1 1 d . . . . .
N16 N 0.89787(16) 0.28617(8) 0.37608(13) 0.0366(7) Uani 1 1 d . . . . .
N17 N 1.00037(15) 0.26175(8) 0.30927(13) 0.0344(6) Uani 1 1 d . . . . .
N18 N 0.90220(16) 0.28029(8) 0.20140(12) 0.0361(7) Uani 1 1 d . . . . .
N19 N 0.73249(14) 0.19608(7) 0.26279(12) 0.0284(6) Uani 1 1 d . . . . .
N20 N 0.83636(15) 0.19459(8) 0.37471(12) 0.0309(6) Uani 1 1 d . U . . .
N21 N 0.33965(15) 0.12862(7) 0.55093(12) 0.0306(5) Uani 1 1 d . U . . .
N22 N 0.23252(15) 0.12653(8) 0.44030(13) 0.0350(6) Uani 1 1 d . . . . .
N23 N 0.33348(15) 0.41072(7) 0.32505(12) 0.0302(6) Uani 1 1 d . . . . .
N24 N 0.43613(15) 0.41976(7) 0.43665(12) 0.0289(6) Uani 1 1 d . . . . .
N25 N 0.22773(16) 0.46428(7) 0.50578(13) 0.0349(6) Uani 1 1 d . . . . .
N26 N 0.13049(19) 0.45407(8) 0.39284(15) 0.0480(8) Uani 1 1 d . U . . .
N27 N 0.0586(3) 0.68084(13) 0.2077(2) 0.0799(13) Uani 1 1 d . . . . .
N28 N 0.3205(2) 0.48614(9) 0.41844(18) 0.0552(9) Uani 1 1 d . . . . .
N29 N 0.2323(2) 0.43859(8) 0.05652(16) 0.0497(8) Uani 1 1 d . . . . .
N30 N 0.6470(2) 0.32967(10) 0.86484(18) 0.0582(9) Uani 1 1 d . . . . .
N31 N 0.4953(3) 0.35911(12) 0.3481(3) 0.108(2) Uani 1 1 d . . . . .
N32 N 0.30519(18) 0.20879(10) 0.45994(16) 0.0490(8) Uani 1 1 d . . . . .
N33 N 1.1122(2) 0.43434(10) 0.76399(19) 0.0735(13) Uani 1 1 d . . . . .
N34 N 0.9294(8) 0.6591(2) 0.2951(6) 0.128(5) Uani 0.521(2) 1 d . . P . .
N35 N 0.7685(3) 0.38365(14) 0.0066(2) 0.1029(19) Uani 1 1 d . . . . .
N36 N 0.8168(5) 0.5687(2) 0.3598(4) 0.165(3) Uani 1 1 d . . . . .
N37 N 0.0487(4) 0.58248(18) 0.6338(3) 0.048 Uani 0.4786 1 d . . P A 1
P1 P 0.87270(5) 0.74415(3) 0.44312(4) 0.0408(2) Uani 1 1 d . . . . .
P2 P 0.50395(6) 0.56171(3) 0.32481(4) 0.0396(2) Uani 1 1 d . . . . .
P3 P 0.62147(11) 0.43433(3) 0.23008(7) 0.0842(5) Uani 1 1 d . U . . .
P4 P 0.04075(9) 0.37940(4) 0.14708(7) 0.0787(4) Uani 1 1 d . U . . .
P5 P 0.10017(7) 0.53476(4) 0.14643(6) 0.0642(3) Uani 1 1 d . . . . .
P6 P 0.22634(12) 0.60200(5) 0.42568(9) 0.0454(5) Uani 0.521(2) 1 d . U P . .
P7 P -0.0176(2) 0.58935(11) 0.4846(2) 0.0979(13) Uani 0.479(2) 1 d . . P A 2
Pd1 Pd 0.20802(2) 0.42195(2) 0.45061(2) 0.03138(7) Uani 1 1 d . . . . .
Pd2 Pd 0.33993(2) 0.39092(2) 0.40924(2) 0.02436(6) Uani 1 1 d . . . . .
Pd3 Pd 0.34207(2) 0.11080(2) 0.46827(2) 0.02636(7) Uani 1 1 d . U . . .
Pd4 Pd 0.35290(2) 0.03058(2) 0.46920(2) 0.02930(7) Uani 1 1 d . . . . .
Pd5 Pd 0.78283(2) 0.23529(2) 0.32223(2) 0.02609(7) Uani 1 1 d . U . . .
Pd6 Pd 0.89745(2) 0.28365(2) 0.28820(2) 0.03076(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N4 1.356(4) . ?
C1 C2 1.368(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.401(5) . ?
C2 H2 0.9500 . ?
C3 N3 1.344(4) . ?
C3 C4 1.469(4) . ?
C4 C5 1.397(4) . ?
C4 C94 1.406(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 C93 1.381(4) . ?
C7 N5 1.448(4) . ?
C8 N5 1.406(4) . ?
C8 C9 1.406(4) . ?
C8 C92 1.408(4) . ?
C9 C10 1.394(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(4) . ?
C10 H10 0.9500 . ?
C11 C91 1.420(4) . ?
C11 C12 1.471(5) . ?
C12 N6 1.339(4) . ?
C12 C14 1.403(5) . ?
C13 N9 1.332(4) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N10 1.355(4) . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 N10 1.367(4) . ?
C19 C20 1.471(5) . ?
C20 C24 1.378(5) . ?
C20 N11 1.382(5) . ?
C21 N11 1.339(4) . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N8 1.365(4) . ?
C25 C26 1.376(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(4) . ?
C26 H26 0.9500 . ?
C27 N7 1.375(4) . ?
C27 C28 1.468(4) . ?
C28 C80 1.398(4) . ?
C28 C29 1.399(5) . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(4) . ?
C30 H30 0.9500 . ?
C31 C79 1.386(4) . ?
C31 N12 1.438(4) . ?
C32 C40 1.390(4) . ?
C32 C33 1.408(4) . ?
C32 N12 1.422(4) . ?
C33 C34 1.393(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(4) . ?
C34 H34 0.9500 . ?
C35 C39 1.398(4) . ?
C35 C36 1.478(4) . ?
C36 N2 1.367(4) . ?
C36 C37 1.400(4) . ?
C37 C38 1.375(5) . ?
C37 H37 0.9500 . ?
C38 N1 1.334(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.374(4) . ?
C41 C78 1.407(5) . ?
C41 N12 1.420(4) . ?
C42 C43 1.404(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(5) . ?
C43 H43 0.9500 . ?
C44 C77 1.402(4) . ?
C44 C45 1.468(4) . ?
C45 N13 1.361(4) . ?
C45 C47 1.396(5) . ?
C46 N16 1.341(4) . ?
C46 C47 1.396(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 N17 1.339(5) . ?
C48 C49 1.373(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.376(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.363(5) . ?
C51 H51 0.9500 . ?
C52 N17 1.367(4) . ?
C52 C53 1.475(5) . ?
C53 N18 1.345(5) . ?
C53 C57 1.385(5) . ?
C54 N18 1.352(5) . ?
C54 C55 1.387(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.367(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 N15 1.342(5) . ?
C58 C59 1.369(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.390(5) . ?
C59 H59 0.9500 . ?
C60 N14 1.366(4) . ?
C60 C61 1.473(5) . ?
C61 C62 1.395(5) . ?
C61 C66 1.403(5) . ?
C62 C63 1.383(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(4) . ?
C64 N5 1.439(4) . ?
C65 C66 1.393(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 N19 1.345(4) . ?
C67 C68 1.386(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.374(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.393(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.372(5) . ?
C70 H70 0.9500 . ?
C71 N19 1.369(4) . ?
C71 C72 1.485(5) . ?
C72 N20 1.360(5) . ?
C72 C76 1.376(5) . ?
C73 N20 1.343(4) . ?
C73 C74 1.386(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.389(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.396(4) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.389(5) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 N21 1.339(4) . ?
C81 C82 1.408(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.379(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.400(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.391(5) . ?
C84 H84 0.9500 . ?
C85 N21 1.372(4) . ?
C85 C86 1.459(5) . ?
C86 N22 1.368(4) . ?
C86 C90 1.386(5) . ?
C87 N22 1.339(5) . ?
C87 C88 1.369(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.385(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.364(6) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.383(5) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C94 1.389(5) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 N23 1.339(4) . ?
C95 C96 1.397(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.376(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.376(5) . ?
C97 H97 0.9500 . ?
C98 C99 1.399(5) . ?
C98 H98 0.9500 . ?
C99 N23 1.355(4) . ?
C99 C100 1.471(5) . ?
C100 N24 1.358(4) . ?
C100 C104 1.400(5) . ?
C101 N24 1.340(4) . ?
C101 C102 1.386(5) . ?
C101 H101 0.9500 . ?
C102 C103 1.378(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.374(5) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 N25 1.350(5) . ?
C105 C106 1.382(5) . ?
C105 H105 0.9500 . ?
C106 C107 1.382(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.394(7) . ?
C107 H107 0.9500 . ?
C108 C109 1.394(6) . ?
C108 H108 0.9500 . ?
C109 N25 1.348(5) . ?
C109 C110 1.489(6) . ?
C110 N26 1.330(5) . ?
C110 C114 1.390(6) . ?
C111 C112 1.344(7) . ?
C111 N26 1.351(5) . ?
C111 H111 0.9500 . ?
C112 C113 1.388(9) . ?
C112 H112 0.9500 . ?
C113 C114 1.377(8) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 N27 1.159(7) . ?
C115 C116 1.430(8) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 N28 1.132(5) . ?
C117 C118 1.422(7) . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C119 N29 1.128(5) . ?
C119 C120 1.467(7) . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C121 N30 1.150(5) . ?
C121 C122 1.446(6) . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 N31 1.119(6) . ?
C123 C124 1.445(7) . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 N32 1.149(5) . ?
C125 C126 1.464(6) . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 N33 1.312(8) . ?
C127 C128 1.5006(11) . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C131 N35 1.097(7) . ?
C131 C132 1.515(10) . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 N36 1.170(10) . ?
C133 C134 1.444(12) . ?
C134 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C135 N34 1.184(14) . ?
C135 C136 1.351(13) . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 0.9800 . ?
C137 N37 1.193(11) . ?
C137 C138 1.460(13) . ?
C138 H13J 0.9800 . ?
C138 H13K 0.9800 . ?
C138 H13L 0.9800 . ?
F1 P1 1.604(2) . ?
F2 P1 1.600(2) . ?
F3 P1 1.594(3) . ?
F4 P1 1.599(2) . ?
F5 P1 1.603(2) . ?
F6 P1 1.598(3) . ?
F7 P2 1.606(2) . ?
F8 P2 1.570(3) . ?
F9 P2 1.600(3) . ?
F10 P2 1.600(2) . ?
F11 P2 1.586(3) . ?
F12 P2 1.606(3) . ?
F13 P3 1.412(5) . ?
F14 P3 1.608(5) . ?
F15 P3 1.598(5) . ?
F16 P3 1.487(4) . ?
F17 P3 1.450(6) . ?
F18 P3 1.583(5) . ?
F19 P4 1.528(5) . ?
F20 P4 1.488(5) . ?
F21 P4 1.570(4) . ?
F22 P4 1.535(4) . ?
F23 P4 1.606(4) . ?
F24 P4 1.633(5) . ?
F25 P5 1.597(3) . ?
F26 P5 1.568(3) . ?
F27 P5 1.602(3) . ?
F28 P5 1.572(3) . ?
F29 P5 1.575(3) . ?
F30 P5 1.575(4) . ?
F31 P6 1.565(5) . ?
F32 P6 1.575(5) . ?
F33 P6 1.612(6) . ?
F34 P6 1.598(4) . ?
F35 P6 1.562(7) . ?
F36 P6 1.601(5) . ?
F37 P7 1.929(9) . ?
F38 P7 1.385(8) . ?
F39 P7 1.426(7) . ?
F40 P7 1.670(9) . ?
F41 P7 1.688(9) . ?
F42 P7 1.511(9) . ?
N1 N2 1.381(4) . ?
N1 Pd1 1.999(3) . ?
N2 Pd2 2.032(3) . ?
N3 N4 1.358(4) . ?
N3 Pd2 2.021(3) . ?
N4 Pd1 2.004(3) . ?
N6 N9 1.381(4) . ?
N6 Pd3 2.041(3) . ?
N7 N8 1.367(4) . ?
N7 Pd3 1.999(3) . ?
N8 Pd4 2.012(3) . ?
N9 Pd4 2.005(3) . ?
N10 Pd4 2.006(3) . ?
N11 Pd4 2.011(3) . ?
N13 N16 1.364(4) . ?
N13 Pd5 2.014(3) . ?
N14 N15 1.365(4) . ?
N14 Pd5 2.030(3) . ?
N15 Pd6 2.016(3) . ?
N16 Pd6 1.996(3) . ?
N17 Pd6 2.002(3) . ?
N18 Pd6 2.008(3) . ?
N19 Pd5 2.025(3) . ?
N20 Pd5 2.011(3) . ?
N21 Pd3 2.013(3) . ?
N22 Pd3 2.019(3) . ?
N23 Pd2 2.022(3) . ?
N24 Pd2 2.021(3) . ?
N25 Pd1 2.006(3) . ?
N26 Pd1 2.009(3) . ?
Pd1 Pd2 3.1596(7) . ?
Pd3 Pd4 3.0833(7) . ?
Pd5 Pd6 3.1266(6) . ?

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
N4 C1 C2 109.8(3) . . ?
N4 C1 H1 125.1 . . ?
C2 C1 H1 125.1 . . ?
C1 C2 C3 105.5(3) . . ?
C1 C2 H2 127.3 . . ?
C3 C2 H2 127.3 . . ?
N3 C3 C2 108.3(3) . . ?
N3 C3 C4 123.1(3) . . ?
C2 C3 C4 128.5(3) . . ?
C5 C4 C94 117.5(3) . . ?
C5 C4 C3 121.1(3) . . ?
C94 C4 C3 121.3(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C93 C7 C6 120.5(3) . . ?
C93 C7 N5 119.7(3) . . ?
C6 C7 N5 119.7(3) . . ?
N5 C8 C9 121.7(3) . . ?
N5 C8 C92 119.9(3) . . ?
C9 C8 C92 118.4(3) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C91 117.8(3) . . ?
C10 C11 C12 123.0(3) . . ?
C91 C11 C12 119.3(3) . . ?
N6 C12 C14 108.3(3) . . ?
N6 C12 C11 124.5(3) . . ?
C14 C12 C11 127.2(3) . . ?
N9 C13 C14 108.8(3) . . ?
N9 C13 H13 125.6 . . ?
C14 C13 H13 125.6 . . ?
C13 C14 C12 106.0(3) . . ?
C13 C14 H14 127.0 . . ?
C12 C14 H14 127.0 . . ?
N10 C15 C16 121.9(3) . . ?
N10 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N10 C19 C18 121.1(3) . . ?
N10 C19 C20 114.0(3) . . ?
C18 C19 C20 124.8(3) . . ?
C24 C20 N11 120.4(3) . . ?
C24 C20 C19 124.4(4) . . ?
N11 C20 C19 115.2(3) . . ?
N11 C21 C22 122.5(4) . . ?
N11 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 118.2(4) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C20 C24 C23 119.5(4) . . ?
C20 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
N8 C25 C26 109.0(3) . . ?
N8 C25 H25 125.5 . . ?
C26 C25 H25 125.5 . . ?
C25 C26 C27 106.9(3) . . ?
C25 C26 H26 126.5 . . ?
C27 C26 H26 126.5 . . ?
N7 C27 C26 107.6(3) . . ?
N7 C27 C28 122.4(3) . . ?
C26 C27 C28 130.0(3) . . ?
C80 C28 C29 117.9(3) . . ?
C80 C28 C27 122.8(3) . . ?
C29 C28 C27 119.3(3) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C79 119.4(3) . . ?
C30 C31 N12 119.2(3) . . ?
C79 C31 N12 121.4(3) . . ?
C40 C32 C33 118.5(3) . . ?
C40 C32 N12 120.0(3) . . ?
C33 C32 N12 121.6(3) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C39 118.1(3) . . ?
C34 C35 C36 123.9(3) . . ?
C39 C35 C36 117.9(3) . . ?
N2 C36 C37 108.8(3) . . ?
N2 C36 C35 124.3(3) . . ?
C37 C36 C35 126.9(3) . . ?
C38 C37 C36 105.6(3) . . ?
C38 C37 H37 127.2 . . ?
