#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/24/7222440.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_7222440
loop_
_publ_author_name
'liu, qingxiang'
'Cai, Kang-Qing'
'Zhao, Zhi-Xiang'
_publ_section_title
;
 Synthesis, Structure and Catalysis of NHC-Pd(II) Complex Based on
 Tetradentate Mixed Ligand
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA11089K
_journal_year                    2015
_chemical_formula_sum            'C51 H43 F12 N6 O3 P2 Pd'
_chemical_formula_weight         1184.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-10 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                98.5530(10)
_cell_angle_beta                 95.0740(10)
_cell_angle_gamma                115.0750(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5269(10)
_cell_length_b                   14.4882(12)
_cell_length_c                   15.3304(12)
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.25
_cell_volume                     2456.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12770
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.9234
_exptl_absorpt_correction_T_min  0.9091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8625
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0557P)²+2.2840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                7556
_reflns_number_total             8625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra11089k2.cif
_cod_data_source_block           n130819a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222440
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.25419(2) 0.483123(17) 0.770828(14) 0.02912(9) Uani 1 1 d .
P1 P 0.86369(11) 0.28235(11) 0.07374(8) 0.0703(4) Uani 1 1 d .
P2 P 0.42442(9) 0.59131(7) 0.32361(6) 0.0428(2) Uani 1 1 d .
F1 F 0.7366(3) 0.2603(4) 0.0285(3) 0.1295(14) Uani 1 1 d .
F2 F 0.8574(4) 0.1835(3) 0.0106(3) 0.1438(17) Uani 1 1 d .
F3 F 0.9925(3) 0.3106(4) 0.1218(3) 0.1523(19) Uani 1 1 d .
F4 F 0.8655(3) 0.3772(3) 0.1406(3) 0.1176(12) Uani 1 1 d .
F5 F 0.9186(4) 0.3451(5) 0.0036(3) 0.184(2) Uani 1 1 d .
F6 F 0.8058(4) 0.2136(3) 0.1423(3) 0.1345(14) Uani 1 1 d .
F7 F 0.3086(3) 0.5078(2) 0.25763(18) 0.0875(9) Uani 1 1 d .
F8 F 0.5039(3) 0.5536(2) 0.26636(17) 0.0841(8) Uani 1 1 d .
F9 F 0.5411(2) 0.6726(2) 0.39117(17) 0.0783(8) Uani 1 1 d .
F10 F 0.3458(2) 0.6275(2) 0.38269(17) 0.0787(8) Uani 1 1 d .
F11 F 0.4344(3) 0.6733(2) 0.26425(17) 0.0861(9) Uani 1 1 d .
F12 F 0.4141(3) 0.5078(2) 0.38414(17) 0.0749(7) Uani 1 1 d .
O1 O 0.0152(2) 0.18006(17) 0.60263(16) 0.0444(6) Uani 1 1 d .
O2 O -0.1769(2) 0.21419(16) 0.67179(15) 0.0381(5) Uani 1 1 d .
N1 N 0.3645(2) 0.5420(2) 0.89676(17) 0.0347(6) Uani 1 1 d .
N2 N 0.1648(2) 0.3482(2) 0.89510(17) 0.0341(6) Uani 1 1 d .
N3 N 0.1778(2) 0.2546(2) 0.77588(17) 0.0335(6) Uani 1 1 d .
N4 N 0.0240(2) 0.39891(19) 0.63497(16) 0.0298(5) Uani 1 1 d .
N5 N 0.1890(2) 0.4432(2) 0.58025(16) 0.0313(6) Uani 1 1 d .
N6 N 0.3428(2) 0.6192(2) 0.72267(17) 0.0313(6) Uani 1 1 d .
C1 C 0.3152(3) 0.5221(3) 0.9708(2) 0.0374(7) Uani 1 1 d .
C2 C 0.4805(3) 0.6074(3) 0.9071(2) 0.0455(9) Uani 1 1 d .
H2 H 0.5169 0.6190 0.8554 0.055 Uiso 1 1 calc R
C3 C 0.5491(4) 0.6587(3) 0.9901(3) 0.0625(12) Uani 1 1 d .
H3 H 0.6309 0.7063 0.9952 0.075 Uiso 1 1 calc R
C4 C 0.4987(4) 0.6404(4) 1.0647(3) 0.0689(13) Uani 1 1 d .
