#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:26:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179019 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/17/4121718.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4121718
loop_
_publ_author_name
'Zhang, Jiadi'
'Bellomo, Ana'
'Trongsiriwat, Nisalak'
'Jia, Tiezheng'
'Carroll, Patrick J.'
'Dreher, Spencer D.'
'Tudge, Matthew T.'
'Yin, Haolin'
'Robinson, Jerome R.'
'Schelter, Eric J.'
'Walsh, Patrick J.'
_publ_section_title
;
 NiXantphos: A Deprotonatable Ligand for Room-Temperature
 Palladium-Catalyzed Cross-Couplings of Aryl Chlorides.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6276
_journal_page_last               6287
_journal_paper_doi               10.1021/ja411855d
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C88 H84 K2 N2 O6 P4 Pd'
_chemical_formula_weight         1574.05
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.495(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.977(4)
_cell_length_b                   14.9581(17)
_cell_length_c                   23.583(3)
_cell_measurement_temperature    100(1)
_cell_volume                     8704.6(19)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            97854
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.268
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         10071
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.2019
_refine_ls_R_factor_gt           0.1370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3553
_refine_ls_wR_factor_ref         0.3971
_reflns_number_gt                5116
_reflns_number_total             10071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja411855d_si_002.cif
_cod_data_source_block           UP6199
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4121715--4121718.cif.
;
_cod_original_cell_volume        8704.6(18)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_database_code               4121718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5000 0.47248(7) 0.2500 0.0417(3) Uani 1 2 d S . .
K1 K 0.78498(8) 0.7093(2) 0.45609(13) 0.0703(8) Uani 1 1 d . . .
P1 P 0.53078(8) 0.57232(16) 0.20388(11) 0.0389(5) Uani 1 1 d . . .
P2 P 0.57164(8) 0.38435(15) 0.35252(12) 0.0400(5) Uani 1 1 d . . .
O1 O 0.6271(2) 0.5373(4) 0.3506(3) 0.0386(13) Uani 1 1 d . . .
N1 N 0.7051(2) 0.6500(5) 0.4629(4) 0.0466(18) Uani 1 1 d . . .
C1 C 0.5810(3) 0.6570(7) 0.2660(4) 0.047(2) Uani 1 1 d . . .
C2 C 0.5838(4) 0.7442(7) 0.2475(5) 0.051(2) Uani 1 1 d . . .
H2 H 0.5582 0.7645 0.1995 0.068 Uiso 1 1 calc R . .
C3 C 0.6250(4) 0.8004(8) 0.3011(5) 0.057(3) Uani 1 1 d . . .
H3 H 0.6256 0.8594 0.2892 0.076 Uiso 1 1 calc R . .
C4 C 0.6656(4) 0.7703(6) 0.3726(5) 0.051(2) Uani 1 1 d . . .
H4 H 0.6926 0.8093 0.4080 0.068 Uiso 1 1 calc R . .
C5 C 0.6657(3) 0.6806(7) 0.3914(4) 0.045(2) Uani 1 1 d . . .
C6 C 0.6242(3) 0.6275(7) 0.3360(4) 0.043(2) Uani 1 1 d . . .
C7 C 0.6314(3) 0.4445(6) 0.4342(5) 0.046(2) Uani 1 1 d . . .
C8 C 0.6581(3) 0.4149(8) 0.5066(5) 0.054(2) Uani 1 1 d . . .
H8 H 0.6469 0.3637 0.5161 0.072 Uiso 1 1 calc R . .
C9 C 0.7033(3) 0.4671(7) 0.5653(5) 0.052(2) Uani 1 1 d . . .
H9 H 0.7219 0.4496 0.6138 0.069 Uiso 1 1 calc R . .
C10 C 0.7192(3) 0.5418(7) 0.5504(5) 0.051(2) Uani 1 1 d . . .
H10 H 0.7489 0.5737 0.5893 0.068 Uiso 1 1 calc R . .
