#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/22/1502288.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_1502288
loop_
_publ_author_name
'Suzaki, Yuji'
'Shimada, Kyoichi'
'Chihara, Eriko'
'Saito, Takashi'
'Tsuchido, Yoshitaka'
'Osakada, Kohtaro'
_publ_section_title
;
 [3]Rotaxane-based dinuclear palladium catalysts for ring-closure
 Mizoroki-Heck reaction.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3774
_journal_page_last               3777
_journal_paper_doi               10.1021/ol201357b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C43 H47 Cl2 N3 O9 Pd '
_chemical_formula_sum            'C43 H47 Cl2 N3 O9 Pd'
_chemical_formula_weight         927.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.8139(17)
_cell_angle_beta                 103.735(3)
_cell_angle_gamma                106.164(3)
_cell_formula_units_Z            2
_cell_length_a                   11.107(3)
_cell_length_b                   11.293(3)
_cell_length_c                   17.863(4)
_cell_measurement_reflns_used    5740
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2022.2(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15053
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             956.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.766
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7000
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                6966
_reflns_number_total             8607
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ol201357b_si_002.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C43 H47 Cl2 N3 O9 Pd '
_cod_database_code               1502288
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Pd(1) Pd 1.35635(2) 0.72911(2) 0.645770(10) 0.01863(6) Uani 1.00 1 d .
Cl(1) Cl 1.21087(8) 0.80734(7) 0.56989(5) 0.0257(2) Uani 1.00 1 d .
Cl(2) Cl 1.50051(8) 0.65174(8) 0.72381(5) 0.0295(2) Uani 1.00 1 d .
O(1) O 0.1502(2) 0.2520(2) 0.86623(14) 0.0318(7) Uani 1.00 1 d .
O(2) O 0.2269(2) 0.2515(3) 0.71896(19) 0.0621(9) Uani 1.00 1 d .
O(3) O 0.4019(2) 0.2163(2) 0.57505(17) 0.0444(8) Uani 1.00 1 d .
O(4) O 0.6563(2) 0.2436(2) 0.67613(14) 0.0305(6) Uani 1.00 1 d .
O(5) O 0.7223(2) 0.4135(2) 0.80805(13) 0.0260(5) Uani 1.00 1 d .
O(6) O 0.6090(2) 0.3830(2) 0.93613(15) 0.0342(6) Uani 1.00 1 d .
O(7) O 0.4851(2) 0.2720(2) 1.04123(14) 0.0305(6) Uani 1.00 1 d .
O(8) O 0.2206(2) 0.1500(2) 0.98173(14) 0.0287(6) Uani 1.00 1 d .
O(9) O 0.6790(3) 0.9280(3) 0.6363(2) 0.0623(11) Uani 1.00 1 d .
N(1) N 1.3194(2) 0.5871(2) 0.54907(15) 0.0209(6) Uani 1.00 1 d .
N(2) N 1.3921(2) 0.8773(2) 0.73820(15) 0.0184(6) Uani 1.00 1 d .
N(3) N 0.8971(3) 0.9547(3) 0.6540(2) 0.0476(11) Uani 1.00 1 d .
C(1) C 0.1078(3) 0.1809(2) 0.9760(2) 0.0234(8) Uani 1.00 1 d .
C(2) C 0.0348(3) 0.1626(3) 1.0279(2) 0.0284(8) Uani 1.00 1 d .
C(3) C -0.0797(3) 0.1954(3) 1.0177(2) 0.0329(9) Uani 1.00 1 d .
C(4) C -0.1187(3) 0.2454(3) 0.9551(2) 0.0340(10) Uani 1.00 1 d .
C(5) C -0.0451(3) 0.2647(3) 0.9023(2) 0.0338(10) Uani 1.00 1 d .
C(6) C 0.0688(3) 0.2337(3) 0.9134(2) 0.0262(8) Uani 1.00 1 d .
C(7) C 0.1247(3) 0.3244(3) 0.8095(2) 0.0345(10) Uani 1.00 1 d .
