#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:57:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180162 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105803.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_7105803
loop_
_publ_author_name
'Manuel Alcarazo'
'Karin Radkowski'
'Richard Goddard'
'Alois Furstner'
_publ_section_title
;
 Metal complexes with carbene ligands stabilized by lateral enamines
;
_journal_name_full               Chem.Commun.
_journal_page_first              776
_journal_paper_doi               10.1039/c0cc03128c
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        dichloromethane/diethylether
_chemical_formula_moiety         'C51 H48 Cl N2 P2 Pd 1+, C H2 Cl2, B F4 1-'
_chemical_formula_sum            'C52 H50 B Cl3 F4 N2 P2 Pd'
_chemical_formula_weight         1064.44
_chemical_name_systematic
;
1,3-di-(dimethylamino-methylidenyl)-indan-2-ylidenyl-chloro-
bis-(triphenylphosphine)-palladium(ii) tetrafluoroborate
dichloromethane solute
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                RKI-RE-187-02
_audit_creation_date             2010-07-16
_cell_angle_alpha                90.00
_cell_angle_beta                 94.510(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6561(2)
_cell_length_b                   15.0722(1)
_cell_length_c                   20.3553(2)
_cell_measurement_reflns_used    370998
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.91
_cell_volume                     4788.41(8)
_computing_cell_refinement       'Denzo / Scalepack (Otwinowski 1997)'
_computing_data_collection       'Collect software (Nonius, 1998)'
_computing_data_reduction        'Denzo / Scalepack (Otwinowski 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.18
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD ω-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            129686
_diffrn_reflns_theta_full        33.20
_diffrn_reflns_theta_max         33.20
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker AXS (2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00375(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         16091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0322P)²+8.2652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                13526
_reflns_number_total             16091
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0CC03128C.TXT
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (100
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (101
time).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (70
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (50 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4788.39(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7105803
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.27165(13) 0.95677(14) 0.85824(12) 0.0153(4) Uani 1 1 d . . .
C2 C 0.26579(14) 1.04972(14) 0.84542(12) 0.0159(4) Uani 1 1 d . . .
C3 C 0.25764(14) 1.09492(15) 0.90876(12) 0.0174(4) Uani 1 1 d . . .
C4 C 0.25541(15) 1.18448(15) 0.92723(13) 0.0210(5) Uani 1 1 d . . .
H4 H 0.2562 1.2288 0.8955 0.025 Uiso 1 1 calc R . .
C5 C 0.25202(16) 1.20667(17) 0.99312(14) 0.0248(5) Uani 1 1 d . . .
H5 H 0.2460 1.2658 1.0050 0.030 Uiso 1 1 calc R . .
C6 C 0.25755(17) 1.14148(17) 1.04168(14) 0.0248(5) Uani 1 1 d . . .
H6 H 0.2576 1.1577 1.0858 0.030 Uiso 1 1 calc R . .
C7 C 0.26301(16) 1.05219(16) 1.02486(13) 0.0218(5) Uani 1 1 d . . .
H7 H 0.2691 1.0090 1.0575 0.026 Uiso 1 1 calc R . .
C8 C 0.25920(14) 1.02830(15) 0.95868(12) 0.0173(4) Uani 1 1 d . . .
C9 C 0.26455(14) 0.94151(14) 0.92619(12) 0.0154(4) Uani 1 1 d . . .
C10 C 0.27327(14) 1.07571(15) 0.77994(13) 0.0184(4) Uani 1 1 d . . .
H10 H 0.2958 1.0316 0.7544 0.022 Uiso 1 1 calc R . .
C11 C 0.20432(17) 1.22288(17) 0.77070(15) 0.0263(5) Uani 1 1 d . . .
H11A H 0.1751 1.2035 0.8079 0.040 Uiso 1 1 calc R . .
H11B H 0.1631 1.2417 0.7361 0.040 Uiso 1 1 calc R . .
H11C H 0.2415 1.2715 0.7836 0.040 Uiso 1 1 calc R . .
C12 C 0.27891(19) 1.15967(19) 0.67945(14) 0.0284(6) Uani 1 1 d . . .