H4 H 0.5446 0.6752 1.1226 0.083 Uiso 1 1 calc R
C5 C 0.3795(4) 0.5704(3) 1.0548(2) 0.0570(11) Uani 1 1 d .
H5 H 0.3426 0.5560 1.1059 0.068 Uiso 1 1 calc R
C6 C 0.1849(3) 0.4439(3) 0.9569(2) 0.0416(8) Uani 1 1 d .
H6A H 0.1623 0.4276 1.0150 0.050 Uiso 1 1 calc R
H6B H 0.1341 0.4739 0.9320 0.050 Uiso 1 1 calc R
C7 C 0.1868(3) 0.3492(2) 0.8106(2) 0.0317(7) Uani 1 1 d .
C8 C 0.1451(3) 0.2529(3) 0.9166(2) 0.0378(8) Uani 1 1 d .
C9 C 0.1535(3) 0.1930(3) 0.8404(2) 0.0381(8) Uani 1 1 d .
C10 C 0.1436(3) 0.0938(3) 0.8391(3) 0.0522(9) Uani 1 1 d .
H10 H 0.1488 0.0529 0.7867 0.063 Uiso 1 1 calc R
C11 C 0.1260(4) 0.0573(3) 0.9166(3) 0.0611(11) Uani 1 1 d .
H11 H 0.1199 -0.0101 0.9183 0.073 Uiso 1 1 calc R
C12 C 0.1169(4) 0.1164(3) 0.9922(3) 0.0579(11) Uani 1 1 d .
H12 H 0.1041 0.0880 1.0445 0.069 Uiso 1 1 calc R
C13 C 0.1255(3) 0.2150(3) 0.9951(2) 0.0474(9) Uani 1 1 d .
H13 H 0.1186 0.2547 1.0475 0.057 Uiso 1 1 calc R
C14 C 0.2024(3) 0.2212(3) 0.6880(2) 0.0383(8) Uani 1 1 d .
H14A H 0.2635 0.1955 0.6963 0.046 Uiso 1 1 calc R
H14B H 0.2360 0.2822 0.6595 0.046 Uiso 1 1 calc R
C15 C 0.0926(3) 0.1366(3) 0.6260(2) 0.0416(8) Uani 1 1 d .
H15A H 0.1158 0.1092 0.5716 0.050 Uiso 1 1 calc R
H15B H 0.0520 0.0785 0.6564 0.050 Uiso 1 1 calc R
C16 C -0.0729(3) 0.1238(2) 0.5279(2) 0.0363(7) Uani 1 1 d .
C17 C -0.1872(3) 0.0600(2) 0.5375(2) 0.0332(7) Uani 1 1 d .
C18 C -0.2778(3) 0.0156(2) 0.4600(2) 0.0363(7) Uani 1 1 d .
C19 C -0.3996(3) -0.0477(3) 0.4632(3) 0.0464(9) Uani 1 1 d .
H19 H -0.4225 -0.0618 0.5191 0.056 Uiso 1 1 calc R
C20 C -0.4849(4) -0.0889(3) 0.3877(3) 0.0589(11) Uani 1 1 d .
H20 H -0.5659 -0.1309 0.3918 0.071 Uiso 1 1 calc R
C21 C -0.4540(4) -0.0697(4) 0.3045(3) 0.0637(12) Uani 1 1 d .
H21 H -0.5136 -0.0997 0.2523 0.076 Uiso 1 1 calc R
C22 C -0.3389(4) -0.0083(3) 0.2983(3) 0.0566(10) Uani 1 1 d .
H22 H -0.3194 0.0058 0.2417 0.068 Uiso 1 1 calc R
C23 C -0.2468(3) 0.0357(2) 0.3747(2) 0.0405(8) Uani 1 1 d .
C24 C -0.1271(4) 0.0991(3) 0.3696(2) 0.0468(9) Uani 1 1 d .
H24 H -0.1056 0.1122 0.3132 0.056 Uiso 1 1 calc R
C25 C -0.0416(3) 0.1418(2) 0.4439(2) 0.0436(9) Uani 1 1 d .
H25 H 0.0392 0.1838 0.4393 0.052 Uiso 1 1 calc R
C26 C -0.2124(3) 0.0399(2) 0.6287(2) 0.0358(7) Uani 1 1 d .
C27 C -0.1998(3) 0.1206(2) 0.6952(2) 0.0374(7) Uani 1 1 d .