C(8) C 0.2385(3) 0.3559(3) 0.7765(2) 0.0405(11) Uani 1.00 1 d .
C(9) C 0.3383(5) 0.2831(4) 0.6846(3) 0.0652(15) Uani 1.00 1 d .
C(10) C 0.2875(5) 0.2014(5) 0.6053(3) 0.0690(17) Uani 1.00 1 d .
C(11) C 0.4533(3) 0.1157(3) 0.5808(2) 0.0328(9) Uani 1.00 1 d .
C(12) C 0.5992(3) 0.1616(3) 0.59692(19) 0.0273(8) Uani 1.00 1 d .
C(13) C 0.7730(3) 0.3376(2) 0.69287(19) 0.0220(7) Uani 1.00 1 d .
C(14) C 0.8553(3) 0.3450(2) 0.64542(19) 0.0223(7) Uani 1.00 1 d .
C(15) C 0.9701(3) 0.4517(2) 0.66592(18) 0.0204(7) Uani 1.00 1 d .
C(16) C 1.0534(3) 0.4616(2) 0.61512(18) 0.0219(7) Uani 1.00 1 d .
C(17) C 1.1250(3) 0.4734(2) 0.57500(19) 0.0226(7) Uani 1.00 1 d .
C(18) C 1.2083(3) 0.4837(2) 0.52490(19) 0.0213(7) Uani 1.00 1 d .
C(19) C 1.1781(3) 0.3920(3) 0.4543(2) 0.0274(8) Uani 1.00 1 d .
C(20) C 1.2621(3) 0.4070(3) 0.4083(2) 0.0302(9) Uani 1.00 1 d .
C(21) C 1.3744(3) 0.5129(3) 0.4327(2) 0.0304(9) Uani 1.00 1 d .
C(22) C 1.3999(3) 0.5999(3) 0.5036(2) 0.0248(8) Uani 1.00 1 d .
C(23) C 1.4942(3) 0.9844(3) 0.75308(19) 0.0234(8) Uani 1.00 1 d .
C(24) C 1.5121(3) 1.0945(3) 0.8074(2) 0.0265(8) Uani 1.00 1 d .
C(25) C 1.4220(3) 1.0958(3) 0.8495(2) 0.0270(8) Uani 1.00 1 d .
C(26) C 1.3187(3) 0.9849(2) 0.83601(19) 0.0238(8) Uani 1.00 1 d .
C(27) C 1.3053(2) 0.8759(2) 0.78083(18) 0.0193(7) Uani 1.00 1 d .
C(28) C 1.2003(3) 0.7590(2) 0.76482(19) 0.0217(7) Uani 1.00 1 d .
C(29) C 1.1111(2) 0.6628(2) 0.75259(18) 0.0206(7) Uani 1.00 1 d .
C(30) C 1.0004(2) 0.5490(2) 0.73420(18) 0.0197(7) Uani 1.00 1 d .
C(31) C 0.9191(2) 0.5377(2) 0.78370(18) 0.0210(7) Uani 1.00 1 d .
C(32) C 0.8072(2) 0.4328(2) 0.76405(19) 0.0204(7) Uani 1.00 1 d .
C(33) C 0.7418(3) 0.5179(3) 0.8731(2) 0.0308(9) Uani 1.00 1 d .
C(34) C 0.6241(3) 0.4881(3) 0.9014(2) 0.0346(10) Uani 1.00 1 d .
C(35) C 0.6654(3) 0.4164(3) 1.0195(2) 0.0384(10) Uani 1.00 1 d .
C(36) C 0.6210(3) 0.3020(3) 1.0505(2) 0.0401(11) Uani 1.00 1 d .
C(37) C 0.4281(3) 0.1545(3) 1.0583(2) 0.0293(9) Uani 1.00 1 d .
C(38) C 0.2911(3) 0.1436(3) 1.0583(2) 0.0260(8) Uani 1.00 1 d .
