#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003788.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_7003788
loop_
_publ_author_name
'Liu, Li-Xia'
'Huang, Hai-Ping'
'Li, Xin'
'Sun, Qing-Fu'
'Sun, Cui-Rong'
'Li, Yi-Zhi'
'Yu, Shu-Yan'
_publ_section_title
;
 Coordination molecular hats binding acetonitrile via C--H⋯π
 interactions
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              1544
_journal_page_last               1546
_journal_paper_doi               10.1039/b719605a
_journal_year                    2008
_chemical_formula_moiety
'C93 H87 N12 O15 Pd3, C4 H10 O, 3(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C103 H106 F18 N15 O16 P3 Pd3'
_chemical_formula_weight         2564.14
_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                97.49(2)
_cell_angle_beta                 100.866(8)
_cell_angle_gamma                97.15(2)
_cell_formula_units_Z            2
_cell_length_a                   14.013(3)
_cell_length_b                   18.506(4)
_cell_length_c                   22.193(4)
_cell_measurement_reflns_used    5135
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.11
_cell_volume                     5538(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32622
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         19302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.051P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                13416
_reflns_number_total             19302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719605a.txt
_cod_data_source_block           1993c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7003788
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8285(3) 0.3130(2) 0.91940(17) 0.0556(9) Uani 1 1 d . . .
H1 H 0.8514 0.3508 0.8995 0.067 Uiso 1 1 calc R . .
C2 C 0.7642(3) 0.3270(2) 0.95880(19) 0.0602(10) Uani 1 1 d . . .
H2 H 0.7457 0.3734 0.9658 0.072 Uiso 1 1 calc R . .
C3 C 0.7298(3) 0.2725(2) 0.98630(18) 0.0539(9) Uani 1 1 d . . .
H3 H 0.6849 0.2811 1.0114 0.065 Uiso 1 1 calc R . .
C4 C 0.7587(2) 0.2024(2) 0.97894(18) 0.0517(8) Uani 1 1 d . . .
C5 C 0.7278(3) 0.1438(2) 1.00765(17) 0.0500(8) Uani 1 1 d . . .
C6 C 0.7624(2) 0.07679(18) 0.99653(16) 0.0436(7) Uani 1 1 d . . .
C7 C 0.8270(3) 0.0684(2) 0.95623(16) 0.0498(8) Uani 1 1 d . . .
C8 C 0.8659(3) 0.0012(2) 0.94239(19) 0.0564(9) Uani 1 1 d . . .
H8 H 0.8512 -0.0387 0.9623 0.068 Uiso 1 1 calc R . .
C9 C 0.9246(3) -0.0036(2) 0.89953(19) 0.0572(9) Uani 1 1 d . . .
H9 H 0.9466 -0.0477 0.8880 0.069 Uiso 1 1 calc R . .
C10 C 0.9512(3) 0.0595(2) 0.87313(17) 0.0513(9) Uani 1 1 d . . .
H10 H 0.9937 0.0565 0.8457 0.062 Uiso 1 1 calc R . .
C11 C 0.8572(3) 0.1271(2) 0.9275(2) 0.0584(9) Uani 1 1 d . . .
C12 C 0.8231(3) 0.1941(2) 0.93866(17) 0.0542(9) Uani 1 1 d . . .
C13 C 1.1102(3) -0.0007(2) 0.6478(2) 0.0604(10) Uani 1 1 d . . .
H13 H 1.0978 0.0170 0.6863 0.072 Uiso 1 1 calc R . .
C14 C 1.1295(3) -0.0717(2) 0.6381(2) 0.0567(9) Uani 1 1 d . . .
H14 H 1.1338 -0.1009 0.6693 0.068 Uiso 1 1 calc R . .
C15 C 1.1423(2) -0.0975(2) 0.57839(19) 0.0533(9) Uani 1 1 d . . .
H15 H 1.1520 -0.1462 0.5691 0.064 Uiso 1 1 calc R . .
C16 C 1.1410(3) -0.05225(19) 0.53207(18) 0.0505(8) Uani 1 1 d . . .
C17 C 1.1532(3) -0.07434(19) 0.47021(18) 0.0520(9) Uani 1 1 d . . .
C18 C 1.1519(3) -0.0246(2) 0.42828(18) 0.0535(9) Uani 1 1 d . . .
C19 C 1.1309(3) 0.0466(2) 0.44515(18) 0.0566(9) Uani 1 1 d . . .
C20 C 1.1238(3) 0.0997(2) 0.40455(19) 0.0558(9) Uani 1 1 d . . .
H20 H 1.1308 0.0876 0.3638 0.067 Uiso 1 1 calc R . .
C21 C 1.1070(3) 0.1679(2) 0.4252(2) 0.0662(11) Uani 1 1 d . . .
H21 H 1.1030 0.2025 0.3983 0.079 Uiso 1 1 calc R . .
C22 C 1.0955(2) 0.1881(2) 0.48705(17) 0.0513(8) Uani 1 1 d . . .
H22 H 1.0839 0.2354 0.5004 0.062 Uiso 1 1 calc R . .
C23 C 1.1193(3) 0.06940(19) 0.50684(17) 0.0472(8) Uani 1 1 d . . .
C24 C 1.1213(3) 0.01889(19) 0.54820(17) 0.0494(8) Uani 1 1 d . . .
C25 C 0.8965(2) 0.4583(2) 0.54344(17) 0.0490(8) Uani 1 1 d . . .
H25 H 0.9323 0.4206 0.5348 0.059 Uiso 1 1 calc R . .
C26 C 0.8599(3) 0.4975(2) 0.49569(18) 0.0532(9) Uani 1 1 d . . .
H26 H 0.8717 0.4851 0.4561 0.064 Uiso 1 1 calc R . .
C27 C 0.8070(3) 0.5536(2) 0.50724(18) 0.0509(8) Uani 1 1 d . . .
H27 H 0.7817 0.5796 0.4764 0.061 Uiso 1 1 calc R . .
C28 C 0.7931(3) 0.5698(2) 0.57021(18) 0.0562(9) Uani 1 1 d . . .
C29 C 0.7424(3) 0.6317(2) 0.58923(17) 0.0517(8) Uani 1 1 d . . .
C30 C 0.7249(3) 0.6415(2) 0.64839(18) 0.0523(9) Uani 1 1 d . . .
C31 C 0.7592(3) 0.5984(2) 0.69301(17) 0.0575(9) Uani 1 1 d . . .
C32 C 0.7425(3) 0.6048(2) 0.75270(18) 0.0568(9) Uani 1 1 d . . .
H32 H 0.7069 0.6405 0.7664 0.068 Uiso 1 1 calc R . .
C33 C 0.7781(3) 0.5587(2) 0.7914(2) 0.0617(10) Uani 1 1 d . . .
H33 H 0.7645 0.5609 0.8310 0.074 Uiso 1 1 calc R . .
C34 C 0.8350(3) 0.5085(2) 0.77079(18) 0.0554(9) Uani 1 1 d . . .
H34 H 0.8615 0.4788 0.7983 0.066 Uiso 1 1 calc R . .
C35 C 0.8146(3) 0.5425(2) 0.6742(2) 0.0613(10) Uani 1 1 d . . .