C36 C37 H37 127.2 . . ?
N1 C38 C37 109.7(3) . . ?
N1 C38 H38 125.1 . . ?
C37 C38 H38 125.1 . . ?
C40 C39 C35 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C35 C39 H39 119.2 . . ?
C39 C40 C32 120.5(3) . . ?
C39 C40 H40 119.8 . . ?
C32 C40 H40 119.8 . . ?
C42 C41 C78 119.3(3) . . ?
C42 C41 N12 121.0(3) . . ?
C78 C41 N12 119.7(3) . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C77 118.3(3) . . ?
C43 C44 C45 123.0(3) . . ?
C77 C44 C45 118.7(3) . . ?
N13 C45 C47 107.9(3) . . ?
N13 C45 C44 123.1(3) . . ?
C47 C45 C44 128.9(3) . . ?
N16 C46 C47 109.5(3) . . ?
N16 C46 H46 125.3 . . ?
C47 C46 H46 125.3 . . ?
C46 C47 C45 105.6(3) . . ?
C46 C47 H47 127.2 . . ?
C45 C47 H47 127.2 . . ?
N17 C48 C49 122.4(4) . . ?
N17 C48 H48 118.8 . . ?
C49 C48 H48 118.8 . . ?
C48 C49 C50 119.2(4) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C49 C50 C51 119.2(4) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C52 C51 C50 119.0(4) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C51 C52 N17 122.1(3) . . ?
C51 C52 C53 124.1(3) . . ?
N17 C52 C53 113.8(3) . . ?
N18 C53 C57 121.1(4) . . ?
N18 C53 C52 115.5(3) . . ?
C57 C53 C52 123.4(4) . . ?
N18 C54 C55 122.3(4) . . ?
N18 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C56 C55 C54 118.1(4) . . ?
C56 C55 H55 121.0 . . ?
C54 C55 H55 121.0 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C53 C57 C56 119.1(5) . . ?
C53 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
N15 C58 C59 110.1(3) . . ?
N15 C58 H58 125.0 . . ?
C59 C58 H58 125.0 . . ?
C58 C59 C60 105.8(3) . . ?
C58 C59 H59 127.1 . . ?
C60 C59 H59 127.1 . . ?
N14 C60 C59 108.2(3) . . ?
N14 C60 C61 123.8(3) . . ?
C59 C60 C61 128.0(3) . . ?
C62 C61 C66 118.0(3) . . ?
C62 C61 C60 123.1(3) . . ?
C66 C61 C60 118.9(3) . . ?
C63 C62 C61 121.5(3) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 120.0(3) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 119.6(3) . . ?
C65 C64 N5 118.2(3) . . ?
C63 C64 N5 122.1(3) . . ?
C64 C65 C66 120.4(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.4(3) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
N19 C67 C68 122.1(3) . . ?
N19 C67 H67 118.9 . . ?
C68 C67 H67 118.9 . . ?
C69 C68 C67 119.2(3) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C68 C69 C70 119.2(4) . . ?
C68 C69 H69 120.4 . . ?
C70 C69 H69 120.4 . . ?
C71 C70 C69 119.3(3) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
N19 C71 C70 121.7(3) . . ?
N19 C71 C72 114.5(3) . . ?
C70 C71 C72 123.7(3) . . ?
N20 C72 C76 121.7(3) . . ?
N20 C72 C71 114.5(3) . . ?
C76 C72 C71 123.8(3) . . ?
N20 C73 C74 122.4(4) . . ?
N20 C73 H73 118.8 . . ?
C74 C73 H73 118.8 . . ?
C75 C74 C73 117.8(3) . . ?
C75 C74 H74 121.1 . . ?
C73 C74 H74 121.1 . . ?
C74 C75 C76 120.5(4) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C72 C76 C75 118.4(4) . . ?
C72 C76 H76 120.8 . . ?
C75 C76 H76 120.8 . . ?
C78 C77 C44 121.0(3) . . ?
C78 C77 H77 119.5 . . ?
C44 C77 H77 119.5 . . ?
C77 C78 C41 119.8(3) . . ?
C77 C78 H78 120.1 . . ?
C41 C78 H78 120.1 . . ?
C31 C79 C80 119.9(3) . . ?
C31 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C79 C80 C28 121.4(3) . . ?
C79 C80 H80 119.3 . . ?
C28 C80 H80 119.3 . . ?
N21 C81 C82 122.4(3) . . ?
N21 C81 H81 118.8 . . ?
C82 C81 H81 118.8 . . ?
C83 C82 C81 118.4(4) . . ?
C83 C82 H82 120.8 . . ?
C81 C82 H82 120.8 . . ?
C82 C83 C84 119.3(3) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 H83 120.4 . . ?
C85 C84 C83 120.0(3) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
N21 C85 C84 120.3(3) . . ?
N21 C85 C86 115.1(3) . . ?
C84 C85 C86 124.6(3) . . ?
N22 C86 C90 120.5(3) . . ?
N22 C86 C85 115.3(3) . . ?
C90 C86 C85 124.2(3) . . ?
N22 C87 C88 121.4(4) . . ?
N22 C87 H87 119.3 . . ?
C88 C87 H87 119.3 . . ?
C87 C88 C89 118.8(4) . . ?
C87 C88 H88 120.6 . . ?
C89 C88 H88 120.6 . . ?
C90 C89 C88 120.6(4) . . ?
C90 C89 H89 119.7 . . ?
C88 C89 H89 119.7 . . ?
C89 C90 C86 118.7(4) . . ?
C89 C90 H90 120.6 . . ?
C86 C90 H90 120.6 . . ?
C92 C91 C11 121.3(3) . . ?
C92 C91 H91 119.4 . . ?
C11 C91 H91 119.4 . . ?
C91 C92 C8 120.7(3) . . ?
C91 C92 H92 119.7 . . ?
C8 C92 H92 119.7 . . ?
C7 C93 C94 119.1(3) . . ?
C7 C93 H93 120.4 . . ?
C94 C93 H93 120.4 . . ?
C93 C94 C4 121.7(3) . . ?
C93 C94 H94 119.1 . . ?
C4 C94 H94 119.1 . . ?
N23 C95 C96 121.8(3) . . ?
N23 C95 H95 119.1 . . ?
C96 C95 H95 119.1 . . ?
C97 C96 C95 118.0(3) . . ?
C97 C96 H96 121.0 . . ?
C95 C96 H96 121.0 . . ?
C98 C97 C96 120.9(4) . . ?
C98 C97 H97 119.6 . . ?
C96 C97 H97 119.6 . . ?
C97 C98 C99 118.7(4) . . ?
C97 C98 H98 120.6 . . ?
C99 C98 H98 120.6 . . ?
N23 C99 C98 120.5(3) . . ?
N23 C99 C100 114.8(3) . . ?
C98 C99 C100 124.6(3) . . ?
N24 C100 C104 120.1(3) . . ?
N24 C100 C99 115.5(3) . . ?
C104 C100 C99 124.2(3) . . ?
N24 C101 C102 121.2(3) . . ?
N24 C101 H101 119.4 . . ?
C102 C101 H101 119.4 . . ?
C103 C102 C101 119.5(3) . . ?
C103 C102 H102 120.3 . . ?
C101 C102 H102 120.3 . . ?
C104 C103 C102 119.5(3) . . ?
C104 C103 H103 120.3 . . ?
C102 C103 H103 120.3 . . ?
C103 C104 C100 119.5(3) . . ?
C103 C104 H104 120.2 . . ?
C100 C104 H104 120.2 . . ?
N25 C105 C106 122.3(3) . . ?
N25 C105 H105 118.8 . . ?
C106 C105 H105 118.8 . . ?
C107 C106 C105 118.3(4) . . ?
C107 C106 H106 120.8 . . ?
C105 C106 H106 120.8 . . ?
C106 C107 C108 119.7(4) . . ?
C106 C107 H107 120.1 . . ?
C108 C107 H107 120.1 . . ?
C107 C108 C109 119.2(4) . . ?
C107 C108 H108 120.4 . . ?
C109 C108 H108 120.4 . . ?
N25 C109 C108 120.6(4) . . ?
N25 C109 C110 114.0(3) . . ?
C108 C109 C110 125.2(4) . . ?
N26 C110 C114 120.4(4) . . ?
N26 C110 C109 115.7(3) . . ?
C114 C110 C109 123.7(4) . . ?
C112 C111 N26 123.0(5) . . ?
C112 C111 H111 118.5 . . ?
N26 C111 H111 118.5 . . ?
C111 C112 C113 117.4(5) . . ?
C111 C112 H112 121.3 . . ?
C113 C112 H112 121.3 . . ?
C114 C113 C112 120.6(5) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C110 118.5(5) . . ?
C113 C114 H114 120.7 . . ?
C110 C114 H114 120.7 . . ?
N27 C115 C116 177.4(8) . . ?
C115 C116 H11A 109.5 . . ?
C115 C116 H11B 109.5 . . ?
H11A C116 H11B 109.5 . . ?
C115 C116 H11C 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
N28 C117 C118 178.2(5) . . ?
C117 C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
N29 C119 C120 178.7(5) . . ?
C119 C120 H12D 109.5 . . ?
C119 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C119 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
N30 C121 C122 179.4(4) . . ?
C121 C122 H12G 109.5 . . ?
C121 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C121 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
N31 C123 C124 177.2(5) . . ?
C123 C124 H12J 109.5 . . ?
C123 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C123 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
N32 C125 C126 179.2(5) . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
N33 C127 C128 171.7(8) . . ?
C127 C128 H12A 109.5 . . ?
C127 C128 H12B 109.5 . . ?
H12A C128 H12B 109.5 . . ?
C127 C128 H12C 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
N35 C131 C132 170.6(9) . . ?
C131 C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C131 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
N36 C133 C134 176.2(10) . . ?
C133 C134 H13D 109.5 . . ?
C133 C134 H13E 109.5 . . ?
H13D C134 H13E 109.5 . . ?
C133 C134 H13F 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
N34 C135 C136 176.8(12) . . ?
C135 C136 H13A 109.5 . . ?
C135 C136 H13B 109.5 . . ?
H13A C136 H13B 109.5 . . ?
C135 C136 H13C 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
N37 C137 C138 176.0(12) . . ?
C137 C138 H13J 109.5 . . ?
C137 C138 H13K 109.5 . . ?
H13J C138 H13K 109.5 . . ?
C137 C138 H13L 109.5 . . ?
H13J C138 H13L 109.5 . . ?
H13K C138 H13L 109.5 . . ?
C38 N1 N2 109.1(3) . . ?
C38 N1 Pd1 128.6(2) . . ?
N2 N1 Pd1 120.5(2) . . ?
C36 N2 N1 106.7(2) . . ?
C36 N2 Pd2 140.8(2) . . ?
N1 N2 Pd2 111.74(19) . . ?
C3 N3 N4 109.1(2) . . ?
C3 N3 Pd2 136.7(2) . . ?
N4 N3 Pd2 114.16(19) . . ?
C1 N4 N3 107.4(3) . . ?
C1 N4 Pd1 133.5(2) . . ?
N3 N4 Pd1 119.0(2) . . ?
C8 N5 C64 119.9(2) . . ?
C8 N5 C7 117.3(2) . . ?
C64 N5 C7 115.2(2) . . ?
C12 N6 N9 108.1(3) . . ?
C12 N6 Pd3 139.3(2) . . ?
N9 N6 Pd3 111.04(19) . . ?
N8 N7 C27 108.5(2) . . ?
N8 N7 Pd3 114.89(19) . . ?
C27 N7 Pd3 136.6(2) . . ?
C25 N8 N7 108.1(3) . . ?
C25 N8 Pd4 136.0(2) . . ?
N7 N8 Pd4 115.78(19) . . ?
C13 N9 N6 108.7(3) . . ?
C13 N9 Pd4 129.8(2) . . ?
N6 N9 Pd4 118.5(2) . . ?
C15 N10 C19 118.9(3) . . ?
C15 N10 Pd4 125.4(2) . . ?
C19 N10 Pd4 115.5(2) . . ?
C21 N11 C20 119.5(3) . . ?
C21 N11 Pd4 126.5(3) . . ?
C20 N11 Pd4 114.0(2) . . ?
C32 N12 C41 121.3(2) . . ?
C32 N12 C31 117.8(2) . . ?
C41 N12 C31 117.1(2) . . ?
C45 N13 N16 109.1(3) . . ?
C45 N13 Pd5 136.9(2) . . ?
N16 N13 Pd5 113.74(19) . . ?
C60 N14 N15 108.0(3) . . ?
C60 N14 Pd5 135.9(2) . . ?
N15 N14 Pd5 113.13(19) . . ?
C58 N15 N14 107.9(3) . . ?
C58 N15 Pd6 134.5(2) . . ?
N14 N15 Pd6 117.5(2) . . ?
C46 N16 N13 108.0(3) . . ?
C46 N16 Pd6 133.0(2) . . ?
N13 N16 Pd6 116.2(2) . . ?
C48 N17 C52 118.0(3) . . ?
C48 N17 Pd6 126.6(2) . . ?
C52 N17 Pd6 114.8(2) . . ?
C53 N18 C54 119.1(3) . . ?
C53 N18 Pd6 114.6(2) . . ?
C54 N18 Pd6 126.3(3) . . ?
C67 N19 C71 118.4(3) . . ?
C67 N19 Pd5 126.9(2) . . ?
C71 N19 Pd5 114.5(2) . . ?
C73 N20 C72 118.9(3) . . ?
C73 N20 Pd5 125.7(3) . . ?
C72 N20 Pd5 115.4(2) . . ?
C81 N21 C85 119.5(3) . . ?
C81 N21 Pd3 126.1(2) . . ?
C85 N21 Pd3 114.3(2) . . ?
C87 N22 C86 119.9(3) . . ?
C87 N22 Pd3 125.9(3) . . ?
C86 N22 Pd3 114.2(2) . . ?
C95 N23 C99 120.1(3) . . ?
C95 N23 Pd2 125.3(2) . . ?
C99 N23 Pd2 114.5(2) . . ?
C101 N24 C100 120.2(3) . . ?
C101 N24 Pd2 125.5(2) . . ?
C100 N24 Pd2 114.1(2) . . ?
C109 N25 C105 119.8(3) . . ?
C109 N25 Pd1 114.5(2) . . ?
C105 N25 Pd1 125.7(2) . . ?
C110 N26 C111 120.0(4) . . ?
C110 N26 Pd1 114.1(3) . . ?
C111 N26 Pd1 125.9(3) . . ?
F3 P1 F6 179.76(18) . . ?
F3 P1 F4 89.94(13) . . ?
F6 P1 F4 90.19(14) . . ?
F3 P1 F2 90.33(15) . . ?
F6 P1 F2 89.87(15) . . ?
F4 P1 F2 89.95(13) . . ?
F3 P1 F5 89.40(15) . . ?
F6 P1 F5 90.39(15) . . ?
F4 P1 F5 90.17(13) . . ?
F2 P1 F5 179.71(17) . . ?
F3 P1 F1 89.67(14) . . ?
F6 P1 F1 90.21(14) . . ?
F4 P1 F1 178.53(15) . . ?
F2 P1 F1 88.63(13) . . ?
F5 P1 F1 91.25(13) . . ?
F8 P2 F11 91.1(2) . . ?
F8 P2 F10 90.85(14) . . ?
F11 P2 F10 89.94(15) . . ?
F8 P2 F9 90.3(2) . . ?
F11 P2 F9 178.6(2) . . ?
F10 P2 F9 90.08(14) . . ?
F8 P2 F7 88.86(14) . . ?
F11 P2 F7 90.52(14) . . ?
F10 P2 F7 179.46(16) . . ?
F9 P2 F7 89.46(13) . . ?
F8 P2 F12 178.2(2) . . ?
F11 P2 F12 90.4(2) . . ?
F10 P2 F12 90.14(13) . . ?
F9 P2 F12 88.25(16) . . ?
F7 P2 F12 90.13(13) . . ?
F13 P3 F17 97.9(6) . . ?
F13 P3 F16 170.9(6) . . ?
F17 P3 F16 89.5(4) . . ?
F13 P3 F18 86.3(4) . . ?
F17 P3 F18 98.9(5) . . ?
F16 P3 F18 97.9(4) . . ?
F13 P3 F15 87.9(5) . . ?
F17 P3 F15 173.8(4) . . ?
F16 P3 F15 84.6(3) . . ?
F18 P3 F15 83.7(3) . . ?
F13 P3 F14 87.7(3) . . ?
F17 P3 F14 85.1(5) . . ?