H12A H 0.3153 1.1114 0.6687 0.043 Uiso 1 1 calc R . .
H12B H 0.3089 1.2147 0.6755 0.043 Uiso 1 1 calc R . .
H12C H 0.2282 1.1596 0.6497 0.043 Uiso 1 1 calc R . .
C13 C 0.26732(14) 0.85335(15) 0.94979(12) 0.0174(4) Uani 1 1 d . . .
H13 H 0.2921 0.8133 0.9221 0.021 Uiso 1 1 calc R . .
C14 C 0.18241(19) 0.85872(18) 1.04641(15) 0.0284(6) Uani 1 1 d . . .
H14A H 0.1634 0.9146 1.0279 0.043 Uiso 1 1 calc R . .
H14B H 0.2111 0.8683 1.0893 0.043 Uiso 1 1 calc R . .
H14C H 0.1339 0.8206 1.0502 0.043 Uiso 1 1 calc R . .
C15 C 0.2600(2) 0.72365(17) 1.01884(15) 0.0277(5) Uani 1 1 d . . .
H15A H 0.2087 0.6892 1.0104 0.042 Uiso 1 1 calc R . .
H15B H 0.2804 0.7180 1.0644 0.042 Uiso 1 1 calc R . .
H15C H 0.3030 0.7026 0.9916 0.042 Uiso 1 1 calc R . .
C21 C 0.06991(14) 0.97732(15) 0.81988(13) 0.0177(4) Uani 1 1 d . . .
C22 C 0.06493(15) 0.98840(16) 0.88748(13) 0.0206(5) Uani 1 1 d . . .
H22 H 0.0818 0.9426 0.9163 0.025 Uiso 1 1 calc R . .
C23 C 0.03475(16) 1.06779(17) 0.91214(14) 0.0250(5) Uani 1 1 d . . .
H23 H 0.0321 1.0750 0.9573 0.030 Uiso 1 1 calc R . .
C24 C 0.00867(17) 1.13595(17) 0.86949(16) 0.0274(6) Uani 1 1 d . . .
H24 H -0.0113 1.1889 0.8861 0.033 Uiso 1 1 calc R . .
C25 C 0.01227(17) 1.12520(16) 0.80213(15) 0.0257(5) Uani 1 1 d . . .
H25 H -0.0063 1.1706 0.7735 0.031 Uiso 1 1 calc R . .
C26 C 0.04366(15) 1.04641(15) 0.77720(13) 0.0203(5) Uani 1 1 d . . .
H26 H 0.0471 1.0399 0.7321 0.024 Uiso 1 1 calc R . .
C31 C 0.07060(14) 0.78709(15) 0.83462(12) 0.0170(4) Uani 1 1 d . . .
C32 C 0.11760(16) 0.70911(15) 0.84529(12) 0.0197(4) Uani 1 1 d . . .
H32 H 0.1717 0.7044 0.8298 0.024 Uiso 1 1 calc R . .
C33 C 0.08406(18) 0.63813(16) 0.87902(13) 0.0236(5) Uani 1 1 d . . .
H33 H 0.1157 0.5862 0.8856 0.028 Uiso 1 1 calc R . .
C34 C 0.00342(18) 0.64490(17) 0.90277(13) 0.0249(5) Uani 1 1 d . . .
H34 H -0.0195 0.5971 0.9243 0.030 Uiso 1 1 calc R . .
C35 C -0.04293(16) 0.72381(17) 0.89410(13) 0.0234(5) Uani 1 1 d . . .
H35 H -0.0961 0.7292 0.9112 0.028 Uiso 1 1 calc R . .
C36 C -0.00994(15) 0.79439(16) 0.86002(13) 0.0203(4) Uani 1 1 d . . .
H36 H -0.0413 0.8466 0.8541 0.024 Uiso 1 1 calc R . .
C41 C 0.06035(14) 0.87286(14) 0.70432(12) 0.0167(4) Uani 1 1 d . . .
C42 C -0.02908(14) 0.86245(15) 0.69636(13) 0.0187(4) Uani 1 1 d . . .
