#------------------------------------------------------------------------------
#$Date: 2015-07-12 21:19:11 +0300 (Sun, 12 Jul 2015) $
#$Revision: 148155 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117473.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_7117473
loop_
_publ_author_name
'Franziska Volcker'
'Felix M. Muck'
'Konstantinos D. Vogiatzis'
'Karin Fink'
'Peter W. Roesky'
_publ_section_title
;
 Bi- and trimetallic rare-earth-palladium complexes ligated by
 phosphinoamides
;
_journal_name_full               Chem.Commun.
_journal_page_first              11761
_journal_paper_doi               10.1039/C5cc03944d
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C88 H93 Cl Li N4 O4 P4 Pd Y, 2(C4 H8 O)'
_chemical_formula_sum            'C96 H109 Cl Li N4 O6 P4 Pd Y'
_chemical_formula_weight         1776.45
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-05-12 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.348(6)
_cell_angle_beta                 98.546(6)
_cell_angle_gamma                99.455(5)
_cell_formula_units_Z            2
_cell_length_a                   13.4049(9)
_cell_length_b                   15.2317(9)
_cell_length_c                   22.790(2)
_cell_measurement_reflns_used    18069
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      1.51
_cell_volume                     4455.0(6)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_laue_measured_fraction_full 0.983
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38213
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.148
_diffrn_reflns_theta_min         1.506
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       prism
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         15855
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0448P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                9720
_reflns_number_total             15855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc03944d2.cif
_cod_data_source_block           1a
_cod_database_code               7117473
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Rigid bond restraints
 C79, C80B, C77B, C78B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C79 \\sim C80B \\sim C77B \\sim C78B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C81B) \\sim Ueq, Uanis(C84B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C88B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C78A) \\sim Ueq, Uanis(C77A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C80B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C86A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C88A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C85A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C86B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C82) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C87A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Same fragment restrains
{O6, C1J, C1I, C1H, C1K} sigma for 1-2: 0.02, 1-3: 0.02
as
{O5, C89, C90, C91, C92}
5. Others
 Fixed Sof: H79C(0.5) H79D(0.5) H79A(0.5) H79B(0.5) H83A(0.5) H83B(0.5)
 H83C(0.5) H83D(0.5) O3A(0.5) C77A(0.5) H77A(0.5) H77B(0.5) C78A(0.5) H78A(0.5)
 H78B(0.5) C80B(0.5) H80A(0.5) H80B(0.5) C81A(0.5) H81A(0.5) H81B(0.5)
 H82A(0.5) H82B(0.5) H82C(0.5) H82D(0.5) C84A(0.5) H84A(0.5) H84B(0.5)
 C85A(0.5) H85A(0.5) H85B(0.5) C86A(0.5) H86A(0.5) H86B(0.5) C87A(0.5)
 H87A(0.5) H87B(0.5) C88A(0.5) H88A(0.5) H88B(0.5) O3B(0.5) C77B(0.5) H77C(0.5)
 H77D(0.5) C78B(0.5) H78C(0.5) H78D(0.5) C80A(0.5) H80C(0.5) H80D(0.5)
 C81B(0.5) H81C(0.5) H81D(0.5) C84B(0.5) H84C(0.5) H84D(0.5) C85B(0.5)
 H85C(0.5) H85D(0.5) C86B(0.5) H86C(0.5) H86D(0.5) C87B(0.5) H87C(0.5)
 H87D(0.5) C88B(0.5) H88C(0.5) H88D(0.5)
6.a Riding coordinates:
 N4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C79(H79C,
 H79D), C79(H79A,H79B), C83(H83A,H83B), C83(H83C,H83D), C77A(H77A,H77B),
 C78A(H78A,H78B), C80B(H80A,H80B), C81A(H81A,H81B), C82(H82A,H82B), C82(H82C,
 H82D), C84A(H84A,H84B), C85A(H85A,H85B), C86A(H86A,H86B), C87A(H87A,H87B),
 C88A(H88A,H88B), C77B(H77C,H77D), C78B(H78C,H78D), C80A(H80C,H80D), C81B(H81C,
 H81D), C84B(H84C,H84D), C85B(H85C,H85D), C86B(H86C,H86D), C87B(H87C,H87D),
 C88B(H88C,H88D), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,
 H92B), C1J(H1JA,H1JB), C1I(H1IA,H1IB), C1H(H1HA,H1HB), C1K(H1KA,H1KB)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4A), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C62A(H62A), C63A(H63A), C64B(H64B), C65A(H65A),
 C66A(H66A), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.12712(3) 0.19164(2) -0.26923(2) 0.02651(10) Uani 1 1 d . . . . .
