#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:50:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178703 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/14/4081476.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_4081476
loop_
_publ_author_name
'Kinzhalov, Mikhail A.'
'Luzyanin, Konstantin V.'
'Boyarskiy, Vadim P.'
'Haukka, Matti'
'Kukushkin, Vadim Yu.'
_publ_section_title
;
 ADC-Based Palladium Catalysts for Aqueous Suzuki--Miyaura Cross-Coupling
 Exhibit Greater Activity than the Most Advantageous Catalytic Systems
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5212
_journal_paper_doi               10.1021/om4007592
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C39 H44 Cl N5 O3 P Pd, Cl'
_chemical_formula_sum            'C39 H44 Cl2 N5 O3 P Pd'
_chemical_formula_weight         839.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.382(5)
_cell_angle_beta                 92.886(5)
_cell_angle_gamma                112.918(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1340(9)
_cell_length_b                   13.8095(11)
_cell_length_c                   14.0057(19)
_cell_measurement_reflns_used    9513
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.45
_cell_measurement_theta_min      3.10
_cell_volume                     1905.7(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58521
_diffrn_reflns_theta_full        36.53
_diffrn_reflns_theta_max         36.53
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.8193
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_refine_diff_density_max         2.188
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         18258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0327
_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)+(0.0302P)²+1.8868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                15863
_reflns_number_total             18258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4007592_si_003.cif
_cod_data_source_block           38
_cod_database_code               4081476
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 0.520977(9) 0.785235(8) 0.707155(7) 0.01434(2) Uani 1 1 d .
Cl1 Cl 0.41922(3) 0.90721(3) 0.73452(2) 0.01969(5) Uani 1 1 d .
Cl3 Cl 0.75608(3) 0.49121(3) 0.58207(3) 0.02200(6) Uani 1 1 d .
P1 P 0.72863(3) 0.92792(3) 0.73908(2) 0.01452(5) Uani 1 1 d .
O1 O 0.74553(11) 0.75013(11) 0.46648(8) 0.0261(2) Uani 1 1 d .
O3 O 0.7669(2) 0.81687(15) 0.14046(12) 0.0506(4) Uani 1 1 d .
O4 O 0.6171(2) 0.85142(14) 0.07060(11) 0.0496(4) Uani 1 1 d .
N1 N 0.64787(11) 0.63918(10) 0.73405(8) 0.01693(18) Uani 1 1 d .
H1 H 0.679(2) 0.5947(17) 0.7109(15) 0.019(5) Uiso 1 1 d .
N2 N 0.59002(12) 0.63082(10) 0.57433(8) 0.01801(18) Uani 1 1 d .
H2 H 0.631(2) 0.595(2) 0.5566(18) 0.030(6) Uiso 1 1 d .
N3 N 0.54070(12) 0.66773(10) 0.50386(8) 0.01858(19) Uani 1 1 d .
H3 H 0.460(2) 0.632(2) 0.4825(17) 0.030(6) Uiso 1 1 d .
N4 N 0.23351(13) 0.59918(11) 0.67292(10) 0.0247(2) Uani 1 1 d .
N5 N 0.6624(2) 0.82746(13) 0.13801(11) 0.0369(4) Uani 1 1 d .
C1 C 0.59699(12) 0.67522(10) 0.67148(9) 0.01610(19) Uani 1 1 d .
C2 C 0.65765(13) 0.67527(11) 0.84277(9) 0.0181(2) Uani 1 1 d .
H2A H 0.6606 0.7507 0.8614 0.022 Uiso 1 1 calc R
C3 C 0.53768(15) 0.59981(13) 0.87801(11) 0.0231(2) Uani 1 1 d .
H3A H 0.5384 0.6328 0.9489 0.028 Uiso 1 1 calc R
H3B H 0.4561 0.5925 0.8395 0.028 Uiso 1 1 calc R
C4 C 0.5366(2) 0.48697(14) 0.86569(13) 0.0331(4) Uani 1 1 d .