H42 H -0.0594 0.8502 0.7328 0.022 Uiso 1 1 calc R . .
C43 C -0.07241(15) 0.87042(16) 0.63440(13) 0.0214(5) Uani 1 1 d . . .
H43 H -0.1315 0.8629 0.6293 0.026 Uiso 1 1 calc R . .
C44 C -0.02713(16) 0.88975(17) 0.57974(13) 0.0228(5) Uani 1 1 d . . .
H44 H -0.0560 0.8954 0.5383 0.027 Uiso 1 1 calc R . .
C45 C 0.06109(16) 0.90058(18) 0.58747(13) 0.0231(5) Uani 1 1 d . . .
H45 H 0.0911 0.9137 0.5510 0.028 Uiso 1 1 calc R . .
C46 C 0.10518(15) 0.89203(16) 0.64943(12) 0.0197(4) Uani 1 1 d . . .
H46 H 0.1644 0.8991 0.6542 0.024 Uiso 1 1 calc R . .
C51 C 0.45850(14) 0.82741(15) 0.72173(12) 0.0176(4) Uani 1 1 d . . .
C52 C 0.42691(16) 0.87224(17) 0.66466(13) 0.0221(5) Uani 1 1 d . . .
H52 H 0.3797 0.9094 0.6658 0.027 Uiso 1 1 calc R . .
C53 C 0.46608(17) 0.86117(19) 0.60636(14) 0.0260(5) Uani 1 1 d . . .
H53 H 0.4457 0.8918 0.5687 0.031 Uiso 1 1 calc R . .
C54 C 0.53579(18) 0.8043(2) 0.60424(14) 0.0289(6) Uani 1 1 d . . .
H54 H 0.5627 0.7980 0.5654 0.035 Uiso 1 1 calc R . .
C55 C 0.56522(17) 0.7571(2) 0.65963(14) 0.0278(5) Uani 1 1 d . . .
H55 H 0.6105 0.7175 0.6575 0.033 Uiso 1 1 calc R . .
C56 C 0.52738(16) 0.76877(17) 0.71867(13) 0.0218(5) Uani 1 1 d . . .
H56 H 0.5479 0.7376 0.7561 0.026 Uiso 1 1 calc R . .
C61 C 0.44932(14) 0.76323(15) 0.85473(12) 0.0168(4) Uani 1 1 d . . .
C62 C 0.52928(15) 0.76562(17) 0.89098(13) 0.0206(4) Uani 1 1 d . . .
H62 H 0.5633 0.8162 0.8902 0.025 Uiso 1 1 calc R . .
C63 C 0.55779(16) 0.69240(17) 0.92814(13) 0.0227(5) Uani 1 1 d . . .
H63 H 0.6111 0.6941 0.9517 0.027 Uiso 1 1 calc R . .
C64 C 0.50730(17) 0.61691(17) 0.93035(13) 0.0232(5) Uani 1 1 d . . .
H64 H 0.5271 0.5680 0.9550 0.028 Uiso 1 1 calc R . .
C65 C 0.42718(17) 0.61443(17) 0.89573(14) 0.0244(5) Uani 1 1 d . . .
H65 H 0.3926 0.5645 0.8980 0.029 Uiso 1 1 calc R . .
C66 C 0.39863(16) 0.68720(16) 0.85742(13) 0.0205(5) Uani 1 1 d . . .
H66 H 0.3455 0.6850 0.8336 0.025 Uiso 1 1 calc R . .
C71 C 0.47831(14) 0.94929(15) 0.82870(12) 0.0183(4) Uani 1 1 d . . .
C72 C 0.47210(16) 0.98094(17) 0.89269(14) 0.0231(5) Uani 1 1 d . . .
H72 H 0.4356 0.9532 0.9201 0.028 Uiso 1 1 calc R . .
C73 C 0.52016(17) 1.05359(18) 0.91544(14) 0.0267(5) Uani 1 1 d . . .
H73 H 0.5156 1.0742 0.9581 0.032 Uiso 1 1 calc R . .