C28 C -0.2100(4) 0.1079(3) 0.7842(2) 0.0518(10) Uani 1 1 d .
H28 H -0.2024 0.1643 0.8289 0.062 Uiso 1 1 calc R
C29 C -0.2306(4) 0.0153(3) 0.8057(3) 0.0582(11) Uani 1 1 d .
H29 H -0.2350 0.0080 0.8660 0.070 Uiso 1 1 calc R
C30 C -0.2456(3) -0.0709(3) 0.7405(2) 0.0479(9) Uani 1 1 d .
C31 C -0.2685(4) -0.1686(3) 0.7620(3) 0.0648(12) Uani 1 1 d .
H31 H -0.2735 -0.1767 0.8221 0.078 Uiso 1 1 calc R
C32 C -0.2835(4) -0.2511(3) 0.6982(3) 0.0679(12) Uani 1 1 d .
H32 H -0.2968 -0.3155 0.7141 0.081 Uiso 1 1 calc R
C33 C -0.2793(4) -0.2411(3) 0.6097(3) 0.0582(11) Uani 1 1 d .
H33 H -0.2920 -0.2994 0.5651 0.070 Uiso 1 1 calc R
C34 C -0.2570(3) -0.1482(3) 0.5861(3) 0.0454(8) Uani 1 1 d .
H34 H -0.2539 -0.1430 0.5253 0.054 Uiso 1 1 calc R
C35 C -0.2384(3) -0.0595(2) 0.6503(2) 0.0382(7) Uani 1 1 d .
C36 C -0.1052(3) 0.3046(2) 0.7401(2) 0.0399(8) Uani 1 1 d .
H36A H -0.0380 0.2962 0.7709 0.048 Uiso 1 1 calc R
H36B H -0.1540 0.3137 0.7850 0.048 Uiso 1 1 calc R
C37 C -0.0577(3) 0.3982(2) 0.6986(2) 0.0369(7) Uani 1 1 d .
H37A H -0.1263 0.4040 0.6670 0.044 Uiso 1 1 calc R
H37B H -0.0152 0.4608 0.7471 0.044 Uiso 1 1 calc R
C38 C 0.1430(3) 0.4342(2) 0.65673(19) 0.0293(6) Uani 1 1 d .
C39 C 0.0984(3) 0.4107(2) 0.5073(2) 0.0317(7) Uani 1 1 d .
C40 C 0.1002(3) 0.4040(2) 0.4162(2) 0.0392(8) Uani 1 1 d .
H40 H 0.1726 0.4250 0.3926 0.047 Uiso 1 1 calc R
C41 C -0.0098(4) 0.3649(3) 0.3619(2) 0.0459(9) Uani 1 1 d .
H41 H -0.0133 0.3582 0.2990 0.055 Uiso 1 1 calc R
C42 C -0.1154(3) 0.3351(3) 0.3964(2) 0.0461(9) Uani 1 1 d .
H42 H -0.1888 0.3085 0.3562 0.055 Uiso 1 1 calc R
C43 C -0.1178(3) 0.3426(3) 0.4868(2) 0.0422(8) Uani 1 1 d .
H43 H -0.1904 0.3223 0.5100 0.051 Uiso 1 1 calc R
C44 C -0.0073(3) 0.3817(2) 0.5422(2) 0.0330(7) Uani 1 1 d .
C45 C 0.3184(3) 0.5017(3) 0.5823(2) 0.0360(7) Uani 1 1 d .
H45A H 0.3347 0.5052 0.5206 0.043 Uiso 1 1 calc R
H45B H 0.3608 0.4657 0.6087 0.043 Uiso 1 1 calc R
C46 C 0.3634(3) 0.6108(3) 0.6374(2) 0.0335(7) Uani 1 1 d .
C47 C 0.3773(3) 0.7142(2) 0.7724(2) 0.0370(7) Uani 1 1 d .
H47 H 0.3631 0.7201 0.8324 0.044 Uiso 1 1 calc R
C48 C 0.4323(3) 0.8032(3) 0.7406(2) 0.0482(9) Uani 1 1 d .
H48 H 0.4551 0.8695 0.7776 0.058 Uiso 1 1 calc R
C49 C 0.4539(4) 0.7950(3) 0.6541(3) 0.0548(10) Uani 1 1 d .