H4A H 0.4595 0.4416 0.8917 0.040 Uiso 1 1 calc R
H4B H 0.5275 0.4511 0.7942 0.040 Uiso 1 1 calc R
C5 C 0.6624(2) 0.49405(16) 0.92054(14) 0.0360(4) Uani 1 1 d .
H5A H 0.6686 0.5250 0.9927 0.043 Uiso 1 1 calc R
H5B H 0.6603 0.4199 0.9097 0.043 Uiso 1 1 calc R
C6 C 0.7816(2) 0.56551(18) 0.88351(13) 0.0332(4) Uani 1 1 d .
H6A H 0.7794 0.5303 0.8129 0.040 Uiso 1 1 calc R
H6B H 0.8629 0.5724 0.9221 0.040 Uiso 1 1 calc R
C7 C 0.78545(15) 0.67899(14) 0.89324(11) 0.0256(3) Uani 1 1 d .
H7A H 0.8605 0.7208 0.8632 0.031 Uiso 1 1 calc R
H7B H 0.8007 0.7180 0.9646 0.031 Uiso 1 1 calc R
C8 C 0.62704(14) 0.72450(12) 0.45036(9) 0.0192(2) Uani 1 1 d .
C9 C 0.56535(15) 0.75364(12) 0.37023(10) 0.0206(2) Uani 1 1 d .
C10 C 0.64002(17) 0.78033(12) 0.29600(10) 0.0234(2) Uani 1 1 d .
H10 H 0.7251 0.7797 0.2973 0.028 Uiso 1 1 calc R
C11 C 0.58694(19) 0.80788(13) 0.22003(11) 0.0276(3) Uani 1 1 d .
C12 C 0.4662(2) 0.81403(14) 0.21717(12) 0.0315(3) Uani 1 1 d .
H12 H 0.4337 0.8350 0.1650 0.038 Uiso 1 1 calc R
C13 C 0.39363(19) 0.78888(15) 0.29242(13) 0.0310(3) Uani 1 1 d .
H13 H 0.3104 0.7930 0.2922 0.037 Uiso 1 1 calc R
C14 C 0.44178(16) 0.75763(13) 0.36835(11) 0.0251(3) Uani 1 1 d .
H14 H 0.3906 0.7390 0.4189 0.030 Uiso 1 1 calc R
C15 C 0.33930(14) 0.66248(12) 0.68410(10) 0.0204(2) Uani 1 1 d .
C16 C 0.09538(14) 0.52350(13) 0.65955(12) 0.0250(3) Uani 1 1 d .
H16 H 0.0437 0.5377 0.6081 0.030 Uiso 1 1 calc R
C17 C 0.04376(15) 0.54415(14) 0.75800(13) 0.0272(3) Uani 1 1 d .
H17A H 0.0645 0.6230 0.7827 0.033 Uiso 1 1 calc R
H17B H -0.0535 0.5035 0.7465 0.033 Uiso 1 1 calc R
C18 C 0.10354(17) 0.50914(14) 0.83694(12) 0.0287(3) Uani 1 1 d .
H18A H 0.1994 0.5559 0.8548 0.034 Uiso 1 1 calc R
H18B H 0.0625 0.5190 0.8975 0.034 Uiso 1 1 calc R
C19 C 0.0819(2) 0.39038(15) 0.79956(14) 0.0333(3) Uani 1 1 d .
H19A H -0.0138 0.3430 0.7871 0.040 Uiso 1 1 calc R
H19B H 0.1246 0.3703 0.8509 0.040 Uiso 1 1 calc R
C20 C 0.13946(19) 0.37180(14) 0.70406(14) 0.0323(3) Uani 1 1 d .
H20A H 0.2365 0.4140 0.7183 0.039 Uiso 1 1 calc R
H20B H 0.1210 0.2934 0.6795 0.039 Uiso 1 1 calc R
C21 C 0.08213(17) 0.40619(14) 0.62399(13) 0.0298(3) Uani 1 1 d .
