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#$Date: 2016-03-25 11:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179788 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/84/7008459.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_7008459
loop_
_publ_author_name
'Ruiz, José'
'Vicente, Consuelo'
'Cutillas, Natalia'
'Pérez, José'
_publ_section_title
;
 Pentafluorophenyl imidato palladium(II) complexes: catalysts for
 Suzuki cross-coupling reactions.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1999
_journal_page_last               2006
_journal_paper_doi               10.1039/b503101j
_journal_year                    2005
_chemical_formula_sum            'C30 H48 F5 N3 O6 Pd'
_chemical_formula_weight         748.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.77(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   10.3563(5)
_cell_length_b                   41.9620(18)
_cell_length_c                   24.4230(11)
_cell_measurement_temperature    100(2)
_cell_volume                     10516.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.945
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            122099
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.8697
_exptl_absorpt_correction_T_min  0.8133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         24434
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+68.2378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                23456
_reflns_number_total             24434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503101j.txt
_cod_data_source_block           complex10
_cod_original_cell_volume        10516.1(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7008459
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
Pd1 Pd 0.23885(4) 0.186444(9) 0.932993(16) 0.01808(9) Uani 1 1 d . . .
N1 N 0.0929(5) 0.21903(11) 0.9334(2) 0.0276(10) Uani 1 1 d . . .
C1 C 0.0342(6) 0.23398(14) 0.8873(3) 0.0300(12) Uani 1 1 d . . .
C2 C -0.0635(7) 0.25865(17) 0.9022(3) 0.0437(17) Uani 1 1 d . . .
H2A H -0.0475 0.2797 0.8862 0.052 Uiso 1 1 calc R . .
H2B H -0.1540 0.2520 0.8891 0.052 Uiso 1 1 calc R . .
C3 C -0.0388(6) 0.25970(15) 0.9648(3) 0.0360(14) Uani 1 1 d . . .
H3A H -0.1212 0.2574 0.9808 0.043 Uiso 1 1 calc R . .
H3B H 0.0036 0.2800 0.9779 0.043 Uiso 1 1 calc R . .
C4 C 0.0513(5) 0.23146(13) 0.9803(2) 0.0255(11) Uani 1 1 d . . .
O1 O 0.0534(4) 0.22794(12) 0.83996(18) 0.0397(11) Uani 1 1 d . . .
O2 O 0.0809(4) 0.22146(10) 1.02742(16) 0.0296(9) Uani 1 1 d . . .
C5 C 0.3700(5) 0.22097(14) 0.9478(2) 0.0254(11) Uani 1 1 d . . .
C6 C 0.4210(5) 0.23682(14) 0.9057(3) 0.0300(12) Uani 1 1 d . . .
C7 C 0.5143(6) 0.26052(15) 0.9149(3) 0.0357(14) Uani 1 1 d . . .
C8 C 0.5594(6) 0.26952(15) 0.9685(3) 0.0380(15) Uani 1 1 d . . .
C9 C 0.5110(6) 0.25459(15) 1.0113(3) 0.0347(14) Uani 1 1 d . . .
C10 C 0.4197(5) 0.23055(14) 1.0004(3) 0.0284(12) Uani 1 1 d . . .
F1 F 0.3790(3) 0.22959(9) 0.85247(15) 0.0353(8) Uani 1 1 d . . .
F2 F 0.5616(4) 0.27487(10) 0.87222(19) 0.0491(10) Uani 1 1 d . . .
F3 F 0.6499(4) 0.29265(10) 0.9781(2) 0.0547(12) Uani 1 1 d . . .
F4 F 0.5565(4) 0.26284(10) 1.06362(18) 0.0467(10) Uani 1 1 d . . .
F5 F 0.3814(3) 0.21618(9) 1.04500(14) 0.0342(8) Uani 1 1 d . . .
N2 N 0.3841(4) 0.15453(10) 0.93223(19) 0.0224(9) Uani 1 1 d . . .
C11 C 0.4381(5) 0.13863(13) 0.9783(2) 0.0248(11) Uani 1 1 d . . .
C12 C 0.5422(6) 0.11570(14) 0.9642(3) 0.0319(13) Uani 1 1 d . . .
H12A H 0.5171 0.0933 0.9703 0.038 Uiso 1 1 calc R . .
H12B H 0.6270 0.1201 0.9868 0.038 Uiso 1 1 calc R . .
C13 C 0.5489(6) 0.12200(15) 0.9033(3) 0.0317(13) Uani 1 1 d . . .
H13A H 0.6350 0.1307 0.8978 0.038 Uiso 1 1 calc R . .
H13B H 0.5330 0.1022 0.8813 0.038 Uiso 1 1 calc R . .
C14 C 0.4416(5) 0.14624(13) 0.8869(2) 0.0271(11) Uani 1 1 d . . .
O3 O 0.4072(4) 0.14167(11) 1.02453(17) 0.0332(9) Uani 1 1 d . . .
O4 O 0.4118(5) 0.15630(11) 0.84040(18) 0.0403(11) Uani 1 1 d . . .
O5 O 0.1059(4) 0.14793(10) 0.91819(16) 0.0235(8) Uani 1 1 d . . .
H5A H 0.032(7) 0.1498(15) 0.928(3) 0.024(16) Uiso 1 1 d . . .
H5B H 0.133(7) 0.1314(18) 0.931(3) 0.034(19) Uiso 1 1 d . . .
Pd2 Pd 0.02448(4) 0.127004(9) 0.041194(16) 0.02005(9) Uani 1 1 d . . .
N3 N -0.1155(4) 0.16056(11) 0.02811(18) 0.0245(9) Uani 1 1 d . . .
C15 C -0.1740(5) 0.16961(14) -0.0221(2) 0.0262(11) Uani 1 1 d . . .
C16 C -0.2803(6) 0.19425(14) -0.0172(3) 0.0330(13) Uani 1 1 d . . .
H16A H -0.2622 0.2144 -0.0360 0.040 Uiso 1 1 calc R . .