F16 P3 F14 87.5(4) . . ?
F18 P3 F14 173.2(4) . . ?
F15 P3 F14 92.8(4) . . ?
F20 P4 F19 90.9(4) . . ?
F20 P4 F22 94.6(4) . . ?
F19 P4 F22 91.5(3) . . ?
F20 P4 F21 93.2(3) . . ?
F19 P4 F21 175.5(4) . . ?
F22 P4 F21 90.0(3) . . ?
F20 P4 F23 91.6(4) . . ?
F19 P4 F23 89.9(3) . . ?
F22 P4 F23 173.6(3) . . ?
F21 P4 F23 88.1(2) . . ?
F20 P4 F24 177.4(4) . . ?
F19 P4 F24 88.7(4) . . ?
F22 P4 F24 88.0(3) . . ?
F21 P4 F24 87.2(3) . . ?
F23 P4 F24 85.8(3) . . ?
F26 P5 F28 89.4(2) . . ?
F26 P5 F29 89.03(18) . . ?
F28 P5 F29 92.1(2) . . ?
F26 P5 F30 177.7(2) . . ?
F28 P5 F30 90.2(2) . . ?
F29 P5 F30 93.3(2) . . ?
F26 P5 F25 92.46(18) . . ?
F28 P5 F25 177.8(2) . . ?
F29 P5 F25 89.24(17) . . ?
F30 P5 F25 87.96(19) . . ?
F26 P5 F27 89.5(2) . . ?
F28 P5 F27 90.1(2) . . ?
F29 P5 F27 177.4(3) . . ?
F30 P5 F27 88.2(2) . . ?
F25 P5 F27 88.62(19) . . ?
F35 P6 F31 89.1(3) . . ?
F35 P6 F32 88.5(4) . . ?
F31 P6 F32 93.3(3) . . ?
F35 P6 F34 90.2(4) . . ?
F31 P6 F34 88.8(3) . . ?
F32 P6 F34 177.5(3) . . ?
F35 P6 F36 89.5(4) . . ?
F31 P6 F36 178.5(4) . . ?
F32 P6 F36 87.0(3) . . ?
F34 P6 F36 90.9(3) . . ?
F35 P6 F33 178.4(4) . . ?
F31 P6 F33 91.1(3) . . ?
F32 P6 F33 89.9(3) . . ?
F34 P6 F33 91.4(3) . . ?
F36 P6 F33 90.3(4) . . ?
F38 P7 F39 166.5(5) . . ?
F38 P7 F42 92.5(5) . . ?
F39 P7 F42 99.0(5) . . ?
F38 P7 F40 89.8(5) . . ?
F39 P7 F40 79.7(5) . . ?
F42 P7 F40 173.0(6) . . ?
F38 P7 F41 93.0(5) . . ?
F39 P7 F41 94.2(5) . . ?
F42 P7 F41 89.5(5) . . ?
F40 P7 F41 83.8(5) . . ?
F38 P7 F37 93.1(4) . . ?
F39 P7 F37 82.6(4) . . ?
F42 P7 F37 77.2(5) . . ?
F40 P7 F37 109.3(4) . . ?
F41 P7 F37 165.6(4) . . ?
N1 Pd1 N4 87.11(11) . . ?
N1 Pd1 N25 95.29(11) . . ?
N4 Pd1 N25 177.27(11) . . ?
N1 Pd1 N26 176.51(12) . . ?
N4 Pd1 N26 96.30(13) . . ?
N25 Pd1 N26 81.28(12) . . ?
N1 Pd1 Pd2 62.34(8) . . ?
N4 Pd1 Pd2 62.60(7) . . ?
N25 Pd1 Pd2 119.71(8) . . ?
N26 Pd1 Pd2 119.96(10) . . ?
N24 Pd2 N3 175.00(11) . . ?
N24 Pd2 N23 81.00(11) . . ?
N3 Pd2 N23 95.21(11) . . ?
N24 Pd2 N2 97.80(11) . . ?
N3 Pd2 N2 85.63(11) . . ?
N23 Pd2 N2 174.00(10) . . ?
N24 Pd2 Pd1 113.99(8) . . ?
N3 Pd2 Pd1 64.14(7) . . ?
N23 Pd2 Pd1 109.91(8) . . ?
N2 Pd2 Pd1 65.12(7) . . ?
N7 Pd3 N21 96.04(11) . . ?
N7 Pd3 N22 174.12(11) . . ?
N21 Pd3 N22 81.18(11) . . ?
N7 Pd3 N6 84.82(11) . . ?
N21 Pd3 N6 176.09(11) . . ?
N22 Pd3 N6 97.61(11) . . ?
N7 Pd3 Pd4 65.08(8) . . ?
N21 Pd3 Pd4 110.79(7) . . ?
N22 Pd3 Pd4 110.96(9) . . ?
N6 Pd3 Pd4 66.11(7) . . ?
N10 Pd4 N9 95.46(12) . . ?
N10 Pd4 N11 81.28(12) . . ?
N9 Pd4 N11 176.12(11) . . ?
N10 Pd4 N8 175.07(11) . . ?
N9 Pd4 N8 86.38(12) . . ?
N11 Pd4 N8 97.04(12) . . ?
N10 Pd4 Pd3 112.48(8) . . ?
N9 Pd4 Pd3 63.95(8) . . ?
N11 Pd4 Pd3 119.20(8) . . ?
N8 Pd4 Pd3 64.25(7) . . ?
N20 Pd5 N13 93.93(11) . . ?
N20 Pd5 N19 80.89(11) . . ?
N13 Pd5 N19 174.80(11) . . ?
N20 Pd5 N14 175.77(10) . . ?
N13 Pd5 N14 85.40(11) . . ?
N19 Pd5 N14 99.79(11) . . ?
N20 Pd5 Pd6 111.27(8) . . ?
N13 Pd5 Pd6 63.68(7) . . ?
N19 Pd5 Pd6 118.52(7) . . ?
N14 Pd5 Pd6 64.71(7) . . ?
N16 Pd6 N17 96.20(12) . . ?
N16 Pd6 N18 177.26(12) . . ?
N17 Pd6 N18 81.07(12) . . ?
N16 Pd6 N15 86.91(12) . . ?
N17 Pd6 N15 172.50(12) . . ?
N18 Pd6 N15 95.83(12) . . ?
N16 Pd6 Pd5 63.19(8) . . ?
N17 Pd6 Pd5 112.16(8) . . ?
N18 Pd6 Pd5 118.03(8) . . ?
N15 Pd6 Pd5 63.22(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 N3 0.3(4) . . . . ?
C1 C2 C3 C4 177.0(3) . . . . ?
N3 C3 C4 C5 -158.4(3) . . . . ?
C2 C3 C4 C5 25.4(5) . . . . ?
N3 C3 C4 C94 24.4(5) . . . . ?
C2 C3 C4 C94 -151.9(3) . . . . ?
C94 C4 C5 C6 3.7(5) . . . . ?
C3 C4 C5 C6 -173.6(3) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C5 C6 C7 C93 -3.0(5) . . . . ?
C5 C6 C7 N5 174.5(3) . . . . ?
N5 C8 C9 C10 178.6(3) . . . . ?
C92 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C91 -0.1(4) . . . . ?
C9 C10 C11 C12 178.8(3) . . . . ?
C10 C11 C12 N6 -19.7(5) . . . . ?
C91 C11 C12 N6 159.3(3) . . . . ?
C10 C11 C12 C14 162.1(3) . . . . ?
C91 C11 C12 C14 -18.9(5) . . . . ?
N9 C13 C14 C12 -0.4(4) . . . . ?
N6 C12 C14 C13 0.0(4) . . . . ?
C11 C12 C14 C13 178.4(3) . . . . ?
N10 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 C18 1.2(6) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 N10 -1.8(6) . . . . ?
C17 C18 C19 C20 174.7(4) . . . . ?
N10 C19 C20 C24 179.4(3) . . . . ?
C18 C19 C20 C24 2.7(6) . . . . ?
N10 C19 C20 N11 1.1(4) . . . . ?
C18 C19 C20 N11 -175.6(3) . . . . ?
N11 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
N11 C20 C24 C23 0.4(5) . . . . ?
C19 C20 C24 C23 -177.8(3) . . . . ?
C22 C23 C24 C20 -0.1(6) . . . . ?
N8 C25 C26 C27 0.1(4) . . . . ?
C25 C26 C27 N7 -0.3(4) . . . . ?
C25 C26 C27 C28 180.0(3) . . . . ?
N7 C27 C28 C80 -25.8(5) . . . . ?
C26 C27 C28 C80 153.9(3) . . . . ?
N7 C27 C28 C29 157.2(3) . . . . ?
C26 C27 C28 C29 -23.1(5) . . . . ?
C80 C28 C29 C30 -0.8(5) . . . . ?
C27 C28 C29 C30 176.4(3) . . . . ?
C28 C29 C30 C31 -0.7(5) . . . . ?
C29 C30 C31 C79 2.1(5) . . . . ?
C29 C30 C31 N12 -174.8(3) . . . . ?
C40 C32 C33 C34 0.6(4) . . . . ?
N12 C32 C33 C34 -179.6(3) . . . . ?
C32 C33 C34 C35 -2.1(4) . . . . ?
C33 C34 C35 C39 2.0(4) . . . . ?
C33 C34 C35 C36 -174.8(3) . . . . ?
C34 C35 C36 N2 14.1(5) . . . . ?
C39 C35 C36 N2 -162.8(3) . . . . ?
C34 C35 C36 C37 -168.4(3) . . . . ?
C39 C35 C36 C37 14.8(5) . . . . ?
N2 C36 C37 C38 0.8(4) . . . . ?
C35 C36 C37 C38 -177.0(3) . . . . ?
C36 C37 C38 N1 -0.7(4) . . . . ?
C34 C35 C39 C40 -0.6(5) . . . . ?
C36 C35 C39 C40 176.4(3) . . . . ?
C35 C39 C40 C32 -0.8(5) . . . . ?
C33 C32 C40 C39 0.8(4) . . . . ?
N12 C32 C40 C39 -179.0(3) . . . . ?
C78 C41 C42 C43 -3.3(5) . . . . ?
N12 C41 C42 C43 179.1(3) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C42 C43 C44 C77 1.6(5) . . . . ?
C42 C43 C44 C45 -177.1(3) . . . . ?
C43 C44 C45 N13 22.4(5) . . . . ?
C77 C44 C45 N13 -156.3(3) . . . . ?
C43 C44 C45 C47 -160.9(4) . . . . ?
C77 C44 C45 C47 20.4(5) . . . . ?
N16 C46 C47 C45 -0.8(5) . . . . ?
N13 C45 C47 C46 0.7(4) . . . . ?
C44 C45 C47 C46 -176.4(4) . . . . ?
N17 C48 C49 C50 0.2(6) . . . . ?
C48 C49 C50 C51 -0.8(7) . . . . ?
C49 C50 C51 C52 -0.2(7) . . . . ?
C50 C51 C52 N17 1.9(6) . . . . ?
C50 C51 C52 C53 -177.4(4) . . . . ?
C51 C52 C53 N18 176.5(4) . . . . ?
N17 C52 C53 N18 -2.8(5) . . . . ?
C51 C52 C53 C57 -2.9(6) . . . . ?
N17 C52 C53 C57 177.8(4) . . . . ?
N18 C54 C55 C56 -0.2(7) . . . . ?
C54 C55 C56 C57 -2.2(7) . . . . ?
N18 C53 C57 C56 -0.9(7) . . . . ?
C52 C53 C57 C56 178.5(4) . . . . ?
C55 C56 C57 C53 2.7(7) . . . . ?
N15 C58 C59 C60 -0.1(4) . . . . ?
C58 C59 C60 N14 0.2(4) . . . . ?
C58 C59 C60 C61 178.2(3) . . . . ?
N14 C60 C61 C62 26.2(5) . . . . ?
C59 C60 C61 C62 -151.6(4) . . . . ?
N14 C60 C61 C66 -155.0(3) . . . . ?
C59 C60 C61 C66 27.2(5) . . . . ?
C66 C61 C62 C63 -2.8(5) . . . . ?
C60 C61 C62 C63 176.0(3) . . . . ?
C61 C62 C63 C64 1.1(5) . . . . ?
C62 C63 C64 C65 1.1(5) . . . . ?
C62 C63 C64 N5 -175.0(3) . . . . ?
C63 C64 C65 C66 -1.6(5) . . . . ?
N5 C64 C65 C66 174.7(3) . . . . ?
C64 C65 C66 C61 -0.1(5) . . . . ?
C62 C61 C66 C65 2.3(5) . . . . ?
C60 C61 C66 C65 -176.6(3) . . . . ?
N19 C67 C68 C69 -1.1(5) . . . . ?
C67 C68 C69 C70 1.6(6) . . . . ?
C68 C69 C70 C71 0.0(6) . . . . ?
C69 C70 C71 N19 -2.2(6) . . . . ?
C69 C70 C71 C72 178.9(4) . . . . ?
N19 C71 C72 N20 -0.8(4) . . . . ?
C70 C71 C72 N20 178.2(3) . . . . ?
N19 C71 C72 C76 -179.2(4) . . . . ?
C70 C71 C72 C76 -0.2(6) . . . . ?
N20 C73 C74 C75 2.6(6) . . . . ?
C73 C74 C75 C76 0.7(7) . . . . ?
N20 C72 C76 C75 0.4(6) . . . . ?
C71 C72 C76 C75 178.7(4) . . . . ?
C74 C75 C76 C72 -2.1(7) . . . . ?
C43 C44 C77 C78 -0.3(5) . . . . ?
C45 C44 C77 C78 178.4(3) . . . . ?
C44 C77 C78 C41 -2.8(5) . . . . ?
C42 C41 C78 C77 4.5(5) . . . . ?
N12 C41 C78 C77 -177.8(3) . . . . ?
C30 C31 C79 C80 -1.9(5) . . . . ?
N12 C31 C79 C80 174.8(3) . . . . ?
C31 C79 C80 C28 0.4(5) . . . . ?
C29 C28 C80 C79 0.9(5) . . . . ?
C27 C28 C80 C79 -176.1(3) . . . . ?
N21 C81 C82 C83 -2.4(5) . . . . ?
C81 C82 C83 C84 3.0(5) . . . . ?
C82 C83 C84 C85 -1.3(6) . . . . ?
C83 C84 C85 N21 -1.1(5) . . . . ?
C83 C84 C85 C86 175.4(3) . . . . ?
N21 C85 C86 N22 -1.4(4) . . . . ?
C84 C85 C86 N22 -178.0(3) . . . . ?
N21 C85 C86 C90 176.0(4) . . . . ?
C84 C85 C86 C90 -0.6(6) . . . . ?
N22 C87 C88 C89 -1.8(8) . . . . ?
C87 C88 C89 C90 0.8(9) . . . . ?
C88 C89 C90 C86 1.3(8) . . . . ?
N22 C86 C90 C89 -2.4(6) . . . . ?
C85 C86 C90 C89 -179.7(4) . . . . ?
C10 C11 C91 C92 -0.1(5) . . . . ?
C12 C11 C91 C92 -179.1(3) . . . . ?
C11 C91 C92 C8 0.0(5) . . . . ?
N5 C8 C92 C91 -178.8(3) . . . . ?
C9 C8 C92 C91 0.2(4) . . . . ?
C6 C7 C93 C94 3.6(5) . . . . ?
N5 C7 C93 C94 -173.9(3) . . . . ?
C7 C93 C94 C4 -0.5(5) . . . . ?
C5 C4 C94 C93 -3.1(5) . . . . ?
C3 C4 C94 C93 174.2(3) . . . . ?
N23 C95 C96 C97 -0.4(6) . . . . ?
C95 C96 C97 C98 -0.2(7) . . . . ?
C96 C97 C98 C99 -0.3(7) . . . . ?
C97 C98 C99 N23 1.4(6) . . . . ?
C97 C98 C99 C100 -176.0(4) . . . . ?
N23 C99 C100 N24 0.3(5) . . . . ?
C98 C99 C100 N24 177.8(4) . . . . ?
N23 C99 C100 C104 -174.8(4) . . . . ?
C98 C99 C100 C104 2.7(6) . . . . ?
N24 C101 C102 C103 -1.4(6) . . . . ?
C101 C102 C103 C104 0.8(7) . . . . ?
C102 C103 C104 C100 0.0(7) . . . . ?
N24 C100 C104 C103 -0.4(6) . . . . ?
C99 C100 C104 C103 174.5(4) . . . . ?