Y1 Y -0.18987(4) 0.01042(3) -0.23711(2) 0.03665(13) Uani 1 1 d . . . . .
Cl1 Cl -0.30356(13) -0.12608(10) -0.20361(7) 0.0656(4) Uani 1 1 d . . . . .
P1 P -0.00326(10) 0.17285(9) -0.18892(6) 0.0374(3) Uani 1 1 d . . . . .
P2 P -0.16504(10) 0.07954(9) -0.35834(6) 0.0374(3) Uani 1 1 d . . . . .
P3 P -0.28503(10) 0.18580(9) -0.23156(6) 0.0393(3) Uani 1 1 d . . . . .
P4 P -0.08785(11) 0.32929(9) -0.30336(6) 0.0415(3) Uani 1 1 d . . . . .
O1 O -0.0927(3) -0.1103(2) -0.26529(18) 0.0556(10) Uani 1 1 d . . . . .
O2 O -0.4511(6) -0.3527(5) -0.2495(4) 0.141(3) Uani 1 1 d . . . . .
O4 O -0.5657(5) -0.1956(4) -0.2029(4) 0.111(2) Uani 1 1 d . . . . .
N1 N -0.0385(3) 0.0716(3) -0.17171(17) 0.0400(10) Uani 1 1 d . . . . .
N2 N -0.2362(3) -0.0112(3) -0.34288(17) 0.0396(10) Uani 1 1 d . . . . .
N3 N -0.2928(3) 0.1004(3) -0.19376(19) 0.0444(10) Uani 1 1 d . . . . .
N4 N -0.1903(3) 0.3357(3) -0.3549(2) 0.0474(11) Uani 1 1 d . . . . .
H4 H -0.1985 0.2880 -0.3825 0.057 Uiso 1 1 d R . . . .
C1 C 0.0142(4) 0.0302(4) -0.1280(2) 0.0438(12) Uani 1 1 d . . . . .
C2 C -0.0419(5) -0.0369(4) -0.1051(3) 0.0557(15) Uani 1 1 d . . . . .
H2 H -0.1146 -0.0505 -0.1168 0.067 Uiso 1 1 calc R . . . .
C3 C 0.0046(5) -0.0846(4) -0.0656(3) 0.0670(17) Uani 1 1 d . . . . .
H3 H -0.0365 -0.1300 -0.0508 0.080 Uiso 1 1 calc R . . . .
C4 C 0.1091(6) -0.0669(5) -0.0478(3) 0.0691(18) Uani 1 1 d . . . . .
H4A H 0.1414 -0.1000 -0.0211 0.083 Uiso 1 1 calc R . . . .
C5 C 0.1651(5) -0.0007(5) -0.0693(3) 0.077(2) Uani 1 1 d . . . . .
H5 H 0.2377 0.0127 -0.0572 0.092 Uiso 1 1 calc R . . . .
C6 C 0.1193(5) 0.0480(4) -0.1086(3) 0.0656(17) Uani 1 1 d . . . . .
H6 H 0.1610 0.0944 -0.1222 0.079 Uiso 1 1 calc R . . . .
C7 C 0.0170(4) 0.2565(3) -0.1176(2) 0.0396(12) Uani 1 1 d . . . . .