C(39) C 1.0121(3) 0.9573(4) 0.7111(2) 0.0437(12) Uani 1.00 1 d .
C(40) C 0.9582(4) 0.9085(4) 0.7765(2) 0.0471(12) Uani 1.00 1 d .
C(41) C 0.8233(4) 0.9191(4) 0.7604(2) 0.0456(12) Uani 1.00 1 d .
C(42) C 0.7899(4) 0.9350(4) 0.6769(2) 0.0452(13) Uani 1.00 1 d .
C(43) C 0.9071(5) 0.9897(5) 0.5809(3) 0.0742(19) Uani 1.00 1 d .
H(1) H 0.0624 0.1275 1.0709 0.033 Uiso 1.00 1 c R
H(2) H -0.1297 0.1830 1.0538 0.039 Uiso 1.00 1 c R
H(3) H -0.1971 0.2663 0.9476 0.040 Uiso 1.00 1 c R
H(4) H -0.0721 0.3004 0.8595 0.042 Uiso 1.00 1 c R
H(5) H 0.0470 0.2751 0.7674 0.045 Uiso 1.00 1 c R
H(6) H 0.1138 0.4003 0.8347 0.045 Uiso 1.00 1 c R
H(7) H 0.3181 0.3777 0.8183 0.055 Uiso 1.00 1 c R
H(8) H 0.2387 0.4260 0.7536 0.055 Uiso 1.00 1 c R
H(9) H 0.3635 0.3701 0.6833 0.072 Uiso 1.00 1 c R
H(10) H 0.4116 0.2665 0.7150 0.072 Uiso 1.00 1 c R
H(11) H 0.2232 0.2265 0.5726 0.080 Uiso 1.00 1 c R
H(12) H 0.2499 0.1153 0.6062 0.080 Uiso 1.00 1 c R
H(13) H 0.4335 0.0817 0.6232 0.035 Uiso 1.00 1 c R
H(14) H 0.4139 0.0511 0.5323 0.036 Uiso 1.00 1 c R
H(15) H 0.6211 0.2081 0.5597 0.029 Uiso 1.00 1 c R
H(16) H 0.6310 0.0916 0.5928 0.029 Uiso 1.00 1 c R
H(17) H 0.8351 0.2781 0.5995 0.026 Uiso 1.00 1 c R
H(18) H 1.1003 0.3199 0.4382 0.032 Uiso 1.00 1 c R
H(19) H 1.2427 0.3450 0.3600 0.039 Uiso 1.00 1 c R
H(20) H 1.4326 0.5252 0.4012 0.042 Uiso 1.00 1 c R
H(21) H 1.4780 0.6720 0.5211 0.032 Uiso 1.00 1 c R
H(22) H 1.5569 0.9836 0.7251 0.027 Uiso 1.00 1 c R
H(23) H 1.5852 1.1688 0.8164 0.028 Uiso 1.00 1 c R
H(24) H 1.4304 1.1714 0.8861 0.029 Uiso 1.00 1 c R
H(25) H 1.2563 0.9827 0.8645 0.027 Uiso 1.00 1 c R
H(26) H 0.9412 0.6027 0.8310 0.023 Uiso 1.00 1 c R
H(27) H 0.8169 0.5270 0.9153 0.037 Uiso 1.00 1 c R
H(28) H 0.7540 0.5946 0.8561 0.036 Uiso 1.00 1 c R
H(29) H 0.5489 0.4683 0.8568 0.041 Uiso 1.00 1 c R
H(30) H 0.6297 0.5607 0.9396 0.041 Uiso 1.00 1 c R
H(31) H 0.7585 0.4455 1.0322 0.041 Uiso 1.00 1 c R
H(32) H 0.6380 0.4821 1.0432 0.041 Uiso 1.00 1 c R
H(33) H 0.6680 0.3191 1.1053 0.047 Uiso 1.00 1 c R
H(34) H 0.6362 0.2323 1.0210 0.047 Uiso 1.00 1 c R
H(35) H 0.4271 0.0860 1.0188 0.037 Uiso 1.00 1 c R
H(36) H 0.4781 0.1529 1.1091 0.037 Uiso 1.00 1 c R