H16B H -0.3668 0.1861 -0.0335 0.040 Uiso 1 1 calc R . .
C17 C -0.2743(6) 0.19914(16) 0.0442(3) 0.0361(14) Uani 1 1 d . . .
H17A H -0.3578 0.1931 0.0569 0.043 Uiso 1 1 calc R . .
H17B H -0.2550 0.2217 0.0542 0.043 Uiso 1 1 calc R . .
C18 C -0.1644(5) 0.17744(13) 0.0697(2) 0.0274(11) Uani 1 1 d . . .
O6 O -0.1457(4) 0.15985(11) -0.06635(17) 0.0331(9) Uani 1 1 d . . .
O7 O -0.1254(4) 0.17582(11) 0.11877(17) 0.0359(10) Uani 1 1 d . . .
C19 C -0.1126(5) 0.09388(13) 0.0335(3) 0.0309(13) Uani 1 1 d . . .
C20 C -0.1896(6) 0.08799(14) 0.0736(3) 0.0342(13) Uani 1 1 d . . .
C21 C -0.2834(6) 0.06395(16) 0.0708(3) 0.0444(17) Uani 1 1 d . . .
C22 C -0.3025(7) 0.04519(17) 0.0256(5) 0.064(3) Uani 1 1 d . . .
C23 C -0.2328(9) 0.0513(2) -0.0176(5) 0.091(4) Uani 1 1 d . . .
C24 C -0.1388(7) 0.0749(2) -0.0125(4) 0.064(3) Uani 1 1 d . . .
F6 F -0.1749(4) 0.10542(12) 0.12012(17) 0.0554(12) Uani 1 1 d . . .
F7 F -0.3531(4) 0.05928(13) 0.1127(2) 0.0717(16) Uani 1 1 d . . .
F8 F -0.3919(5) 0.02177(11) 0.0214(3) 0.101(3) Uani 1 1 d . . .
F9 F -0.2579(7) 0.0341(2) -0.0645(5) 0.195(6) Uani 1 1 d . . .
F10 F -0.0750(6) 0.07980(18) -0.0568(3) 0.111(3) Uani 1 1 d . . .
N4 N 0.1626(4) 0.09314(11) 0.05085(19) 0.0260(10) Uani 1 1 d . . .
C25 C 0.2054(6) 0.07839(16) 0.0999(3) 0.0363(14) Uani 1 1 d . . .
C26 C 0.3096(7) 0.05373(19) 0.0928(3) 0.0482(18) Uani 1 1 d . . .
H26A H 0.3930 0.0590 0.1158 0.058 Uiso 1 1 calc R . .
H26B H 0.2818 0.0322 0.1027 0.058 Uiso 1 1 calc R . .
C27 C 0.3222(7) 0.05580(17) 0.0319(3) 0.0471(18) Uani 1 1 d . . .
H27A H 0.2972 0.0354 0.0131 0.057 Uiso 1 1 calc R . .
H27B H 0.4127 0.0611 0.0264 0.057 Uiso 1 1 calc R . .
C28 C 0.2290(6) 0.08233(14) 0.0101(3) 0.0318(13) Uani 1 1 d . . .
O8 O 0.1670(5) 0.08426(13) 0.14400(19) 0.0465(12) Uani 1 1 d . . .
O9 O 0.2166(4) 0.09255(10) -0.03719(18) 0.0335(9) Uani 1 1 d . . .
O10 O 0.1726(4) 0.16176(11) 0.05423(17) 0.0241(8) Uani 1 1 d . . .
H10A H 0.150(7) 0.1788(18) 0.046(3) 0.029(19) Uiso 1 1 d . . .
H10B H 0.235(8) 0.1585(18) 0.046(3) 0.04(2) Uiso 1 1 d . . .
Pd3 Pd 0.89514(4) 0.032907(9) 0.545840(17) 0.02147(10) Uani 1 1 d . . .
N5 N 1.0378(4) 0.06509(11) 0.5416(2) 0.0244(9) Uani 1 1 d . . .
C29 C 1.0804(6) 0.07516(13) 0.4940(3) 0.0303(13) Uani 1 1 d . . .
C30 C 1.1769(7) 0.10258(16) 0.5064(3) 0.0443(17) Uani 1 1 d . . .
H30A H 1.2537 0.0997 0.4867 0.053 Uiso 1 1 calc R . .
H30B H 1.1353 0.1233 0.4956 0.053 Uiso 1 1 calc R . .
C31 C 1.2149(9) 0.1005(2) 0.5686(4) 0.064(3) Uani 1 1 d . . .
H31A H 1.2130 0.1218 0.5860 0.076 Uiso 1 1 calc R . .
H31B H 1.3031 0.0912 0.5779 0.076 Uiso 1 1 calc R . .
C32 C 1.1111(8) 0.07862(18) 0.5869(3) 0.0496(19) Uani 1 1 d . . .
O11 O 1.0465(4) 0.06430(10) 0.44836(18) 0.0352(10) Uani 1 1 d . . .
O12 O 1.0958(7) 0.07417(15) 0.6346(2) 0.0691(19) Uani 1 1 d . . .
C33 C 0.7635(5) 0.06665(13) 0.5240(3) 0.0306(13) Uani 1 1 d . . .
C34 C 0.7146(5) 0.07288(14) 0.4706(3) 0.0304(12) Uani 1 1 d . . .
C35 C 0.6209(6) 0.09631(15) 0.4552(3) 0.0395(15) Uani 1 1 d . . .
C36 C 0.5742(7) 0.11407(16) 0.4960(4) 0.049(2) Uani 1 1 d . . .
C37 C 0.6203(8) 0.10813(19) 0.5502(4) 0.054(2) Uani 1 1 d . . .
C38 C 0.7143(7) 0.08500(16) 0.5635(3) 0.0440(17) Uani 1 1 d . . .
F11 F 0.7536(4) 0.05599(9) 0.42842(15) 0.0402(9) Uani 1 1 d . . .