C74 C 0.57498(17) 1.09574(17) 0.87500(15) 0.0282(6) Uani 1 1 d . . .
H74 H 0.6068 1.1446 0.8904 0.034 Uiso 1 1 calc R . .
C75 C 0.58208(18) 1.06486(18) 0.81201(15) 0.0281(5) Uani 1 1 d . . .
H75 H 0.6192 1.0928 0.7851 0.034 Uiso 1 1 calc R . .
C76 C 0.53397(16) 0.99192(17) 0.78829(14) 0.0234(5) Uani 1 1 d . . .
H76 H 0.5389 0.9716 0.7456 0.028 Uiso 1 1 calc R . .
C99 C -0.1897(2) 1.02029(19) 0.74606(15) 0.0327(6) Uani 1 1 d . . .
H99A H -0.2044 1.0815 0.7546 0.039 Uiso 1 1 calc R . .
H99B H -0.1339 1.0197 0.7285 0.039 Uiso 1 1 calc R . .
B1 B -0.24971(19) 0.9717(2) 0.48195(17) 0.0259(6) Uani 1 1 d . . .
N1 N 0.25511(13) 1.14944(13) 0.74704(11) 0.0205(4) Uani 1 1 d . . .
N2 N 0.24134(13) 0.81730(13) 1.00373(11) 0.0199(4) Uani 1 1 d . . .
F1 F -0.19326(12) 0.90801(11) 0.45918(9) 0.0338(4) Uani 1 1 d . . .
F2 F -0.20344(12) 1.03048(12) 0.52272(10) 0.0372(4) Uani 1 1 d . . .
F3 F -0.31114(13) 0.92914(14) 0.51622(11) 0.0477(5) Uani 1 1 d . . .
F4 F -0.28848(16) 1.01694(15) 0.42788(11) 0.0538(6) Uani 1 1 d . . .
P1 P 0.11555(3) 0.87593(4) 0.78680(3) 0.01421(11) Uani 1 1 d . . .
P2 P 0.41434(4) 0.85330(4) 0.79917(3) 0.01480(11) Uani 1 1 d . . .
Cl1 Cl 0.25421(3) 0.74317(4) 0.71167(3) 0.01824(11) Uani 1 1 d . . .
Cl2 Cl -0.18435(5) 0.96032(5) 0.82046(4) 0.03430(16) Uani 1 1 d . . .
Cl3 Cl -0.26602(6) 0.97550(7) 0.68743(4) 0.0458(2) Uani 1 1 d . . .
Pd1 Pd 0.265761(10) 0.862828(10) 0.789316(9) 0.01344(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 C1 C2 109.2(2) . . y
C9 C1 Pd1 124.78(16) . . y
C2 C1 Pd1 124.82(18) . . y
C10 C2 C1 116.0(2) . . y
C10 C2 C3 136.2(2) . . y
C1 C2 C3 107.6(2) . . y
C4 C3 C8 119.0(2) . . y
C4 C3 C2 133.3(2) . . y
C8 C3 C2 107.47(19) . . y
C5 C4 C3 119.7(2) . . y
C5 C4 H4 120.2 . . n
C3 C4 H4 120.2 . . n
C4 C5 C6 120.8(2) . . y
C4 C5 H5 119.6 . . n
C6 C5 H5 119.6 . . n
C5 C6 C7 120.6(2) . . y
C5 C6 H6 119.7 . . n
C7 C6 H6 119.7 . . n
C8 C7 C6 119.3(2) . . y
C8 C7 H7 120.4 . . n
C6 C7 H7 120.4 . . n
C7 C8 C3 120.3(2) . . y
C7 C8 C9 131.7(2) . . y
C3 C8 C9 107.7(2) . . y
C13 C9 C1 118.9(2) . . y
C13 C9 C8 133.2(2) . . y
C1 C9 C8 107.85(19) . . y
N1 C10 C2 133.5(2) . . y
N1 C10 H10 113.3 . . n
C2 C10 H10 113.3 . . n
N1 C11 H11A 109.5 . . n
N1 C11 H11B 109.5 . . n
H11A C11 H11B 109.5 . . n