H(37) H 0.2923 0.2112 1.0986 0.032 Uiso 1.00 1 c R
H(38) H 0.2498 0.0643 1.0679 0.032 Uiso 1.00 1 c R
H(39) H 1.0529 0.9029 0.6885 0.053 Uiso 1.00 1 c R
H(40) H 1.0732 1.0414 0.7319 0.053 Uiso 1.00 1 c R
H(41) H 0.9527 0.8220 0.7724 0.058 Uiso 1.00 1 c R
H(42) H 1.0125 0.9587 0.8282 0.058 Uiso 1.00 1 c R
H(43) H 0.7616 0.8447 0.7643 0.055 Uiso 1.00 1 c R
H(44) H 0.8246 0.9914 0.7970 0.055 Uiso 1.00 1 c R
H(45) H 0.9226 1.0787 0.5890 0.102 Uiso 1.00 1 c R
H(46) H 0.8275 0.9446 0.5392 0.101 Uiso 1.00 1 c R
H(47) H 0.9779 0.9701 0.5668 0.101 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.999 1.007
;
International Tables for Crystallography
(1992, 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
Cl(1) Pd(1) Cl(2) 178.89(3) yes
Cl(1) Pd(1) N(1) 89.24(8) yes
Cl(1) Pd(1) N(2) 88.12(8) yes
Cl(2) Pd(1) N(1) 91.62(8) yes
Cl(2) Pd(1) N(2) 91.04(8) yes
N(1) Pd(1) N(2) 176.79(11) yes
C(6) O(1) C(7) 116.9(3) yes
C(8) O(2) C(9) 109.7(3) yes
C(10) O(3) C(11) 112.2(3) yes
C(12) O(4) C(13) 118.3(2) yes
C(32) O(5) C(33) 116.8(2) yes
C(34) O(6) C(35) 114.4(2) yes
C(36) O(7) C(37) 113.5(3) yes
C(1) O(8) C(38) 117.4(2) yes
Pd(1) N(1) C(18) 121.4(2) yes
Pd(1) N(1) C(22) 119.40(18) yes
C(18) N(1) C(22) 118.9(2) yes
Pd(1) N(2) C(23) 120.3(2) yes
Pd(1) N(2) C(27) 120.46(16) yes
C(23) N(2) C(27) 118.8(2) yes
C(39) N(3) C(42) 115.9(4) yes
C(39) N(3) C(43) 119.5(4) yes
C(42) N(3) C(43) 124.1(4) yes
O(8) C(1) C(2) 123.8(3) yes
O(8) C(1) C(6) 116.3(3) yes
C(2) C(1) C(6) 119.9(3) yes
C(1) C(2) C(3) 120.5(3) yes
C(2) C(3) C(4) 119.3(3) yes
C(3) C(4) C(5) 120.6(3) yes
C(4) C(5) C(6) 119.8(3) yes
O(1) C(6) C(1) 115.7(3) yes
O(1) C(6) C(5) 124.4(3) yes
C(1) C(6) C(5) 119.9(3) yes
O(1) C(7) C(8) 108.5(3) yes
O(2) C(8) C(7) 109.4(3) yes
O(2) C(9) C(10) 104.6(3) yes
O(3) C(10) C(9) 105.2(3) yes
O(3) C(11) C(12) 111.2(2) yes
O(4) C(12) C(11) 107.6(2) yes
O(4) C(13) C(14) 124.6(2) yes
O(4) C(13) C(32) 115.1(3) yes
C(14) C(13) C(32) 120.3(2) yes
C(13) C(14) C(15) 119.7(2) yes
C(14) C(15) C(16) 119.8(2) yes
C(14) C(15) C(30) 119.9(3) yes
C(16) C(15) C(30) 120.3(2) yes
C(15) C(16) C(17) 177.8(2) yes
C(16) C(17) C(18) 178.1(2) yes