F12 F 0.5743(4) 0.10110(11) 0.4020(2) 0.0550(12) Uani 1 1 d . . .
F13 F 0.4824(4) 0.13662(11) 0.4820(3) 0.0685(15) Uani 1 1 d . . .
F14 F 0.5731(6) 0.12548(13) 0.5898(3) 0.0831(18) Uani 1 1 d . . .
F15 F 0.7552(5) 0.08108(12) 0.61754(19) 0.0623(13) Uani 1 1 d . . .
N6 N 0.7499(4) 0.00101(11) 0.5476(2) 0.0241(9) Uani 1 1 d . . .
C39 C 0.6864(6) -0.00524(15) 0.5926(3) 0.0354(14) Uani 1 1 d . . .
C40 C 0.5715(6) -0.02754(18) 0.5760(3) 0.0441(17) Uani 1 1 d . . .
H40A H 0.4878 -0.0167 0.5788 0.053 Uiso 1 1 calc R . .
H40B H 0.5778 -0.0468 0.5996 0.053 Uiso 1 1 calc R . .
C41 C 0.5828(6) -0.03624(14) 0.5160(3) 0.0352(14) Uani 1 1 d . . .
H41A H 0.6018 -0.0592 0.5124 0.042 Uiso 1 1 calc R . .
H41B H 0.5016 -0.0310 0.4914 0.042 Uiso 1 1 calc R . .
C42 C 0.6958(5) -0.01589(14) 0.5027(3) 0.0297(12) Uani 1 1 d . . .
O13 O 0.7168(5) 0.00561(15) 0.6383(2) 0.0538(14) Uani 1 1 d . . .
O14 O 0.7316(4) -0.01565(11) 0.45695(19) 0.0364(10) Uani 1 1 d . . .
O15 O 1.0354(4) -0.00235(11) 0.57211(17) 0.0251(8) Uani 1 1 d . . .
H15A H 1.094(7) 0.0026(17) 0.560(3) 0.031(19) Uiso 1 1 d . . .
H15B H 1.018(9) -0.020(2) 0.564(4) 0.06(3) Uiso 1 1 d . . .
C51 C 0.0658(5) 0.22721(15) 0.1823(2) 0.0294(12) Uani 1 1 d . . .
H51A H 0.0510 0.2271 0.1414 0.035 Uiso 1 1 calc R . .
H51B H 0.0298 0.2071 0.1951 0.035 Uiso 1 1 calc R . .
C48 C 0.2411(7) 0.26899(15) 0.1259(3) 0.0343(13) Uani 1 1 d . . .
H48A H 0.1460 0.2724 0.1169 0.041 Uiso 1 1 calc R . .
H48B H 0.2667 0.2519 0.1014 0.041 Uiso 1 1 calc R . .
C43 C 0.2675(6) 0.19916(14) 0.1727(2) 0.0290(12) Uani 1 1 d . . .
H43A H 0.2139 0.1802 0.1785 0.035 Uiso 1 1 calc R . .
H43B H 0.2569 0.2034 0.1325 0.035 Uiso 1 1 calc R . .
C47 C 0.2731(6) 0.25876(14) 0.1858(2) 0.0301(12) Uani 1 1 d . . .
H47A H 0.3690 0.2568 0.1946 0.036 Uiso 1 1 calc R . .
H47B H 0.2449 0.2759 0.2095 0.036 Uiso 1 1 calc R . .
C44 C 0.4078(6) 0.19090(17) 0.1911(3) 0.0385(15) Uani 1 1 d . . .
H44A H 0.4214 0.1864 0.2312 0.046 Uiso 1 1 calc R . .
H44B H 0.4644 0.2090 0.1839 0.046 Uiso 1 1 calc R . .
C45 C 0.4427(6) 0.16156(16) 0.1589(3) 0.0381(14) Uani 1 1 d . . .
H45A H 0.3781 0.1446 0.1627 0.046 Uiso 1 1 calc R . .
H45B H 0.4363 0.1671 0.1193 0.046 Uiso 1 1 calc R . .
C46 C 0.5781(7) 0.1486(2) 0.1780(4) 0.0522(19) Uani 1 1 d . . .
H46A H 0.5938 0.1299 0.1557 0.078 Uiso 1 1 calc R . .
H46B H 0.5849 0.1425 0.2170 0.078 Uiso 1 1 calc R . .
H46C H 0.6431 0.1650 0.1734 0.078 Uiso 1 1 calc R . .
C52 C -0.0093(6) 0.25492(15) 0.2026(2) 0.0310(13) Uani 1 1 d . . .
H52A H 0.0147 0.2574 0.2430 0.037 Uiso 1 1 calc R . .
H52B H 0.0139 0.2749 0.1845 0.037 Uiso 1 1 calc R . .
C49 C 0.3134(7) 0.29973(16) 0.1157(3) 0.0398(15) Uani 1 1 d . . .
H49A H 0.2884 0.3166 0.1406 0.048 Uiso 1 1 calc R . .
H49B H 0.4084 0.2961 0.1247 0.048 Uiso 1 1 calc R . .
C50 C 0.2832(8) 0.31101(18) 0.0560(3) 0.0497(18) Uani 1 1 d . . .
H50A H 0.3316 0.3307 0.0513 0.075 Uiso 1 1 calc R . .
H50B H 0.1896 0.3151 0.0472 0.075 Uiso 1 1 calc R . .
H50C H 0.3091 0.2945 0.0313 0.075 Uiso 1 1 calc R . .
C53 C -0.1549(7) 0.24906(19) 0.1895(3) 0.050(2) Uani 1 1 d . . .
H53A H -0.1753 0.2423 0.1504 0.060 Uiso 1 1 calc R . .
H53B H -0.2018 0.2693 0.1938 0.060 Uiso 1 1 calc R . .
C54 C -0.2041(8) 0.2235(2) 0.2269(5) 0.075(3) Uani 1 1 d . . .
H54A H -0.2981 0.2205 0.2166 0.112 Uiso 1 1 calc R . .