H21A H -0.0124 0.3564 0.6025 0.036 Uiso 1 1 calc R
H21B H 0.1280 0.3991 0.5657 0.036 Uiso 1 1 calc R
C22 C 0.74066(12) 1.03646(11) 0.84629(9) 0.01676(19) Uani 1 1 d .
C23 C 0.66532(13) 1.01006(12) 0.92050(10) 0.0187(2) Uani 1 1 d .
H23 H 0.6092 0.9360 0.9147 0.022 Uiso 1 1 calc R
C24 C 0.67185(15) 1.09154(13) 1.00293(10) 0.0233(2) Uani 1 1 d .
H24 H 0.6202 1.0732 1.0533 0.028 Uiso 1 1 calc R
C25 C 0.75404(18) 1.19982(14) 1.01155(11) 0.0277(3) Uani 1 1 d .
H25 H 0.7570 1.2558 1.0671 0.033 Uiso 1 1 calc R
C26 C 0.83211(19) 1.22651(13) 0.93902(12) 0.0292(3) Uani 1 1 d .
H26 H 0.8899 1.3004 0.9459 0.035 Uiso 1 1 calc R
C27 C 0.82544(16) 1.14487(12) 0.85644(11) 0.0243(3) Uani 1 1 d .
H27 H 0.8788 1.1631 0.8069 0.029 Uiso 1 1 calc R
C28 C 0.87254(12) 0.90112(11) 0.76519(10) 0.0175(2) Uani 1 1 d .
C29 C 0.95990(14) 0.95488(13) 0.85434(11) 0.0222(2) Uani 1 1 d .
H29 H 0.9432 1.0051 0.9049 0.027 Uiso 1 1 calc R
C30 C 1.07178(15) 0.93481(15) 0.86919(12) 0.0270(3) Uani 1 1 d .
H30 H 1.1316 0.9719 0.9298 0.032 Uiso 1 1 calc R
C31 C 1.09639(14) 0.86099(15) 0.79610(12) 0.0257(3) Uani 1 1 d .
H31 H 1.1729 0.8477 0.8065 0.031 Uiso 1 1 calc R
C32 C 1.00854(14) 0.80646(13) 0.70745(11) 0.0229(2) Uani 1 1 d .
H32 H 1.0245 0.7550 0.6578 0.027 Uiso 1 1 calc R
C33 C 0.89799(13) 0.82689(12) 0.69132(10) 0.0195(2) Uani 1 1 d .
H33 H 0.8393 0.7906 0.6301 0.023 Uiso 1 1 calc R
C34 C 0.76342(12) 0.98821(11) 0.63599(9) 0.0167(2) Uani 1 1 d .
C35 C 0.89300(14) 1.04317(13) 0.62027(11) 0.0225(2) Uani 1 1 d .
H35 H 0.9652 1.0497 0.6643 0.027 Uiso 1 1 calc R
C36 C 0.91598(16) 1.08829(14) 0.54009(12) 0.0267(3) Uani 1 1 d .
H36 H 1.0038 1.1254 0.5292 0.032 Uiso 1 1 calc R
C37 C 0.80980(17) 1.07879(14) 0.47599(12) 0.0268(3) Uani 1 1 d .
H37 H 0.8254 1.1102 0.4218 0.032 Uiso 1 1 calc R
C38 C 0.68174(16) 1.02385(13) 0.49088(11) 0.0242(3) Uani 1 1 d .
H38 H 0.6097 1.0170 0.4465 0.029 Uiso 1 1 calc R
C39 C 0.65820(13) 0.97869(12) 0.57054(10) 0.0196(2) Uani 1 1 d .
H39 H 0.5701 0.9411 0.5805 0.024 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'
Cl Cl 0.1484 0.1585 '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_publ_flag
C1 Pd1 C15 89.43(6) yes
C1 Pd1 P1 91.46(4) ?