C8 C -0.0057(4) 0.2310(4) -0.0643(2) 0.0523(14) Uani 1 1 d . . . . .
H8 H -0.0289 0.1688 -0.0636 0.063 Uiso 1 1 calc R . . . .
C9 C 0.0053(5) 0.2964(5) -0.0118(3) 0.0665(18) Uani 1 1 d . . . . .
H9 H -0.0096 0.2783 0.0245 0.080 Uiso 1 1 calc R . . . .
C10 C 0.0373(5) 0.3856(4) -0.0123(3) 0.0634(17) Uani 1 1 d . . . . .
H10 H 0.0456 0.4296 0.0237 0.076 Uiso 1 1 calc R . . . .
C11 C 0.0577(4) 0.4124(4) -0.0653(3) 0.0573(16) Uani 1 1 d . . . . .
H11 H 0.0796 0.4748 -0.0659 0.069 Uiso 1 1 calc R . . . .
C12 C 0.0458(4) 0.3474(4) -0.1174(2) 0.0493(14) Uani 1 1 d . . . . .
H12 H 0.0579 0.3662 -0.1539 0.059 Uiso 1 1 calc R . . . .
C13 C 0.1293(4) 0.1834(4) -0.2043(2) 0.0418(12) Uani 1 1 d . . . . .
C14 C 0.2152(4) 0.2430(4) -0.1699(3) 0.0547(15) Uani 1 1 d . . . . .
H14 H 0.2083 0.2826 -0.1346 0.066 Uiso 1 1 calc R . . . .
C15 C 0.3119(4) 0.2456(5) -0.1866(3) 0.0659(18) Uani 1 1 d . . . . .
H15 H 0.3700 0.2870 -0.1626 0.079 Uiso 1 1 calc R . . . .
C16 C 0.3230(5) 0.1883(5) -0.2376(3) 0.0660(18) Uani 1 1 d . . . . .
H16 H 0.3884 0.1908 -0.2493 0.079 Uiso 1 1 calc R . . . .
C17 C 0.2391(5) 0.1278(5) -0.2713(3) 0.0631(17) Uani 1 1 d . . . . .
H17 H 0.2466 0.0869 -0.3059 0.076 Uiso 1 1 calc R . . . .
C18 C 0.1432(4) 0.1260(4) -0.2551(2) 0.0498(14) Uani 1 1 d . . . . .
H18 H 0.0856 0.0845 -0.2793 0.060 Uiso 1 1 calc R . . . .
C19 C -0.2906(4) -0.0895(3) -0.3849(2) 0.0423(12) Uani 1 1 d . . . . .
C20 C -0.3657(4) -0.1484(4) -0.3676(3) 0.0547(15) Uani 1 1 d . . . . .
H20 H -0.3819 -0.1335 -0.3285 0.066 Uiso 1 1 calc R . . . .
C21 C -0.4181(5) -0.2283(4) -0.4053(3) 0.0646(17) Uani 1 1 d . . . . .
H21 H -0.4679 -0.2680 -0.3915 0.077 Uiso 1 1 calc R . . . .
C22 C -0.3981(5) -0.2505(4) -0.4635(3) 0.0625(17) Uani 1 1 d . . . . .
H22 H -0.4338 -0.3053 -0.4896 0.075 Uiso 1 1 calc R . . . .
C23 C -0.3263(5) -0.1925(4) -0.4823(3) 0.0637(17) Uani 1 1 d . . . . .
H23 H -0.3123 -0.2074 -0.5220 0.076 Uiso 1 1 calc R . . . .
C24 C -0.2733(4) -0.1121(4) -0.4449(2) 0.0498(14) Uani 1 1 d . . . . .
H24 H -0.2251 -0.0720 -0.4596 0.060 Uiso 1 1 calc R . . . .
C25 C -0.2390(4) 0.1081(3) -0.4262(2) 0.0386(12) Uani 1 1 d . . . . .