H49 H 0.4920 0.8557 0.6305 0.066 Uiso 1 1 calc R
C50 C 0.4195(3) 0.6977(3) 0.6020(2) 0.0466(9) Uani 1 1 d .
H50 H 0.4344 0.6908 0.5423 0.056 Uiso 1 1 calc R
O3 O 0.4229(4) 0.0943(3) 1.0017(3) 0.1071(13) Uani 1 1 d DU
H3A H 0.4053 0.1184 0.9591 0.161 Uiso 1 1 calc R
C51 C 0.4741(11) 0.0263(9) 0.9704(7) 0.205(5) Uani 1 1 d DU
H51A H 0.5390 0.0664 0.9391 0.246 Uiso 1 1 calc R
H51B H 0.4116 -0.0306 0.9239 0.246 Uiso 1 1 calc R
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'
F F 0.0171 0.0103 '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'
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
C38 Pd1 C7 96.06(12) . .
C38 Pd1 N6 84.97(11) . .
C7 Pd1 N6 172.34(11) . .
C38 Pd1 N1 175.06(11) . .
C7 Pd1 N1 85.21(11) . .
N6 Pd1 N1 94.40(10) . .
F5 P1 F1 90.0(3) . .
F5 P1 F3 89.4(3) . .
F1 P1 F3 176.9(3) . .
F5 P1 F6 177.4(3) . .
F1 P1 F6 89.4(2) . .
F3 P1 F6 91.3(3) . .
F5 P1 F2 87.9(3) . .
F1 P1 F2 91.3(2) . .
F3 P1 F2 91.8(2) . .
F6 P1 F2 89.6(3) . .
F5 P1 F4 95.4(3) . .
F1 P1 F4 88.1(2) . .
F3 P1 F4 88.8(2) . .
F6 P1 F4 87.1(2) . .
F2 P1 F4 176.7(3) . .
F11 P2 F7 89.89(17) . .
F11 P2 F9 91.74(17) . .
F7 P2 F9 178.31(18) . .
F11 P2 F10 90.82(16) . .
F7 P2 F10 90.82(17) . .
F9 P2 F10 89.62(15) . .
F11 P2 F8 90.60(16) . .
F7 P2 F8 89.64(17) . .
F9 P2 F8 89.88(16) . .
F10 P2 F8 178.51(16) . .
F11 P2 F12 179.94(18) . .
F7 P2 F12 90.09(16) . .
F9 P2 F12 88.29(16) . .
F10 P2 F12 89.13(15) . .
F8 P2 F12 89.46(16) . .
C16 O1 C15 116.0(2) . .
C27 O2 C36 115.4(3) . .
C2 N1 C1 118.3(3) . .
C2 N1 Pd1 121.9(2) . .
C1 N1 Pd1 119.4(2) . .
C7 N2 C8 110.5(3) . .
C7 N2 C6 121.3(3) . .
C8 N2 C6 127.1(3) . .
C7 N3 C9 109.8(3) . .
C7 N3 C14 127.0(3) . .
C9 N3 C14 122.9(3) . .
C38 N4 C44 109.4(2) . .
C38 N4 C37 125.4(3) . .
C44 N4 C37 124.1(3) . .
C38 N5 C39 110.3(2) . .
C38 N5 C45 121.1(2) . .
C39 N5 C45 127.3(3) . .
C47 N6 C46 118.6(3) . .
C47 N6 Pd1 122.5(2) . .
C46 N6 Pd1 118.9(2) . .
N1 C1 C5 121.8(3) . .
N1 C1 C6 117.0(3) . .
C5 C1 C6 121.2(3) . .
N1 C2 C3 122.2(3) . .
N1 C2 H2 118.9 . .
C3 C2 H2 118.9 . .
C4 C3 C2 119.4(4) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 118.8(4) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C1 C5 C4 119.4(4) . .
C1 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
N2 C6 C1 109.9(3) . .
N2 C6 H6A 109.7 . .
C1 C6 H6A 109.7 . .
N2 C6 H6B 109.7 . .
C1 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
N2 C7 N3 107.1(3) . .
N2 C7 Pd1 119.4(2) . .
N3 C7 Pd1 132.0(2) . .
C9 C8 N2 106.0(3) . .
C9 C8 C13 121.0(3) . .
N2 C8 C13 133.0(3) . .
C10 C9 C8 121.7(3) . .
C10 C9 N3 131.6(3) . .