N1 C11 H11C 109.5 . . n
H11A C11 H11C 109.5 . . n
H11B C11 H11C 109.5 . . n
N1 C12 H12A 109.5 . . n
N1 C12 H12B 109.5 . . n
H12A C12 H12B 109.5 . . n
N1 C12 H12C 109.5 . . n
H12A C12 H12C 109.5 . . n
H12B C12 H12C 109.5 . . n
N2 C13 C9 131.9(2) . . y
N2 C13 H13 114.0 . . n
C9 C13 H13 114.0 . . n
N2 C14 H14A 109.5 . . n
N2 C14 H14B 109.5 . . n
H14A C14 H14B 109.5 . . n
N2 C14 H14C 109.5 . . n
H14A C14 H14C 109.5 . . n
H14B C14 H14C 109.5 . . n
N2 C15 H15A 109.5 . . n
N2 C15 H15B 109.5 . . n
H15A C15 H15B 109.5 . . n
N2 C15 H15C 109.5 . . n
H15A C15 H15C 109.5 . . n
H15B C15 H15C 109.5 . . n
C22 C21 C26 119.2(2) . . y
C22 C21 P1 120.99(18) . . y
C26 C21 P1 119.74(19) . . y
C21 C22 C23 120.3(2) . . y
C21 C22 H22 119.8 . . n
C23 C22 H22 119.8 . . n
C24 C23 C22 120.1(3) . . y
C24 C23 H23 119.9 . . n
C22 C23 H23 119.9 . . n
C23 C24 C25 120.0(2) . . y
C23 C24 H24 120.0 . . n
C25 C24 H24 120.0 . . n
C24 C25 C26 120.1(2) . . y
C24 C25 H25 119.9 . . n
C26 C25 H25 119.9 . . n
C25 C26 C21 120.2(2) . . y
C25 C26 H26 119.9 . . n
C21 C26 H26 119.9 . . n
C32 C31 C36 119.1(2) . . y
C32 C31 P1 118.66(18) . . y
C36 C31 P1 122.20(18) . . y
C31 C32 C33 120.5(2) . . y
C31 C32 H32 119.7 . . n
C33 C32 H32 119.7 . . n
C34 C33 C32 120.1(2) . . y
C34 C33 H33 119.9 . . n
C32 C33 H33 119.9 . . n
C33 C34 C35 119.7(2) . . y
C33 C34 H34 120.2 . . n
C35 C34 H34 120.2 . . n
C36 C35 C34 120.3(2) . . y
C36 C35 H35 119.9 . . n
C34 C35 H35 119.9 . . n
C35 C36 C31 120.2(2) . . y
C35 C36 H36 119.9 . . n
C31 C36 H36 119.9 . . n
C46 C41 C42 119.3(2) . . y
C46 C41 P1 119.93(17) . . y
C42 C41 P1 120.23(19) . . y
C43 C42 C41 120.4(2) . . y
C43 C42 H42 119.8 . . n
C41 C42 H42 119.8 . . n
C42 C43 C44 119.9(2) . . y
C42 C43 H43 120.0 . . n
C44 C43 H43 120.0 . . n
C45 C44 C43 119.8(2) . . y
C45 C44 H44 120.1 . . n
C43 C44 H44 120.1 . . n
C44 C45 C46 120.6(2) . . y
C44 C45 H45 119.7 . . n
C46 C45 H45 119.7 . . n
C41 C46 C45 119.9(2) . . y
C41 C46 H46 120.0 . . n
C45 C46 H46 120.0 . . n
C56 C51 C52 119.4(2) . . y
C56 C51 P2 121.50(19) . . y
C52 C51 P2 118.92(18) . . y
C53 C52 C51 120.0(2) . . y
C53 C52 H52 120.0 . . n
C51 C52 H52 120.0 . . n
C52 C53 C54 120.1(3) . . y
C52 C53 H53 120.0 . . n
C54 C53 H53 120.0 . . n
C55 C54 C53 120.3(3) . . y