C26 C -0.3452(4) 0.0866(4) -0.4363(2) 0.0483(13) Uani 1 1 d . . . . .
H26 H -0.3787 0.0567 -0.4091 0.058 Uiso 1 1 calc R . . . .
C27 C -0.4041(5) 0.1083(4) -0.4861(3) 0.0549(15) Uani 1 1 d . . . . .
H27 H -0.4770 0.0927 -0.4926 0.066 Uiso 1 1 calc R . . . .
C28 C -0.3566(5) 0.1519(4) -0.5252(3) 0.0587(16) Uani 1 1 d . . . . .
H28 H -0.3965 0.1662 -0.5592 0.070 Uiso 1 1 calc R . . . .
C29 C -0.2514(5) 0.1750(4) -0.5156(3) 0.0569(15) Uani 1 1 d . . . . .
H29 H -0.2186 0.2062 -0.5426 0.068 Uiso 1 1 calc R . . . .
C30 C -0.1927(5) 0.1530(4) -0.4666(2) 0.0504(14) Uani 1 1 d . . . . .
H30 H -0.1199 0.1687 -0.4605 0.061 Uiso 1 1 calc R . . . .
C31 C -0.0537(4) 0.0464(3) -0.3890(2) 0.0388(12) Uani 1 1 d . . . . .
C32 C -0.0357(4) -0.0419(4) -0.3950(2) 0.0487(13) Uani 1 1 d . . . . .
H32 H -0.0838 -0.0879 -0.3851 0.058 Uiso 1 1 calc R . . . .
C33 C 0.0511(5) -0.0633(4) -0.4149(3) 0.0584(16) Uani 1 1 d . . . . .
H33 H 0.0619 -0.1240 -0.4189 0.070 Uiso 1 1 calc R . . . .
C34 C 0.1217(5) 0.0013(4) -0.4292(3) 0.0605(17) Uani 1 1 d . . . . .
H34 H 0.1805 -0.0144 -0.4437 0.073 Uiso 1 1 calc R . . . .
C35 C 0.1070(4) 0.0901(4) -0.4222(3) 0.0555(15) Uani 1 1 d . . . . .
H35 H 0.1557 0.1355 -0.4322 0.067 Uiso 1 1 calc R . . . .
C36 C 0.0217(4) 0.1126(4) -0.4009(2) 0.0483(14) Uani 1 1 d . . . . .
H36 H 0.0142 0.1742 -0.3941 0.058 Uiso 1 1 calc R . . . .
C37 C -0.3544(4) 0.0945(4) -0.1486(2) 0.0417(12) Uani 1 1 d . . . . .
C38 C -0.3163(5) 0.0632(4) -0.0970(3) 0.0550(15) Uani 1 1 d . . . . .
H38 H -0.2512 0.0457 -0.0938 0.066 Uiso 1 1 calc R . . . .
C39 C -0.3716(5) 0.0572(5) -0.0501(3) 0.0643(17) Uani 1 1 d . . . . .
H39 H -0.3442 0.0357 -0.0155 0.077 Uiso 1 1 calc R . . . .
C40 C -0.4665(5) 0.0827(5) -0.0540(3) 0.0690(18) Uani 1 1 d . . . . .
H40 H -0.5050 0.0779 -0.0225 0.083 Uiso 1 1 calc R . . . .
C41 C -0.5040(5) 0.1148(4) -0.1039(3) 0.0635(17) Uani 1 1 d . . . . .
H41 H -0.5682 0.1339 -0.1065 0.076 Uiso 1 1 calc R . . . .
C42 C -0.4496(4) 0.1195(4) -0.1503(3) 0.0540(15) Uani 1 1 d . . . . .
H42 H -0.4783 0.1408 -0.1848 0.065 Uiso 1 1 calc R . . . .
C43 C -0.4032(4) 0.1631(4) -0.2887(2) 0.0425(12) Uani 1 1 d . . . . .