C11 C 0.6923(3) 0.5721(7) 0.4788(4) 0.046(2) Uani 1 1 d . . .
C12 C 0.6498(3) 0.5166(6) 0.4224(4) 0.0394(18) Uani 1 1 d . . .
C13 C 0.4774(3) 0.6455(6) 0.1249(4) 0.0395(18) Uani 1 1 d . . .
C14 C 0.4532(3) 0.6238(7) 0.0527(5) 0.050(2) Uani 1 1 d . . .
H14 H 0.4613 0.5697 0.0421 0.066 Uiso 1 1 calc R . .
C15 C 0.4172(4) 0.6826(7) -0.0035(5) 0.059(3) Uani 1 1 d . . .
H15 H 0.4025 0.6698 -0.0516 0.078 Uiso 1 1 calc R . .
C16 C 0.4031(4) 0.7597(7) 0.0120(5) 0.056(2) Uani 1 1 d . . .
H16 H 0.3799 0.8005 -0.0252 0.074 Uiso 1 1 calc R . .
C17 C 0.4236(4) 0.7768(7) 0.0830(5) 0.056(2) Uani 1 1 d . . .
H17 H 0.4123 0.8274 0.0930 0.074 Uiso 1 1 calc R . .
C18 C 0.4598(3) 0.7209(7) 0.1381(5) 0.050(2) Uani 1 1 d . . .
H18 H 0.4731 0.7332 0.1857 0.066 Uiso 1 1 calc R . .
C19 C 0.5683(3) 0.5307(6) 0.1734(4) 0.043(2) Uani 1 1 d . . .
C20 C 0.5753(4) 0.5790(8) 0.1298(5) 0.057(2) Uani 1 1 d . . .
H20 H 0.5567 0.6325 0.1088 0.076 Uiso 1 1 calc R . .
C21 C 0.6086(4) 0.5497(9) 0.1172(5) 0.069(3) Uani 1 1 d . . .
H21 H 0.6133 0.5833 0.0884 0.092 Uiso 1 1 calc R . .
C22 C 0.6358(4) 0.4694(9) 0.1473(6) 0.066(3) Uani 1 1 d . . .
H22 H 0.6584 0.4482 0.1382 0.088 Uiso 1 1 calc R . .
C23 C 0.6290(4) 0.4208(9) 0.1911(6) 0.070(3) Uani 1 1 d . . .
H23 H 0.6478 0.3675 0.2124 0.093 Uiso 1 1 calc R . .
C24 C 0.5938(4) 0.4521(7) 0.2033(5) 0.051(2) Uani 1 1 d . . .
H24 H 0.5882 0.4191 0.2314 0.068 Uiso 1 1 calc R . .
C25 C 0.6071(4) 0.3008(6) 0.3378(5) 0.054(2) Uani 1 1 d . . .
C26 C 0.6613(4) 0.2782(9) 0.3886(7) 0.075(3) Uani 1 1 d . . .
H26 H 0.6823 0.3046 0.4349 0.099 Uiso 1 1 calc R . .
C27 C 0.6847(5) 0.2181(10) 0.3727(7) 0.089(4) Uani 1 1 d . . .
H27 H 0.7218 0.2074 0.4074 0.118 Uiso 1 1 calc R . .
C28 C 0.6565(6) 0.1748(10) 0.3095(8) 0.091(4) Uani 1 1 d . . .
H28 H 0.6728 0.1331 0.2998 0.120 Uiso 1 1 calc R . .
C29 C 0.6012(5) 0.1940(9) 0.2578(7) 0.082(4) Uani 1 1 d . . .
H29 H 0.5802 0.1644 0.2128 0.109 Uiso 1 1 calc R . .
C30 C 0.5771(5) 0.2571(9) 0.2728(7) 0.081(4) Uani 1 1 d . . .
H30 H 0.5403 0.2692 0.2378 0.108 Uiso 1 1 calc R . .
C31 C 0.5549(3) 0.3132(6) 0.3995(5) 0.047(2) Uani 1 1 d . . .