C8 C9 N3 106.6(3) . .
C11 C10 C9 117.2(4) . .
C11 C10 H10 121.4 . .
C9 C10 H10 121.4 . .
C10 C11 C12 121.2(4) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C13 C12 C11 122.7(4) . .
C13 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
C12 C13 C8 116.2(4) . .
C12 C13 H13 121.9 . .
C8 C13 H13 121.9 . .
N3 C14 C15 113.2(3) . .
N3 C14 H14A 108.9 . .
C15 C14 H14A 108.9 . .
N3 C14 H14B 108.9 . .
C15 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
O1 C15 C14 108.1(3) . .
O1 C15 H15A 110.1 . .
C14 C15 H15A 110.1 . .
O1 C15 H15B 110.1 . .
C14 C15 H15B 110.1 . .
H15A C15 H15B 108.4 . .
C17 C16 O1 120.5(3) . .
C17 C16 C25 122.3(3) . .
O1 C16 C25 117.0(3) . .
C16 C17 C18 118.2(3) . .
C16 C17 C26 119.2(3) . .
C18 C17 C26 122.5(3) . .
C19 C18 C17 122.7(3) . .
C19 C18 C23 117.6(3) . .
C17 C18 C23 119.6(3) . .
C20 C19 C18 121.5(4) . .
C20 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C19 C20 C21 120.6(4) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C22 C21 C20 120.1(4) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 121.5(4) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C24 C23 C22 122.3(3) . .
C24 C23 C18 118.9(3) . .
C22 C23 C18 118.7(3) . .
C25 C24 C23 121.0(3) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C24 C25 C16 119.8(3) . .
C24 C25 H25 120.1 . .
C16 C25 H25 120.1 . .
C27 C26 C35 119.0(3) . .
C27 C26 C17 119.6(3) . .
C35 C26 C17 121.2(3) . .
O2 C27 C26 117.4(3) . .
O2 C27 C28 121.2(3) . .
C26 C27 C28 121.4(3) . .
C29 C28 C27 119.9(3) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C30 121.5(4) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C29 C30 C31 121.9(4) . .
C29 C30 C35 119.0(3) . .
C31 C30 C35 119.0(4) . .
C32 C31 C30 121.2(4) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C31 C32 C33 120.0(4) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 120.7(4) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 121.5(4) . .
C33 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
C34 C35 C30 117.5(3) . .
C34 C35 C26 123.3(3) . .
C30 C35 C26 119.2(3) . .
O2 C36 C37 109.2(3) . .
O2 C36 H36A 109.8 . .
C37 C36 H36A 109.8 . .
O2 C36 H36B 109.8 . .
C37 C36 H36B 109.8 . .
H36A C36 H36B 108.3 . .
N4 C37 C36 115.9(3) . .
N4 C37 H37A 108.3 . .
C36 C37 H37A 108.3 . .
N4 C37 H37B 108.3 . .
C36 C37 H37B 108.3 . .
H37A C37 H37B 107.4 . .
N4 C38 N5 107.6(3) . .
N4 C38 Pd1 133.9(2) . .
N5 C38 Pd1 118.3(2) . .
N5 C39 C40 131.9(3) . .
N5 C39 C44 105.8(3) . .
C40 C39 C44 122.2(3) . .
C41 C40 C39 115.8(3) . .
C41 C40 H40 122.1 . .
C39 C40 H40 122.1 . .
C40 C41 C42 122.1(3) . .
C40 C41 H41 118.9 . .
C42 C41 H41 118.9 . .
C43 C42 C41 122.4(3) . .
C43 C42 H42 118.8 . .
C41 C42 H42 118.8 . .
C42 C43 C44 116.1(3) . .
C42 C43 H43 122.0 . .
C44 C43 H43 122.0 . .
C39 C44 C43 121.4(3) . .
C39 C44 N4 106.8(3) . .
C43 C44 N4 131.8(3) . .
N5 C45 C46 109.8(2) . .
N5 C45 H45A 109.7 . .
C46 C45 H45A 109.7 . .
N5 C45 H45B 109.7 . .
C46 C45 H45B 109.7 . .
H45A C45 H45B 108.2 . .
N6 C46 C50 121.2(3) . .
N6 C46 C45 116.9(3) . .
C50 C46 C45 121.9(3) . .
N6 C47 C48 122.7(3) . .
N6 C47 H47 118.6 . .