C44 C -0.4657(4) 0.0769(4) -0.3024(2) 0.0484(14) Uani 1 1 d . . . . .
H44 H -0.4498 0.0320 -0.2801 0.058 Uiso 1 1 calc R . . . .
C45 C -0.5513(4) 0.0565(5) -0.3486(3) 0.0596(16) Uani 1 1 d . . . . .
H45 H -0.5932 -0.0024 -0.3578 0.072 Uiso 1 1 calc R . . . .
C46 C -0.5757(5) 0.1220(5) -0.3814(3) 0.0636(17) Uani 1 1 d . . . . .
H46 H -0.6346 0.1080 -0.4126 0.076 Uiso 1 1 calc R . . . .
C47 C -0.5147(4) 0.2065(5) -0.3686(3) 0.0603(16) Uani 1 1 d . . . . .
H47 H -0.5319 0.2515 -0.3906 0.072 Uiso 1 1 calc R . . . .
C48 C -0.4282(4) 0.2266(4) -0.3238(2) 0.0481(13) Uani 1 1 d . . . . .
H48 H -0.3848 0.2847 -0.3167 0.058 Uiso 1 1 calc R . . . .
C49 C -0.3049(4) 0.2835(4) -0.1775(2) 0.0472(13) Uani 1 1 d . . . . .
C50 C -0.3853(5) 0.3301(4) -0.1842(3) 0.0563(15) Uani 1 1 d . . . . .
H50 H -0.4370 0.3123 -0.2195 0.068 Uiso 1 1 calc R . . . .
C51 C -0.3910(6) 0.4020(5) -0.1401(3) 0.079(2) Uani 1 1 d . . . . .
H51 H -0.4470 0.4327 -0.1453 0.094 Uiso 1 1 calc R . . . .
C52 C -0.3176(6) 0.4296(5) -0.0894(3) 0.086(2) Uani 1 1 d . . . . .
H52 H -0.3217 0.4798 -0.0597 0.104 Uiso 1 1 calc R . . . .
C53 C -0.2383(6) 0.3846(5) -0.0813(3) 0.087(2) Uani 1 1 d . . . . .
H53 H -0.1875 0.4034 -0.0456 0.105 Uiso 1 1 calc R . . . .
C54 C -0.2307(5) 0.3120(4) -0.1245(3) 0.0651(17) Uani 1 1 d . . . . .
H54 H -0.1749 0.2813 -0.1182 0.078 Uiso 1 1 calc R . . . .
C55 C -0.2201(4) 0.4032(4) -0.3858(2) 0.0452(13) Uani 1 1 d . . . . .
C56 C -0.3124(5) 0.3829(4) -0.4254(3) 0.0596(16) Uani 1 1 d . . . . .
H56 H -0.3528 0.3235 -0.4325 0.072 Uiso 1 1 calc R . . . .
C57 C -0.3473(6) 0.4470(5) -0.4550(4) 0.083(2) Uani 1 1 d . . . . .
H57 H -0.4115 0.4315 -0.4819 0.100 Uiso 1 1 calc R . . . .
C58 C -0.2905(6) 0.5326(5) -0.4460(4) 0.085(2) Uani 1 1 d . . . . .
H58 H -0.3151 0.5767 -0.4663 0.102 Uiso 1 1 calc R . . . .
C59 C -0.1977(6) 0.5545(4) -0.4073(3) 0.075(2) Uani 1 1 d . . . . .
H59 H -0.1575 0.6138 -0.4012 0.090 Uiso 1 1 calc R . . . .
C60 C -0.1618(5) 0.4898(4) -0.3767(3) 0.0607(16) Uani 1 1 d . . . . .
H60 H -0.0976 0.5053 -0.3497 0.073 Uiso 1 1 calc R . . . .
C61A C -0.0666(5) 0.4386(4) -0.2502(2) 0.0512(14) Uani 1 1 d . . . . .