C32 C 0.5650(5) 0.2226(7) 0.4115(7) 0.074(3) Uani 1 1 d . . .
H32 H 0.5832 0.1938 0.3979 0.098 Uiso 1 1 calc R . .
C33 C 0.5482(8) 0.1753(10) 0.4432(9) 0.106(5) Uani 1 1 d . . .
H33 H 0.5538 0.1138 0.4490 0.141 Uiso 1 1 calc R . .
C34 C 0.5236(5) 0.2154(10) 0.4665(7) 0.084(4) Uani 1 1 d . . .
H34 H 0.5138 0.1831 0.4902 0.112 Uiso 1 1 calc R . .
C35 C 0.5134(5) 0.3054(8) 0.4538(6) 0.068(3) Uani 1 1 d . . .
H35 H 0.4960 0.3341 0.4687 0.090 Uiso 1 1 calc R . .
C36 C 0.5280(4) 0.3533(8) 0.4204(6) 0.063(3) Uani 1 1 d . . .
H36 H 0.5198 0.4139 0.4114 0.084 Uiso 1 1 calc R . .
O2 O 0.8123(7) 0.5451(8) 0.4555(11) 0.175(6) Uani 1 1 d DU . .
C37 C 0.7675(9) 0.5066(12) 0.3863(9) 0.190(8) Uani 1 1 d DU . .
H37a H 0.7756 0.5037 0.3530 0.253 Uiso 1 1 calc R . .
H37b H 0.7351 0.5421 0.3636 0.253 Uiso 1 1 calc R . .
C38 C 0.7598(9) 0.4147(11) 0.4033(10) 0.188(8) Uani 1 1 d DU . .
H38a H 0.7807 0.3710 0.4001 0.249 Uiso 1 1 calc R . .
H38b H 0.7219 0.3976 0.3699 0.249 Uiso 1 1 calc R . .
C39 C 0.7802(9) 0.4222(13) 0.4809(10) 0.176(8) Uani 1 1 d DU . .
H39a H 0.7938 0.3653 0.5062 0.234 Uiso 1 1 calc R . .
H39b H 0.7518 0.4428 0.4817 0.234 Uiso 1 1 calc R . .
C40 C 0.8251(7) 0.4902(13) 0.5148(9) 0.181(8) Uani 1 1 d DU . .
H40a H 0.8270 0.5264 0.5505 0.241 Uiso 1 1 calc R . .
H40b H 0.8597 0.4607 0.5393 0.241 Uiso 1 1 calc R . .
O3 O 0.7581(4) 0.7061(8) 0.3273(4) 0.129(4) Uani 1 1 d DU B .
C41 C 0.7059(6) 0.6778(10) 0.2603(7) 0.149(7) Uani 1 1 d DU B .
H41a H 0.6791 0.6761 0.2674 0.199 Uiso 1 1 calc R . .
H41b H 0.7086 0.6186 0.2460 0.199 Uiso 1 1 calc R . .
C42 C 0.6902(5) 0.7452(10) 0.2027(5) 0.114(5) Uani 1 1 d DU . .
H42a H 0.6714 0.7168 0.1552 0.151 Uiso 0.70 1 calc PR A 1
H42b H 0.6670 0.7910 0.1987 0.151 Uiso 0.70 1 calc PR A 1
H42a' H 0.6515 0.7572 0.1704 0.151 Uiso 0.30 1 calc PR A 2
H42b' H 0.7000 0.7249 0.1735 0.151 Uiso 0.30 1 calc PR A 2
C43 C 0.7427(6) 0.7838(14) 0.2290(8) 0.123(6) Uani 0.70 1 d PDU B 1
H43a H 0.7381 0.8441 0.2106 0.164 Uiso 0.70 1 calc PR B 1
H43b H 0.7595 0.7471 0.2145 0.164 Uiso 0.70 1 calc PR B 1
C43' C 0.7226(9) 0.8275(9) 0.2476(11) 0.122(11) Uani 0.30 1 d PDU B 2
H43a' H 0.7055 0.8598 0.2637 0.162 Uiso 0.30 1 calc PR B 2
H43b' H 0.7282 0.8675 0.2206 0.162 Uiso 0.30 1 calc PR B 2
C44 C 0.7757(5) 0.7831(10) 0.3121(7) 0.129(5) Uani 1 1 d DU . .