N25 C105 C106 C107 -1.8(6) . . . . ?
C105 C106 C107 C108 0.2(7) . . . . ?
C106 C107 C108 C109 0.4(7) . . . . ?
C107 C108 C109 N25 0.7(7) . . . . ?
C107 C108 C109 C110 -174.6(5) . . . . ?
N25 C109 C110 N26 0.1(6) . . . . ?
C108 C109 C110 N26 175.7(5) . . . . ?
N25 C109 C110 C114 -175.6(5) . . . . ?
C108 C109 C110 C114 0.0(9) . . . . ?
N26 C111 C112 C113 -1.7(11) . . . . ?
C111 C112 C113 C114 3.2(13) . . . . ?
C112 C113 C114 C110 -2.7(13) . . . . ?
N26 C110 C114 C113 0.5(10) . . . . ?
C109 C110 C114 C113 176.0(7) . . . . ?
C37 C38 N1 N2 0.3(4) . . . . ?
C37 C38 N1 Pd1 164.9(2) . . . . ?
C37 C36 N2 N1 -0.6(3) . . . . ?
C35 C36 N2 N1 177.3(3) . . . . ?
C37 C36 N2 Pd2 -168.9(3) . . . . ?
C35 C36 N2 Pd2 9.0(5) . . . . ?
C38 N1 N2 C36 0.2(3) . . . . ?
Pd1 N1 N2 C36 -165.8(2) . . . . ?
C38 N1 N2 Pd2 172.2(2) . . . . ?
Pd1 N1 N2 Pd2 6.2(3) . . . . ?
C2 C3 N3 N4 -0.7(4) . . . . ?
C4 C3 N3 N4 -177.6(3) . . . . ?
C2 C3 N3 Pd2 -178.1(3) . . . . ?
C4 C3 N3 Pd2 5.0(5) . . . . ?
C2 C1 N4 N3 -0.7(4) . . . . ?
C2 C1 N4 Pd1 -177.2(3) . . . . ?
C3 N3 N4 C1 0.8(4) . . . . ?
Pd2 N3 N4 C1 178.9(2) . . . . ?
C3 N3 N4 Pd1 178.0(2) . . . . ?
Pd2 N3 N4 Pd1 -4.0(3) . . . . ?
C9 C8 N5 C64 137.0(3) . . . . ?
C92 C8 N5 C64 -44.0(4) . . . . ?
C9 C8 N5 C7 -11.2(4) . . . . ?
C92 C8 N5 C7 167.8(3) . . . . ?
C65 C64 N5 C8 151.6(3) . . . . ?
C63 C64 N5 C8 -32.2(4) . . . . ?
C65 C64 N5 C7 -59.6(4) . . . . ?
C63 C64 N5 C7 116.6(3) . . . . ?
C93 C7 N5 C8 101.3(3) . . . . ?
C6 C7 N5 C8 -76.2(4) . . . . ?
C93 C7 N5 C64 -48.4(4) . . . . ?
C6 C7 N5 C64 134.1(3) . . . . ?
C14 C12 N6 N9 0.4(4) . . . . ?
C11 C12 N6 N9 -178.0(3) . . . . ?
C14 C12 N6 Pd3 164.3(3) . . . . ?
C11 C12 N6 Pd3 -14.2(5) . . . . ?
C26 C27 N7 N8 0.3(3) . . . . ?
C28 C27 N7 N8 -179.9(3) . . . . ?
C26 C27 N7 Pd3 -176.7(2) . . . . ?
C28 C27 N7 Pd3 3.1(5) . . . . ?
C26 C25 N8 N7 0.1(4) . . . . ?
C26 C25 N8 Pd4 175.8(3) . . . . ?
C27 N7 N8 C25 -0.3(3) . . . . ?
Pd3 N7 N8 C25 177.5(2) . . . . ?
C27 N7 N8 Pd4 -176.9(2) . . . . ?
Pd3 N7 N8 Pd4 0.8(3) . . . . ?
C14 C13 N9 N6 0.7(4) . . . . ?
C14 C13 N9 Pd4 -159.1(3) . . . . ?
C12 N6 N9 C13 -0.7(4) . . . . ?
Pd3 N6 N9 C13 -169.5(2) . . . . ?
C12 N6 N9 Pd4 161.7(2) . . . . ?
Pd3 N6 N9 Pd4 -7.1(3) . . . . ?
C16 C15 N10 C19 -0.7(5) . . . . ?
C16 C15 N10 Pd4 -174.3(3) . . . . ?
C18 C19 N10 C15 2.0(5) . . . . ?
C20 C19 N10 C15 -174.8(3) . . . . ?
C18 C19 N10 Pd4 176.3(3) . . . . ?
C20 C19 N10 Pd4 -0.5(4) . . . . ?
C22 C21 N11 C20 0.3(5) . . . . ?
C22 C21 N11 Pd4 179.2(3) . . . . ?
C24 C20 N11 C21 -0.5(5) . . . . ?
C19 C20 N11 C21 177.9(3) . . . . ?
C24 C20 N11 Pd4 -179.5(3) . . . . ?
C19 C20 N11 Pd4 -1.1(4) . . . . ?
C40 C32 N12 C41 -158.0(3) . . . . ?
C33 C32 N12 C41 22.3(4) . . . . ?
C40 C32 N12 C31 44.8(4) . . . . ?
C33 C32 N12 C31 -134.9(3) . . . . ?
C42 C41 N12 C32 -133.4(3) . . . . ?
C78 C41 N12 C32 49.0(4) . . . . ?
C42 C41 N12 C31 24.0(4) . . . . ?
C78 C41 N12 C31 -153.7(3) . . . . ?
C30 C31 N12 C32 -136.6(3) . . . . ?
C79 C31 N12 C32 46.6(4) . . . . ?
C30 C31 N12 C41 65.2(4) . . . . ?
C79 C31 N12 C41 -111.5(3) . . . . ?
C47 C45 N13 N16 -0.3(4) . . . . ?
C44 C45 N13 N16 177.0(3) . . . . ?
C47 C45 N13 Pd5 173.3(3) . . . . ?
C44 C45 N13 Pd5 -9.5(5) . . . . ?
C59 C60 N14 N15 -0.2(4) . . . . ?
C61 C60 N14 N15 -178.4(3) . . . . ?
C59 C60 N14 Pd5 157.9(3) . . . . ?
C61 C60 N14 Pd5 -20.2(5) . . . . ?
C59 C58 N15 N14 -0.1(4) . . . . ?
C59 C58 N15 Pd6 -176.7(3) . . . . ?
C60 N14 N15 C58 0.2(4) . . . . ?
Pd5 N14 N15 C58 -163.4(2) . . . . ?
C60 N14 N15 Pd6 177.5(2) . . . . ?
Pd5 N14 N15 Pd6 13.9(3) . . . . ?
C47 C46 N16 N13 0.7(4) . . . . ?
C47 C46 N16 Pd6 160.7(3) . . . . ?
C45 N13 N16 C46 -0.2(4) . . . . ?
Pd5 N13 N16 C46 -175.4(2) . . . . ?
C45 N13 N16 Pd6 -164.1(2) . . . . ?
Pd5 N13 N16 Pd6 20.8(3) . . . . ?
C49 C48 N17 C52 1.4(6) . . . . ?
C49 C48 N17 Pd6 172.3(3) . . . . ?
C51 C52 N17 C48 -2.5(5) . . . . ?
C53 C52 N17 C48 176.8(3) . . . . ?
C51 C52 N17 Pd6 -174.5(3) . . . . ?
C53 C52 N17 Pd6 4.9(4) . . . . ?
C57 C53 N18 C54 -1.4(6) . . . . ?
C52 C53 N18 C54 179.2(3) . . . . ?
C57 C53 N18 Pd6 178.8(3) . . . . ?
C52 C53 N18 Pd6 -0.6(4) . . . . ?
C55 C54 N18 C53 2.0(6) . . . . ?
C55 C54 N18 Pd6 -178.2(3) . . . . ?
C68 C67 N19 C71 -1.1(5) . . . . ?
C68 C67 N19 Pd5 -176.1(2) . . . . ?
C70 C71 N19 C67 2.7(5) . . . . ?
C72 C71 N19 C67 -178.3(3) . . . . ?
C70 C71 N19 Pd5 178.4(3) . . . . ?
C72 C71 N19 Pd5 -2.6(4) . . . . ?
C74 C73 N20 C72 -4.3(5) . . . . ?
C74 C73 N20 Pd5 176.2(3) . . . . ?
C76 C72 N20 C73 2.8(5) . . . . ?
C71 C72 N20 C73 -175.7(3) . . . . ?
C76 C72 N20 Pd5 -177.7(3) . . . . ?
C71 C72 N20 Pd5 3.8(4) . . . . ?
C82 C81 N21 C85 0.0(5) . . . . ?
C82 C81 N21 Pd3 -176.8(3) . . . . ?
C84 C85 N21 C81 1.8(5) . . . . ?
C86 C85 N21 C81 -175.1(3) . . . . ?
C84 C85 N21 Pd3 178.9(3) . . . . ?
C86 C85 N21 Pd3 2.1(4) . . . . ?
C88 C87 N22 C86 0.7(6) . . . . ?
C88 C87 N22 Pd3 179.6(4) . . . . ?
C90 C86 N22 C87 1.5(5) . . . . ?
C85 C86 N22 C87 179.0(3) . . . . ?
C90 C86 N22 Pd3 -177.5(3) . . . . ?
C85 C86 N22 Pd3 0.0(4) . . . . ?
C96 C95 N23 C99 1.5(5) . . . . ?
C96 C95 N23 Pd2 178.0(3) . . . . ?
C98 C99 N23 C95 -2.0(5) . . . . ?
C100 C99 N23 C95 175.6(3) . . . . ?
C98 C99 N23 Pd2 -178.9(3) . . . . ?
C100 C99 N23 Pd2 -1.3(4) . . . . ?
C102 C101 N24 C100 1.1(5) . . . . ?
C102 C101 N24 Pd2 -174.8(3) . . . . ?
C104 C100 N24 C101 -0.2(5) . . . . ?
C99 C100 N24 C101 -175.5(3) . . . . ?
C104 C100 N24 Pd2 176.1(3) . . . . ?
C99 C100 N24 Pd2 0.8(4) . . . . ?
C108 C109 N25 C105 -2.3(6) . . . . ?
C110 C109 N25 C105 173.5(4) . . . . ?
C108 C109 N25 Pd1 179.7(4) . . . . ?
C110 C109 N25 Pd1 -4.5(5) . . . . ?
C106 C105 N25 C109 2.9(6) . . . . ?
C106 C105 N25 Pd1 -179.3(3) . . . . ?
C114 C110 N26 C111 1.0(8) . . . . ?
C109 C110 N26 C111 -174.8(4) . . . . ?
C114 C110 N26 Pd1 -179.8(5) . . . . ?
C109 C110 N26 Pd1 4.4(5) . . . . ?
C112 C111 N26 C110 -0.4(8) . . . . ?
C112 C111 N26 Pd1 -179.5(5) . . . . ?

_refine_diff_density_max         1.647
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.113

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_w_sq
_database_code_depnum_ccdc_archive 'CCDC 1527583'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;
_audit_creation_date             2016-10-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H53 N13 Pd3, 12(F1.5 P0.25), C2 H3 N'
_chemical_formula_sum            'C65 H56 F18 N14 P3 Pd3'
_chemical_formula_weight         1787.34
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   58.295(7)
_cell_length_b                   11.9914(14)
_cell_length_c                   24.911(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17414(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.736
_cell_measurement_theta_min      2.197
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             7112
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1759
_diffrn_reflns_av_unetI/netI     0.1789
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            92048
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8031
_reflns_number_total             16623
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.681
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         16623
_refine_ls_number_restraints     1203
_refine_ls_R_factor_all          0.2202
_refine_ls_R_factor_gt           0.1171
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1358P)²+235.8990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2768
_refine_ls_wR_factor_ref         0.3293
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F28-P7
 1.9 with sigma of 0.02
 C64-N14
 1.2 with sigma of 0.02
 C64-C65
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C10) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(Pd3) \\sim Ueq, Uanis(Pd4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(F3) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(F7) \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F8) \\sim
Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: P1(0.25) F1(0.25) F2(0.25) F3(0.25) F4(0.25) F5(0.5) P2(0.25)
 F6(0.25) F7(0.5) F8(0.25) F9(0.5) P4(0.375) F15(0.375) F16(0.75) F17(0.75)
 F18(0.375) P5(0.375) F19(0.375) F20(0.375) F21(0.375) F22(0.375) F23(0.75)
 P7(0.25) F28(0.25) F29(0.25) F30(0.25) F31(0.25) F32(0.5) H65A(0.5) H65B(0.5)
 H65C(0.5) H67A(0.5) H67B(0.5) H67C(0.5)
6.a Riding coordinates:
 C65(H65A,H65B,H65C)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C31(H31), C32(H32), C35(H35), C37(H37), C38(H38),
 C41(H41), C43(H43), C47(H47), C49(H49), C50(H50), C53(H53), C55(H55), C56(H56),
  C58(H58), C59(H59), C61(H61)
6.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C39(H39A,H39B,H39C), C45(H45A,H45B,H45C), C51(H51A,H51B,
 H51C), C57(H57A,H57B,H57C), C63(H63A,H63B,H63C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.56579(3) 0.2500 0.65984(6) 0.0479(5) Uani 1 2 d S TU P . .
Pd2 Pd 0.57080(2) 0.2500 0.53417(6) 0.0376(4) Uani 1 2 d S TU P . .
Pd3 Pd 0.56529(3) 0.2500 0.04723(7) 0.0936(9) Uani 1 2 d S TU P . .
Pd4 Pd 0.61224(2) 0.2500 0.11077(6) 0.0656(6) Uani 1 2 d S TU P . .
Pd5 Pd 0.80109(2) 0.2500 0.34551(6) 0.0373(4) Uani 1 2 d S TU P . .
Pd6 Pd 0.75349(2) 0.2500 0.40544(6) 0.0327(4) Uani 1 2 d S TU P . .
N1 N 0.58642(17) 0.3648(10) 0.6277(4) 0.046(3) Uani 1 1 d . U . . .
N2 N 0.59028(17) 0.3621(10) 0.5733(4) 0.042(2) Uani 1 1 d . U . . .
N3 N 0.5694(2) 0.3630(15) 0.1044(5) 0.085(4) Uani 1 1 d . U . . .
N4 N 0.5893(2) 0.3619(14) 0.1350(5) 0.076(3) Uani 1 1 d . U . . .
N5 N 0.77816(15) 0.3642(9) 0.3226(4) 0.037(2) Uani 1 1 d . U . . .
N6 N 0.75686(15) 0.3634(8) 0.3467(4) 0.032(2) Uani 1 1 d . U . . .
N7 N 0.64715(16) 0.4867(9) 0.3534(4) 0.041(2) Uani 1 1 d . U . . .
N8 N 0.54402(17) 0.3587(11) 0.6938(4) 0.044(2) Uani 1 1 d . U . . .
N9 N 0.54952(17) 0.3577(9) 0.4969(4) 0.039(2) Uani 1 1 d . U . . .
N10 N 0.5609(2) 0.3581(17) -0.0121(5) 0.083(4) Uani 1 1 d . U . . .
N11 N 0.63526(18) 0.1402(11) 0.0817(4) 0.050(3) Uani 1 1 d . U . . .
N12 N 0.82465(16) 0.1406(9) 0.3714(4) 0.039(2) Uani 1 1 d . U . . .
N13 N 0.75039(15) 0.1414(8) 0.4662(4) 0.033(2) Uani 1 1 d . U . . .
C1 C 0.6013(3) 0.4342(15) 0.6485(6) 0.067(5) Uani 1 1 d . U . . .
H1 H 0.6020 0.4529 0.6855 0.081 Uiso 1 1 calc R . . . .
C2 C 0.6158(3) 0.4765(15) 0.6104(6) 0.065(4) Uani 1 1 d . U . . .
H2 H 0.6284 0.5258 0.6157 0.078 Uiso 1 1 calc R . . . .
C3 C 0.6080(2) 0.4307(13) 0.5618(5) 0.050(3) Uani 1 1 d . U . . .
C4 C 0.6170(2) 0.4499(11) 0.5066(5) 0.039(3) Uani 1 1 d . U . . .
C5 C 0.6365(3) 0.5110(16) 0.4977(7) 0.084(5) Uani 1 1 d . U . . .
H5 H 0.6436 0.5460 0.5276 0.100 Uiso 1 1 calc R . . . .