C62A C -0.1460(6) 0.4567(4) -0.2213(3) 0.074(2) Uani 1 1 d . . . . .
H62A H -0.2099 0.4152 -0.2308 0.089 Uiso 1 1 calc R . . . .
C63A C -0.1337(8) 0.5350(6) -0.1782(4) 0.098(3) Uani 1 1 d . . . . .
H63A H -0.1896 0.5474 -0.1592 0.118 Uiso 1 1 calc R . . . .
C64B C -0.0412(10) 0.5949(6) -0.1628(3) 0.105(3) Uani 1 1 d . . . . .
H64B H -0.0326 0.6477 -0.1325 0.126 Uiso 1 1 calc R . . . .
C65A C 0.0377(8) 0.5782(5) -0.1914(4) 0.092(3) Uani 1 1 d . . . . .
H65A H 0.1013 0.6201 -0.1816 0.110 Uiso 1 1 calc R . . . .
C66A C 0.0257(6) 0.4994(4) -0.2351(3) 0.0702(19) Uani 1 1 d . . . . .
H66A H 0.0815 0.4878 -0.2545 0.084 Uiso 1 1 calc R . . . .
C67 C 0.0221(4) 0.3450(3) -0.3421(2) 0.0456(13) Uani 1 1 d . . . . .
C68 C 0.0136(5) 0.3537(4) -0.4030(3) 0.0545(15) Uani 1 1 d . . . . .
H68 H -0.0505 0.3588 -0.4250 0.065 Uiso 1 1 calc R . . . .
C69 C 0.0990(6) 0.3548(4) -0.4311(3) 0.073(2) Uani 1 1 d . . . . .
H69 H 0.0918 0.3597 -0.4725 0.087 Uiso 1 1 calc R . . . .
C70 C 0.1934(6) 0.3490(5) -0.4005(4) 0.076(2) Uani 1 1 d . . . . .
H70 H 0.2514 0.3517 -0.4201 0.091 Uiso 1 1 calc R . . . .
C71 C 0.2028(5) 0.3392(5) -0.3414(4) 0.077(2) Uani 1 1 d . . . . .
H71 H 0.2674 0.3340 -0.3202 0.092 Uiso 1 1 calc R . . . .
C72 C 0.1184(4) 0.3369(4) -0.3121(3) 0.0592(16) Uani 1 1 d . . . . .
H72 H 0.1263 0.3298 -0.2711 0.071 Uiso 1 1 calc R . . . .
C73 C -0.1413(5) -0.2028(4) -0.2921(3) 0.0704(19) Uani 1 1 d . . . . .
H73A H -0.1318 -0.2176 -0.3345 0.084 Uiso 1 1 calc R . . . .
H73B H -0.2159 -0.2127 -0.2911 0.084 Uiso 1 1 calc R . . . .
C74 C -0.0906(7) -0.2585(5) -0.2552(4) 0.100(3) Uani 1 1 d . . . . .
H74A H -0.0889 -0.3180 -0.2798 0.119 Uiso 1 1 calc R . . . .
H74B H -0.1259 -0.2684 -0.2210 0.119 Uiso 1 1 calc R . . . .
C75 C 0.0190(6) -0.2018(5) -0.2324(4) 0.088(2) Uani 1 1 d . . . . .
H75A H 0.0370 -0.1926 -0.1879 0.105 Uiso 1 1 calc R . . . .
H75B H 0.0701 -0.2324 -0.2504 0.105 Uiso 1 1 calc R . . . .
C76 C 0.0161(5) -0.1126(4) -0.2526(3) 0.0593(16) Uani 1 1 d . . . . .
H76A H 0.0533 -0.0612 -0.2202 0.071 Uiso 1 1 calc R . . . .
H76B H 0.0472 -0.1102 -0.2892 0.071 Uiso 1 1 calc R . . . .
C79 C -0.4082(10) -0.4771(9) -0.2968(7) 0.167(5) Uani 1 1 d . U . . .