H44a H 0.8141 0.7793 0.3370 0.172 Uiso 0.70 1 calc PR B 1
H44b H 0.7690 0.8369 0.3282 0.172 Uiso 0.70 1 calc PR B 1
H44a' H 0.7976 0.7664 0.2985 0.172 Uiso 0.30 1 calc PR B 2
H44b' H 0.7965 0.8226 0.3543 0.172 Uiso 0.30 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P1 Pd1 P1 102.91(12) 2_655 .
P1 Pd1 P2 113.22(7) 2_655 2_655
P1 Pd1 P2 106.78(7) . 2_655
P1 Pd1 P2 106.78(7) 2_655 .
P1 Pd1 P2 113.22(7) . .
P2 Pd1 P2 113.54(12) 2_655 .
O3 K1 O2 80.7(5) . .
O3 K1 N1 130.1(3) . 7_666
O2 K1 N1 147.3(5) . 7_666
O3 K1 N1 115.4(3) . .
O2 K1 N1 91.3(3) . .
N1 K1 N1 84.7(2) 7_666 .
O3 K1 C16 84.8(3) . 8_566
O2 K1 C16 79.8(3) . 8_566
N1 K1 C16 91.1(2) 7_666 8_566
N1 K1 C16 156.6(3) . 8_566
O3 K1 C4 171.8(3) . 7_666
O2 K1 C4 101.1(5) . 7_666
N1 K1 C4 46.8(2) 7_666 7_666
N1 K1 C4 72.7(2) . 7_666
C16 K1 C4 87.7(3) 8_566 7_666
O3 K1 C5 149.6(3) . 7_666
O2 K1 C5 123.0(5) . 7_666
N1 K1 C5 24.4(2) 7_666 7_666
N1 K1 C5 85.2(2) . 7_666
C16 K1 C5 81.7(2) 8_566 7_666
C4 K1 C5 24.7(2) 7_666 7_666
O3 K1 C17 107.9(3) . 8_566
O2 K1 C17 79.1(4) . 8_566
N1 K1 C17 80.3(2) 7_666 8_566
N1 K1 C17 133.4(2) . 8_566
C16 K1 C17 23.7(2) 8_566 8_566
C4 K1 C17 65.0(2) 7_666 8_566
C5 K1 C17 64.1(2) 7_666 8_566
O3 K1 C40 102.4(4) . .
O2 K1 C40 22.1(4) . .
N1 K1 C40 127.0(3) 7_666 .
N1 K1 C40 78.3(4) . .
C16 K1 C40 86.1(4) 8_566 .
C4 K1 C40 80.2(3) 7_666 .
C5 K1 C40 103.7(3) 7_666 .
C17 K1 C40 76.4(3) 8_566 .
O3 K1 C11 110.9(3) . 7_666
O2 K1 C11 155.2(4) . 7_666
N1 K1 C11 21.1(2) 7_666 7_666
N1 K1 C11 102.4(2) . 7_666
C16 K1 C11 79.5(2) 8_566 7_666
C4 K1 C11 64.4(2) 7_666 7_666
C5 K1 C11 39.8(2) 7_666 7_666
C17 K1 C11 76.5(2) 8_566 7_666
C40 K1 C11 142.1(3) . 7_666
O3 K1 K1 136.3(3) . 7_666
O2 K1 K1 125.2(3) . 7_666
N1 K1 K1 43.15(15) 7_666 7_666
N1 K1 K1 41.60(16) . 7_666
C16 K1 K1 130.0(2) 8_566 7_666
C4 K1 K1 48.60(18) 7_666 7_666
C5 K1 K1 48.35(14) 7_666 7_666
C17 K1 K1 111.09(19) 8_566 7_666
C40 K1 K1 105.2(4) . 7_666
C11 K1 K1 61.65(15) 7_666 7_666
C1 P1 C19 95.1(4) . .