C15 Pd1 P1 178.09(4) ?
C1 Pd1 Cl1 174.66(4) ?
C15 Pd1 Cl1 87.72(4) ?
P1 Pd1 Cl1 91.522(14) yes
C34 P1 C22 106.68(6) ?
C34 P1 C28 103.40(6) ?
C22 P1 C28 104.54(6) ?
C34 P1 Pd1 112.01(4) ?
C22 P1 Pd1 110.36(4) ?
C28 P1 Pd1 118.90(5) ?
C1 N1 C2 124.33(11) ?
C1 N1 H1 117.6(14) ?
C2 N1 H1 118.0(14) ?
C1 N2 N3 120.14(11) ?
C1 N2 H2 120.0(17) ?
N3 N2 H2 117.8(17) ?
C8 N3 N2 117.77(11) ?
C8 N3 H3 122.9(16) ?
N2 N3 H3 114.3(16) ?
C15 N4 C16 176.51(16) ?
O4 N5 O3 123.51(18) ?
O4 N5 C11 118.4(2) ?
O3 N5 C11 118.06(15) ?
N1 C1 N2 117.19(12) ?
N1 C1 Pd1 125.84(9) ?
N2 C1 Pd1 116.90(9) ?
N1 C2 C3 110.83(11) ?
N1 C2 C7 109.82(11) ?
C3 C2 C7 110.60(11) ?
N1 C2 H2A 108.5 ?
C3 C2 H2A 108.5 ?
C7 C2 H2A 108.5 ?
C4 C3 C2 111.83(13) ?
C4 C3 H3A 109.3 ?
C2 C3 H3A 109.3 ?
C4 C3 H3B 109.2 ?
C2 C3 H3B 109.3 ?
H3A C3 H3B 107.9 ?
C5 C4 C3 111.32(15) ?
C5 C4 H4A 109.4 ?
C3 C4 H4A 109.4 ?
C5 C4 H4B 109.4 ?
C3 C4 H4B 109.4 ?
H4A C4 H4B 108.0 ?
C6 C5 C4 110.08(14) ?
C6 C5 H5A 109.6 ?
C4 C5 H5A 109.6 ?
C6 C5 H5B 109.6 ?
C4 C5 H5B 109.6 ?
H5A C5 H5B 108.2 ?
C5 C6 C7 111.77(14) ?
C5 C6 H6A 109.3 ?
C7 C6 H6A 109.3 ?
C5 C6 H6B 109.3 ?
C7 C6 H6B 109.3 ?
H6A C6 H6B 107.9 ?
C6 C7 C2 112.66(14) ?
C6 C7 H7A 109.1 ?
C2 C7 H7A 109.1 ?
C6 C7 H7B 109.1 ?
C2 C7 H7B 109.1 ?
H7A C7 H7B 107.8 ?
O1 C8 N3 122.82(12) ?
O1 C8 C9 122.33(13) ?
N3 C8 C9 114.85(12) ?
C10 C9 C14 120.01(13) ?
C10 C9 C8 116.12(13) ?
C14 C9 C8 123.85(13) ?
C11 C10 C9 118.23(16) ?
C11 C10 H10 120.9 ?
C9 C10 H10 120.9 ?
C12 C11 C10 122.91(15) ?
C12 C11 N5 119.48(15) ?
C10 C11 N5 117.58(17) ?
C11 C12 C13 118.29(15) ?
C11 C12 H12 120.9 ?
C13 C12 H12 120.9 ?
C12 C13 C14 120.49(17) ?
C12 C13 H13 119.8 ?
C14 C13 H13 119.8 ?
C13 C14 C9 120.02(15) ?
C13 C14 H14 120.0 ?
C9 C14 H14 120.0 ?
N4 C15 Pd1 174.91(14) ?
N4 C16 C21 109.79(13) ?
N4 C16 C17 108.64(13) ?