C55 C54 H54 119.9 . . n
C53 C54 H54 119.9 . . n
C54 C55 C56 120.2(2) . . y
C54 C55 H55 119.9 . . n
C56 C55 H55 119.9 . . n
C55 C56 C51 120.0(2) . . y
C55 C56 H56 120.0 . . n
C51 C56 H56 120.0 . . n
C66 C61 C62 119.1(2) . . y
C66 C61 P2 119.41(18) . . y
C62 C61 P2 121.27(18) . . y
C63 C62 C61 120.0(2) . . y
C63 C62 H62 120.0 . . n
C61 C62 H62 120.0 . . n
C64 C63 C62 120.6(2) . . y
C64 C63 H63 119.7 . . n
C62 C63 H63 119.7 . . n
C63 C64 C65 119.9(2) . . y
C63 C64 H64 120.0 . . n
C65 C64 H64 120.0 . . n
C64 C65 C66 119.8(2) . . y
C64 C65 H65 120.1 . . n
C66 C65 H65 120.1 . . n
C61 C66 C65 120.5(2) . . y
C61 C66 H66 119.8 . . n
C65 C66 H66 119.8 . . n
C72 C71 C76 118.9(2) . . y
C72 C71 P2 119.91(18) . . y
C76 C71 P2 121.22(19) . . y
C73 C72 C71 120.3(2) . . y
C73 C72 H72 119.8 . . n
C71 C72 H72 119.8 . . n
C72 C73 C74 120.5(3) . . y
C72 C73 H73 119.8 . . n
C74 C73 H73 119.8 . . n
C75 C74 C73 119.8(2) . . y
C75 C74 H74 120.1 . . n
C73 C74 H74 120.1 . . n
C74 C75 C76 120.5(3) . . y
C74 C75 H75 119.8 . . n
C76 C75 H75 119.8 . . n
C75 C76 C71 120.1(3) . . y
C75 C76 H76 120.0 . . n
C71 C76 H76 120.0 . . n
Cl3 C99 Cl2 111.80(17) . . y
Cl3 C99 H99A 109.3 . . n
Cl2 C99 H99A 109.3 . . n
Cl3 C99 H99B 109.3 . . n
Cl2 C99 H99B 109.3 . . n
H99A C99 H99B 107.9 . . n
F2 B1 F3 110.2(3) . . y
F2 B1 F4 109.6(2) . . y
F3 B1 F4 110.3(3) . . y
F2 B1 F1 108.8(2) . . y
F3 B1 F1 109.2(2) . . y
F4 B1 F1 108.6(3) . . y
C10 N1 C12 120.5(2) . . y
C10 N1 C11 124.8(2) . . y
C12 N1 C11 114.5(2) . . y
C13 N2 C14 124.9(2) . . y
C13 N2 C15 120.1(2) . . y
C14 N2 C15 114.3(2) . . y
C41 P1 C31 107.24(11) . . y
C41 P1 C21 100.86(11) . . y
C31 P1 C21 103.71(11) . . y
C41 P1 Pd1 114.64(8) . . y
C31 P1 Pd1 110.62(8) . . y
C21 P1 Pd1 118.56(7) . . y
C51 P2 C61 105.22(11) . . y
C51 P2 C71 102.66(11) . . y
C61 P2 C71 104.74(11) . . y
C51 P2 Pd1 112.70(8) . . y
C61 P2 Pd1 110.45(8) . . y
C71 P2 Pd1 119.79(8) . . y
C1 Pd1 P2 89.58(6) . . y
C1 Pd1 P1 86.93(6) . . y
P2 Pd1 P1 176.10(2) . . y
C1 Pd1 Cl1 176.03(7) . . y
P2 Pd1 Cl1 91.92(2) . . y
P1 Pd1 Cl1 91.45(2) . . y
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 C9 1.415(3) . y
C1 C2 1.427(3) . y
C1 Pd1 1.990(2) . y
C2 C10 1.403(3) . y
C2 C3 1.472(3) . y
C3 C4 1.403(3) . y
C3 C8 1.427(3) . y