C36 C 0.8288(3) 0.5299(2) 0.61327(19) 0.0601(10) Uani 1 1 d . . .
C37 C 1.1348(3) 0.1902(2) 0.8118(2) 0.0667(11) Uani 1 1 d . . .
C38 C 1.1962(3) 0.2113(2) 0.86595(19) 0.0559(9) Uani 1 1 d . . .
H38 H 1.1734 0.2190 0.9026 0.067 Uiso 1 1 calc R . .
C39 C 1.2978(3) 0.2218(2) 0.86620(19) 0.0574(9) Uani 1 1 d . . .
C40 C 1.3686(3) 0.2455(2) 0.9229(2) 0.0614(10) Uani 1 1 d . . .
H40 H 1.3490 0.2501 0.9608 0.074 Uiso 1 1 calc R . .
C41 C 1.4692(3) 0.2619(2) 0.92043(19) 0.0658(11) Uani 1 1 d . . .
H41 H 1.5149 0.2835 0.9563 0.079 Uiso 1 1 calc R . .
C42 C 1.4986(3) 0.2468(2) 0.86757(18) 0.0575(9) Uani 1 1 d . . .
H42 H 1.5654 0.2543 0.8676 0.069 Uiso 1 1 calc R . .
C43 C 1.4325(3) 0.2202(2) 0.81251(18) 0.0567(9) Uani 1 1 d . . .
H43 H 1.4554 0.2084 0.7763 0.068 Uiso 1 1 calc R . .
C44 C 1.3322(3) 0.2108(2) 0.8104(2) 0.0640(10) Uani 1 1 d . . .
C45 C 1.2639(3) 0.1862(2) 0.75253(19) 0.0569(9) Uani 1 1 d . . .
H45 H 1.2855 0.1761 0.7156 0.068 Uiso 1 1 calc R . .
C46 C 1.1633(3) 0.1776(2) 0.75326(18) 0.0552(9) Uani 1 1 d . . .
C47 C 1.0067(3) 0.1623(2) 0.73254(19) 0.0602(10) Uani 1 1 d . . .
H47 H 0.9423 0.1547 0.7100 0.072 Uiso 1 1 calc R . .
C48 C 1.1570(3) 0.31400(18) 0.63215(15) 0.0463(8) Uani 1 1 d . . .
C49 C 1.2523(3) 0.3147(2) 0.63425(19) 0.0603(10) Uani 1 1 d . . .
H49 H 1.2761 0.2704 0.6267 0.072 Uiso 1 1 calc R . .
C50 C 1.3181(3) 0.3817(2) 0.6477(2) 0.0628(10) Uani 1 1 d . . .
C51 C 1.4210(3) 0.3837(2) 0.65046(17) 0.0528(9) Uani 1 1 d . . .
H51 H 1.4456 0.3401 0.6414 0.063 Uiso 1 1 calc R . .
C52 C 1.4813(3) 0.4462(2) 0.66550(17) 0.0546(9) Uani 1 1 d . . .
H52 H 1.5480 0.4461 0.6669 0.065 Uiso 1 1 calc R . .
C53 C 1.4475(3) 0.5136(2) 0.67965(19) 0.0592(10) Uani 1 1 d . . .
H53 H 1.4916 0.5574 0.6904 0.071 Uiso 1 1 calc R . .
C54 C 1.3521(3) 0.5144(2) 0.6776(2) 0.0674(11) Uani 1 1 d . . .
H54 H 1.3304 0.5589 0.6880 0.081 Uiso 1 1 calc R . .
C55 C 1.2830(3) 0.4487(2) 0.66005(18) 0.0591(9) Uani 1 1 d . . .
C56 C 1.1772(3) 0.4490(2) 0.65691(18) 0.0542(9) Uani 1 1 d . . .
H56 H 1.1518 0.4926 0.6640 0.065 Uiso 1 1 calc R . .
C57 C 1.1193(3) 0.3831(2) 0.64331(16) 0.0501(8) Uani 1 1 d . . .
C58 C 0.9978(3) 0.2926(2) 0.6249(2) 0.0608(10) Uani 1 1 d . . .
H58 H 0.9345 0.2671 0.6196 0.073 Uiso 1 1 calc R . .
C59 C 1.0573(3) 0.4175(2) 0.80589(19) 0.0582(9) Uani 1 1 d . . .
C60 C 1.1305(3) 0.4815(2) 0.8175(2) 0.0602(10) Uani 1 1 d . . .
H60 H 1.1312 0.5150 0.7897 0.072 Uiso 1 1 calc R . .
C61 C 1.2012(3) 0.4912(2) 0.87282(17) 0.0504(8) Uani 1 1 d . . .
C62 C 1.2779(3) 0.5495(2) 0.88440(18) 0.0580(10) Uani 1 1 d . . .
H62 H 1.2798 0.5826 0.8564 0.070 Uiso 1 1 calc R . .
C63 C 1.3516(3) 0.5590(2) 0.93698(19) 0.0594(10) Uani 1 1 d . . .
H63 H 1.4031 0.5980 0.9440 0.071 Uiso 1 1 calc R . .
C64 C 1.3483(3) 0.5102(2) 0.9793(2) 0.0696(12) Uani 1 1 d . . .
H64 H 1.3972 0.5169 1.0151 0.084 Uiso 1 1 calc R . .
C65 C 1.2731(3) 0.4519(2) 0.9685(2) 0.0604(10) Uani 1 1 d . . .
H65 H 1.2715 0.4192 0.9969 0.072 Uiso 1 1 calc R . .
C66 C 1.1991(3) 0.44148(19) 0.91508(18) 0.0545(9) Uani 1 1 d . . .
C67 C 1.1232(3) 0.3788(2) 0.90279(18) 0.0584(9) Uani 1 1 d . . .
H67 H 1.1204 0.3456 0.9307 0.070 Uiso 1 1 calc R . .
C68 C 1.0549(3) 0.3696(2) 0.84854(19) 0.0597(10) Uani 1 1 d . . .
C69 C 0.9337(3) 0.3283(2) 0.7718(2) 0.0597(10) Uani 1 1 d . . .
H69 H 0.8786 0.2988 0.7462 0.072 Uiso 1 1 calc R . .
C70 C 0.5610(3) 0.1126(2) 1.00937(19) 0.0579(9) Uani 1 1 d . . .
H70A H 0.5629 0.0602 1.0074 0.070 Uiso 1 1 calc R . .
H70B H 0.5459 0.1230 0.9672 0.070 Uiso 1 1 calc R . .
C71 C 0.4832(3) 0.1333(2) 1.04260(19) 0.0587(9) Uani 1 1 d . . .
H71A H 0.4998 0.1836 1.0644 0.070 Uiso 1 1 calc R . .
H71B H 0.4199 0.1276 1.0143 0.070 Uiso 1 1 calc R . .
C72 C 0.4148(3) 0.0941(2) 1.12250(16) 0.0516(8) Uani 1 1 d . . .
H72A H 0.3477 0.0838 1.0986 0.062 Uiso 1 1 calc R . .
H72B H 0.4275 0.1441 1.1450 0.062 Uiso 1 1 calc R . .