H54B H -0.1866 0.2303 0.2655 0.112 Uiso 1 1 calc R . .
H54C H -0.1590 0.2033 0.2224 0.112 Uiso 1 1 calc R . .
C55 C 0.2418(6) 0.22499(14) 0.2634(2) 0.0297(12) Uani 1 1 d . . .
H55A H 0.2077 0.2443 0.2799 0.036 Uiso 1 1 calc R . .
H55B H 0.3376 0.2249 0.2737 0.036 Uiso 1 1 calc R . .
C56 C 0.1868(7) 0.19597(16) 0.2892(3) 0.0384(14) Uani 1 1 d . . .
H56A H 0.2074 0.1765 0.2692 0.046 Uiso 1 1 calc R . .
H56B H 0.0909 0.1978 0.2866 0.046 Uiso 1 1 calc R . .
C63 C 0.8839(8) 0.09561(19) 0.2770(4) 0.058(2) Uani 1 1 d . . .
H63A H 0.9362 0.1105 0.2575 0.070 Uiso 1 1 calc R . .
H63B H 0.7947 0.0953 0.2564 0.070 Uiso 1 1 calc R . .
C59 C 0.9371(9) 0.0548(2) 0.2141(3) 0.060(2) Uani 1 1 d . . .
H59A H 0.8447 0.0543 0.1972 0.072 Uiso 1 1 calc R . .
H59B H 0.9802 0.0723 0.1963 0.072 Uiso 1 1 calc R . .
C71 C 1.0820(8) 0.0614(2) 0.3039(3) 0.063(3) Uani 1 1 d . . .
H71A H 1.1166 0.0396 0.3007 0.076 Uiso 1 1 calc R . .
H71B H 1.0811 0.0659 0.3436 0.076 Uiso 1 1 calc R . .
C67 C 0.8657(9) 0.0381(2) 0.3032(4) 0.062(2) Uani 1 1 d . . .
H67A H 0.9086 0.0171 0.3015 0.074 Uiso 1 1 calc R . .
H67B H 0.8708 0.0441 0.3426 0.074 Uiso 1 1 calc R . .
C60 C 0.9991(9) 0.0243(2) 0.2013(3) 0.064(3) Uani 1 1 d . . .
H60A H 0.9718 0.0071 0.2250 0.077 Uiso 1 1 calc R . .
H60B H 1.0951 0.0263 0.2087 0.077 Uiso 1 1 calc R . .
C57 C 0.2477(7) 0.19379(17) 0.3503(3) 0.0418(15) Uani 1 1 d . . .
H57A H 0.3432 0.1914 0.3520 0.050 Uiso 1 1 calc R . .
H57B H 0.2308 0.2140 0.3691 0.050 Uiso 1 1 calc R . .
C58 C 0.1952(9) 0.1663(2) 0.3809(3) 0.059(2) Uani 1 1 d . . .
H58A H 0.2374 0.1662 0.4193 0.088 Uiso 1 1 calc R . .
H58B H 0.2135 0.1462 0.3631 0.088 Uiso 1 1 calc R . .
H58C H 0.1009 0.1688 0.3801 0.088 Uiso 1 1 calc R . .
C72 C 1.1759(8) 0.0855(2) 0.2808(4) 0.063(2) Uani 1 1 d . . .
H72A H 1.1760 0.0813 0.2409 0.075 Uiso 1 1 calc R . .
H72B H 1.1430 0.1074 0.2848 0.075 Uiso 1 1 calc R . .
C68 C 0.7272(10) 0.0347(2) 0.2802(5) 0.077(3) Uani 1 1 d . . .
H68A H 0.7199 0.0280 0.2410 0.093 Uiso 1 1 calc R . .
H68B H 0.6820 0.0554 0.2818 0.093 Uiso 1 1 calc R . .
C73 C 1.3114(10) 0.0833(3) 0.3094(4) 0.077(3) Uani 1 1 d . . .
H73A H 1.3136 0.0902 0.3483 0.092 Uiso 1 1 calc R . .
H73B H 1.3409 0.0609 0.3096 0.092 Uiso 1 1 calc R . .
C64 C 0.8764(10) 0.1086(2) 0.3339(4) 0.068(3) Uani 1 1 d . . .
H64A H 0.9646 0.1085 0.3554 0.082 Uiso 1 1 calc R . .
H64B H 0.8199 0.0946 0.3531 0.082 Uiso 1 1 calc R . .
C65 C 0.8213(9) 0.1432(2) 0.3317(5) 0.072(3) Uani 1 1 d . . .
H65A H 0.8781 0.1571 0.3125 0.087 Uiso 1 1 calc R . .
H65B H 0.7335 0.1432 0.3098 0.087 Uiso 1 1 calc R . .
C61 C 0.9565(10) 0.0162(3) 0.1397(4) 0.072(3) Uani 1 1 d . . .
H61A H 0.8614 0.0123 0.1339 0.087 Uiso 1 1 calc R . .
H61B H 0.9742 0.0348 0.1169 0.087 Uiso 1 1 calc R . .
C66 C 0.8120(11) 0.1569(2) 0.3883(6) 0.094(4) Uani 1 1 d . . .
H66A H 0.7745 0.1783 0.3844 0.141 Uiso 1 1 calc R . .
H66B H 0.8992 0.1580 0.4096 0.141 Uiso 1 1 calc R . .
H66C H 0.7563 0.1432 0.4077 0.141 Uiso 1 1 calc R . .
C74 C 1.4014(11) 0.1034(3) 0.2821(4) 0.092(4) Uani 1 1 d . . .
H74A H 1.4901 0.1012 0.3016 0.137 Uiso 1 1 calc R . .
H74B H 1.3741 0.1257 0.2830 0.137 Uiso 1 1 calc R . .
H74C H 1.3996 0.0965 0.2436 0.137 Uiso 1 1 calc R . .
C62 C 1.0210(14) -0.0108(3) 0.1217(6) 0.107(4) Uani 1 1 d . . .