C21 C16 C17 111.75(13) ?
N4 C16 H16 108.9 ?
C21 C16 H16 108.9 ?
C17 C16 H16 108.9 ?
C18 C17 C16 112.42(13) ?
C18 C17 H17A 109.1 ?
C16 C17 H17A 109.1 ?
C18 C17 H17B 109.1 ?
C16 C17 H17B 109.1 ?
H17A C17 H17B 107.9 ?
C19 C18 C17 110.91(15) ?
C19 C18 H18A 109.5 ?
C17 C18 H18A 109.5 ?
C19 C18 H18B 109.5 ?
C17 C18 H18B 109.5 ?
H18A C18 H18B 108.0 ?
C18 C19 C20 110.61(14) ?
C18 C19 H19A 109.5 ?
C20 C19 H19A 109.5 ?
C18 C19 H19B 109.5 ?
C20 C19 H19B 109.5 ?
H19A C19 H19B 108.1 ?
C21 C20 C19 111.86(15) ?
C21 C20 H20A 109.2 ?
C19 C20 H20A 109.2 ?
C21 C20 H20B 109.2 ?
C19 C20 H20B 109.2 ?
H20A C20 H20B 107.9 ?
C20 C21 C16 112.41(14) ?
C20 C21 H21A 109.1 ?
C16 C21 H21A 109.1 ?
C20 C21 H21B 109.1 ?
C16 C21 H21B 109.1 ?
H21A C21 H21B 107.9 ?
C27 C22 C23 119.59(12) ?
C27 C22 P1 121.25(10) ?
C23 C22 P1 119.14(10) ?
C24 C23 C22 120.34(13) ?
C24 C23 H23 119.8 ?
C22 C23 H23 119.8 ?
C25 C24 C23 119.86(14) ?
C25 C24 H24 120.1 ?
C23 C24 H24 120.1 ?
C24 C25 C26 120.11(14) ?
C24 C25 H25 119.9 ?
C26 C25 H25 119.9 ?
C25 C26 C27 119.98(15) ?
C25 C26 H26 120.0 ?
C27 C26 H26 120.0 ?
C26 C27 C22 120.07(14) ?
C26 C27 H27 120.0 ?
C22 C27 H27 120.0 ?
C29 C28 C33 119.56(12) ?
C29 C28 P1 122.01(11) ?
C33 C28 P1 118.39(10) ?
C30 C29 C28 119.84(14) ?
C30 C29 H29 120.1 ?
C28 C29 H29 120.1 ?
C31 C30 C29 120.45(14) ?
C31 C30 H30 119.8 ?
C29 C30 H30 119.8 ?
C30 C31 C32 119.75(13) ?
C30 C31 H31 120.1 ?
C32 C31 H31 120.1 ?
C33 C32 C31 120.29(14) ?
C33 C32 H32 119.9 ?
C31 C32 H32 119.9 ?
C32 C33 C28 120.09(13) ?
C32 C33 H33 120.0 ?
C28 C33 H33 120.0 ?
C39 C34 C35 119.43(12) ?
C39 C34 P1 118.97(9) ?
C35 C34 P1 121.60(10) ?
C36 C35 C34 120.01(14) ?
C36 C35 H35 120.0 ?
C34 C35 H35 120.0 ?
C37 C36 C35 119.78(14) ?
C37 C36 H36 120.1 ?
C35 C36 H36 120.1 ?
C38 C37 C36 120.34(13) ?
C38 C37 H37 119.8 ?
C36 C37 H37 119.8 ?
C37 C38 C39 120.16(14) ?
C37 C38 H38 119.9 ?
C39 C38 H38 119.9 ?
C38 C39 C34 120.28(13) ?
C38 C39 H39 119.9 ?
C34 C39 H39 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C1 1.9916(13) yes
Pd1 C15 2.0198(14) yes
Pd1 P1 2.3169(4) yes
Pd1 Cl1 2.3450(4) yes
P1 C34 1.8138(13) ?