C73 C 0.4347(3) 0.0389(2) 1.16528(19) 0.0548(9) Uani 1 1 d . . .
H73A H 0.3946 0.0433 1.1963 0.066 Uiso 1 1 calc R . .
H73B H 0.4172 -0.0105 1.1418 0.066 Uiso 1 1 calc R . .
C74 C 0.5963(3) 0.0146(3) 1.1540(2) 0.0692(11) Uani 1 1 d . . .
H74A H 0.5581 -0.0294 1.1276 0.083 Uiso 1 1 calc R . .
H74B H 0.6212 0.0480 1.1284 0.083 Uiso 1 1 calc R . .
C75 C 0.6773(3) -0.0040(2) 1.2005(2) 0.0589(9) Uani 1 1 d . . .
H75A H 0.6740 0.0158 1.2426 0.071 Uiso 1 1 calc R . .
H75B H 0.6769 -0.0568 1.1970 0.071 Uiso 1 1 calc R . .
C76 C 0.7906(3) -0.0159(2) 1.1356(2) 0.0662(11) Uani 1 1 d . . .
H76A H 0.7384 -0.0567 1.1173 0.079 Uiso 1 1 calc R . .
H76B H 0.8497 -0.0352 1.1522 0.079 Uiso 1 1 calc R . .
C77 C 0.8086(4) 0.0332(2) 1.08967(19) 0.0734(12) Uani 1 1 d . . .
H77A H 0.8113 0.0836 1.1094 0.088 Uiso 1 1 calc R . .
H77B H 0.8732 0.0287 1.0812 0.088 Uiso 1 1 calc R . .
C78 C 1.2675(3) -0.1585(2) 0.4653(2) 0.0683(12) Uani 1 1 d . . .
H78A H 1.3002 -0.1320 0.5060 0.082 Uiso 1 1 calc R . .
H78B H 1.3016 -0.1397 0.4350 0.082 Uiso 1 1 calc R . .
C79 C 1.2739(3) -0.2392(2) 0.4635(2) 0.0594(10) Uani 1 1 d . . .
H79A H 1.3416 -0.2454 0.4786 0.071 Uiso 1 1 calc R . .
H79B H 1.2345 -0.2593 0.4907 0.071 Uiso 1 1 calc R . .
C80 C 1.3065(3) -0.3141(2) 0.37575(18) 0.0566(9) Uani 1 1 d . . .
H80A H 1.2741 -0.3635 0.3571 0.068 Uiso 1 1 calc R . .
H80B H 1.3614 -0.3187 0.4081 0.068 Uiso 1 1 calc R . .
C81 C 1.3468(3) -0.2768(2) 0.32588(19) 0.0562(9) Uani 1 1 d . . .
H81A H 1.3955 -0.2345 0.3463 0.067 Uiso 1 1 calc R . .
H81B H 1.3800 -0.3112 0.3037 0.067 Uiso 1 1 calc R . .
C82 C 1.3148(3) -0.2133(2) 0.24170(17) 0.0540(9) Uani 1 1 d . . .
H82A H 1.2729 -0.2282 0.2007 0.065 Uiso 1 1 calc R . .
H82B H 1.3794 -0.2256 0.2393 0.065 Uiso 1 1 calc R . .
C83 C 1.3237(2) -0.12951(18) 0.25929(18) 0.0482(8) Uani 1 1 d . . .
H83A H 1.3666 -0.1138 0.2999 0.058 Uiso 1 1 calc R . .
H83B H 1.3530 -0.1054 0.2294 0.058 Uiso 1 1 calc R . .
C84 C 1.2410(3) -0.0329(2) 0.28677(18) 0.0584(9) Uani 1 1 d . . .
H84A H 1.1820 -0.0138 0.2699 0.070 Uiso 1 1 calc R . .
H84B H 1.2958 -0.0055 0.2744 0.070 Uiso 1 1 calc R . .
C85 C 1.2571(3) -0.0199(2) 0.35559(19) 0.0593(10) Uani 1 1 d . . .
H85A H 1.3073 -0.0471 0.3737 0.071 Uiso 1 1 calc R . .
H85B H 1.2771 0.0321 0.3719 0.071 Uiso 1 1 calc R . .
C86 C 0.6129(3) 0.6837(2) 0.52473(19) 0.0562(9) Uani 1 1 d . . .
H86A H 0.6049 0.6991 0.4842 0.067 Uiso 1 1 calc R . .
H86B H 0.6005 0.7237 0.5536 0.067 Uiso 1 1 calc R . .
C87 C 0.5382(3) 0.6196(2) 0.5212(2) 0.0624(11) Uani 1 1 d . . .
H87A H 0.5513 0.5785 0.4937 0.075 Uiso 1 1 calc R . .
H87B H 0.5424 0.6056 0.5621 0.075 Uiso 1 1 calc R . .
C88 C 0.3793(3) 0.6211(2) 0.5430(2) 0.0677(12) Uani 1 1 d . . .
H88A H 0.3872 0.5741 0.5566 0.081 Uiso 1 1 calc R . .
H88B H 0.3106 0.6199 0.5244 0.081 Uiso 1 1 calc R . .
C89 C 0.4124(3) 0.6845(2) 0.59926(18) 0.0586(9) Uani 1 1 d . . .
H89A H 0.3661 0.6789 0.6264 0.070 Uiso 1 1 calc R . .
H89B H 0.4756 0.6772 0.6221 0.070 Uiso 1 1 calc R . .
C90 C 0.4324(3) 0.8210(2) 0.6338(2) 0.0674(11) Uani 1 1 d . . .
H90A H 0.4268 0.8060 0.6734 0.081 Uiso 1 1 calc R . .
H90B H 0.3801 0.8494 0.6220 0.081 Uiso 1 1 calc R . .
C91 C 0.5305(3) 0.86883(19) 0.64077(18) 0.0558(10) Uani 1 1 d . . .
H91A H 0.5306 0.8877 0.6020 0.067 Uiso 1 1 calc R . .
H91B H 0.5331 0.9109 0.6724 0.067 Uiso 1 1 calc R . .
C92 C 0.6631(3) 0.8192(2) 0.71269(18) 0.0554(9) Uani 1 1 d . . .
H92A H 0.6131 0.7964 0.7321 0.066 Uiso 1 1 calc R . .
H92B H 0.7014 0.8615 0.7412 0.066 Uiso 1 1 calc R . .
C93 C 0.7290(3) 0.7640(2) 0.69366(18) 0.0570(9) Uani 1 1 d . . .
H93A H 0.7640 0.7821 0.6635 0.068 Uiso 1 1 calc R . .
H93B H 0.7770 0.7584 0.7297 0.068 Uiso 1 1 calc R . .
C94 C 0.9475(3) 0.53500(19) 0.92744(19) 0.0561(9) Uani 1 1 d . . .
C95 C 1.0228(3) 0.5968(2) 0.93155(19) 0.0599(10) Uani 1 1 d . . .
H95A H 1.0632 0.5852 0.9023 0.090 Uiso 1 1 calc R . .
H95B H 1.0625 0.6074 0.9728 0.090 Uiso 1 1 calc R . .
H95C H 0.9928 0.6390 0.9223 0.090 Uiso 1 1 calc R . .