H62A H 0.9900 -0.0148 0.0826 0.160 Uiso 1 1 calc R . .
H62B H 1.0024 -0.0294 0.1435 0.160 Uiso 1 1 calc R . .
H62C H 1.1152 -0.0069 0.1264 0.160 Uiso 1 1 calc R . .
N9 N 0.9223(7) 0.12375(14) 0.7610(2) 0.0478(15) Uani 1 1 d . . .
C76 C 1.1088(10) 0.0842(2) 0.7821(4) 0.068(3) Uani 1 1 d . . .
H76A H 1.1476 0.0889 0.7481 0.081 Uiso 1 1 calc R . .
H76B H 1.0478 0.0660 0.7744 0.081 Uiso 1 1 calc R . .
C75 C 1.0384(12) 0.1128(2) 0.7998(4) 0.086(4) Uani 1 1 d . . .
H75A H 1.1012 0.1307 0.8056 0.104 Uiso 1 1 calc R . .
H75B H 1.0096 0.1080 0.8360 0.104 Uiso 1 1 calc R . .
C69 C 0.6636(13) 0.0098(3) 0.3135(5) 0.099(4) Uani 1 1 d D . .
H69A H 0.7114 -0.0106 0.3142 0.118 Uiso 1 1 calc R . .
H69B H 0.6633 0.0172 0.3520 0.118 Uiso 1 1 calc R . .
C77 C 1.2173(14) 0.0758(3) 0.8304(5) 0.107(5) Uani 1 1 d . . .
H77A H 1.2786 0.0939 0.8369 0.128 Uiso 1 1 calc R . .
H77B H 1.1775 0.0723 0.8645 0.128 Uiso 1 1 calc R . .
C70 C 0.5435(17) 0.0064(5) 0.2885(8) 0.177(8) Uani 1 1 d DU . .
H70A H 0.4967 -0.0087 0.3091 0.266 Uiso 1 1 calc R . .
H70B H 0.5456 -0.0016 0.2509 0.266 Uiso 1 1 calc R . .
H70C H 0.4990 0.0271 0.2867 0.266 Uiso 1 1 calc R . .
C83 C 0.8753(8) 0.1538(2) 0.7883(3) 0.0526(19) Uani 1 1 d . . .
H83A H 0.8805 0.1498 0.8285 0.063 Uiso 1 1 calc R . .
H83B H 0.9365 0.1714 0.7833 0.063 Uiso 1 1 calc R . .
C84 C 0.7444(8) 0.1645(2) 0.7681(3) 0.057(2) Uani 1 1 d . . .
H84A H 0.6807 0.1480 0.7756 0.069 Uiso 1 1 calc R . .
H84B H 0.7358 0.1679 0.7276 0.069 Uiso 1 1 calc R . .
C79 C 0.8203(10) 0.0979(2) 0.7498(4) 0.071(3) Uani 1 1 d . . .
H79A H 0.7480 0.1070 0.7238 0.086 Uiso 1 1 calc R . .
H79B H 0.8594 0.0807 0.7296 0.086 Uiso 1 1 calc R . .
C80 C 0.7618(12) 0.0826(3) 0.7941(5) 0.097(4) Uani 1 1 d . . .
H80A H 0.7275 0.0991 0.8174 0.116 Uiso 1 1 calc R . .
H80B H 0.8288 0.0702 0.8178 0.116 Uiso 1 1 calc R . .
C82 C 0.536(2) 0.0856(5) 0.7379(10) 0.221(11) Uani 1 1 d DU . .
H82A H 0.4597 0.0735 0.7212 0.332 Uiso 1 1 calc R . .
H82B H 0.5729 0.0974 0.7091 0.332 Uiso 1 1 calc R . .
H82C H 0.5097 0.1006 0.7651 0.332 Uiso 1 1 calc R . .
C78 C 1.2921(13) 0.0459(4) 0.8175(6) 0.119(5) Uani 1 1 d . . .
H78A H 1.3578 0.0409 0.8490 0.179 Uiso 1 1 calc R . .
H78B H 1.3351 0.0497 0.7847 0.179 Uiso 1 1 calc R . .
H78C H 1.2313 0.0280 0.8104 0.179 Uiso 1 1 calc R . .
N7 N 0.2122(5) 0.22765(12) 0.20113(19) 0.0275(10) Uani 1 1 d . . .
N8 N 0.9418(7) 0.06249(19) 0.2744(3) 0.0574(19) Uani 1 1 d . . .
C86 C 0.5887(7) 0.20981(19) 0.7692(3) 0.0479(18) Uani 1 1 d . . .
H86A H 0.5682 0.2297 0.7873 0.072 Uiso 1 1 calc R . .
H86B H 0.5189 0.1943 0.7715 0.072 Uiso 1 1 calc R . .
H86C H 0.5966 0.2140 0.7304 0.072 Uiso 1 1 calc R . .
C85 C 0.7146(8) 0.19670(17) 0.7976(3) 0.0480(17) Uani 1 1 d . . .
H85A H 0.7080 0.1927 0.8371 0.058 Uiso 1 1 calc R . .
H85B H 0.7859 0.2122 0.7953 0.058 Uiso 1 1 calc R . .
C89 C 0.9536(11) 0.1551(2) 0.6137(3) 0.077(3) Uani 1 1 d . . .
H89A H 0.9592 0.1337 0.5971 0.092 Uiso 1 1 calc R . .
H89B H 1.0430 0.1639 0.6208 0.092 Uiso 1 1 calc R . .
C87 C 0.9582(17) 0.1326(2) 0.7070(4) 0.113(6) Uani 1 1 d . . .
H87A H 1.0479 0.1410 0.7155 0.136 Uiso 1 1 calc R . .
H87B H 0.9667 0.1120 0.6881 0.136 Uiso 1 1 calc R . .
C88 C 0.901(2) 0.1518(2) 0.6671(4) 0.163(9) Uani 1 1 d . . .
H88A H 0.8993 0.1735 0.6832 0.195 Uiso 1 1 calc R . .