C48 C47 H47 118.6 . .
C47 C48 C49 118.8(3) . .
C47 C48 H48 120.6 . .
C49 C48 H48 120.6 . .
C48 C49 C50 119.3(3) . .
C48 C49 H49 120.4 . .
C50 C49 H49 120.4 . .
C46 C50 C49 119.3(3) . .
C46 C50 H50 120.3 . .
C49 C50 H50 120.3 . .
C51 O3 H3A 109.5 . .
O3 C51 C51 125.0(10) . 2_657
O3 C51 H51A 106.1 . .
C51 C51 H51A 106.1 2_657 .
O3 C51 H51B 106.1 . .
C51 C51 H51B 106.1 2_657 .
H51A C51 H51B 106.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C38 1.966(3) .
Pd1 C7 1.976(3) .
Pd1 N6 2.095(3) .
Pd1 N1 2.098(3) .
P1 F5 1.533(4) .
P1 F1 1.557(3) .
P1 F3 1.566(4) .
P1 F6 1.568(4) .
P1 F2 1.572(3) .
P1 F4 1.578(3) .
P2 F11 1.572(3) .
P2 F7 1.575(3) .
P2 F9 1.584(3) .
P2 F10 1.587(2) .
P2 F8 1.592(2) .
P2 F12 1.602(3) .
O1 C16 1.389(4) .
O1 C15 1.409(4) .
O2 C27 1.372(4) .
O2 C36 1.432(4) .
N1 C2 1.335(4) .
N1 C1 1.350(4) .
N2 C7 1.349(4) .
N2 C8 1.391(4) .
N2 C6 1.468(4) .
N3 C7 1.348(4) .
N3 C9 1.398(4) .
N3 C14 1.467(4) .
N4 C38 1.345(4) .
N4 C44 1.397(4) .
N4 C37 1.472(4) .
N5 C38 1.351(4) .
N5 C39 1.388(4) .
N5 C45 1.471(4) .
N6 C47 1.337(4) .
N6 C46 1.353(4) .
C1 C5 1.366(5) .
C1 C6 1.515(5) .
C2 C3 1.376(5) .
C2 H2 0.9500 .
C3 C4 1.362(6) .
C3 H3 0.9500 .
C4 C5 1.383(6) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C8 C9 1.387(5) .
C8 C13 1.395(5) .
C9 C10 1.387(5) .
C10 C11 1.369(6) .
C10 H10 0.9500 .
C11 C12 1.379(6) .
C11 H11 0.9500 .
C12 C13 1.379(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.513(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.372(4) .
C16 C25 1.408(5) .
C17 C18 1.425(5) .
C17 C26 1.503(4) .
C18 C19 1.419(5) .
C18 C23 1.432(5) .
C19 C20 1.369(5) .
C19 H19 0.9500 .
C20 C21 1.398(6) .
C20 H20 0.9500 .
C21 C22 1.357(6) .
C21 H21 0.9500 .
C22 C23 1.423(5) .
C22 H22 0.9500 .
C23 C24 1.405(5) .
C24 C25 1.357(5) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.376(5) .
C26 C35 1.433(5) .
C27 C28 1.414(5) .
C28 C29 1.352(5) .
C28 H28 0.9500 .
C29 C30 1.410(6) .
C29 H29 0.9500 .
C30 C31 1.417(5) .
C30 C35 1.422(5) .
C31 C32 1.360(6) .
C31 H31 0.9500 .
C32 C33 1.388(6) .
C32 H32 0.9500 .
C33 C34 1.365(5) .
C33 H33 0.9500 .
C34 C35 1.415(5) .
C34 H34 0.9500 .
C36 C37 1.496(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C39 C40 1.389(4) .
C39 C44 1.392(4) .
C40 C41 1.381(5) .
C40 H40 0.9500 .
C41 C42 1.386(5) .
C41 H41 0.9500 .
C42 C43 1.378(5) .
C42 H42 0.9500 .
C43 C44 1.393(5) .
C43 H43 0.9500 .
C45 C46 1.514(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C50 1.377(5) .
C47 C48 1.366(5) .
C47 H47 0.9500 .
C48 C49 1.374(5) .
C48 H48 0.9500 .
C49 C50 1.378(5) .
C49 H49 0.9500 .
C50 H50 0.9500 .
O3 C51 1.437(5) .
O3 H3A 0.8400 .