C6 C 0.6461(3) 0.5243(14) 0.4488(6) 0.067(4) Uani 1 1 d . U . . .
H6 H 0.6593 0.5695 0.4452 0.081 Uiso 1 1 calc R . . . .
C7 C 0.6370(2) 0.4736(11) 0.4044(5) 0.041(3) Uani 1 1 d . U . . .
C8 C 0.6178(3) 0.4131(15) 0.4116(6) 0.070(4) Uani 1 1 d . U . . .
H8 H 0.6107 0.3792 0.3814 0.084 Uiso 1 1 calc R . . . .
C9 C 0.6077(3) 0.3985(14) 0.4644(6) 0.067(4) Uani 1 1 d . U . . .
H9 H 0.5946 0.3526 0.4688 0.081 Uiso 1 1 calc R . . . .
C10 C 0.5548(3) 0.4363(19) 0.1257(8) 0.100(5) Uani 1 1 d . U . . .
H10 H 0.5396 0.4495 0.1133 0.120 Uiso 1 1 calc R . . . .
C11 C 0.5655(3) 0.492(2) 0.1700(8) 0.101(5) Uani 1 1 d . U . . .
H11 H 0.5596 0.5515 0.1910 0.121 Uiso 1 1 calc R . . . .
C12 C 0.5866(3) 0.4389(18) 0.1751(7) 0.081(4) Uani 1 1 d . U . . .
C13 C 0.6035(3) 0.4535(16) 0.2202(6) 0.071(4) Uani 1 1 d . U . . .
C14 C 0.5981(3) 0.5261(15) 0.2618(6) 0.073(4) Uani 1 1 d . U . . .
H14 H 0.5845 0.5698 0.2598 0.087 Uiso 1 1 calc R . . . .
C15 C 0.6123(2) 0.5355(14) 0.3061(6) 0.066(4) Uani 1 1 d . U . . .
H15 H 0.6079 0.5797 0.3360 0.079 Uiso 1 1 calc R . . . .
C16 C 0.6334(2) 0.4788(12) 0.3063(5) 0.044(3) Uani 1 1 d . U . . .
C17 C 0.6390(2) 0.4144(13) 0.2643(6) 0.056(4) Uani 1 1 d . U . . .
H17 H 0.6533 0.3766 0.2643 0.067 Uiso 1 1 calc R . . . .
C18 C 0.6245(2) 0.4018(15) 0.2216(6) 0.069(4) Uani 1 1 d . U . . .
H18 H 0.6291 0.3564 0.1922 0.082 Uiso 1 1 calc R . . . .
C19 C 0.7770(2) 0.4299(12) 0.2785(5) 0.043(3) Uani 1 1 d . U . . .
H19 H 0.7892 0.4430 0.2539 0.052 Uiso 1 1 calc R . . . .
C20 C 0.7557(2) 0.4738(12) 0.2753(5) 0.043(3) Uani 1 1 d . U . . .
H20 H 0.7504 0.5239 0.2486 0.052 Uiso 1 1 calc R . . . .
C21 C 0.7431(2) 0.4325(11) 0.3182(5) 0.039(3) Uani 1 1 d . U . . .
C22 C 0.7183(2) 0.4502(10) 0.3310(5) 0.033(3) Uani 1 1 d . U . . .
C23 C 0.7057(2) 0.5214(13) 0.3008(6) 0.059(4) Uani 1 1 d . U . . .
H23 H 0.7131 0.5625 0.2732 0.071 Uiso 1 1 calc R . . . .
C24 C 0.6823(2) 0.5363(14) 0.3087(6) 0.068(4) Uani 1 1 d . U . . .
H24 H 0.6741 0.5876 0.2869 0.082 Uiso 1 1 calc R . . . .
C25 C 0.6711(2) 0.4785(11) 0.3472(5) 0.037(3) Uani 1 1 d . U . . .
C26 C 0.6838(2) 0.4113(14) 0.3794(6) 0.065(4) Uani 1 1 d . U . . .
H26 H 0.6768 0.3720 0.4080 0.078 Uiso 1 1 calc R . . . .
C27 C 0.7071(2) 0.4004(14) 0.3702(6) 0.066(4) Uani 1 1 d . U . . .
H27 H 0.7156 0.3538 0.3938 0.079 Uiso 1 1 calc R . . . .
C28 C 0.5268(2) 0.3104(12) 0.7232(5) 0.049(3) Uani 1 1 d . U . . .
C29 C 0.5097(3) 0.3772(14) 0.7466(7) 0.068(4) Uani 1 1 d . U . . .
H29 H 0.4973 0.3431 0.7650 0.081 Uiso 1 1 calc R . . . .
C30 C 0.5109(3) 0.4880(15) 0.7433(7) 0.073(4) Uani 1 1 d . U . . .
C31 C 0.5292(2) 0.5376(15) 0.7134(6) 0.064(4) Uani 1 1 d . U . . .
H31 H 0.5304 0.6162 0.7099 0.076 Uiso 1 1 calc R . . . .
C32 C 0.5445(3) 0.4694(14) 0.6907(6) 0.058(4) Uani 1 1 d . U . . .
H32 H 0.5567 0.5025 0.6709 0.069 Uiso 1 1 calc R . . . .
C33 C 0.4935(4) 0.5633(17) 0.7696(10) 0.133(9) Uani 1 1 d . U . . .
H33A H 0.4987 0.6408 0.7670 0.199 Uiso 1 1 calc GR . . . .
H33B H 0.4919 0.5426 0.8074 0.199 Uiso 1 1 calc GR . . . .
H33C H 0.4787 0.5554 0.7514 0.199 Uiso 1 1 calc GR . . . .
C34 C 0.5324(2) 0.3113(11) 0.4686(5) 0.045(3) Uani 1 1 d . U . . .
C35 C 0.5167(2) 0.3744(11) 0.4419(5) 0.044(3) Uani 1 1 d . U . . .
H35 H 0.5048 0.3385 0.4224 0.053 Uiso 1 1 calc R . . . .
C36 C 0.5177(2) 0.4929(11) 0.4425(6) 0.047(3) Uani 1 1 d . U . . .
C37 C 0.5356(2) 0.5401(13) 0.4716(6) 0.053(4) Uani 1 1 d . U . . .
H37 H 0.5375 0.6187 0.4722 0.064 Uiso 1 1 calc R . . . .
C38 C 0.5506(2) 0.4719(12) 0.4997(6) 0.049(3) Uani 1 1 d . U . . .
H38 H 0.5621 0.5054 0.5216 0.059 Uiso 1 1 calc R . . . .
C39 C 0.5019(3) 0.5656(13) 0.4130(6) 0.062(4) Uani 1 1 d . U . . .
H39A H 0.5073 0.5741 0.3760 0.094 Uiso 1 1 calc GR . . . .
H39B H 0.5013 0.6389 0.4303 0.094 Uiso 1 1 calc GR . . . .
H39C H 0.4866 0.5325 0.4129 0.094 Uiso 1 1 calc GR . . . .
C40 C 0.5618(3) 0.471(2) -0.0103(8) 0.090(4) Uani 1 1 d . U . . .
C41 C 0.5593(3) 0.536(2) -0.0553(8) 0.102(5) Uani 1 1 d . U . . .
H41 H 0.5591 0.6146 -0.0511 0.122 Uiso 1 1 calc R . . . .
C42 C 0.5570(3) 0.494(2) -0.1050(8) 0.097(5) Uani 1 1 d . U . . .
C43 C 0.5547(3) 0.377(2) -0.1068(7) 0.093(5) Uani 1 1 d . U . . .
H43 H 0.5512 0.3420 -0.1399 0.112 Uiso 1 1 calc R . . . .
C44 C 0.5577(2) 0.3112(16) -0.0606(6) 0.076(4) Uani 1 1 d . U . . .
C45 C 0.5561(5) 0.565(2) -0.1563(8) 0.148(10) Uani 1 1 d . U . . .
H45A H 0.5637 0.5253 -0.1856 0.222 Uiso 1 1 calc GR . . . .
H45B H 0.5641 0.6361 -0.1499 0.222 Uiso 1 1 calc GR . . . .
H45C H 0.5401 0.5798 -0.1659 0.222 Uiso 1 1 calc GR . . . .
C46 C 0.6538(2) 0.1885(11) 0.0572(5) 0.040(3) Uani 1 1 d . U . . .
C47 C 0.6709(2) 0.1242(12) 0.0355(5) 0.039(3) Uani 1 1 d . U . . .
H47 H 0.6834 0.1597 0.0181 0.047 Uiso 1 1 calc R . . . .
C48 C 0.6704(2) 0.0104(13) 0.0383(5) 0.047(3) Uani 1 1 d . U . . .
C49 C 0.6509(2) -0.0368(14) 0.0636(5) 0.055(3) Uani 1 1 d . U . . .
H49 H 0.6493 -0.1156 0.0659 0.066 Uiso 1 1 calc R . . . .
C50 C 0.6341(3) 0.0318(15) 0.0850(6) 0.059(3) Uani 1 1 d . U . . .
H50 H 0.6214 -0.0011 0.1028 0.070 Uiso 1 1 calc R . . . .
C51 C 0.6891(3) -0.0616(13) 0.0166(6) 0.062(4) Uani 1 1 d . U . . .
H51A H 0.6960 -0.0255 -0.0148 0.093 Uiso 1 1 calc GR . . . .
H51B H 0.6827 -0.1340 0.0061 0.093 Uiso 1 1 calc GR . . . .
H51C H 0.7008 -0.0726 0.0443 0.093 Uiso 1 1 calc GR . . . .
C52 C 0.8438(2) 0.1897(11) 0.3946(5) 0.045(3) Uani 1 1 d . U . . .
C53 C 0.8613(2) 0.1228(11) 0.4145(5) 0.039(3) Uani 1 1 d . U . . .
H53 H 0.8746 0.1567 0.4291 0.046 Uiso 1 1 calc R . . . .
C54 C 0.8596(2) 0.0074(11) 0.4134(5) 0.042(3) Uani 1 1 d . U . . .
C55 C 0.8407(2) -0.0371(12) 0.3902(5) 0.045(3) Uani 1 1 d . U . . .
H55 H 0.8394 -0.1160 0.3880 0.054 Uiso 1 1 calc R . . . .
C56 C 0.8234(2) 0.0284(11) 0.3697(5) 0.044(3) Uani 1 1 d . U . . .
H56 H 0.8104 -0.0061 0.3540 0.052 Uiso 1 1 calc R . . . .
C57 C 0.8785(2) -0.0636(12) 0.4356(6) 0.056(4) Uani 1 1 d . U . . .
H57A H 0.8910 -0.0684 0.4094 0.083 Uiso 1 1 calc GR . . . .
H57B H 0.8727 -0.1386 0.4431 0.083 Uiso 1 1 calc GR . . . .
H57C H 0.8843 -0.0303 0.4689 0.083 Uiso 1 1 calc GR . . . .
C58 C 0.7506(2) 0.0282(11) 0.4636(5) 0.044(3) Uani 1 1 d . U . . .
H58 H 0.7536 -0.0066 0.4300 0.053 Uiso 1 1 calc R . . . .
C59 C 0.7467(3) -0.0361(13) 0.5067(6) 0.065(4) Uani 1 1 d . U . . .
H59 H 0.7477 -0.1148 0.5032 0.078 Uiso 1 1 calc R . . . .
C60 C 0.7414(4) 0.0090(14) 0.5559(7) 0.085(6) Uani 1 1 d . U . . .
C61 C 0.7419(3) 0.1256(13) 0.5594(7) 0.074(5) Uani 1 1 d . U . . .
H61 H 0.7394 0.1609 0.5931 0.089 Uiso 1 1 calc R . . . .
C62 C 0.7457(2) 0.1873(11) 0.5160(5) 0.041(3) Uani 1 1 d . U . . .
C63 C 0.7357(5) -0.0640(17) 0.6057(8) 0.158(12) Uani 1 1 d . U . . .
H63A H 0.7228 -0.1134 0.5972 0.237 Uiso 1 1 calc GR . . . .
H63B H 0.7316 -0.0158 0.6359 0.237 Uiso 1 1 calc GR . . . .
H63C H 0.7491 -0.1089 0.6153 0.237 Uiso 1 1 calc GR . . . .
P1 P 0.4969(6) 0.2500 0.0922(14) 0.168(7) Uani 0.5 2 d S TU P . .
F1 F 0.5087(9) 0.2500 0.037(2) 0.190(10) Uani 0.5 2 d S TU P . .
F2 F 0.4743(9) 0.2500 0.063(2) 0.182(9) Uani 0.5 2 d S TU P . .
F3 F 0.4835(9) 0.2500 0.140(2) 0.182(9) Uani 0.5 2 d S TU P . .
F4 F 0.5161(9) 0.2500 0.124(2) 0.179(9) Uani 0.5 2 d S TU P . .
F5 F 0.4968(6) 0.374(3) 0.0819(14) 0.183(8) Uani 0.5 1 d . U . . .
P2 P 0.5101(3) 0.7500 0.0970(8) 0.115(5) Uani 0.5 2 d S TU P . .
F6 F 0.4929(6) 0.7500 0.0444(14) 0.123(8) Uani 0.5 2 d S TU P . .
F7 F 0.5006(5) 0.848(3) 0.1197(12) 0.160(8) Uani 0.5 1 d . U . . .
F8 F 0.5274(6) 0.7500 0.1427(15) 0.125(8) Uani 0.5 2 d S TU P . .
F9 F 0.5237(5) 0.661(2) 0.0656(11) 0.144(7) Uani 0.5 1 d . U . . .
P3 P 0.39530(16) 0.7500 0.2014(3) 0.095(2) Uani 1 2 d S TU P . .
F10 F 0.4029(3) 0.7500 0.1398(5) 0.089(4) Uani 1 2 d S TU P . .
F11 F 0.4204(3) 0.7500 0.2193(6) 0.137(6) Uani 1 2 d S TU P . .
F12 F 0.3876(3) 0.7500 0.2636(7) 0.142(6) Uani 1 2 d S TU P . .
F13 F 0.3689(3) 0.7500 0.1829(7) 0.147(6) Uani 1 2 d S TU P . .
F14 F 0.3940(3) 0.6201(12) 0.2017(5) 0.152(4) Uani 1 1 d . U . . .
P4 P 0.44362(16) 0.2500 0.4021(3) 0.059(2) Uani 0.75 2 d S TU P . .
F15 F 0.4412(4) 0.2500 0.3396(7) 0.099(6) Uani 0.75 2 d S TU P . .
F16 F 0.4600(3) 0.3474(15) 0.4020(6) 0.140(5) Uani 0.75 1 d . U . . .
F17 F 0.4268(3) 0.3500(14) 0.4000(6) 0.132(5) Uani 0.75 1 d . U . . .
F18 F 0.4408(5) 0.2500 0.4639(8) 0.114(6) Uani 0.75 2 d S TU P . .
P5 P 0.45020(15) 0.2500 0.6735(5) 0.077(3) Uani 0.75 2 d S TU P . .
F19 F 0.4509(4) 0.2500 0.6066(10) 0.121(6) Uani 0.75 2 d S TU P . .
F20 F 0.4231(3) 0.2500 0.6734(10) 0.111(6) Uani 0.75 2 d S TU P . .
F21 F 0.4506(4) 0.2500 0.7326(11) 0.145(7) Uani 0.75 2 d S TU P . .
F22 F 0.4774(3) 0.2500 0.6698(8) 0.082(5) Uani 0.75 2 d S TU P . .
F23 F 0.4495(3) 0.3754(13) 0.6646(7) 0.122(4) Uani 0.75 1 d . U . . .
P6 P 0.29257(12) 0.2500 0.8337(3) 0.0664(17) Uani 1 2 d S TU P . .
F24 F 0.2986(3) 0.2500 0.7711(5) 0.086(4) Uani 1 2 d S TU P . .
F25 F 0.27389(19) 0.1568(9) 0.8246(4) 0.101(3) Uani 1 1 d . U . . .
F26 F 0.2874(2) 0.2500 0.8965(5) 0.086(4) Uani 1 2 d S TU P . .
F27 F 0.3112(2) 0.3448(10) 0.8415(4) 0.115(4) Uani 1 1 d . U . . .
P7 P 0.4049(2) 0.2500 0.9574(7) 0.077(4) Uani 0.5 2 d DS TU P . .
F28 F 0.3907(6) 0.2500 0.8905(11) 0.127(8) Uani 0.5 2 d DS TU P . .