H97A H 1.413(4) 0.458(3) 0.847(2) 0.090 Uiso 1 1 d . . .
H97B H 1.401(4) 0.371(3) 0.843(2) 0.090 Uiso 1 1 d . . .
H97C H 1.392(4) 0.408(3) 0.782(3) 0.090 Uiso 1 1 d . . .
C96 C 1.5373(3) 0.4136(2) 0.8290(2) 0.0598(10) Uani 1 1 d . . .
C97 C 1.4297(3) 0.4134(2) 0.8254(2) 0.0619(10) Uani 1 1 d . . .
C98 C 1.0029(3) 0.1327(2) 0.2287(2) 0.0604(10) Uani 1 1 d . . .
C99 C 0.9804(3) 0.2020(2) 0.20593(18) 0.0595(10) Uani 1 1 d . . .
H99A H 1.0300 0.2196 0.1846 0.089 Uiso 1 1 calc R . .
H99B H 0.9791 0.2386 0.2405 0.089 Uiso 1 1 calc R . .
H99C H 0.9174 0.1927 0.1779 0.089 Uiso 1 1 calc R . .
C100 C 0.4096(3) 0.3477(2) 0.1412(2) 0.0704(12) Uani 1 1 d . . .
H10A H 0.4350 0.3533 0.1045 0.106 Uiso 1 1 calc R . .
H10B H 0.3972 0.3946 0.1595 0.106 Uiso 1 1 calc R . .
H10C H 0.3494 0.3135 0.1303 0.106 Uiso 1 1 calc R . .
C101 C 0.4861(3) 0.3181(2) 0.18855(18) 0.0598(10) Uani 1 1 d . . .
H10D H 0.5054 0.3550 0.2257 0.072 Uiso 1 1 calc R . .
H10E H 0.4527 0.2745 0.2001 0.072 Uiso 1 1 calc R . .
C102 C 0.6402(3) 0.2616(2) 0.20984(18) 0.0530(9) Uani 1 1 d . . .
H10F H 0.6062 0.2138 0.2134 0.064 Uiso 1 1 calc R . .
H10G H 0.6613 0.2902 0.2511 0.064 Uiso 1 1 calc R . .
C103 C 0.7296(3) 0.2515(2) 0.18110(19) 0.0528(9) Uani 1 1 d . . .
H10H H 0.7734 0.2266 0.2068 0.079 Uiso 1 1 calc R . .
H10I H 0.7633 0.2989 0.1780 0.079 Uiso 1 1 calc R . .
H10J H 0.7084 0.2228 0.1404 0.079 Uiso 1 1 calc R . .
F1 F 0.95983(15) 0.39040(11) 0.41908(10) 0.0550(5) Uani 1 1 d . . .
F2 F 1.02009(15) 0.30955(10) 0.35681(9) 0.0514(5) Uani 1 1 d . . .
F3 F 0.91742(15) 0.26831(12) 0.41680(10) 0.0557(5) Uani 1 1 d . . .
F4 F 0.80764(15) 0.33846(11) 0.37520(9) 0.0538(5) Uani 1 1 d . . .
F5 F 0.90982(15) 0.37453(11) 0.31411(9) 0.0525(5) Uani 1 1 d . . .
F6 F 0.86769(15) 0.25411(11) 0.31329(10) 0.0530(5) Uani 1 1 d . . .
F7 F 0.88167(15) 0.71325(11) 0.89205(10) 0.0552(5) Uani 1 1 d . . .
F8 F 0.93931(15) 0.74419(12) 0.99756(10) 0.0572(5) Uani 1 1 d . . .
F9 F 0.77781(16) 0.73292(12) 0.95520(10) 0.0575(5) Uani 1 1 d . . .
F10 F 0.81655(15) 0.81814(11) 0.89196(9) 0.0499(5) Uani 1 1 d . . .
F11 F 0.97463(15) 0.82667(11) 0.93574(9) 0.0512(5) Uani 1 1 d . . .
F12 F 0.86651(16) 0.84447(11) 0.99611(9) 0.0534(5) Uani 1 1 d . . .
F13 F 0.36148(15) 0.04462(11) 0.53380(10) 0.0550(5) Uani 1 1 d . . .
F14 F 0.49573(15) 0.05228(10) 0.60983(9) 0.0514(5) Uani 1 1 d . . .
F15 F 0.31355(15) 0.13710(12) 0.59072(10) 0.0557(5) Uani 1 1 d . . .
F16 F 0.34131(15) 0.03779(11) 0.63062(10) 0.0541(5) Uani 1 1 d . . .
F17 F 0.46643(15) 0.15595(11) 0.56872(9) 0.0525(5) Uani 1 1 d . . .
F18 F 0.44748(15) 0.14331(11) 0.66639(9) 0.0529(5) Uani 1 1 d . . .
N1 N 0.8584(3) 0.2486(2) 0.90912(18) 0.0715(10) Uani 1 1 d . . .
N2 N 0.9196(3) 0.12029(19) 0.88522(15) 0.0633(8) Uani 1 1 d . . .
N3 N 1.1082(2) 0.04368(16) 0.60625(16) 0.0577(8) Uani 1 1 d . . .
N4 N 1.1013(2) 0.13910(16) 0.52547(15) 0.0559(8) Uani 1 1 d . . .
N5 N 0.8806(3) 0.47457(17) 0.59983(16) 0.0588(8) Uani 1 1 d . . .
N6 N 0.8533(2) 0.50048(18) 0.71517(16) 0.0601(8) Uani 1 1 d . . .
N7 N 0.9761(3) 0.31346(18) 0.82492(16) 0.0604(8) Uani 1 1 d . . .
N8 N 1.0306(2) 0.17683(19) 0.79640(16) 0.0618(8) Uani 1 1 d . . .
N9 N 1.0831(2) 0.16002(17) 0.70633(15) 0.0565(8) Uani 1 1 d . . .
N10 N 1.0752(2) 0.25938(17) 0.62048(15) 0.0554(7) Uani 1 1 d . . .
N11 N 1.0185(3) 0.36483(18) 0.63744(17) 0.0630(8) Uani 1 1 d . . .
N12 N 0.9781(3) 0.3914(2) 0.75749(17) 0.0674(9) Uani 1 1 d . . .
N13 N 0.8850(3) 0.48460(19) 0.92129(16) 0.0626(8) Uani 1 1 d . . .
N14 N 1.6129(2) 0.41133(17) 0.82559(16) 0.0588(8) Uani 1 1 d . . .
N15 N 1.0131(2) 0.07783(17) 0.24200(14) 0.0504(7) Uani 1 1 d . . .
O1 O 0.65490(18) 0.15306(13) 1.04079(12) 0.0521(6) Uani 1 1 d . . .
O2 O 0.48365(19) 0.08228(13) 1.08412(11) 0.0524(6) Uani 1 1 d . . .
O3 O 0.53745(19) 0.05098(14) 1.19557(12) 0.0546(6) Uani 1 1 d . . .
O4 O 0.76251(19) 0.03251(13) 1.18201(13) 0.0561(6) Uani 1 1 d . . .
O5 O 0.74204(19) 0.02263(14) 1.03260(12) 0.0556(6) Uani 1 1 d . . .