C51 C51 1.531(18) 2_657
C51 H51A 0.9900 .
C51 H51B 0.9900 .
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
C38 Pd1 N1 C2 -116.8(12)
C7 Pd1 N1 C2 138.0(3)
N6 Pd1 N1 C2 -34.3(3)
C38 Pd1 N1 C1 56.3(13)
C7 Pd1 N1 C1 -48.8(3)
N6 Pd1 N1 C1 138.8(2)
C38 Pd1 N6 C47 132.6(3)
C7 Pd1 N6 C47 -129.3(8)
N1 Pd1 N6 C47 -42.5(3)
C38 Pd1 N6 C46 -45.9(2)
C7 Pd1 N6 C46 52.2(9)
N1 Pd1 N6 C46 139.1(2)
C2 N1 C1 C5 2.9(5)
Pd1 N1 C1 C5 -170.5(3)
C2 N1 C1 C6 -177.3(3)
Pd1 N1 C1 C6 9.3(4)
C1 N1 C2 C3 -3.4(6)
Pd1 N1 C2 C3 169.9(3)
N1 C2 C3 C4 1.9(7)
C2 C3 C4 C5 0.2(8)
N1 C1 C5 C4 -1.0(6)
C6 C1 C5 C4 179.2(4)
C3 C4 C5 C1 -0.6(7)
C7 N2 C6 C1 -60.5(4)
C8 N2 C6 C1 106.4(3)
N1 C1 C6 N2 50.6(4)
C5 C1 C6 N2 -129.7(4)
C8 N2 C7 N3 1.9(3)
C6 N2 C7 N3 170.7(3)
C8 N2 C7 Pd1 -166.0(2)
C6 N2 C7 Pd1 2.8(4)
C9 N3 C7 N2 -2.0(3)
C14 N3 C7 N2 -175.4(3)
C9 N3 C7 Pd1 163.8(2)
C14 N3 C7 Pd1 -9.7(5)
C38 Pd1 C7 N2 -133.3(2)
N6 Pd1 C7 N2 129.3(7)
N1 Pd1 C7 N2 41.9(2)
C38 Pd1 C7 N3 62.4(3)
N6 Pd1 C7 N3 -35.0(10)
N1 Pd1 C7 N3 -122.4(3)
C7 N2 C8 C9 -1.1(4)
C6 N2 C8 C9 -169.1(3)
C7 N2 C8 C13 176.0(4)
C6 N2 C8 C13 7.9(6)
N2 C8 C9 C10 177.2(3)
C13 C8 C9 C10 -0.3(5)
N2 C8 C9 N3 -0.1(4)
C13 C8 C9 N3 -177.6(3)
C7 N3 C9 C10 -175.6(4)
C14 N3 C9 C10 -1.9(6)
C7 N3 C9 C8 1.3(4)
C14 N3 C9 C8 175.1(3)
C8 C9 C10 C11 -0.5(6)
N3 C9 C10 C11 176.0(4)
C9 C10 C11 C12 0.9(6)
C10 C11 C12 C13 -0.4(7)
C11 C12 C13 C8 -0.4(6)
C9 C8 C13 C12 0.7(5)
N2 C8 C13 C12 -175.9(4)
C7 N3 C14 C15 -115.1(4)
C9 N3 C14 C15 72.3(4)
C16 O1 C15 C14 162.6(3)
N3 C14 C15 O1 68.6(4)
C15 O1 C16 C17 98.9(4)
C15 O1 C16 C25 -86.0(4)
O1 C16 C17 C18 171.3(3)
C25 C16 C17 C18 -3.5(5)
O1 C16 C17 C26 -8.5(5)
C25 C16 C17 C26 176.7(3)
C16 C17 C18 C19 -177.2(3)
C26 C17 C18 C19 2.6(5)
C16 C17 C18 C23 1.9(5)
C26 C17 C18 C23 -178.2(3)
C17 C18 C19 C20 179.6(3)
C23 C18 C19 C20 0.4(5)
C18 C19 C20 C21 0.1(6)
C19 C20 C21 C22 -1.2(7)
C20 C21 C22 C23 1.7(6)
C21 C22 C23 C24 179.7(4)
C21 C22 C23 C18 -1.2(6)
C19 C18 C23 C24 179.3(3)
C17 C18 C23 C24 0.1(5)
C19 C18 C23 C22 0.1(5)
C17 C18 C23 C22 -179.1(3)
C22 C23 C24 C25 178.5(3)