H79C H -0.3645 -0.5039 -0.2684 0.201 Uiso 0.5 1 calc R . P A 2
H79D H -0.3987 -0.5012 -0.3383 0.201 Uiso 0.5 1 calc R . P A 2
H79A H -0.3653 -0.4829 -0.3285 0.201 Uiso 0.5 1 calc R . P A 1
H79B H -0.4037 -0.5275 -0.2746 0.201 Uiso 0.5 1 calc R . P A 1
C83 C -0.3059(17) -0.2243(11) -0.0124(9) 0.301(14) Uani 1 1 d . . . . .
H83A H -0.2372 -0.1857 -0.0084 0.362 Uiso 0.5 1 calc R . P B 1
H83B H -0.3277 -0.2155 0.0275 0.362 Uiso 0.5 1 calc R . P B 1
H83C H -0.2386 -0.1912 0.0116 0.362 Uiso 0.5 1 calc R . P B 2
H83D H -0.3585 -0.2198 0.0136 0.362 Uiso 0.5 1 calc R . P B 2
Li1 Li -0.4340(12) -0.2374(10) -0.1936(8) 0.109(5) Uani 1 1 d . . . . .
O3A O -0.3895(12) -0.2622(9) -0.1140(6) 0.063(3) Uani 0.5 1 d . . P C 1
C77A C -0.5410(19) -0.4094(18) -0.2853(11) 0.124(8) Uani 0.5 1 d . U P D 1
H77A H -0.5794 -0.3742 -0.3104 0.149 Uiso 0.5 1 calc R . P D 1
H77B H -0.5863 -0.4349 -0.2591 0.149 Uiso 0.5 1 calc R . P D 1
C78A C -0.510(2) -0.480(2) -0.3229(12) 0.140(9) Uani 0.5 1 d . U P D 1
H78A H -0.5536 -0.5397 -0.3231 0.168 Uiso 0.5 1 calc R . P D 1
H78B H -0.5152 -0.4699 -0.3649 0.168 Uiso 0.5 1 calc R . P D 1
C80B C -0.371(3) -0.387(3) -0.2538(16) 0.174(11) Uani 0.5 1 d . U P D 1
H80A H -0.3382 -0.3951 -0.2137 0.208 Uiso 0.5 1 calc R . P D 1
H80B H -0.3204 -0.3464 -0.2700 0.208 Uiso 0.5 1 calc R . P D 1
C81A C -0.289(2) -0.2946(18) -0.0931(14) 0.171(13) Uani 0.5 1 d . . P C 1
H81A H -0.2844 -0.3523 -0.1189 0.205 Uiso 0.5 1 calc R . P C 1
H81B H -0.2273 -0.2483 -0.0925 0.205 Uiso 0.5 1 calc R . P C 1
C82 C -0.3017(16) -0.3073(15) -0.0295(9) 0.245(8) Uani 1 1 d . U . . .