C4 C5 1.387(4) . y
C4 H4 0.9300 . n
C5 C6 1.392(4) . y
C5 H5 0.9300 . n
C6 C7 1.393(3) . y
C6 H6 0.9300 . n
C7 C8 1.391(4) . y
C7 H7 0.9300 . n
C8 C9 1.471(3) . y
C9 C13 1.412(3) . y
C10 N1 1.317(3) . y
C10 H10 0.9300 . n
C11 N1 1.466(3) . y
C11 H11A 0.9600 . n
C11 H11B 0.9600 . n
C11 H11C 0.9600 . n
C12 N1 1.462(4) . y
C12 H12A 0.9600 . n
C12 H12B 0.9600 . n
C12 H12C 0.9600 . n
C13 N2 1.318(3) . y
C13 H13 0.9300 . n
C14 N2 1.457(3) . y
C14 H14A 0.9600 . n
C14 H14B 0.9600 . n
C14 H14C 0.9600 . n
C15 N2 1.469(3) . y
C15 H15A 0.9600 . n
C15 H15B 0.9600 . n
C15 H15C 0.9600 . n
C21 C22 1.394(4) . y
C21 C26 1.397(3) . y
C21 P1 1.837(2) . y
C22 C23 1.395(3) . y
C22 H22 0.9300 . n
C23 C24 1.386(4) . y
C23 H23 0.9300 . n
C24 C25 1.386(4) . y
C24 H24 0.9300 . n
C25 C26 1.396(3) . y
C25 H25 0.9300 . n
C26 H26 0.9300 . n
C31 C32 1.395(3) . y
C31 C36 1.404(3) . y
C31 P1 1.829(2) . y
C32 C33 1.396(3) . y
C32 H32 0.9300 . n
C33 C34 1.391(4) . y
C33 H33 0.9300 . n
C34 C35 1.397(4) . y
C34 H34 0.9300 . n
C35 C36 1.391(3) . y
C35 H35 0.9300 . n
C36 H36 0.9300 . n
C41 C46 1.396(3) . y
C41 C42 1.405(3) . y
C41 P1 1.827(2) . y
C42 C43 1.390(4) . y
C42 H42 0.9300 . n
C43 C44 1.396(4) . y
C43 H43 0.9300 . n
C44 C45 1.387(4) . y
C44 H44 0.9300 . n
C45 C46 1.395(4) . y
C45 H45 0.9300 . n
C46 H46 0.9300 . n
C51 C56 1.399(3) . y
C51 C52 1.400(3) . y
C51 P2 1.813(2) . y
C52 C53 1.388(4) . y
C52 H52 0.9300 . n
C53 C54 1.391(4) . y
C53 H53 0.9300 . n
C54 C55 1.381(4) . y
C54 H54 0.9300 . n
C55 C56 1.392(4) . y
C55 H55 0.9300 . n
C56 H56 0.9300 . n
C61 C66 1.397(3) . y
C61 C62 1.403(3) . y
C61 P2 1.823(2) . y
C62 C63 1.391(3) . y
C62 H62 0.9300 . n
C63 C64 1.388(4) . y
C63 H63 0.9300 . n
C64 C65 1.390(4) . y
C64 H64 0.9300 . n
C65 C66 1.399(3) . y
C65 H65 0.9300 . n
C66 H66 0.9300 . n
C71 C72 1.398(4) . y
C71 C76 1.401(3) . y
C71 P2 1.834(2) . y
C72 C73 1.387(4) . y
C72 H72 0.9300 . n
C73 C74 1.389(4) . y
C73 H73 0.9300 . n
C74 C75 1.377(4) . y
C74 H74 0.9300 . n
C75 C76 1.397(4) . y
C75 H75 0.9300 . n
C76 H76 0.9300 . n
C99 Cl3 1.756(3) . y
C99 Cl2 1.760(3) . y
C99 H99A 0.9700 . n
C99 H99B 0.9700 . n
B1 F2 1.380(3) . y
B1 F3 1.388(4) . y
B1 F4 1.393(4) . y
B1 F1 1.407(4) . y
P1 Pd1 2.3565(6) . y
P2 Pd1 2.3235(6) . y
Cl1 Pd1 2.3955(6) . y