C18 C23 C24 C25 -0.6(5)
C23 C24 C25 C16 -0.8(5)
C17 C16 C25 C24 3.0(5)
O1 C16 C25 C24 -172.0(3)
C16 C17 C26 C27 65.3(4)
C18 C17 C26 C27 -114.5(4)
C16 C17 C26 C35 -108.7(4)
C18 C17 C26 C35 71.5(4)
C36 O2 C27 C26 -148.3(3)
C36 O2 C27 C28 31.6(4)
C35 C26 C27 O2 -179.0(3)
C17 C26 C27 O2 6.9(5)
C35 C26 C27 C28 1.0(5)
C17 C26 C27 C28 -173.1(3)
O2 C27 C28 C29 -178.8(4)
C26 C27 C28 C29 1.2(6)
C27 C28 C29 C30 -1.8(7)
C28 C29 C30 C31 -179.3(4)
C28 C29 C30 C35 0.2(6)
C29 C30 C31 C32 179.6(4)
C35 C30 C31 C32 0.1(7)
C30 C31 C32 C33 -1.5(7)
C31 C32 C33 C34 1.7(7)
C32 C33 C34 C35 -0.5(6)
C33 C34 C35 C30 -1.0(5)
C33 C34 C35 C26 178.7(3)
C29 C30 C35 C34 -178.4(4)
C31 C30 C35 C34 1.1(5)
C29 C30 C35 C26 2.0(5)
C31 C30 C35 C26 -178.5(4)
C27 C26 C35 C34 177.8(3)
C17 C26 C35 C34 -8.2(5)
C27 C26 C35 C30 -2.6(5)
C17 C26 C35 C30 171.5(3)
C27 O2 C36 C37 163.3(3)
C38 N4 C37 C36 -86.9(4)
C44 N4 C37 C36 106.0(3)
O2 C36 C37 N4 -63.7(4)
C44 N4 C38 N5 1.9(3)
C37 N4 C38 N5 -166.8(3)
C44 N4 C38 Pd1 175.7(2)
C37 N4 C38 Pd1 7.0(5)
C39 N5 C38 N4 -1.5(3)
C45 N5 C38 N4 166.0(3)
C39 N5 C38 Pd1 -176.4(2)
C45 N5 C38 Pd1 -9.0(4)
C7 Pd1 C38 N4 63.9(3)
N6 Pd1 C38 N4 -123.8(3)
N1 Pd1 C38 N4 -40.8(14)
C7 Pd1 C38 N5 -122.9(2)
N6 Pd1 C38 N5 49.5(2)
N1 Pd1 C38 N5 132.4(12)
C38 N5 C39 C40 -179.0(3)
C45 N5 C39 C40 14.5(5)
C38 N5 C39 C44 0.6(3)
C45 N5 C39 C44 -166.0(3)
N5 C39 C40 C41 178.4(3)
C44 C39 C40 C41 -1.1(5)
C39 C40 C41 C42 0.6(5)
C40 C41 C42 C43 0.2(5)
C41 C42 C43 C44 -0.3(5)
N5 C39 C44 C43 -178.6(3)
C40 C39 C44 C43 1.0(5)
N5 C39 C44 N4 0.6(3)
C40 C39 C44 N4 -179.8(3)
C42 C43 C44 C39 -0.3(5)
C42 C43 C44 N4 -179.2(3)
C38 N4 C44 C39 -1.6(3)
C37 N4 C44 C39 167.3(3)
C38 N4 C44 C43 177.5(3)
C37 N4 C44 C43 -13.6(5)
C38 N5 C45 C46 -54.4(4)
C39 N5 C45 C46 110.9(3)
C47 N6 C46 C50 0.5(5)
Pd1 N6 C46 C50 178.9(2)
C47 N6 C46 C45 -177.6(3)
Pd1 N6 C46 C45 0.8(4)
N5 C45 C46 N6 56.5(4)
N5 C45 C46 C50 -121.6(3)
C46 N6 C47 C48 0.2(5)
Pd1 N6 C47 C48 -178.2(3)
N6 C47 C48 C49 -0.5(6)
C47 C48 C49 C50 0.1(6)
N6 C46 C50 C49 -0.9(5)
C45 C46 C50 C49 177.1(3)
C48 C49 C50 C46 0.6(6)