H88B H 0.8093 0.1448 0.6584 0.195 Uiso 1 1 calc R . .
C81 C 0.6492(14) 0.0602(6) 0.7696(7) 0.189(11) Uani 1 1 d D . .
H81A H 0.6144 0.0481 0.7991 0.227 Uiso 1 1 calc R . .
H81B H 0.6789 0.0451 0.7428 0.227 Uiso 1 1 calc R . .
C90 C 0.8707(3) 0.17649(7) 0.57275(11) 0.144(7) Uani 1 1 d . . .
H90A H 0.9117 0.1785 0.5391 0.216 Uiso 1 1 calc R . .
H90B H 0.8631 0.1976 0.5892 0.216 Uiso 1 1 calc R . .
H90C H 0.7837 0.1671 0.5636 0.216 Uiso 1 1 calc R . .
O16 O 0.0554(3) 0.13931(7) 0.18926(11) 0.0383(10) Uani 1 1 d RD . .
H161 H 0.0982 0.1303 0.1780 0.04(2) Uiso 1 1 d RD . .
H162 H -0.0007 0.1521 0.1684 0.10(4) Uiso 1 1 d RD . .
O17 O 0.1938(3) 0.18564(7) 0.77980(11) 0.0470(13) Uani 1 1 d RD . .
H171 H 0.1520 0.1811 0.7797 0.17(7) Uiso 1 1 d RD . .
H172 H 0.2251 0.1948 0.7822 0.23(9) Uiso 1 1 d RD . .
O18 O 0.9480(3) 0.03172(7) 0.69340(11) 0.0432(11) Uani 1 1 d R . .
H18A H 0.9631 0.0456 0.6823 0.06(3) Uiso 1 1 d R . .
H18B H 0.8730 0.0282 0.6747 0.11(4) Uiso 1 1 d 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'
F F 0.0171 0.0103 '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'
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
C5 Pd1 N2 89.6(2) . . ?
C5 Pd1 N1 89.9(2) . . ?
N2 Pd1 N1 179.4(2) . . ?
C5 Pd1 O5 177.26(19) . . ?
N2 Pd1 O5 87.73(17) . . ?
N1 Pd1 O5 92.72(18) . . ?
C1 N1 C4 111.0(5) . . ?
C1 N1 Pd1 123.7(4) . . ?
C4 N1 Pd1 124.9(4) . . ?
O1 C1 N1 125.0(5) . . ?
O1 C1 C2 124.3(6) . . ?
N1 C1 C2 110.6(5) . . ?
C3 C2 C1 103.5(5) . . ?
C2 C3 C4 104.0(5) . . ?
O2 C4 N1 125.8(5) . . ?
O2 C4 C3 124.5(5) . . ?
N1 C4 C3 109.7(5) . . ?
C10 C5 C6 114.8(5) . . ?
C10 C5 Pd1 122.9(4) . . ?
C6 C5 Pd1 122.3(4) . . ?
F1 C6 C7 116.5(6) . . ?
F1 C6 C5 120.1(5) . . ?
C7 C6 C5 123.4(6) . . ?
F2 C7 C8 119.8(6) . . ?
F2 C7 C6 120.8(6) . . ?
C8 C7 C6 119.4(6) . . ?
F3 C8 C9 121.0(7) . . ?
F3 C8 C7 120.0(6) . . ?
C9 C8 C7 119.1(6) . . ?
F4 C9 C8 119.3(6) . . ?
F4 C9 C10 120.8(6) . . ?
C8 C9 C10 119.8(6) . . ?
F5 C10 C5 120.6(5) . . ?
F5 C10 C9 115.9(5) . . ?
C5 C10 C9 123.5(6) . . ?
C11 N2 C14 111.6(4) . . ?
C11 N2 Pd1 122.8(4) . . ?
C14 N2 Pd1 125.6(4) . . ?
O3 C11 N2 125.7(5) . . ?
O3 C11 C12 124.0(5) . . ?
N2 C11 C12 110.3(5) . . ?
C11 C12 C13 103.9(5) . . ?
C14 C13 C12 104.1(5) . . ?
O4 C14 N2 125.8(5) . . ?
O4 C14 C13 124.3(5) . . ?
N2 C14 C13 109.9(5) . . ?
C19 Pd2 N4 90.3(2) . . ?
C19 Pd2 N3 89.1(2) . . ?
N4 Pd2 N3 177.61(19) . . ?
C19 Pd2 O10 176.7(2) . . ?
N4 Pd2 O10 88.83(18) . . ?
N3 Pd2 O10 91.92(18) . . ?
C15 N3 C18 111.0(5) . . ?
C15 N3 Pd2 124.5(4) . . ?
C18 N3 Pd2 124.5(4) . . ?
O6 C15 N3 125.1(5) . . ?
O6 C15 C16 123.7(5) . . ?
N3 C15 C16 111.1(5) . . ?
C17 C16 C15 103.7(5) . . ?
C16 C17 C18 104.7(5) . . ?
O7 C18 N3 126.0(5) . . ?
O7 C18 C17 124.6(5) . . ?
N3 C18 C17 109.4(5) . . ?
C20 C19 C24 114.3(6) . . ?
C20 C19 Pd2 122.7(5) . . ?
C24 C19 Pd2 123.0(5) . . ?
F6 C20 C19 119.8(5) . . ?
F6 C20 C21 115.8(6) . . ?
C19 C20 C21 124.4(7) . . ?
F7 C21 C22 120.2(7) . . ?
F7 C21 C20 120.7(7) . . ?
C22 C21 C20 119.1(7) . . ?
F8 C22 C21 120.8(9) . . ?
F8 C22 C23 120.2(9) . . ?
C21 C22 C23 118.9(7) . . ?
F9 C23 C22 119.3(8) . . ?
F9 C23 C24 120.8(10) . . ?
C22 C23 C24 119.9(8) . . ?
F10 C24 C19 120.1(7) . . ?
F10 C24 C23 116.7(8) . . ?
C19 C24 C23 123.2(8) . . ?