P1 C22 1.8168(13) ?
P1 C28 1.8176(13) ?
O1 C8 1.2191(18) ?
O3 N5 1.228(3) ?
O4 N5 1.218(2) ?
N1 C1 1.3069(17) ?
N1 C2 1.4727(17) ?
N1 H1 0.83(2) ?
N2 C1 1.3415(16) ?
N2 N3 1.3898(16) ?
N2 H2 0.80(2) ?
N3 C8 1.3629(18) ?
N3 H3 0.84(2) ?
N4 C15 1.1368(18) ?
N4 C16 1.4564(19) ?
N5 C11 1.471(2) ?
C2 C3 1.5277(19) ?
C2 C7 1.534(2) ?
C2 H2A 1.0000 ?
C3 C4 1.523(2) ?
C3 H3A 0.9900 ?
C3 H3B 0.9900 ?
C4 C5 1.521(3) ?
C4 H4A 0.9900 ?
C4 H4B 0.9900 ?
C5 C6 1.513(3) ?
C5 H5A 0.9900 ?
C5 H5B 0.9900 ?
C6 C7 1.525(3) ?
C6 H6A 0.9900 ?
C6 H6B 0.9900 ?
C7 H7A 0.9900 ?
C7 H7B 0.9900 ?
C8 C9 1.4966(19) ?
C9 C10 1.391(2) ?
C9 C14 1.397(2) ?
C10 C11 1.388(2) ?
C10 H10 0.9500 ?
C11 C12 1.378(3) ?
C12 C13 1.386(3) ?
C12 H12 0.9500 ?
C13 C14 1.393(2) ?
C13 H13 0.9500 ?
C14 H14 0.9500 ?
C16 C21 1.526(2) ?
C16 C17 1.529(2) ?
C16 H16 1.0000 ?
C17 C18 1.524(2) ?
C17 H17A 0.9900 ?
C17 H17B 0.9900 ?
C18 C19 1.518(3) ?
C18 H18A 0.9900 ?
C18 H18B 0.9900 ?
C19 C20 1.523(3) ?
C19 H19A 0.9900 ?
C19 H19B 0.9900 ?
C20 C21 1.517(3) ?
C20 H20A 0.9900 ?
C20 H20B 0.9900 ?
C21 H21A 0.9900 ?
C21 H21B 0.9900 ?
C22 C27 1.393(2) ?
C22 C23 1.3935(18) ?
C23 C24 1.390(2) ?
C23 H23 0.9500 ?
C24 C25 1.388(2) ?
C24 H24 0.9500 ?
C25 C26 1.391(2) ?
C25 H25 0.9500 ?
C26 C27 1.392(2) ?
C26 H26 0.9500 ?
C27 H27 0.9500 ?
C28 C29 1.3937(19) ?
C28 C33 1.4022(19) ?
C29 C30 1.393(2) ?
C29 H29 0.9500 ?
C30 C31 1.387(2) ?
C30 H30 0.9500 ?
C31 C32 1.392(2) ?
C31 H31 0.9500 ?
C32 C33 1.3848(19) ?
C32 H32 0.9500 ?
C33 H33 0.9500 ?
C34 C39 1.3950(18) ?
C34 C35 1.4009(18) ?
C35 C36 1.394(2) ?
C35 H35 0.9500 ?
C36 C37 1.392(2) ?
C36 H36 0.9500 ?
C37 C38 1.383(2) ?
C37 H37 0.9500 ?
C38 C39 1.3881(19) ?
C38 H38 0.9500 ?
C39 H39 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Cl3 0.83(2) 2.44(2) 3.2125(12) 155.4(19) . yes
N3 H3 Cl3 0.84(2) 2.32(2) 3.1485(13) 171(2) 2_666 yes
N2 H2 Cl3 0.80(2) 2.42(2) 3.1622(12) 154(2) . yes