C1 P1 C13 99.9(4) . .
C19 P1 C13 102.4(4) . .
C1 P1 Pd1 118.2(3) . .
C19 P1 Pd1 121.4(3) . .
C13 P1 Pd1 115.8(2) . .
C31 P2 C25 99.7(4) . .
C31 P2 C7 99.0(4) . .
C25 P2 C7 99.8(4) . .
C31 P2 Pd1 117.8(3) . .
C25 P2 Pd1 118.9(3) . .
C7 P2 Pd1 117.9(3) . .
C6 O1 C12 115.0(6) . .
C11 N1 C5 114.5(6) . .
C11 N1 K1 112.9(5) . 7_666
C5 N1 K1 102.0(6) . 7_666
C11 N1 K1 136.9(6) . .
C5 N1 K1 88.9(5) . .
K1 N1 K1 95.3(2) 7_666 .
C6 C1 C2 117.1(8) . .
C6 C1 P1 115.9(7) . .
C2 C1 P1 126.5(6) . .
C3 C2 C1 119.6(9) . .
C2 C3 C4 121.4(9) . .
C3 C4 C5 120.0(8) . .
C3 C4 K1 143.8(7) . 7_666
C5 C4 K1 78.5(5) . 7_666
C6 C5 N1 122.9(8) . .
C6 C5 C4 116.3(8) . .
N1 C5 C4 120.8(7) . .
C6 C5 K1 145.6(6) . 7_666
N1 C5 K1 53.7(4) . 7_666
C4 C5 K1 76.8(5) . 7_666
C5 C6 O1 117.1(7) . .
C5 C6 C1 125.1(9) . .
O1 C6 C1 117.7(7) . .
C12 C7 C8 119.7(8) . .
C12 C7 P2 118.1(6) . .
C8 C7 P2 122.2(7) . .
C7 C8 C9 117.3(9) . .
C10 C9 C8 120.6(8) . .
C9 C10 C11 122.3(8) . .
N1 C11 C10 123.2(8) . .
N1 C11 C12 121.3(7) . .
C10 C11 C12 115.5(9) . .
N1 C11 K1 46.0(4) . 7_666
C10 C11 K1 88.7(6) . 7_666
C12 C11 K1 140.4(6) . 7_666
C7 C12 O1 118.4(7) . .
C7 C12 C11 124.3(8) . .
O1 C12 C11 117.3(7) . .
C18 C13 C14 118.6(8) . .
C18 C13 P1 119.7(6) . .
C14 C13 P1 121.6(7) . .
C15 C14 C13 120.0(9) . .
C16 C15 C14 119.6(10) . .
C15 C16 C17 119.9(10) . .
C18 C17 C16 120.6(10) . .
C17 C18 C13 120.9(9) . .
C24 C19 C20 120.8(9) . .
C24 C19 P1 114.6(7) . .
C20 C19 P1 124.3(7) . .
C21 C20 C19 121.2(11) . .
C20 C21 C22 119.7(11) . .
C21 C22 C23 119.5(10) . .
C22 C23 C24 120.1(11) . .
C19 C24 C23 118.7(10) . .
C30 C25 C26 117.3(10) . .
C30 C25 P2 117.3(7) . .
C26 C25 P2 125.3(8) . .
C27 C26 C25 121.8(12) . .
C28 C27 C26 122.1(12) . .
C27 C28 C29 117.5(13) . .
C28 C29 C30 120.8(12) . .
C25 C30 C29 120.4(10) . .
C36 C31 C32 118.3(10) . .
C36 C31 P2 116.8(8) . .
C32 C31 P2 124.8(8) . .
C33 C32 C31 120.1(13) . .
C34 C33 C32 121.7(14) . .