C28 N4 C25 110.8(5) . . ?
C28 N4 Pd2 124.9(4) . . ?
C25 N4 Pd2 124.3(4) . . ?
O8 C25 N4 125.1(6) . . ?
O8 C25 C26 123.9(6) . . ?
N4 C25 C26 111.0(6) . . ?
C27 C26 C25 103.3(5) . . ?
C26 C27 C28 104.6(5) . . ?
O9 C28 N4 125.1(5) . . ?
O9 C28 C27 124.7(6) . . ?
N4 C28 C27 110.2(5) . . ?
C33 Pd3 N5 89.4(2) . . ?
C33 Pd3 N6 89.5(2) . . ?
N5 Pd3 N6 178.2(2) . . ?
C33 Pd3 O15 177.9(2) . . ?
N5 Pd3 O15 90.34(18) . . ?
N6 Pd3 O15 90.75(18) . . ?
C29 N5 C32 110.5(5) . . ?
C29 N5 Pd3 125.0(4) . . ?
C32 N5 Pd3 124.4(4) . . ?
O11 C29 N5 125.5(5) . . ?
O11 C29 C30 124.5(6) . . ?
N5 C29 C30 110.0(5) . . ?
C31 C30 C29 103.2(5) . . ?
C30 C31 C32 103.3(6) . . ?
O12 C32 N5 125.4(6) . . ?
O12 C32 C31 124.3(7) . . ?
N5 C32 C31 110.3(6) . . ?
C34 C33 C38 115.9(6) . . ?
C34 C33 Pd3 123.2(5) . . ?
C38 C33 Pd3 120.9(5) . . ?
F11 C34 C33 121.2(5) . . ?
F11 C34 C35 115.5(6) . . ?
C33 C34 C35 123.3(6) . . ?
F12 C35 C36 120.2(6) . . ?
F12 C35 C34 120.9(7) . . ?
C36 C35 C34 118.9(7) . . ?
F13 C36 C37 121.0(7) . . ?
F13 C36 C35 119.8(8) . . ?
C37 C36 C35 119.2(6) . . ?
F14 C37 C36 118.7(7) . . ?
F14 C37 C38 121.4(8) . . ?
C36 C37 C38 119.9(7) . . ?
F15 C38 C33 121.4(6) . . ?
F15 C38 C37 115.9(7) . . ?
C33 C38 C37 122.8(8) . . ?
C42 N6 C39 110.8(5) . . ?
C42 N6 Pd3 123.7(4) . . ?
C39 N6 Pd3 125.5(4) . . ?
O13 C39 N6 124.8(6) . . ?
O13 C39 C40 125.1(6) . . ?
N6 C39 C40 110.1(6) . . ?
C39 C40 C41 104.1(5) . . ?
C42 C41 C40 103.4(5) . . ?
O14 C42 N6 126.1(5) . . ?
O14 C42 C41 122.5(6) . . ?
N6 C42 C41 111.4(5) . . ?
C52 C51 N7 115.1(4) . . ?
C47 C48 C49 110.3(5) . . ?
C44 C43 N7 116.8(5) . . ?
N7 C47 C48 115.9(5) . . ?
C43 C44 C45 108.6(5) . . ?
C46 C45 C44 113.9(6) . . ?
C53 C52 C51 110.2(5) . . ?
C50 C49 C48 112.1(6) . . ?
C52 C53 C54 112.7(7) . . ?
N7 C55 C56 116.1(5) . . ?
C55 C56 C57 108.8(5) . . ?
C64 C63 N8 116.1(6) . . ?
C60 C59 N8 115.6(6) . . ?
N8 C71 C72 114.2(6) . . ?
C68 C67 N8 115.4(7) . . ?
C59 C60 C61 108.6(7) . . ?
C58 C57 C56 113.3(6) . . ?
C73 C72 C71 112.8(7) . . ?
C67 C68 C69 109.3(9) . . ?
C74 C73 C72 111.5(8) . . ?
C63 C64 C65 111.7(8) . . ?
C66 C65 C64 113.0(9) . . ?
C62 C61 C60 113.2(9) . . ?
C87 N9 C75 111.6(10) . . ?
C87 N9 C79 105.9(8) . . ?
C75 N9 C79 112.1(7) . . ?
C87 N9 C83 108.4(6) . . ?
C75 N9 C83 104.6(6) . . ?
C79 N9 C83 114.4(7) . . ?
C75 C76 C77 106.9(8) . . ?
C76 C75 N9 116.3(7) . . ?
C70 C69 C68 106.0(15) . . ?
C78 C77 C76 111.3(10) . . ?
C84 C83 N9 116.3(7) . . ?
C83 C84 C85 109.9(7) . . ?
C80 C79 N9 122.0(10) . . ?
C79 C80 C81 110.2(11) . . ?
C55 N7 C47 106.1(4) . . ?
C55 N7 C51 111.1(4) . . ?
C47 N7 C51 111.4(5) . . ?
C55 N7 C43 111.1(5) . . ?
C47 N7 C43 111.5(4) . . ?
C51 N7 C43 105.7(4) . . ?
C59 N8 C63 106.0(6) . . ?
C59 N8 C67 111.1(7) . . ?
C63 N8 C67 111.4(6) . . ?
C59 N8 C71 110.9(6) . . ?
C63 N8 C71 111.3(7) . . ?
C67 N8 C71 106.3(6) . . ?
C86 C85 C84 108.4(7) . . ?
C88 C89 C90 113.0(10) . . ?
C88 C87 N9 131.8(14) . . ?
C87 C88 C89 121.0(15) . . ?
C80 C81 C82 103.4(17) . . ?
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
Pd1 C5 1.985(6) . ?
Pd1 N2 2.016(4) . ?
Pd1 N1 2.039(5) . ?
Pd1 O5 2.122(4) . ?
N1 C1 1.358(7) . ?
N1 C4 1.380(7) . ?
C1 O1 1.226(7) . ?
C1 C2 1.525(8) . ?
C2 C3 1.516(10) . ?