O6 O 1.16710(19) -0.14508(14) 0.45207(13) 0.0589(7) Uani 1 1 d . . .
O7 O 1.2405(2) -0.27752(17) 0.40305(13) 0.0701(8) Uani 1 1 d . . .
O8 O 1.2765(2) -0.25364(14) 0.28326(12) 0.0570(6) Uani 1 1 d . . .
O9 O 1.23135(18) -0.10824(14) 0.26050(12) 0.0550(6) Uani 1 1 d . . .
O10 O 1.1622(2) -0.04660(14) 0.36867(13) 0.0635(7) Uani 1 1 d . . .
O11 O 0.71278(18) 0.67308(14) 0.54359(12) 0.0527(6) Uani 1 1 d . . .
O12 O 0.43927(18) 0.63434(13) 0.49850(11) 0.0494(6) Uani 1 1 d . . .
O13 O 0.42129(19) 0.75772(14) 0.58848(12) 0.0580(6) Uani 1 1 d . . .
O14 O 0.62101(18) 0.83940(13) 0.65629(11) 0.0496(6) Uani 1 1 d . . .
O15 O 0.67059(18) 0.69496(15) 0.66750(12) 0.0579(6) Uani 1 1 d . . .
O16 O 0.57478(18) 0.29923(14) 0.17080(12) 0.0558(6) Uani 1 1 d . . .
P1 P 0.91214(7) 0.32216(6) 0.36627(5) 0.0540(2) Uani 1 1 d . . .
P2 P 0.87574(7) 0.77885(5) 0.94349(4) 0.0497(2) Uani 1 1 d . . .
P3 P 0.40537(7) 0.09517(6) 0.59867(5) 0.0540(2) Uani 1 1 d . . .
Pd1 Pd 0.94738(3) 0.215728(19) 0.852994(16) 0.06387(9) Uani 1 1 d . . .
Pd2 Pd 1.08775(2) 0.151453(15) 0.615579(14) 0.04952(8) Uani 1 1 d . . .
Pd3 Pd 0.93428(2) 0.431116(16) 0.677266(15) 0.05735(8) 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'
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
_geom_angle_publ_flag
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 122.6(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C12 120.2(3) . . ?
C5 C4 C3 125.5(3) . . ?
C12 C4 C3 114.3(3) . . ?
O1 C5 C4 116.9(3) . . ?
O1 C5 C6 122.9(3) . . ?
C4 C5 C6 119.8(3) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 O5 118.6(3) . . ?
C7 C6 O5 120.7(3) . . ?
C11 C7 C6 119.8(3) . . ?
C11 C7 C8 116.8(3) . . ?
C6 C7 C8 123.4(3) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.0(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 123.0(3) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C7 C11 C12 120.3(4) . . ?
C7 C11 N2 121.7(3) . . ?
C12 C11 N2 118.0(3) . . ?
N1 C12 C4 124.4(3) . . ?
N1 C12 C11 115.8(3) . . ?
C4 C12 C11 119.8(4) . . ?
N3 C13 C14 124.1(4) . . ?
N3 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C13 C14 C15 116.0(4) . . ?
C13 C14 H14 122.0 . . ?
C15 C14 H14 122.0 . . ?
C14 C15 C16 122.1(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C24 C16 C15 115.9(4) . . ?
C24 C16 C17 118.4(3) . . ?
C15 C16 C17 125.6(3) . . ?
O6 C17 C18 119.5(3) . . ?
O6 C17 C16 119.7(3) . . ?
C18 C17 C16 120.8(3) . . ?
O10 C18 C17 120.4(3) . . ?
O10 C18 C19 119.5(3) . . ?
C17 C18 C19 119.8(3) . . ?
C18 C19 C20 123.6(3) . . ?
C18 C19 C23 119.7(4) . . ?
C20 C19 C23 116.7(3) . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.6(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
N4 C22 C21 119.4(3) . . ?
N4 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
N4 C23 C24 119.2(3) . . ?
N4 C23 C19 121.3(3) . . ?
C24 C23 C19 119.5(3) . . ?
N3 C24 C23 116.7(3) . . ?
N3 C24 C16 121.7(3) . . ?
C23 C24 C16 121.5(3) . . ?
N5 C25 C26 120.9(3) . . ?
N5 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 116.1(3) . . ?
C26 C27 H27 122.0 . . ?
C28 C27 H27 122.0 . . ?
C36 C28 C27 120.3(4) . . ?
C36 C28 C29 118.5(4) . . ?
C27 C28 C29 121.1(3) . . ?
C30 C29 O11 125.8(3) . . ?
C30 C29 C28 118.7(3) . . ?
O11 C29 C28 115.4(3) . . ?
C29 C30 O15 121.5(3) . . ?
C29 C30 C31 122.8(3) . . ?
O15 C30 C31 115.8(3) . . ?
C32 C31 C30 125.4(4) . . ?
C32 C31 C35 117.8(3) . . ?
C30 C31 C35 116.8(3) . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 118.8(4) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
N6 C34 C33 123.7(3) . . ?
N6 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
N6 C35 C36 118.8(3) . . ?
N6 C35 C31 120.4(3) . . ?
C36 C35 C31 120.8(3) . . ?
C28 C36 N5 121.7(4) . . ?
C28 C36 C35 122.1(4) . . ?
N5 C36 C35 116.2(3) . . ?
C38 C37 N8 130.9(4) . . ?
C38 C37 C46 124.9(4) . . ?
N8 C37 C46 104.1(3) . . ?
C37 C38 C39 117.6(4) . . ?
C37 C38 H38 121.2 . . ?
C39 C38 H38 121.2 . . ?
C44 C39 C38 121.0(4) . . ?
C44 C39 C40 118.2(4) . . ?
C38 C39 C40 120.8(4) . . ?
C41 C40 C39 118.9(4) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 121.6(4) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C44 120.8(4) . . ?
C42 C43 C96 65.6(2) . . ?
C44 C43 C96 112.2(2) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C96 C43 H43 92.1 . . ?
C43 C44 C39 119.4(4) . . ?
C43 C44 C45 120.4(4) . . ?
C39 C44 C45 120.0(4) . . ?
C46 C45 C44 117.9(4) . . ?
C46 C45 H45 121.1 . . ?
C44 C45 H45 121.1 . . ?
N9 C46 C45 131.0(3) . . ?
N9 C46 C37 110.6(3) . . ?
C45 C46 C37 118.4(4) . . ?
N9 C47 N8 113.9(3) . . ?
N9 C47 H47 123.0 . . ?
N8 C47 H47 123.0 . . ?
C49 C48 N10 135.0(3) . . ?
C49 C48 C57 119.8(3) . . ?
N10 C48 C57 105.3(2) . . ?
C48 C49 C50 120.9(4) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C55 C50 C49 119.9(3) . . ?
C55 C50 C51 118.2(3) . . ?
C49 C50 C51 121.9(3) . . ?
C52 C51 C50 120.9(3) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C53 121.5(4) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 121.4(4) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C50 C55 C54 118.3(3) . . ?
C50 C55 C56 119.8(3) . . ?
C54 C55 C56 121.9(4) . . ?