N(1) C(18) C(17) 117.2(2) yes
N(1) C(18) C(19) 120.9(3) yes
C(17) C(18) C(19) 121.8(2) yes
C(18) C(19) C(20) 119.3(2) yes
C(19) C(20) C(21) 119.6(3) yes
C(20) C(21) C(22) 118.5(3) yes
N(1) C(22) C(21) 122.7(2) yes
N(2) C(23) C(24) 122.7(3) yes
C(23) C(24) C(25) 119.1(2) yes
C(24) C(25) C(26) 118.4(3) yes
C(25) C(26) C(27) 120.2(3) yes
N(2) C(27) C(26) 120.6(2) yes
N(2) C(27) C(28) 117.1(2) yes
C(26) C(27) C(28) 122.4(3) yes
C(27) C(28) C(29) 178.3(3) yes
C(28) C(29) C(30) 176.9(3) yes
C(15) C(30) C(29) 120.6(3) yes
C(15) C(30) C(31) 119.8(2) yes
C(29) C(30) C(31) 119.6(2) yes
C(30) C(31) C(32) 120.4(2) yes
O(5) C(32) C(13) 115.6(2) yes
O(5) C(32) C(31) 124.6(2) yes
C(13) C(32) C(31) 119.8(3) yes
O(5) C(33) C(34) 108.0(2) yes
O(6) C(34) C(33) 113.4(3) yes
O(6) C(35) C(36) 109.1(2) yes
O(7) C(36) C(35) 108.6(3) yes
O(7) C(37) C(38) 108.1(3) yes
O(8) C(38) C(37) 108.1(3) yes
N(3) C(39) C(40) 102.9(3) yes
C(39) C(40) C(41) 105.2(3) yes
C(40) C(41) C(42) 104.9(4) yes
O(9) C(42) N(3) 126.4(4) yes
O(9) C(42) C(41) 125.2(4) yes
N(3) C(42) C(41) 108.3(3) yes
C(1) C(2) H(1) 119.5 no
C(3) C(2) H(1) 119.9 no
C(2) C(3) H(2) 120.3 no
C(4) C(3) H(2) 120.4 no
C(3) C(4) H(3) 119.4 no
C(5) C(4) H(3) 119.9 no
C(4) C(5) H(4) 120.2 no
C(6) C(5) H(4) 120.0 no
O(1) C(7) H(5) 109.5 no
O(1) C(7) H(6) 109.8 no
C(8) C(7) H(5) 109.2 no
C(8) C(7) H(6) 110.4 no
H(5) C(7) H(6) 109.5 no
O(2) C(8) H(7) 109.6 no
O(2) C(8) H(8) 109.7 no
C(7) C(8) H(7) 109.2 no
C(7) C(8) H(8) 109.4 no
H(7) C(8) H(8) 109.5 no
O(2) C(9) H(9) 110.4 no
O(2) C(9) H(10) 110.4 no
C(10) C(9) H(9) 110.7 no
C(10) C(9) H(10) 111.1 no
H(9) C(9) H(10) 109.5 no
O(3) C(10) H(11) 110.2 no
O(3) C(10) H(12) 110.3 no
C(9) C(10) H(11) 110.9 no
C(9) C(10) H(12) 110.6 no
H(11) C(10) H(12) 109.5 no
O(3) C(11) H(13) 109.0 no
O(3) C(11) H(14) 109.1 no
C(12) C(11) H(13) 108.7 no
C(12) C(11) H(14) 109.3 no
H(13) C(11) H(14) 109.5 no
O(4) C(12) H(15) 109.6 no
O(4) C(12) H(16) 110.1 no
C(11) C(12) H(15) 109.6 no
C(11) C(12) H(16) 110.5 no
H(15) C(12) H(16) 109.5 no
C(13) C(14) H(17) 120.2 no
C(15) C(14) H(17) 120.0 no
C(18) C(19) H(18) 120.1 no
C(20) C(19) H(18) 120.6 no
C(19) C(20) H(19) 120.1 no