C33 C34 C35 117.7(12) . .
C36 C35 C34 121.7(11) . .
C35 C36 C31 120.4(11) . .
C40 O2 C37 109.6(5) . .
C40 O2 K1 114.9(12) . .
C37 O2 K1 106.7(12) . .
O2 C37 C38 106.2(6) . .
C37 C38 C39 103.9(7) . .
C38 C39 C40 103.0(7) . .
O2 C40 C39 106.5(6) . .
O2 C40 K1 43.0(9) . .
C39 C40 K1 116.1(12) . .
C44 O3 C41 109.1(5) . .
C44 O3 K1 113.1(8) . .
C41 O3 K1 125.3(8) . .
O3 C41 C42 106.3(5) . .
C43 C42 C41 104.2(6) . .
C43 C42 C43' 46.1(15) . .
C41 C42 C43' 103.0(7) . .
C42 C43 C44 102.0(6) . .
C42 C43' C44 100.1(7) . .
O3 C44 C43 105.6(6) . .
O3 C44 C43' 103.6(7) . .
C43 C44 C43' 45.3(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.397(2) 2_655
Pd1 P1 2.397(2) .
Pd1 P2 2.405(2) 2_655
Pd1 P2 2.405(2) .
K1 O3 2.577(9) .
K1 O2 2.610(13) .
K1 N1 2.722(8) 7_666
K1 N1 2.804(7) .
K1 C16 3.145(9) 8_566
K1 C4 3.284(9) 7_666
K1 C5 3.305(9) 7_666
K1 C17 3.431(9) 8_566
K1 C40 3.47(2) .
K1 C11 3.487(10) 7_666
K1 K1 4.083(4) 7_666
P1 C1 1.827(9) .
P1 C19 1.854(9) .
P1 C13 1.881(8) .
P2 C31 1.844(9) .
P2 C25 1.863(11) .
P2 C7 1.868(9) .
O1 C6 1.380(11) .
O1 C12 1.389(9) .
N1 C11 1.364(12) .
N1 C5 1.393(11) .
N1 K1 2.722(8) 7_666
C1 C6 1.388(11) .
C1 C2 1.397(14) .
C2 C3 1.387(13) .
C3 C4 1.396(13) .
C4 C5 1.411(13) .
C4 K1 3.284(9) 7_666
C5 C6 1.375(11) .
C5 K1 3.305(9) 7_666
C7 C12 1.339(12) .
C7 C8 1.409(12) .
C8 C9 1.438(13) .
C9 C10 1.362(14) .
C10 C11 1.397(12) .
C11 C12 1.416(12) .
C11 K1 3.487(10) 7_666
C13 C18 1.381(13) .
C13 C14 1.389(12) .
C14 C15 1.384(13) .
C15 C16 1.370(14) .
C16 C17 1.380(14) .
C17 C18 1.347(13) .
C19 C24 1.348(13) .
C19 C20 1.388(13) .
C20 C21 1.347(13) .
C21 C22 1.385(16) .
C22 C23 1.388(16) .
C23 C24 1.409(14) .
C25 C30 1.351(16) .
C25 C26 1.381(13) .
C26 C27 1.368(15) .
C27 C28 1.321(19) .
C28 C29 1.397(18) .
C29 C30 1.399(16) .
C31 C36 1.370(14) .
C31 C32 1.380(14) .
C32 C33 1.364(19) .
C33 C34 1.35(2) .
C34 C35 1.372(18) .
C35 C36 1.351(15) .
O2 C40 1.439(8) .
O2 C37 1.440(9) .
C37 C38 1.496(9) .
C38 C39 1.505(9) .
C39 C40 1.509(9) .
O3 C44 1.424(8) .
O3 C41 1.452(8) .
C41 C42 1.500(8) .
C42 C43 1.488(9) .
C42 C43' 1.522(10) .
C43 C44 1.526(9) .
C43' C44 1.533(10) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.406 808 255 ' '
2 0.000 0.500 0.523 808 255 ' '