C57 C56 C55 116.7(3) . . ?
C57 C56 H56 121.6 . . ?
C55 C56 H56 121.6 . . ?
C56 C57 N11 130.8(3) . . ?
C56 C57 C48 122.8(3) . . ?
N11 C57 C48 106.4(2) . . ?
N11 C58 N10 113.9(3) . . ?
N11 C58 H58 123.1 . . ?
N10 C58 H58 123.1 . . ?
N12 C59 C68 106.8(3) . . ?
N12 C59 C60 132.0(3) . . ?
C68 C59 C60 121.2(4) . . ?
C61 C60 C59 116.6(4) . . ?
C61 C60 H60 121.7 . . ?
C59 C60 H60 121.7 . . ?
C62 C61 C66 119.2(4) . . ?
C62 C61 C60 119.0(4) . . ?
C66 C61 C60 121.7(4) . . ?
C63 C62 C61 120.9(4) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 119.7(4) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C65 C64 C63 120.2(4) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.3(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 119.7(4) . . ?
C65 C66 C67 120.0(4) . . ?
C61 C66 C67 120.3(4) . . ?
C68 C67 C66 117.5(4) . . ?
C68 C67 H67 121.2 . . ?
C66 C67 H67 121.2 . . ?
C67 C68 C59 122.7(4) . . ?
C67 C68 N7 129.1(4) . . ?
C59 C68 N7 108.1(3) . . ?
N7 C69 N12 112.9(3) . . ?
N7 C69 H69 123.6 . . ?
N12 C69 H69 123.6 . . ?
O1 C70 C71 110.4(3) . . ?
O1 C70 H70A 109.6 . . ?
C71 C70 H70A 109.6 . . ?
O1 C70 H70B 109.6 . . ?
C71 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
O2 C71 C70 101.5(3) . . ?
O2 C71 H71A 111.5 . . ?
C70 C71 H71A 111.5 . . ?
O2 C71 H71B 111.5 . . ?
C70 C71 H71B 111.5 . . ?
H71A C71 H71B 109.3 . . ?
O2 C72 C73 100.8(3) . . ?
O2 C72 H72A 111.6 . . ?
C73 C72 H72A 111.6 . . ?
O2 C72 H72B 111.6 . . ?
C73 C72 H72B 111.6 . . ?
H72A C72 H72B 109.4 . . ?
O3 C73 C72 110.5(3) . . ?
O3 C73 H73A 109.6 . . ?
C72 C73 H73A 109.6 . . ?
O3 C73 H73B 109.6 . . ?
C72 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
C75 C74 O3 101.2(3) . . ?
C75 C74 H74A 111.5 . . ?
O3 C74 H74A 111.5 . . ?
C75 C74 H74B 111.5 . . ?
O3 C74 H74B 111.5 . . ?
H74A C74 H74B 109.3 . . ?
O4 C75 C74 100.7(3) . . ?
O4 C75 H75A 111.6 . . ?
C74 C75 H75A 111.6 . . ?
O4 C75 H75B 111.6 . . ?
C74 C75 H75B 111.6 . . ?
H75A C75 H75B 109.4 . . ?
O4 C76 C77 102.2(3) . . ?
O4 C76 H76A 111.3 . . ?
C77 C76 H76A 111.3 . . ?
O4 C76 H76B 111.3 . . ?
C77 C76 H76B 111.3 . . ?
H76A C76 H76B 109.2 . . ?
O5 C77 C76 118.5(4) . . ?
O5 C77 H77A 107.7 . . ?
C76 C77 H77A 107.7 . . ?
O5 C77 H77B 107.7 . . ?
C76 C77 H77B 107.7 . . ?
H77A C77 H77B 107.1 . . ?
O6 C78 C79 112.0(3) . . ?
O6 C78 H78A 109.2 . . ?
C79 C78 H78A 109.2 . . ?
O6 C78 H78B 109.2 . . ?
C79 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
O7 C79 C78 110.7(3) . . ?
O7 C79 H79A 109.5 . . ?
C78 C79 H79A 109.5 . . ?
O7 C79 H79B 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 108.1 . . ?
O7 C80 C81 115.2(3) . . ?
O7 C80 H80A 108.5 . . ?
C81 C80 H80A 108.5 . . ?
O7 C80 H80B 108.5 . . ?
C81 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
O8 C81 C80 114.5(3) . . ?
O8 C81 H81A 108.6 . . ?
C80 C81 H81A 108.6 . . ?
O8 C81 H81B 108.6 . . ?
C80 C81 H81B 108.6 . . ?
H81A C81 H81B 107.6 . . ?
O8 C82 C83 114.2(3) . . ?
O8 C82 H82A 108.7 . . ?
C83 C82 H82A 108.7 . . ?
O8 C82 H82B 108.7 . . ?
C83 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
O9 C83 C82 111.0(3) . . ?
O9 C83 H83A 109.4 . . ?
C82 C83 H83A 109.4 . . ?
O9 C83 H83B 109.4 . . ?
C82 C83 H83B 109.4 . . ?
H83A C83 H83B 108.0 . . ?
O9 C84 C85 113.9(3) . . ?
O9 C84 H84A 108.8 . . ?
C85 C84 H84A 108.8 . . ?
O9 C84 H84B 108.8 . . ?
C85 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
O10 C85 C84 104.4(3) . . ?
O10 C85 H85A 110.9 . . ?
C84 C85 H85A 110.9 . . ?
O10 C85 H85B 110.9 . . ?
C84 C85 H85B 110.9 . . ?
H85A C85 H85B 108.9 . . ?
O11 C86 C87 116.1(3) . . ?
O11 C86 H86A 108.3 . . ?
C87 C86 H86A 108.3 . . ?
O11 C86 H86B 108.3 . . ?
C87 C86 H86B 108.3 . . ?
H86A C86 H86B 107.4 . . ?
O12 C87 C86 112.2(3) . . ?
O12 C87 H87A 109.2 . . ?
C86 C87 H87A 109.2 . . ?
O12 C87 H87B 109.2 . . ?
C86 C87 H87B 109.2 . . ?
H87A C87 H87B 107.9 . . ?
O12 C88 C89 108.1(2) . . ?
O12 C88 H88A 110.1 . . ?
C89 C88 H88A 110.1 . . ?
O12 C88 H88B 110.1 . . ?
C89 C88 H88B 110.1 . . ?
H88A C88 H88B 108.4 . . ?
O13 C89 C88 119.2(3) . . ?
O13 C89 H89A 107.5 . . ?
C88 C89 H89A 107.5 . . ?
O13 C89 H89B 107.5 . . ?
C88 C89 H89B 107.5 . . ?
H89A C89 H89B 107.0 . . ?
O13 C90 C91 111.6(3) . . ?
O13 C90 H90A 109.3 . . ?
C91 C90 H90A 109.3 . . ?
O13 C90 H90B 109.3 . . ?
C91 C90 H90B 109.3 . . ?
H90A C90 H90B 108.0 . . ?
O14 C91 C90 120.8(3) . . ?
O14 C91 H91A 107.1 . . ?
C90 C91 H91A 107.1 . . ?
O14 C91 H91B 107.1 . . ?