C(21) C(20) H(19) 120.3 no
C(20) C(21) H(20) 120.6 no
C(22) C(21) H(20) 120.8 no
N(1) C(22) H(21) 118.5 no
C(21) C(22) H(21) 118.8 no
N(2) C(23) H(22) 118.5 no
C(24) C(23) H(22) 118.8 no
C(23) C(24) H(23) 120.7 no
C(25) C(24) H(23) 120.2 no
C(24) C(25) H(24) 120.9 no
C(26) C(25) H(24) 120.7 no
C(25) C(26) H(25) 120.2 no
C(27) C(26) H(25) 119.5 no
C(30) C(31) H(26) 119.7 no
C(32) C(31) H(26) 119.9 no
O(5) C(33) H(27) 109.5 no
O(5) C(33) H(28) 110.1 no
C(34) C(33) H(27) 109.1 no
C(34) C(33) H(28) 110.7 no
H(27) C(33) H(28) 109.5 no
O(6) C(34) H(29) 108.3 no
O(6) C(34) H(30) 108.7 no
C(33) C(34) H(29) 107.7 no
C(33) C(34) H(30) 109.2 no
H(29) C(34) H(30) 109.5 no
O(6) C(35) H(31) 109.4 no
O(6) C(35) H(32) 109.7 no
C(36) C(35) H(31) 109.9 no
C(36) C(35) H(32) 109.3 no
H(31) C(35) H(32) 109.5 no
O(7) C(36) H(33) 109.6 no
O(7) C(36) H(34) 109.6 no
C(35) C(36) H(33) 110.3 no
C(35) C(36) H(34) 109.2 no
H(33) C(36) H(34) 109.5 no
O(7) C(37) H(35) 109.6 no
O(7) C(37) H(36) 109.6 no
C(38) C(37) H(35) 110.0 no
C(38) C(37) H(36) 110.0 no
H(35) C(37) H(36) 109.5 no
O(8) C(38) H(37) 110.0 no
O(8) C(38) H(38) 109.4 no
C(37) C(38) H(37) 110.0 no
C(37) C(38) H(38) 109.8 no
H(37) C(38) H(38) 109.5 no
N(3) C(39) H(39) 111.0 no
N(3) C(39) H(40) 111.1 no
C(40) C(39) H(39) 111.5 no
C(40) C(39) H(40) 110.8 no
H(39) C(39) H(40) 109.5 no
C(39) C(40) H(41) 110.3 no
C(39) C(40) H(42) 111.1 no
C(41) C(40) H(41) 109.9 no
C(41) C(40) H(42) 110.9 no
H(41) C(40) H(42) 109.5 no
C(40) C(41) H(43) 111.2 no
C(40) C(41) H(44) 110.1 no
C(42) C(41) H(43) 110.7 no
C(42) C(41) H(44) 110.4 no
H(43) C(41) H(44) 109.5 no
N(3) C(43) H(45) 108.7 no
N(3) C(43) H(46) 109.9 no
N(3) C(43) H(47) 109.8 no
H(45) C(43) H(46) 109.5 no
H(45) C(43) H(47) 109.5 no
H(46) C(43) H(47) 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd(1) Cl(1) 2.3220(9) yes
Pd(1) Cl(2) 2.3248(9) yes
Pd(1) N(1) 2.019(2) yes
Pd(1) N(2) 2.015(2) yes
O(1) C(6) 1.373(4) yes
O(1) C(7) 1.432(5) yes
O(2) C(8) 1.379(5) yes
O(2) C(9) 1.492(7) yes
O(3) C(10) 1.475(7) yes
O(3) C(11) 1.414(5) yes
O(4) C(12) 1.436(3) yes
O(4) C(13) 1.355(3) yes
O(5) C(32) 1.360(4) yes
O(5) C(33) 1.435(4) yes
O(6) C(34) 1.418(4) yes