F29 F 0.3785(5) 0.2500 0.9716(15) 0.117(7) Uani 0.5 2 d S TU P . .
F30 F 0.4055(5) 0.2500 1.0119(15) 0.105(6) Uani 0.5 2 d S TU P . .
F31 F 0.4288(5) 0.2500 0.9445(16) 0.119(8) Uani 0.5 2 d S TU P . .
F32 F 0.4024(4) 0.3702(19) 0.9624(11) 0.117(5) Uani 0.5 1 d . U . . .
P8 P 0.71737(11) 0.2500 0.9005(3) 0.0570(15) Uani 1 2 d S TU P . .
F33 F 0.6952(3) 0.2500 0.8642(7) 0.101(4) Uani 1 2 d S TU P . .
F34 F 0.7079(2) 0.3489(10) 0.9353(5) 0.125(4) Uani 1 1 d . U . . .
F35 F 0.7411(2) 0.2500 0.9316(6) 0.091(4) Uani 1 2 d S TU P . .
F36 F 0.7276(2) 0.1539(9) 0.8643(5) 0.118(4) Uani 1 1 d . U . . .
N14 N 0.4309(5) 0.7500 0.6210(11) 0.138(11) Uani 1 2 d DS TU P . .
C64 C 0.4336(6) 0.7500 0.6679(12) 0.18(2) Uani 1 2 d DS TU P . .
C65 C 0.4335(8) 0.7500 0.7272(12) 0.27(4) Uani 1 2 d DS TU P . .
H65A H 0.4176 0.7536 0.7397 0.400 Uiso 0.5 1 d R . . A -1
H65B H 0.4420 0.8149 0.7407 0.400 Uiso 0.5 1 d R . . A -1
H65C H 0.4407 0.6815 0.7406 0.400 Uiso 0.5 1 d R . . A -1
N15 N 0.3080(5) 0.7500 0.5078(12) 0.123(10) Uani 1 2 d S TU P . .
C66 C 0.3196(5) 0.7500 0.4737(14) 0.106(11) Uani 1 2 d S TU P . .
C67 C 0.3385(6) 0.7500 0.4265(14) 0.151(15) Uani 1 2 d S TU P . .
H67A H 0.3414 0.8268 0.4149 0.226 Uiso 0.5 1 calc GR . . B -1
H67B H 0.3327 0.7065 0.3960 0.226 Uiso 0.5 1 calc GR . . B -1
H67C H 0.3527 0.7167 0.4397 0.226 Uiso 0.5 1 calc GR . . B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pd1 Pd2 3.144(2) . ?
Pd1 N1 1.996(11) . ?
Pd1 N1 1.995(11) 7_565 ?
Pd1 N8 2.006(11) 7_565 ?
Pd1 N8 2.006(11) . ?
Pd2 N2 2.011(11) . ?
Pd2 N2 2.011(11) 7_565 ?
Pd2 N9 2.017(11) . ?
Pd2 N9 2.017(11) 7_565 ?
Pd3 Pd4 3.161(2) . ?
Pd3 N3 1.980(16) . ?
Pd3 N3 1.980(16) 7_565 ?
Pd3 N10 1.983(17) . ?
Pd3 N10 1.983(17) 7_565 ?
Pd4 N4 1.987(14) 7_565 ?
Pd4 N4 1.987(14) . ?
Pd4 N11 2.015(13) 7_565 ?
Pd4 N11 2.015(13) . ?
Pd5 Pd6 3.1510(19) . ?
Pd5 N5 1.997(10) 7_565 ?
Pd5 N5 1.997(10) . ?
Pd5 N12 2.006(10) . ?
Pd5 N12 2.006(10) 7_565 ?
Pd6 N6 2.007(10) . ?
Pd6 N6 2.007(10) 7_565 ?
Pd6 N13 2.004(10) 7_565 ?
Pd6 N13 2.004(10) . ?
N1 N2 1.374(13) . ?
N1 C1 1.312(17) . ?
N2 C3 1.354(16) . ?
N3 N4 1.387(16) . ?
N3 C10 1.33(2) . ?
N4 C12 1.37(2) . ?
N5 N6 1.380(12) . ?
N5 C19 1.353(15) . ?
N6 C21 1.356(15) . ?
N7 C7 1.411(15) . ?
N7 C16 1.423(15) . ?
N7 C25 1.408(15) . ?
N8 C28 1.372(16) . ?
N8 C32 1.330(18) . ?
N9 C34 1.343(15) . ?
N9 C38 1.372(17) . ?
N10 C40 1.35(3) . ?
N10 C44 1.345(19) . ?
N11 C46 1.371(15) . ?
N11 C50 1.303(19) . ?
N12 C52 1.388(15) . ?
N12 C56 1.348(16) . ?
N13 C58 1.358(16) . ?
N13 C62 1.385(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.368(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.404(18) . ?
C3 C4 1.490(18) . ?
C4 C5 1.367(19) . ?
C4 C9 1.334(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.35(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.368(18) . ?
C7 C8 1.346(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.45(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.43(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.39(2) . ?
C12 C13 1.50(2) . ?
C13 C14 1.39(2) . ?
C13 C18 1.37(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.39(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(18) . ?
C16 C17 1.340(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(19) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.351(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(17) . ?
C21 C22 1.490(16) . ?
C22 C23 1.356(17) . ?
C22 C27 1.319(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.352(18) . ?
C25 C26 1.357(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(19) . ?
C27 H27 0.9500 . ?
C28 C28 1.45(3) 7_565 ?
C28 C29 1.402(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.33(2) . ?
C30 C31 1.43(2) . ?
C30 C33 1.50(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.34(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C34 1.47(3) 7_565 ?
C34 C35 1.363(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.422(19) . ?
C36 C37 1.390(18) . ?
C36 C39 1.465(18) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(19) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.38(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.34(2) . ?
C42 C43 1.41(3) . ?
C42 C45 1.54(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.41(2) . ?
C44 C44 1.47(4) 7_565 ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C46 1.47(3) 7_565 ?
C46 C47 1.370(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.367(19) . ?
C48 C49 1.418(18) . ?
C48 C51 1.49(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.38(2) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C52 1.45(3) 7_565 ?
C52 C53 1.387(17) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(18) . ?
C54 C55 1.351(17) . ?
C54 C57 1.501(18) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(17) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.342(18) . ?
C59 H59 0.9500 . ?
C59 C60 1.38(2) . ?
C60 C61 1.40(2) . ?
C60 C63 1.55(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.329(18) . ?
C62 C62 1.50(3) 7_565 ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
P1 F1 1.53(5) . ?
P1 F2 1.50(5) . ?
P1 F3 1.43(5) . ?
P1 F4 1.37(5) . ?
P1 F5 1.51(4) 7_565 ?
P1 F5 1.51(4) . ?
P2 F6 1.65(4) . ?
P2 F7 1.42(3) 7_575 ?
P2 F7 1.42(3) . ?
P2 F8 1.52(4) . ?
P2 F9 1.54(3) . ?
P2 F9 1.54(3) 7_575 ?
P3 F10 1.596(16) . ?
P3 F11 1.528(19) . ?
P3 F12 1.613(19) . ?
P3 F13 1.60(2) . ?
P3 F14 1.560(14) . ?
P3 F14 1.560(14) 7_575 ?
P4 F15 1.563(19) . ?
P4 F16 1.510(17) . ?
P4 F16 1.510(17) 7_565 ?
P4 F17 1.551(17) . ?
P4 F17 1.551(17) 7_565 ?
P4 F18 1.55(2) . ?
P5 F19 1.67(3) . ?
P5 F20 1.58(2) . ?
P5 F21 1.47(3) . ?
P5 F22 1.589(18) . ?
P5 F23 1.521(16) . ?
P5 F23 1.521(16) 7_565 ?
P6 F24 1.600(14) . ?
P6 F25 1.577(11) 7_565 ?
P6 F25 1.577(11) . ?
P6 F26 1.592(14) . ?
P6 F27 1.583(12) 7_565 ?
P6 F27 1.583(12) . ?
P7 F28 1.861(18) . ?
P7 F29 1.58(3) . ?
P7 F30 1.36(4) . ?
P7 F31 1.43(3) . ?
P7 F32 1.45(2) . ?
P7 F32 1.45(2) 7_565 ?
P8 F33 1.579(16) . ?
P8 F34 1.569(11) . ?
P8 F34 1.569(11) 7_565 ?
P8 F35 1.586(15) . ?
P8 F36 1.581(11) 7_565 ?
P8 F36 1.580(11) . ?
N14 C64 1.180(18) . ?
C64 C65 1.477(19) . ?
C65 H65A 0.9801 . ?
C65 H65B 0.9798 . ?
C65 H65C 0.9799 . ?
N15 C66 1.08(3) . ?
C66 C67 1.61(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?

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
N1 Pd1 Pd2 62.9(3) 7_565 . ?
N1 Pd1 Pd2 62.9(3) . . ?
N1 Pd1 N1 87.2(7) 7_565 . ?
N1 Pd1 N8 176.9(5) . 7_565 ?
N1 Pd1 N8 95.9(5) 7_565 7_565 ?
N1 Pd1 N8 176.9(5) 7_565 . ?
N1 Pd1 N8 95.9(5) . . ?
N8 Pd1 Pd2 118.6(3) . . ?
N8 Pd1 Pd2 118.6(3) 7_565 . ?
N8 Pd1 N8 81.0(7) 7_565 . ?
N2 Pd2 Pd1 64.5(3) . . ?
N2 Pd2 Pd1 64.5(3) 7_565 . ?
N2 Pd2 N2 83.8(6) . 7_565 ?
N2 Pd2 N9 98.2(4) 7_565 7_565 ?
N2 Pd2 N9 98.2(4) . . ?
N2 Pd2 N9 176.4(4) 7_565 . ?
N2 Pd2 N9 176.4(4) . 7_565 ?
N9 Pd2 Pd1 113.6(3) . . ?
N9 Pd2 Pd1 113.6(3) 7_565 . ?
N9 Pd2 N9 79.7(6) . 7_565 ?
N3 Pd3 Pd4 62.2(4) 7_565 . ?
N3 Pd3 Pd4 62.2(4) . . ?
N3 Pd3 N3 86.3(9) 7_565 . ?
N3 Pd3 N10 96.0(7) 7_565 7_565 ?
N3 Pd3 N10 177.7(7) . 7_565 ?
N3 Pd3 N10 177.7(7) 7_565 . ?
N3 Pd3 N10 96.0(7) . . ?
N10 Pd3 Pd4 119.0(4) 7_565 . ?
N10 Pd3 Pd4 119.0(4) . . ?
N10 Pd3 N10 81.7(10) . 7_565 ?
N4 Pd4 Pd3 64.5(4) 7_565 . ?
N4 Pd4 Pd3 64.5(4) . . ?
N4 Pd4 N4 85.0(9) 7_565 . ?
N4 Pd4 N11 176.6(5) . . ?
N4 Pd4 N11 96.6(6) 7_565 . ?
N4 Pd4 N11 176.6(5) 7_565 7_565 ?
N4 Pd4 N11 96.6(6) . 7_565 ?
N11 Pd4 Pd3 113.4(3) 7_565 . ?
N11 Pd4 Pd3 113.4(3) . . ?
N11 Pd4 N11 81.6(7) . 7_565 ?
N5 Pd5 Pd6 63.0(3) . . ?
N5 Pd5 Pd6 63.0(3) 7_565 . ?
N5 Pd5 N5 86.6(6) . 7_565 ?
N5 Pd5 N12 95.8(4) 7_565 . ?
N5 Pd5 N12 95.8(4) . 7_565 ?
N5 Pd5 N12 177.1(4) 7_565 7_565 ?
N5 Pd5 N12 177.1(4) . . ?
N12 Pd5 Pd6 116.8(3) 7_565 . ?
N12 Pd5 Pd6 116.8(3) . . ?
N12 Pd5 N12 81.7(6) 7_565 . ?
N6 Pd6 Pd5 64.4(3) 7_565 . ?
N6 Pd6 Pd5 64.4(3) . . ?
N6 Pd6 N6 85.3(6) 7_565 . ?
N13 Pd6 Pd5 115.9(3) . . ?
N13 Pd6 Pd5 115.9(3) 7_565 . ?
N13 Pd6 N6 177.8(4) 7_565 7_565 ?
N13 Pd6 N6 96.8(4) . 7_565 ?
N13 Pd6 N6 96.8(4) 7_565 . ?
N13 Pd6 N6 177.8(4) . . ?
N13 Pd6 N13 81.1(6) 7_565 . ?
N2 N1 Pd1 118.6(8) . . ?
C1 N1 Pd1 132.8(10) . . ?
C1 N1 N2 107.3(11) . . ?
N1 N2 Pd2 113.7(8) . . ?
C3 N2 Pd2 137.4(9) . . ?
C3 N2 N1 108.6(10) . . ?
N4 N3 Pd3 119.4(12) . . ?
C10 N3 Pd3 131.2(12) . . ?
C10 N3 N4 108.8(15) . . ?
N3 N4 Pd4 113.7(11) . . ?
C12 N4 Pd4 139.0(11) . . ?
C12 N4 N3 107.3(13) . . ?
N6 N5 Pd5 118.2(7) . . ?
C19 N5 Pd5 131.6(8) . . ?
C19 N5 N6 108.2(9) . . ?
N5 N6 Pd6 114.2(7) . . ?
C21 N6 Pd6 137.5(8) . . ?
C21 N6 N5 107.6(9) . . ?
C7 N7 C16 119.9(10) . . ?
C25 N7 C7 120.4(10) . . ?
C25 N7 C16 117.7(10) . . ?
C28 N8 Pd1 114.5(10) . . ?
C32 N8 Pd1 127.6(10) . . ?
C32 N8 C28 117.9(13) . . ?
C34 N9 Pd2 115.7(9) . . ?
C34 N9 C38 118.4(12) . . ?
C38 N9 Pd2 125.9(9) . . ?
C40 N10 Pd3 128.5(13) . . ?
C44 N10 Pd3 114.4(15) . . ?
C44 N10 C40 117.0(17) . . ?
C46 N11 Pd4 114.2(10) . . ?
C50 N11 Pd4 126.5(10) . . ?
C50 N11 C46 119.3(13) . . ?
C52 N12 Pd5 114.1(8) . . ?
C56 N12 Pd5 127.3(9) . . ?
C56 N12 C52 118.6(11) . . ?
C58 N13 Pd6 127.8(9) . . ?
C58 N13 C62 116.2(11) . . ?
C62 N13 Pd6 115.8(8) . . ?
N1 C1 H1 124.1 . . ?
N1 C1 C2 111.7(13) . . ?
C2 C1 H1 124.1 . . ?
C1 C2 H2 127.6 . . ?
C1 C2 C3 104.7(13) . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 107.6(12) . . ?
N2 C3 C4 123.9(12) . . ?
C2 C3 C4 128.5(13) . . ?
C5 C4 C3 121.5(13) . . ?
C9 C4 C3 120.9(13) . . ?
C9 C4 C5 117.3(14) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 C4 123.5(16) . . ?
C6 C5 H5 118.3 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(15) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 N7 121.1(12) . . ?
C8 C7 N7 122.0(13) . . ?
C8 C7 C6 116.9(13) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.6(14) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 119.5(14) . . ?
C4 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N3 C10 H10 125.2 . . ?
N3 C10 C11 109.6(17) . . ?
C11 C10 H10 125.2 . . ?
C10 C11 H11 128.0 . . ?
C12 C11 C10 104.0(18) . . ?
C12 C11 H11 128.0 . . ?
N4 C12 C11 110.1(16) . . ?
N4 C12 C13 123.2(15) . . ?
C11 C12 C13 126.4(17) . . ?
C14 C13 C12 118.7(14) . . ?
C18 C13 C12 123.4(15) . . ?
C18 C13 C14 117.8(15) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(15) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.1(15) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 N7 117.6(12) . . ?
C17 C16 N7 123.0(12) . . ?
C17 C16 C15 119.2(13) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(14) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.3(15) . . ?
C17 C18 H18 119.4 . . ?
N5 C19 H19 125.7 . . ?
C20 C19 N5 108.7(11) . . ?
C20 C19 H19 125.7 . . ?
C19 C20 H20 126.1 . . ?
C19 C20 C21 107.7(11) . . ?
C21 C20 H20 126.1 . . ?
N6 C21 C20 107.8(11) . . ?
N6 C21 C22 123.3(11) . . ?
C20 C21 C22 128.8(11) . . ?
C23 C22 C21 119.8(11) . . ?
C27 C22 C21 125.0(12) . . ?