C3 C4 1.524(8) . ?
C4 O2 1.224(7) . ?
C5 C10 1.376(8) . ?
C5 C6 1.389(8) . ?
C6 F1 1.348(7) . ?
C6 C7 1.383(9) . ?
C7 F2 1.352(7) . ?
C7 C8 1.382(10) . ?
C8 F3 1.347(7) . ?
C8 C9 1.370(10) . ?
C9 F4 1.347(7) . ?
C9 C10 1.384(8) . ?
C10 F5 1.351(7) . ?
N2 C11 1.362(7) . ?
N2 C14 1.370(7) . ?
C11 O3 1.221(7) . ?
C11 C12 1.518(7) . ?
C12 C13 1.523(9) . ?
C13 C14 1.520(8) . ?
C14 O4 1.212(7) . ?
Pd2 C19 1.977(6) . ?
Pd2 N4 2.008(5) . ?
Pd2 N3 2.015(5) . ?
Pd2 O10 2.109(4) . ?
N3 C15 1.347(7) . ?
N3 C18 1.389(7) . ?
C15 O6 1.228(7) . ?
C15 C16 1.526(8) . ?
C16 C17 1.508(9) . ?
C17 C18 1.523(8) . ?
C18 O7 1.213(7) . ?
C19 C20 1.367(9) . ?
C19 C24 1.374(10) . ?
C20 F6 1.342(8) . ?
C20 C21 1.395(9) . ?
C21 F7 1.343(9) . ?
C21 C22 1.349(12) . ?
C22 F8 1.345(8) . ?
C22 C23 1.379(15) . ?
C23 F9 1.350(11) . ?
C23 C24 1.384(11) . ?
C24 F10 1.357(10) . ?
N4 C28 1.362(7) . ?
N4 C25 1.368(8) . ?
C25 O8 1.222(8) . ?
C25 C26 1.522(9) . ?
C26 C27 1.512(10) . ?
C27 C28 1.522(9) . ?
C28 O9 1.222(7) . ?
Pd3 C33 1.988(6) . ?
Pd3 N5 2.014(4) . ?
Pd3 N6 2.018(4) . ?
Pd3 O15 2.112(4) . ?
N5 C29 1.366(7) . ?
N5 C32 1.376(8) . ?
C29 O11 1.211(8) . ?
C29 C30 1.527(8) . ?
C30 C31 1.520(12) . ?
C31 C32 1.526(10) . ?
C32 O12 1.212(9) . ?
C33 C34 1.360(9) . ?
C33 C38 1.384(9) . ?
C34 F11 1.356(7) . ?
C34 C35 1.397(9) . ?
C35 F12 1.339(8) . ?
C35 C36 1.384(11) . ?
C36 F13 1.352(8) . ?
C36 C37 1.367(12) . ?
C37 F14 1.353(9) . ?
C37 C38 1.382(10) . ?
C38 F15 1.340(9) . ?
N6 C42 1.362(8) . ?
N6 C39 1.380(7) . ?
C39 O13 1.206(8) . ?
C39 C40 1.525(9) . ?
C40 C41 1.530(10) . ?
C41 C42 1.519(8) . ?
C42 O14 1.223(7) . ?
C51 C52 1.519(8) . ?
C51 N7 1.524(7) . ?
C48 C47 1.519(9) . ?
C48 C49 1.528(9) . ?
C43 C44 1.503(8) . ?
C43 N7 1.532(7) . ?
C47 N7 1.518(7) . ?
C44 C45 1.529(9) . ?
C45 C46 1.517(9) . ?
C52 C53 1.519(8) . ?
C49 C50 1.524(10) . ?
C53 C54 1.541(13) . ?
C55 N7 1.515(7) . ?
C55 C56 1.516(9) . ?
C56 C57 1.542(9) . ?
C63 C64 1.505(13) . ?
C63 N8 1.518(10) . ?
C59 C60 1.483(12) . ?
C59 N8 1.503(10) . ?
C71 N8 1.531(11) . ?
C71 C72 1.559(13) . ?
C67 C68 1.475(14) . ?
C67 N8 1.520(10) . ?
C60 C61 1.547(12) . ?
C57 C58 1.514(10) . ?
C72 C73 1.484(12) . ?
C68 C69 1.525(14) . ?
C73 C74 1.480(15) . ?
C64 C65 1.558(12) . ?
C65 C66 1.513(15) . ?
C61 C62 1.417(14) . ?
N9 C87 1.465(11) . ?
N9 C75 1.499(11) . ?
N9 C79 1.513(12) . ?
N9 C83 1.537(9) . ?
C76 C75 1.500(13) . ?
C76 C77 1.555(14) . ?
C69 C70 1.317(15) . ?
C77 C78 1.529(18) . ?
C83 C84 1.450(11) . ?
C84 C85 1.580(11) . ?
C79 C80 1.460(14) . ?
C80 C81 1.55(2) . ?
C82 C81 1.693(17) . ?
C86 C85 1.496(10) . ?
C89 C88 1.485(15) . ?
C89 C90 1.522(10) . ?
C87 C88 1.340(16) . ?
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
O5 H5A O6 0.84(7) 1.91(7) 2.729(6) 166(6) 1_556
O5 H5B O9 0.79(7) 1.96(8) 2.750(6) 174(7) 1_556
O10 H10A O2 0.77(7) 1.96(8) 2.727(6) 176(7) 1_554
O10 H10B O3 0.72(8) 2.05(8) 2.760(6) 171(8) 1_554
O15 H15A O14 0.75(8) 1.98(8) 2.713(6) 168(7) 3_756
O15 H15B O11 0.78(9) 1.99(10) 2.759(6) 171(9) 3_756
O16 H161 O8 0.67 2.26 2.871(6) 153.4 .
O16 H162 O7 0.90 1.92 2.819(5) 174.0 .
O18 H18A O12 0.67 2.26 2.859(7) 149.4 .
O18 H18B O13 0.86 1.98 2.806(6) 161.1 .