C90 C91 H91B 107.1 . . ?
H91A C91 H91B 106.8 . . ?
O14 C92 C93 103.3(3) . . ?
O14 C92 H92A 111.1 . . ?
C93 C92 H92A 111.1 . . ?
O14 C92 H92B 111.1 . . ?
C93 C92 H92B 111.1 . . ?
H92A C92 H92B 109.1 . . ?
O15 C93 C92 109.6(3) . . ?
O15 C93 H93A 109.8 . . ?
C92 C93 H93A 109.8 . . ?
O15 C93 H93B 109.8 . . ?
C92 C93 H93B 109.8 . . ?
H93A C93 H93B 108.2 . . ?
N13 C94 C95 177.0(4) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N14 C96 C97 173.1(4) . . ?
N14 C96 C43 103.3(2) . . ?
C97 C96 C43 74.9(2) . . ?
C96 C97 H97A 115(3) . . ?
C96 C97 H97B 111(3) . . ?
H97A C97 H97B 107(4) . . ?
C96 C97 H97C 113(3) . . ?
H97A C97 H97C 105(4) . . ?
H97B C97 H97C 106(4) . . ?
N15 C98 C99 174.1(4) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O16 C101 C100 119.2(3) . . ?
O16 C101 H10D 107.5 . . ?
C100 C101 H10D 107.5 . . ?
O16 C101 H10E 107.5 . . ?
C100 C101 H10E 107.5 . . ?
H10D C101 H10E 107.0 . . ?
O16 C102 C103 109.1(3) . . ?
O16 C102 H10F 109.9 . . ?
C103 C102 H10F 109.9 . . ?
O16 C102 H10G 109.9 . . ?
C103 C102 H10G 109.9 . . ?
H10F C102 H10G 108.3 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C102 C103 H10J 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
C1 N1 C12 117.2(3) . . ?
C1 N1 Pd1 129.5(2) . . ?
C12 N1 Pd1 113.2(2) . . ?
C10 N2 C11 119.9(3) . . ?
C10 N2 Pd1 129.4(2) . . ?
C11 N2 Pd1 110.7(2) . . ?
C13 N3 C24 120.0(2) . . ?
C13 N3 Pd2 128.4(2) . . ?
C24 N3 Pd2 111.63(19) . . ?
C22 N4 C23 121.2(2) . . ?
C22 N4 Pd2 128.40(19) . . ?
C23 N4 Pd2 110.36(19) . . ?
C25 N5 C36 120.3(2) . . ?
C25 N5 Pd3 127.8(2) . . ?
C36 N5 Pd3 111.7(2) . . ?
C34 N6 C35 119.2(3) . . ?
C34 N6 Pd3 129.3(2) . . ?
C35 N6 Pd3 111.5(2) . . ?
C69 N7 C68 106.3(3) . . ?
C69 N7 Pd1 123.4(2) . . ?
C68 N7 Pd1 128.8(2) . . ?
C47 N8 C37 105.2(3) . . ?
C47 N8 Pd1 126.9(2) . . ?
C37 N8 Pd1 122.8(2) . . ?
C47 N9 C46 106.0(2) . . ?
C47 N9 Pd2 128.9(2) . . ?
C46 N9 Pd2 124.3(2) . . ?
C58 N10 C48 107.3(2) . . ?
C58 N10 Pd2 129.6(2) . . ?
C48 N10 Pd2 122.0(2) . . ?
C58 N11 C57 107.1(2) . . ?
C58 N11 Pd3 124.3(2) . . ?
C57 N11 Pd3 123.7(2) . . ?
C69 N12 C59 105.9(3) . . ?
C69 N12 Pd3 124.1(2) . . ?
C59 N12 Pd3 129.9(2) . . ?
C5 O1 C70 112.92(17) . . ?
C71 O2 C72 110.7(2) . . ?
C73 O3 C74 110.1(2) . . ?
C76 O4 C75 109.6(3) . . ?
C6 O5 C77 112.48(18) . . ?
C17 O6 C78 115.49(18) . . ?
C80 O7 C79 117.8(2) . . ?
C81 O8 C82 114.2(2) . . ?
C83 O9 C84 111.0(2) . . ?
C18 O10 C85 114.93(18) . . ?
C29 O11 C86 122.69(17) . . ?
C88 O12 C87 110.0(3) . . ?
C89 O13 C90 126.0(3) . . ?
C92 O14 C91 128.4(2) . . ?
C30 O15 C93 113.31(17) . . ?
C101 O16 C102 120.5(3) . . ?
F4 P1 F6 92.98(11) . . ?
F4 P1 F1 88.63(12) . . ?
F6 P1 F1 178.37(13) . . ?
F4 P1 F3 91.89(12) . . ?
F6 P1 F3 89.91(12) . . ?
F1 P1 F3 90.30(12) . . ?
F4 P1 F5 90.21(12) . . ?
F6 P1 F5 88.96(12) . . ?
F1 P1 F5 90.77(12) . . ?
F3 P1 F5 177.66(13) . . ?
F4 P1 F2 177.28(13) . . ?
F6 P1 F2 88.69(11) . . ?
F1 P1 F2 89.69(11) . . ?
F3 P1 F2 90.25(12) . . ?
F5 P1 F2 87.68(12) . . ?
F7 P2 F10 90.29(12) . . ?
F7 P2 F11 93.58(12) . . ?
F10 P2 F11 88.28(11) . . ?
F7 P2 F9 89.14(12) . . ?
F10 P2 F9 93.30(12) . . ?
F11 P2 F9 176.85(13) . . ?
F7 P2 F12 178.26(13) . . ?
F10 P2 F12 89.63(11) . . ?
F11 P2 F12 88.15(12) . . ?
F9 P2 F12 89.13(12) . . ?
F7 P2 F8 92.45(12) . . ?
F10 P2 F8 176.39(13) . . ?
F11 P2 F8 89.20(12) . . ?
F9 P2 F8 89.09(12) . . ?
F12 P2 F8 87.70(12) . . ?
F14 P3 F15 177.05(13) . . ?
F14 P3 F13 91.21(12) . . ?
F15 P3 F13 90.38(12) . . ?
F14 P3 F18 88.41(11) . . ?
F15 P3 F18 89.87(12) . . ?
F13 P3 F18 177.02(13) . . ?
F14 P3 F17 91.20(12) . . ?
F15 P3 F17 91.19(12) . . ?
F13 P3 F17 93.38(12) . . ?
F18 P3 F17 89.58(12) . . ?
F14 P3 F16 91.33(12) . . ?
F15 P3 F16 86.22(12) . . ?
F13 P3 F16 88.56(12) . . ?
F18 P3 F16 88.49(12) . . ?
F17 P3 F16 176.78(13) . . ?
N8 Pd1 N7 87.24(14) . . ?
N8 Pd1 N2 94.73(14) . . ?
N7 Pd1 N2 177.32(14) . . ?
N8 Pd1 N1 176.39(15) . . ?
N7 Pd1 N1 95.86(15) . . ?
N2 Pd1 N1 82.23(15) . . ?
N9 Pd2 N10 88.47(13) . . ?
N9 Pd2 N4 175.77(13) . . ?
N10 Pd2 N4 94.29(13) . . ?