C27 C22 C23 115.2(12) . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.4(13) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(14) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 N7 121.4(12) . . ?
C24 C25 C26 117.3(12) . . ?
C26 C25 N7 121.3(12) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(14) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 124.5(14) . . ?
C22 C27 H27 117.7 . . ?
C26 C27 H27 117.7 . . ?
N8 C28 C28 114.9(8) . 7_565 ?
N8 C28 C29 120.0(14) . . ?
C29 C28 C28 124.8(9) . 7_565 ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(16) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 118.8(16) . . ?
C29 C30 C33 122.6(17) . . ?
C31 C30 C33 118.6(16) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 C30 117.7(16) . . ?
C32 C31 H31 121.1 . . ?
N8 C32 C31 124.8(16) . . ?
N8 C32 H32 117.6 . . ?
C31 C32 H32 117.6 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N9 C34 C34 114.5(7) . 7_565 ?
N9 C34 C35 121.7(12) . . ?
C35 C34 C34 123.8(8) . 7_565 ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.5(13) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C39 124.2(13) . . ?
C37 C36 C35 116.3(13) . . ?
C37 C36 C39 119.4(13) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(14) . . ?
C38 C37 H37 120.1 . . ?
N9 C38 C37 122.2(13) . . ?
N9 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N10 C40 C41 122.5(19) . . ?
C40 C41 H41 118.4 . . ?
C42 C41 C40 123(2) . . ?
C42 C41 H41 118.4 . . ?
C41 C42 C43 114(2) . . ?
C41 C42 C45 124(2) . . ?
C43 C42 C45 121.6(19) . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(18) . . ?
C44 C43 H43 119.3 . . ?
N10 C44 C43 121.1(18) . . ?
N10 C44 C44 114.7(12) . 7_565 ?
C43 C44 C44 124.2(11) . 7_565 ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N11 C46 C46 115.0(8) . 7_565 ?
C47 C46 N11 120.7(13) . . ?
C47 C46 C46 124.2(8) . 7_565 ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.7(12) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C49 116.0(14) . . ?
C47 C48 C51 123.0(12) . . ?
C49 C48 C51 121.0(14) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 119.9(15) . . ?
C50 C49 H49 120.0 . . ?
N11 C50 C49 122.2(15) . . ?
N11 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N12 C52 C52 115.1(7) . 7_565 ?
C53 C52 N12 119.6(12) . . ?
C53 C52 C52 125.3(8) . 7_565 ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.2(12) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C57 120.4(12) . . ?
C55 C54 C53 117.4(13) . . ?
C55 C54 C57 122.2(13) . . ?
C54 C55 H55 119.0 . . ?
C54 C55 C56 121.9(13) . . ?
C56 C55 H55 119.0 . . ?
N12 C56 C55 121.2(13) . . ?
N12 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N13 C58 H58 118.8 . . ?
C59 C58 N13 122.3(13) . . ?
C59 C58 H58 118.8 . . ?
C58 C59 H59 119.1 . . ?
C58 C59 C60 121.7(14) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 C61 116.3(15) . . ?
C59 C60 C63 122.5(15) . . ?
C61 C60 C63 121.2(16) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(16) . . ?
C62 C61 H61 119.7 . . ?
N13 C62 C62 113.4(7) . 7_565 ?
C61 C62 N13 122.8(13) . . ?
C61 C62 C62 123.8(9) . 7_565 ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
F2 P1 F1 88(3) . . ?
F2 P1 F5 85(2) . . ?
F2 P1 F5 85(2) . 7_565 ?
F3 P1 F1 174(4) . . ?
F3 P1 F2 86(3) . . ?
F3 P1 F5 98(2) . 7_565 ?
F3 P1 F5 98(2) . . ?
F4 P1 F1 99(4) . . ?
F4 P1 F2 173(4) . . ?
F4 P1 F3 88(4) . . ?
F4 P1 F5 96(2) . . ?
F4 P1 F5 96(2) . 7_565 ?
F5 P1 F1 81(2) 7_565 . ?
F5 P1 F1 81(2) . . ?
F5 P1 F5 160(4) 7_565 . ?
F7 P2 F6 94.5(17) . . ?
F7 P2 F6 94.5(17) 7_575 . ?
F7 P2 F7 112(3) . 7_575 ?
F7 P2 F8 87.7(17) . . ?
F7 P2 F8 87.7(17) 7_575 . ?
F7 P2 F9 80.0(17) 7_575 . ?
F7 P2 F9 168(2) . . ?
F7 P2 F9 80.0(17) . 7_575 ?
F7 P2 F9 168(2) 7_575 7_575 ?
F8 P2 F6 176(2) . . ?
F8 P2 F9 92.3(17) . 7_575 ?
F8 P2 F9 92.3(17) . . ?
F9 P2 F6 84.8(16) 7_575 . ?
F9 P2 F6 84.8(16) . . ?
F9 P2 F9 88(2) 7_575 . ?
F10 P3 F12 179.9(11) . . ?
F10 P3 F13 89.4(9) . . ?
F11 P3 F10 91.0(10) . . ?
F11 P3 F12 89.1(10) . . ?
F11 P3 F13 179.6(11) . . ?
F11 P3 F14 92.6(7) . 7_575 ?
F11 P3 F14 92.6(7) . . ?
F13 P3 F12 90.5(11) . . ?
F14 P3 F10 91.1(6) . . ?
F14 P3 F10 91.1(6) 7_575 . ?
F14 P3 F12 88.9(6) . . ?
F14 P3 F12 88.9(6) 7_575 . ?
F14 P3 F13 87.4(7) 7_575 . ?
F14 P3 F13 87.4(7) . . ?
F14 P3 F14 174.3(15) . 7_575 ?
F16 P4 F15 93.3(9) . . ?
F16 P4 F15 93.3(9) 7_565 . ?
F16 P4 F16 101.3(17) 7_565 . ?
F16 P4 F17 78.6(10) . . ?
F16 P4 F17 178.0(10) 7_565 . ?
F16 P4 F17 178.0(10) . 7_565 ?
F16 P4 F17 78.6(10) 7_565 7_565 ?
F16 P4 F18 93.9(9) 7_565 . ?
F16 P4 F18 93.9(9) . . ?
F17 P4 F15 84.7(8) 7_565 . ?
F17 P4 F15 84.7(8) . . ?
F17 P4 F17 101.3(16) 7_565 . ?
F18 P4 F15 168.7(15) . . ?
F18 P4 F17 88.1(9) . 7_565 ?
F18 P4 F17 88.1(9) . . ?
F20 P5 F19 91.4(13) . . ?
F20 P5 F22 176.6(14) . . ?
F21 P5 F19 177.7(14) . . ?
F21 P5 F20 91.0(14) . . ?
F21 P5 F22 92.4(13) . . ?
F21 P5 F23 98.4(8) . . ?
F21 P5 F23 98.4(8) . 7_565 ?
F22 P5 F19 85.2(11) . . ?
F23 P5 F19 81.7(8) 7_565 . ?
F23 P5 F19 81.7(8) . . ?
F23 P5 F20 88.4(7) . . ?
F23 P5 F20 88.4(7) 7_565 . ?
F23 P5 F22 91.1(7) . . ?
F23 P5 F22 91.1(7) 7_565 . ?
F23 P5 F23 163.0(17) 7_565 . ?
F25 P6 F24 90.7(6) 7_565 . ?
F25 P6 F24 90.7(6) . . ?
F25 P6 F25 90.2(9) . 7_565 ?
F25 P6 F26 90.7(6) 7_565 . ?
F25 P6 F26 90.7(6) . . ?
F25 P6 F27 88.9(6) . 7_565 ?
F25 P6 F27 88.9(6) 7_565 . ?
F25 P6 F27 178.6(8) 7_565 7_565 ?
F25 P6 F27 178.6(8) . . ?
F26 P6 F24 178.1(9) . . ?
F27 P6 F24 88.2(6) . . ?
F27 P6 F24 88.2(6) 7_565 . ?
F27 P6 F26 90.5(6) . . ?
F27 P6 F26 90.5(6) 7_565 . ?
F27 P6 F27 91.9(10) 7_565 . ?
F29 P7 F28 76.6(18) . . ?
F30 P7 F28 155(2) . . ?
F30 P7 F29 79(2) . . ?
F30 P7 F31 102(2) . . ?
F30 P7 F32 85.3(13) . 7_565 ?
F30 P7 F32 85.3(13) . . ?
F31 P7 F28 103(2) . . ?
F31 P7 F29 180(2) . . ?
F31 P7 F32 96.7(11) . . ?
F31 P7 F32 96.7(11) . 7_565 ?
F32 P7 F28 91.8(12) 7_565 . ?
F32 P7 F28 91.8(12) . . ?
F32 P7 F29 83.3(11) 7_565 . ?
F32 P7 F29 83.3(11) . . ?
F32 P7 F32 165(2) 7_565 . ?
F33 P8 F35 174.2(10) . . ?
F33 P8 F36 89.0(7) . 7_565 ?
F33 P8 F36 89.0(7) . . ?
F34 P8 F33 91.7(7) 7_565 . ?
F34 P8 F33 91.7(7) . . ?
F34 P8 F34 98.2(11) . 7_565 ?
F34 P8 F35 92.1(6) . . ?
F34 P8 F35 92.1(6) 7_565 . ?
F34 P8 F36 177.5(8) 7_565 7_565 ?
F34 P8 F36 84.1(7) . 7_565 ?
F34 P8 F36 84.1(7) 7_565 . ?
F34 P8 F36 177.5(8) . . ?
F36 P8 F35 87.0(6) . . ?
F36 P8 F35 87.0(6) 7_565 . ?
F36 P8 F36 93.6(10) . 7_565 ?
N14 C64 C65 172(4) . . ?
C64 C65 H65A 108.6 . . ?
C64 C65 H65B 110.0 . . ?
C64 C65 H65C 109.9 . . ?
H65A C65 H65B 109.4 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N15 C66 C67 175(4) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jxf111_sq
_database_code_depnum_ccdc_archive 'CCDC 1527581'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;
_audit_creation_date             2016-10-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H84 N26 Pd6, 6(F6 P)'
_chemical_formula_sum            'C126 H84 F36 N26 P6 Pd6'
_chemical_formula_weight         3470.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9990 1.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           175
_space_group_name_H-M_alt        'P 6/m'
_space_group_name_Hall           '-P 6'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'

_cell_length_a                   29.983(4)
_cell_length_b                   29.983(4)
_cell_length_c                   11.399(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8875(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44418
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4392
_reflns_number_total             5921
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         2.862
_refine_diff_density_min         -2.185
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1347P)²+66.7061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2383
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1-F2
 1.7 with sigma of 0.02
 C16-C18A
 2.4 with sigma of 0.02
 C17-C18A
 1.4 with sigma of 0.02
 C18A-C19A
 1.4 with sigma of 0.02
 F2-F8
 3 with sigma of 0.02
 F1-P1
 1.7 with sigma of 0.02
 F1-F2 \\sim F2-F5
 with sigma of 0.02
 F4-F3 \\sim F3-F2
 with sigma of 0.02
 F8-F6 \\sim F6-F10
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 P1, P2, F3, F4, F1, F2, F5, F6, F7, F8, F9, F10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20A, C20, C19, C19A, C18A, C18, C17, N5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=1-FVAR(1)
 Sof(C20)=Sof(H20)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=FVAR(1)
 Fixed Sof: F2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C12(H12), C14(H14), C15(H15), C20(H20), C18(H18),
 C21(H21), C4(H4), C5(H5), C6(H6), C3(H3), C19(H19), C18A(H18A), C19A(H19A),
 C20A(H20A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.47704(3) 0.36429(3) 1.0000 0.0249(2) Uani 1 2 d S T P A .
Pd2 Pd 0.35027(3) 0.29513(3) 1.0000 0.0288(3) Uani 1 2 d S T P . .
N5 N 0.5102(2) 0.4228(2) 0.8831(6) 0.0364(14) Uani 1 1 d . U . . .
N3 N 0.3035(2) 0.3030(2) 1.1163(6) 0.0357(15) Uani 1 1 d . . . . .
N2 N 0.3912(2) 0.2837(2) 0.8765(6) 0.0312(13) Uani 1 1 d . . . . .
N1 N 0.4440(2) 0.3083(2) 0.8797(5) 0.0276(13) Uani 1 1 d . . . . .
N4 N 0.6667 0.3333 0.7260(9) 0.027(2) Uani 1 3 d S T P . .
C7 C 0.3742(3) 0.2468(3) 0.7962(7) 0.0361(17) Uani 1 1 d . . . . .
H7 H 0.3399 0.2248 0.7767 0.043 Uiso 1 1 calc R . . . .
C8 C 0.4161(3) 0.2468(3) 0.7461(8) 0.0409(19) Uani 1 1 d . . . . .
H8 H 0.4154 0.2248 0.6877 0.049 Uiso 1 1 calc R . . . .
C9 C 0.4595(3) 0.2861(3) 0.8003(7) 0.0313(16) Uani 1 1 d . . . . .
C10 C 0.5136(3) 0.3004(3) 0.7811(7) 0.0288(15) Uani 1 1 d . . . . .
C11 C 0.5255(3) 0.2732(4) 0.7017(11) 0.071(4) Uani 1 1 d . . . . .
H11 H 0.4991 0.2472 0.6583 0.085 Uiso 1 1 calc R . . . .
C12 C 0.5748(3) 0.2831(4) 0.6845(10) 0.059(3) Uani 1 1 d . . . . .
H12 H 0.5811 0.2630 0.6325 0.071 Uiso 1 1 calc R . . . .
C13 C 0.6156(2) 0.3232(2) 0.7448(6) 0.0234(14) Uani 1 1 d . . . . .
C14 C 0.6044(3) 0.3508(4) 0.8202(9) 0.060(3) Uani 1 1 d . . . . .
H14 H 0.6309 0.3778 0.8613 0.071 Uiso 1 1 calc R . . . .
C15 C 0.5543(3) 0.3397(4) 0.8376(9) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.5481 0.3599 0.8898 0.075 Uiso 1 1 calc R . . . .
C20 C 0.5177(11) 0.4185(9) 0.7647(17) 0.043(5) Uani 0.53(5) 1 d . U . A 1
H20 H 0.5015 0.3858 0.7311 0.052 Uiso 0.53(5) 1 calc R . . A 1
C16 C 0.5394(3) 0.4702(3) 0.9384(7) 0.0348(17) Uani 1 1 d D . . . .
C17 C 0.5670(4) 0.5160(3) 0.8776(9) 0.058(2) Uani 1 1 d D U . . .
C18 C 0.5745(13) 0.5082(10) 0.754(2) 0.069(7) Uani 0.53(5) 1 d . U . A 1
H18 H 0.5985 0.5371 0.7122 0.083 Uiso 0.53(5) 1 calc R . . A 1
C21 C 0.5965(3) 0.5619(3) 0.9406(10) 0.062(3) Uani 1 1 d . . . . .
H21 H 0.6162 0.5926 0.9003 0.074 Uiso 1 1 calc R . . . .
C4 C 0.2670(4) 0.3067(5) 1.2986(11) 0.074(3) Uani 1 1 d . . . . .
H4 H 0.2701 0.3094 1.3798 0.089 Uiso 1 1 calc R . . . .
C5 C 0.3060(4) 0.3064(4) 1.2295(8) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.3347 0.3088 1.2671 0.062 Uiso 1 1 calc R . . . .
C1 C 0.2620(3) 0.3014(3) 1.0619(8) 0.0426(19) Uani 1 1 d . . . . .
C2 C 0.2217(4) 0.3007(4) 1.1251(10) 0.054(2) Uani 1 1 d . . . . .
C6 C 0.1793(4) 0.2964(4) 1.0573(11) 0.071(3) Uani 1 1 d . . . . .
H6 H 0.1507 0.2934 1.0966 0.085 Uiso 1 1 calc R . . . .
C3 C 0.2254(5) 0.3031(5) 1.2446(11) 0.078(4) Uani 1 1 d . . . . .
H3 H 0.1990 0.3021 1.2891 0.094 Uiso 1 1 calc R . . . .
C19 C 0.5492(15) 0.4621(10) 0.692(2) 0.081(10) Uani 0.53(5) 1 d . U . A 1
H19 H 0.5525 0.4597 0.6109 0.097 Uiso 0.53(5) 1 calc R . . A 1
P1 P 0.7029(6) 0.5595(6) 0.5000 0.199(5) Uani 1 2 d DS TU P . .