O(6) C(35) 1.409(4) yes
O(7) C(36) 1.414(4) yes
O(7) C(37) 1.420(4) yes
O(8) C(1) 1.377(4) yes
O(8) C(38) 1.431(4) yes
O(9) C(42) 1.245(5) yes
N(1) C(18) 1.358(3) yes
N(1) C(22) 1.340(4) yes
N(2) C(23) 1.342(3) yes
N(2) C(27) 1.361(4) yes
N(3) C(39) 1.423(5) yes
N(3) C(42) 1.322(6) yes
N(3) C(43) 1.448(7) yes
C(1) C(2) 1.374(5) yes
C(1) C(6) 1.391(5) yes
C(2) C(3) 1.401(5) yes
C(3) C(4) 1.371(5) yes
C(4) C(5) 1.393(6) yes
C(5) C(6) 1.384(5) yes
C(7) C(8) 1.499(6) yes
C(9) C(10) 1.435(6) yes
C(11) C(12) 1.495(4) yes
C(13) C(14) 1.383(5) yes
C(13) C(32) 1.412(4) yes
C(14) C(15) 1.408(3) yes
C(15) C(16) 1.438(5) yes
C(15) C(30) 1.397(4) yes
C(16) C(17) 1.187(5) yes
C(17) C(18) 1.428(5) yes
C(18) C(19) 1.392(4) yes
C(19) C(20) 1.378(5) yes
C(20) C(21) 1.381(4) yes
C(21) C(22) 1.379(4) yes
C(23) C(24) 1.374(4) yes
C(24) C(25) 1.388(5) yes
C(25) C(26) 1.382(4) yes
C(26) C(27) 1.387(4) yes
C(27) C(28) 1.428(3) yes
C(28) C(29) 1.194(3) yes
C(29) C(30) 1.434(3) yes
C(30) C(31) 1.403(5) yes
C(31) C(32) 1.379(3) yes
C(33) C(34) 1.484(5) yes
C(35) C(36) 1.496(6) yes
C(37) C(38) 1.492(5) yes
C(39) C(40) 1.548(7) yes
C(40) C(41) 1.499(6) yes
C(41) C(42) 1.504(6) yes
C(2) H(1) 0.950 no
C(3) H(2) 0.950 no
C(4) H(3) 0.950 no
C(5) H(4) 0.950 no
C(7) H(5) 0.950 no
C(7) H(6) 0.950 no
C(8) H(7) 0.950 no
C(8) H(8) 0.950 no
C(9) H(9) 0.950 no
C(9) H(10) 0.950 no
C(10) H(11) 0.950 no
C(10) H(12) 0.950 no
C(11) H(13) 0.950 no
C(11) H(14) 0.950 no
C(12) H(15) 0.950 no
C(12) H(16) 0.950 no
C(14) H(17) 0.950 no
C(19) H(18) 0.950 no
C(20) H(19) 0.950 no
C(21) H(20) 0.950 no
C(22) H(21) 0.950 no
C(23) H(22) 0.950 no
C(24) H(23) 0.950 no
C(25) H(24) 0.950 no
C(26) H(25) 0.950 no
C(31) H(26) 0.950 no
C(33) H(27) 0.950 no
C(33) H(28) 0.950 no
C(34) H(29) 0.950 no
C(34) H(30) 0.950 no
C(35) H(31) 0.950 no
C(35) H(32) 0.950 no
C(36) H(33) 0.950 no
C(36) H(34) 0.950 no
C(37) H(35) 0.950 no
C(37) H(36) 0.950 no
C(38) H(37) 0.950 no
C(38) H(38) 0.950 no
C(39) H(39) 0.950 no
C(39) H(40) 0.950 no
C(40) H(41) 0.950 no
C(40) H(42) 0.950 no
C(41) H(43) 0.950 no
C(41) H(44) 0.950 no
C(43) H(45) 0.950 no
C(43) H(46) 0.950 no
C(43) H(47) 0.950 no