N9 Pd2 N3 94.99(13) . . ?
N10 Pd2 N3 175.50(13) . . ?
N4 Pd2 N3 82.10(13) . . ?
N6 Pd3 N12 93.89(14) . . ?
N6 Pd3 N11 177.53(13) . . ?
N12 Pd3 N11 87.77(15) . . ?
N6 Pd3 N5 81.32(13) . . ?
N12 Pd3 N5 174.99(14) . . ?
N11 Pd3 N5 97.07(13) . . ?
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 N1 1.319(4) . ?
C1 C2 1.393(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.333(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(5) . ?
C4 C12 1.393(5) . ?
C5 O1 1.381(4) . ?
C5 C6 1.395(5) . ?
C6 C7 1.396(5) . ?
C6 O5 1.397(3) . ?
C7 C11 1.389(5) . ?
C7 C8 1.438(5) . ?
C8 C9 1.372(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.413(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.274(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(6) . ?
C11 N2 1.402(4) . ?
C12 N1 1.365(4) . ?
C13 N3 1.312(4) . ?
C13 C14 1.371(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(5) . ?
C15 H15 0.9300 . ?
C16 C24 1.394(5) . ?
C16 C17 1.429(5) . ?
C17 O6 1.367(3) . ?
C17 C18 1.391(6) . ?
C18 O10 1.372(4) . ?
C18 C19 1.405(5) . ?
C19 C20 1.417(6) . ?
C19 C23 1.425(5) . ?
C20 C21 1.350(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.419(6) . ?
C21 H21 0.9300 . ?
C22 N4 1.323(4) . ?
C22 H22 0.9300 . ?
C23 N4 1.371(3) . ?
C23 C24 1.392(5) . ?
C24 N3 1.364(4) . ?
C25 N5 1.315(4) . ?
C25 C26 1.413(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.445(5) . ?
C27 H27 0.9300 . ?
C28 C36 1.343(5) . ?
C28 C29 1.479(5) . ?
C29 C30 1.374(5) . ?
C29 O11 1.381(4) . ?
C30 O15 1.392(3) . ?
C30 C31 1.403(5) . ?
C31 C32 1.381(5) . ?
C31 C35 1.435(6) . ?
C32 C33 1.359(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9300 . ?
C34 N6 1.301(4) . ?
C34 H34 0.9300 . ?
C35 N6 1.352(4) . ?
C35 C36 1.398(6) . ?
C36 N5 1.361(4) . ?
C37 C38 1.319(6) . ?
C37 N8 1.418(4) . ?
C37 C46 1.430(6) . ?
C38 C39 1.412(5) . ?
C38 H38 0.9300 . ?
C39 C44 1.411(6) . ?
C39 C40 1.427(6) . ?
C40 C41 1.417(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.322(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.377(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.386(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.431(6) . ?
C45 C46 1.401(5) . ?
C45 H45 0.9300 . ?
C46 N9 1.354(4) . ?
C47 N9 1.314(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.326(5) . ?
C48 N10 1.391(4) . ?
C48 C57 1.453(4) . ?
C49 C50 1.411(6) . ?
C49 H49 0.9300 . ?
C50 C55 1.404(4) . ?
C50 C51 1.428(4) . ?
C51 C52 1.308(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.407(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.331(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.417(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.471(6) . ?
C56 C57 1.342(5) . ?
C56 H56 0.9300 . ?
C57 N11 1.387(4) . ?
C58 N11 1.313(4) . ?
C58 N10 1.325(4) . ?
C58 H58 0.9300 . ?
C59 N12 1.379(4) . ?
C59 C68 1.380(6) . ?
C59 C60 1.429(6) . ?
C60 C61 1.400(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.385(5) . ?
C61 C66 1.399(5) . ?
C62 C63 1.380(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.389(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.373(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.394(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.433(5) . ?
C67 C68 1.366(6) . ?
C67 H67 0.9300 . ?
C68 N7 1.389(4) . ?
C69 N7 1.296(4) . ?
C69 N12 1.357(4) . ?
C69 H69 0.9300 . ?
C70 O1 1.432(4) . ?
C70 C71 1.487(6) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 O2 1.402(4) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 O2 1.421(3) . ?
C72 C73 1.499(5) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 O3 1.445(4) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.489(6) . ?
C74 O3 1.500(5) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 O4 1.451(4) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 O4 1.422(4) . ?
C76 C77 1.486(6) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 O5 1.399(4) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 O6 1.442(4) . ?
C78 C79 1.504(5) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 O7 1.399(4) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 O7 1.392(4) . ?
C80 C81 1.536(5) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 O8 1.382(4) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 O8 1.401(4) . ?
C82 C83 1.532(5) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 O9 1.403(3) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 O9 1.419(4) . ?
C84 C85 1.484(6) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 O10 1.455(4) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 O11 1.428(4) . ?
C86 C87 1.465(5) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 O12 1.454(4) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 O12 1.438(4) . ?
C88 C89 1.554(6) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 O13 1.400(4) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 O13 1.413(4) . ?
C90 C91 1.509(6) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 O14 1.442(3) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 O14 1.398(4) . ?
C92 C93 1.531(5) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 O15 1.416(4) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 N13 1.173(4) . ?
C94 C95 1.436(5) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 N14 1.082(4) . ?
C96 C97 1.495(6) . ?
C97 H97A 0.97(5) . ?
C97 H97B 0.98(5) . ?
C97 H97C 1.00(5) . ?
C98 N15 1.113(4) . ?
C98 C99 1.486(6) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 C101 1.558(4) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 O16 1.442(5) . ?
C101 H10D 0.9700 . ?
C101 H10E 0.9700 . ?
C102 O16 1.447(4) . ?
C102 C103 1.529(5) . ?
C102 H10F 0.9700 . ?
C102 H10G 0.9700 . ?
C103 H10H 0.9600 . ?
C103 H10I 0.9600 . ?
C103 H10J 0.9600 . ?
F1 P1 1.589(2) . ?
F2 P1 1.607(2) . ?
F3 P1 1.592(2) . ?
F4 P1 1.574(2) . ?
F5 P1 1.602(2) . ?
F6 P1 1.581(2) . ?
F7 P2 1.576(2) . ?
F8 P2 1.608(2) . ?
F9 P2 1.605(2) . ?
F10 P2 1.592(2) . ?
F11 P2 1.599(2) . ?
F12 P2 1.607(2) . ?
F13 P3 1.581(2) . ?
F14 P3 1.574(2) . ?
F15 P3 1.577(2) . ?
F16 P3 1.623(2) . ?
F17 P3 1.615(2) . ?
F18 P3 1.608(2) . ?
N1 Pd1 2.013(4) . ?
N2 Pd1 2.011(3) . ?
N3 Pd2 2.040(3) . ?
N4 Pd2 2.030(3) . ?
N5 Pd3 2.047(3) . ?
N6 Pd3 2.021(3) . ?
N7 Pd1 2.007(3) . ?
N8 Pd1 1.995(4) . ?
N9 Pd2 2.013(3) . ?
N10 Pd2 2.017(3) . ?
N11 Pd3 2.038(3) . ?
N12 Pd3 2.032(4) . ?