F3 F 0.7083(7) 0.5671(8) 0.3543(15) 0.253(7) Uani 1 1 d D U . . .
F4 F 0.7584(10) 0.5676(10) 0.5000 0.213(7) Uani 1 2 d DS TU P . .
F1 F 0.6737(11) 0.4910(8) 0.5000 0.272(9) Uani 1 2 d DS TU P . .
F2 F 0.6397(8) 0.5401(8) 0.462(3) 0.273(12) Uani 0.5 1 d D U . . .
F5 F 0.7172(12) 0.6136(10) 0.5000 0.278(9) Uani 1 2 d DS TU P . .
P2 P 0.58969(18) 0.63207(18) 0.5000 0.0702(12) Uani 1 2 d S TU P . .
F6 F 0.6156(6) 0.6876(6) 0.5000 0.172(5) Uani 1 2 d DS TU P . .
F7 F 0.5503(7) 0.5689(6) 0.5000 0.155(5) Uani 1 2 d S TU P . .
F8 F 0.6424(7) 0.6356(8) 0.5000 0.190(6) Uani 1 2 d DS TU P . .
F9 F 0.5907(3) 0.6241(4) 0.3698(8) 0.143(4) Uani 1 1 d . U . . .
F10 F 0.5357(5) 0.6237(7) 0.5000 0.136(4) Uani 1 2 d DS TU P . .
C18A C 0.5597(10) 0.5183(8) 0.7614(14) 0.051(6) Uani 0.47(5) 1 d D U . A 2
H18A H 0.5753 0.5488 0.7187 0.061 Uiso 0.47(5) 1 calc R . . A 2
C19A C 0.5269(9) 0.4713(7) 0.713(2) 0.046(6) Uani 0.47(5) 1 d D U . A 2
H19A H 0.5210 0.4698 0.6326 0.055 Uiso 0.47(5) 1 calc R . . A 2
C20A C 0.5011(10) 0.4240(8) 0.7785(19) 0.028(4) Uani 0.47(5) 1 d . U . A 2
H20A H 0.4773 0.3938 0.7411 0.034 Uiso 0.47(5) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pd1 Pd2 3.2963(11) . ?
Pd1 N5 2.024(6) 10_557 ?
Pd1 N5 2.024(6) . ?
Pd1 N1 2.004(6) . ?
Pd1 N1 2.004(6) 10_557 ?
Pd2 N3 2.027(6) 10_557 ?
Pd2 N3 2.027(6) . ?
Pd2 N2 2.006(6) . ?
Pd2 N2 2.006(6) 10_557 ?
N5 C20 1.39(2) . ?
N5 C16 1.392(10) . ?
N5 C20A 1.23(2) . ?
N3 C5 1.294(11) . ?
N3 C1 1.370(10) . ?
N2 N1 1.374(8) . ?
N2 C7 1.325(10) . ?
N1 C9 1.337(9) . ?
N4 C13 1.421(6) 3_655 ?
N4 C13 1.421(6) . ?
N4 C13 1.421(6) 5_665 ?
C7 H7 0.9300 . ?
C7 C8 1.380(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(10) . ?
C9 C10 1.473(9) . ?
C10 C11 1.379(11) . ?
C10 C15 1.362(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(10) . ?
C13 C14 1.347(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(12) . ?
C15 H15 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.44(3) . ?
C16 C16 1.406(16) 10_557 ?
C16 C17 1.383(11) . ?
C17 C18 1.47(3) . ?
C17 C21 1.405(13) . ?
C17 C18A 1.350(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.39(3) . ?
C21 C21 1.35(2) 10_557 ?
C21 H21 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.414(13) . ?
C4 C3 1.345(16) . ?
C5 H5 0.9300 . ?
C1 C1 1.412(18) 10_557 ?
C1 C2 1.398(11) . ?
C2 C6 1.437(14) . ?
C2 C3 1.366(15) . ?
C6 C6 1.31(2) 10_557 ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C19 H19 0.9300 . ?
P1 F3 1.674(18) . ?
P1 F3 1.674(18) 10_556 ?
P1 F4 1.56(3) . ?
P1 F1 1.785(17) . ?
P1 F2 1.736(18) . ?
P1 F2 1.736(18) 10_556 ?
P1 F5 1.46(3) . ?
F2 F2 0.86(7) 10_556 ?
P2 F6 1.444(16) . ?
P2 F7 1.657(15) . ?
P2 F8 1.530(18) . ?
P2 F9 1.506(8) 10_556 ?
P2 F9 1.506(8) . ?
P2 F10 1.507(16) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.368(17) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.44(2) . ?
C20A H20A 0.9300 . ?

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
N5 Pd1 Pd2 117.19(18) 10_557 . ?
N5 Pd1 Pd2 117.19(18) . . ?
N5 Pd1 N5 82.3(4) 10_557 . ?
N1 Pd1 Pd2 62.71(16) 10_557 . ?
N1 Pd1 Pd2 62.71(16) . . ?
N1 Pd1 N5 177.7(3) . 10_557 ?
N1 Pd1 N5 177.7(3) 10_557 . ?
N1 Pd1 N5 95.7(3) 10_557 10_557 ?
N1 Pd1 N5 95.7(3) . . ?
N1 Pd1 N1 86.3(3) . 10_557 ?
N3 Pd2 Pd1 125.00(18) 10_557 . ?
N3 Pd2 Pd1 125.00(18) . . ?
N3 Pd2 N3 81.7(4) . 10_557 ?
N2 Pd2 Pd1 59.76(17) 10_557 . ?
N2 Pd2 Pd1 59.76(17) . . ?
N2 Pd2 N3 94.5(3) 10_557 . ?
N2 Pd2 N3 175.1(2) 10_557 10_557 ?
N2 Pd2 N3 94.5(3) . 10_557 ?
N2 Pd2 N3 175.1(2) . . ?
N2 Pd2 N2 89.1(4) 10_557 . ?
C20 N5 Pd1 126.3(10) . . ?
C20 N5 C16 119.2(11) . . ?
C16 N5 Pd1 111.9(5) . . ?
C20A N5 Pd1 130.1(10) . . ?
C20A N5 C16 116.5(11) . . ?
C5 N3 Pd2 130.2(6) . . ?
C5 N3 C1 118.0(7) . . ?
C1 N3 Pd2 111.6(5) . . ?
N1 N2 Pd2 121.9(5) . . ?
C7 N2 Pd2 128.0(5) . . ?
C7 N2 N1 108.9(6) . . ?
N2 N1 Pd1 115.0(4) . . ?
C9 N1 Pd1 137.0(5) . . ?
C9 N1 N2 108.0(6) . . ?
C13 N4 C13 117.8(3) 3_655 . ?
C13 N4 C13 117.8(3) 5_665 . ?
C13 N4 C13 117.8(3) 3_655 5_665 ?
N2 C7 H7 125.7 . . ?
N2 C7 C8 108.5(6) . . ?
C8 C7 H7 125.7 . . ?
C7 C8 H8 126.8 . . ?
C7 C8 C9 106.4(7) . . ?
C9 C8 H8 126.8 . . ?
N1 C9 C8 108.2(6) . . ?
N1 C9 C10 124.2(6) . . ?
C8 C9 C10 127.5(7) . . ?
C11 C10 C9 119.9(7) . . ?
C15 C10 C9 124.1(7) . . ?
C15 C10 C11 116.0(7) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.5(8) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(8) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 N4 119.9(6) . . ?
C14 C13 N4 122.5(7) . . ?
C14 C13 C12 117.6(7) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.3(8) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C14 122.3(8) . . ?
C10 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N5 C20 H20 118.5 . . ?
N5 C20 C19 123.0(18) . . ?
C19 C20 H20 118.5 . . ?
N5 C16 C16 116.9(4) . 10_557 ?
C17 C16 N5 123.1(8) . . ?
C17 C16 C16 120.1(5) . 10_557 ?
C16 C17 C18 112.9(13) . . ?
C16 C17 C21 119.2(9) . . ?
C21 C17 C18 125.2(13) . . ?
C18A C17 C16 120.7(11) . . ?
C18A C17 C21 119.3(11) . . ?
C17 C18 H18 116.7 . . ?
C19 C18 C17 127(2) . . ?
C19 C18 H18 116.7 . . ?
C17 C21 H21 119.6 . . ?
C21 C21 C17 120.7(6) 10_557 . ?
C21 C21 H21 119.6 10_557 . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(11) . . ?
N3 C5 C4 122.7(9) . . ?
N3 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N3 C1 C1 116.9(5) . 10_557 ?
N3 C1 C2 122.1(8) . . ?
C2 C1 C1 121.0(6) . 10_557 ?
C1 C2 C6 116.4(9) . . ?
C3 C2 C1 117.7(9) . . ?
C3 C2 C6 125.9(9) . . ?
C2 C6 H6 118.7 . . ?
C6 C6 C2 122.5(6) 10_557 . ?
C6 C6 H6 118.7 10_557 . ?
C4 C3 C2 120.6(10) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C20 C19 H19 123.4 . . ?
C18 C19 C20 113(2) . . ?
C18 C19 H19 123.4 . . ?
F3 P1 F3 166.1(18) . 10_556 ?
F3 P1 F1 96.6(9) 10_556 . ?
F3 P1 F1 96.6(9) . . ?
F3 P1 F2 107.8(17) 10_556 . ?
F3 P1 F2 79.3(9) 10_556 10_556 ?
F3 P1 F2 107.8(17) . 10_556 ?
F3 P1 F2 79.3(9) . . ?
F4 P1 F3 87.5(8) . 10_556 ?
F4 P1 F3 87.5(8) . . ?
F4 P1 F1 92.9(13) . . ?
F4 P1 F2 162.8(12) . 10_556 ?
F4 P1 F2 162.8(12) . . ?
F2 P1 F1 77.8(11) . . ?
F2 P1 F1 77.8(11) 10_556 . ?
F2 P1 F2 29(2) . 10_556 ?
F5 P1 F3 83.9(8) . . ?
F5 P1 F3 83.9(8) . 10_556 ?
F5 P1 F4 97.5(19) . . ?
F5 P1 F1 170(2) . . ?
F5 P1 F2 92.1(11) . . ?
F5 P1 F2 92.1(11) . 10_556 ?
F2 F2 P1 75.7(12) 10_556 . ?
F6 P2 F7 169.7(11) . . ?
F6 P2 F8 88.8(8) . . ?
F6 P2 F9 98.1(4) . 10_556 ?
F6 P2 F9 98.1(4) . . ?
F6 P2 F10 96.1(9) . . ?
F8 P2 F7 101.5(11) . . ?
F9 P2 F7 83.0(4) . . ?
F9 P2 F7 83.0(4) 10_556 . ?
F9 P2 F8 84.8(5) 10_556 . ?
F9 P2 F8 84.8(5) . . ?
F9 P2 F9 160.5(11) . 10_556 ?
F9 P2 F10 94.5(5) 10_556 . ?
F9 P2 F10 94.5(5) . . ?
F10 P2 F7 73.6(10) . . ?
F10 P2 F8 175.1(11) . . ?
C17 C18A H18A 123.4 . . ?
C17 C18A C19A 113.2(16) . . ?
C19A C18A H18A 123.4 . . ?
C18A C19A H19A 118.0 . . ?
C18A C19A C20A 124.1(19) . . ?
C20A C19A H19A 118.0 . . ?
N5 C20A C19A 120.9(18) . . ?
N5 C20A H20A 119.5 . . ?
C19A C20A H20A 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N5 C20 C19 -168.8(17) . . . . ?
Pd1 N5 C16 C16 -2.7(5) . . . 10_557 ?
Pd1 N5 C16 C17 178.1(7) . . . . ?
Pd1 N5 C20A C19A 175.2(12) . . . . ?
Pd1 N1 C9 C8 177.3(6) . . . . ?
Pd1 N1 C9 C10 0.2(12) . . . . ?
Pd2 N3 C5 C4 -173.6(8) . . . . ?
Pd2 N3 C1 C1 -7.8(5) . . . 10_557 ?
Pd2 N3 C1 C2 173.3(7) . . . . ?
Pd2 N2 N1 Pd1 -9.6(7) . . . . ?
Pd2 N2 N1 C9 168.5(5) . . . . ?
Pd2 N2 C7 C8 -167.4(6) . . . . ?
N5 C20 C19 C18 5(3) . . . . ?
N5 C16 C17 C18 -16(2) . . . . ?
N5 C16 C17 C21 -178.5(8) . . . . ?
N5 C16 C17 C18A 12(2) . . . . ?
N3 C1 C2 C6 -176.9(9) . . . . ?
N3 C1 C2 C3 1.7(15) . . . . ?
N2 N1 C9 C8 -0.2(8) . . . . ?
N2 N1 C9 C10 -177.3(7) . . . . ?
N2 C7 C8 C9 -0.5(10) . . . . ?
N1 N2 C7 C8 0.4(9) . . . . ?
N1 C9 C10 C11 176.3(9) . . . . ?
N1 C9 C10 C15 -3.7(13) . . . . ?
N4 C13 C14 C15 -179.4(10) . . . . ?
C7 N2 N1 Pd1 -178.3(5) . . . . ?
C7 N2 N1 C9 -0.1(8) . . . . ?
C7 C8 C9 N1 0.4(10) . . . . ?
C7 C8 C9 C10 177.4(8) . . . . ?
C8 C9 C10 C11 -0.3(14) . . . . ?
C8 C9 C10 C15 179.7(10) . . . . ?
C9 C10 C11 C12 -176.7(11) . . . . ?
C9 C10 C15 C14 177.6(10) . . . . ?
C10 C11 C12 C13 -2.6(19) . . . . ?
C11 C10 C15 C14 -2.4(17) . . . . ?
C11 C12 C13 N4 -179.7(10) . . . . ?
C11 C12 C13 C14 0.7(16) . . . . ?
C12 C13 C14 C15 0.2(16) . . . . ?
C13 N4 C13 C12 -56.1(14) 3_655 . . . ?
C13 N4 C13 C12 153.1(8) 5_665 . . . ?
C13 N4 C13 C14 -27.3(14) 5_665 . . . ?
C13 N4 C13 C14 123.4(8) 3_655 . . . ?
C13 C14 C15 C10 0.7(19) . . . . ?
C15 C10 C11 C12 3.3(17) . . . . ?
C20 N5 C16 C16 -165.5(16) . . . 10_557 ?
C20 N5 C16 C17 15.3(19) . . . . ?
C16 N5 C20 C19 -9(3) . . . . ?
C16 N5 C20A C19A 11(2) . . . . ?
C16 C16 C17 C18 164.5(17) 10_557 . . . ?
C16 C16 C17 C21 2.3(11) 10_557 . . . ?
C16 C16 C17 C18A -167.0(18) 10_557 . . . ?
C16 C17 C18 C19 13(3) . . . . ?
C16 C17 C21 C21 -2.3(11) . . . 10_557 ?
C16 C17 C18A C19A -6(3) . . . . ?
C17 C18 C19 C20 -7(4) . . . . ?
C17 C18A C19A C20A 2(3) . . . . ?
C18 C17 C21 C21 -162(2) . . . 10_557 ?
C21 C17 C18 C19 174(2) . . . . ?
C21 C17 C18A C19A -174.9(15) . . . . ?
C5 N3 C1 C1 175.6(6) . . . 10_557 ?
C5 N3 C1 C2 -3.4(13) . . . . ?
C5 C4 C3 C2 -2(2) . . . . ?
C1 N3 C5 C4 2.3(15) . . . . ?
C1 C1 C2 C6 4.2(11) 10_557 . . . ?
C1 C1 C2 C3 -177.2(8) 10_557 . . . ?
C1 C2 C6 C6 -4.3(11) . . . 10_557 ?
C1 C2 C3 C4 1.0(19) . . . . ?
C6 C2 C3 C4 179.5(12) . . . . ?
C3 C4 C5 N3 0.3(18) . . . . ?
C3 C2 C6 C6 177.2(9) . . . 10_557 ?
F3 P1 F2 F2 -173.9(9) . . . 10_556 ?
F3 P1 F2 F2 -6.3(9) 10_556 . . 10_556 ?
F4 P1 F2 F2 146(5) . . . 10_556 ?
F1 P1 F2 F2 86.8(4) . . . 10_556 ?
F5 P1 F2 F2 -90.5(3) . . . 10_556 ?
C18A C17 C21 C21 167.1(17) . . . 10_557 ?
C18A C19A C20A N5 -5(3) . . . . ?
C20A N5 C16 C16 164.7(15) . . . 10_557 ?
C20A N5 C16 C17 -14.5(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