H82A H -0.3659 -0.3494 -0.0287 0.294 Uiso 0.5 1 calc R . P C 1
H82B H -0.2417 -0.3254 -0.0071 0.294 Uiso 0.5 1 calc R . P C 1
H82C H -0.3404 -0.3456 -0.0061 0.294 Uiso 0.5 1 calc R . P C 2
H82D H -0.2294 -0.3156 -0.0232 0.294 Uiso 0.5 1 calc R . P C 2
C84A C -0.3915(19) -0.1952(13) -0.0646(8) 0.092(6) Uani 0.5 1 d . . P C 1
H84A H -0.4606 -0.1999 -0.0534 0.110 Uiso 0.5 1 calc R . P C 1
H84B H -0.3681 -0.1334 -0.0719 0.110 Uiso 0.5 1 calc R . P C 1
C85A C -0.622(4) -0.171(4) -0.161(2) 0.27(3) Uani 0.5 1 d . U P E 1
H85A H -0.6641 -0.2272 -0.1536 0.326 Uiso 0.5 1 calc R . P E 1
H85B H -0.5743 -0.1430 -0.1224 0.326 Uiso 0.5 1 calc R . P E 1
C86A C -0.681(3) -0.118(2) -0.1722(15) 0.164(12) Uani 0.5 1 d . U P E 1
H86A H -0.6663 -0.0634 -0.1397 0.197 Uiso 0.5 1 calc R . P E 1
H86B H -0.7539 -0.1480 -0.1760 0.197 Uiso 0.5 1 calc R . P E 1
C87A C -0.659(2) -0.0911(19) -0.2356(14) 0.110(8) Uani 0.5 1 d . U P E 1
H87A H -0.7217 -0.1104 -0.2673 0.131 Uiso 0.5 1 calc R . P E 1
H87B H -0.6348 -0.0250 -0.2309 0.131 Uiso 0.5 1 calc R . P E 1
C88A C -0.585(3) -0.137(2) -0.2485(17) 0.168(12) Uani 0.5 1 d . U P E 1
H88A H -0.5215 -0.0943 -0.2484 0.201 Uiso 0.5 1 calc R . P E 1
H88B H -0.6073 -0.1757 -0.2894 0.201 Uiso 0.5 1 calc R . P E 1
O3B O -0.412(2) -0.265(2) -0.1017(12) 0.135(10) Uani 0.5 1 d . U P C 2
C77B C -0.5344(15) -0.4255(14) -0.2485(11) 0.108(6) Uani 0.5 1 d . U P D 2
H77C H -0.6018 -0.4101 -0.2623 0.130 Uiso 0.5 1 calc R . P D 2
H77D H -0.5323 -0.4390 -0.2074 0.130 Uiso 0.5 1 calc R . P D 2
C78B C -0.5157(16) -0.5055(11) -0.2920(11) 0.113(6) Uani 0.5 1 d . U P D 2
H78C H -0.5261 -0.5618 -0.2755 0.135 Uiso 0.5 1 calc R . P D 2
H78D H -0.5615 -0.5151 -0.3317 0.135 Uiso 0.5 1 calc R . P D 2
C80A C -0.3752(13) -0.3820(13) -0.2841(8) 0.073(5) Uani 0.5 1 d . . P D 2
H80C H -0.3770 -0.3571 -0.3217 0.088 Uiso 0.5 1 calc R . P D 2
H80D H -0.3048 -0.3640 -0.2599 0.088 Uiso 0.5 1 calc R . P D 2
C81B C -0.3517(17) -0.3351(15) -0.1002(9) 0.101(6) Uani 0.5 1 d . U P C 2
H81C H -0.2993 -0.3301 -0.1265 0.121 Uiso 0.5 1 calc R . P C 2
H81D H -0.3950 -0.3967 -0.1108 0.121 Uiso 0.5 1 calc R . P C 2
C84B C -0.329(2) -0.188(2) -0.0596(13) 0.128(10) Uani 0.5 1 d . U P C 2
H84C H -0.2686 -0.1721 -0.0787 0.154 Uiso 0.5 1 calc R . P C 2
H84D H -0.3577 -0.1324 -0.0487 0.154 Uiso 0.5 1 calc R . P C 2
C85B C -0.5772(13) -0.1161(15) -0.1616(10) 0.115(8) Uani 0.5 1 d . . P E 2
H85C H -0.5149 -0.0678 -0.1533 0.138 Uiso 0.5 1 calc R . P E 2
H85D H -0.5933 -0.1312 -0.1230 0.138 Uiso 0.5 1 calc R . P E 2
C86B C -0.674(2) -0.087(2) -0.2008(15) 0.122(8) Uani 0.5 1 d . U P E 2
H86C H -0.7372 -0.1050 -0.1845 0.146 Uiso 0.5 1 calc R . P E 2
H86D H -0.6611 -0.0210 -0.1984 0.146 Uiso 0.5 1 calc R . P E 2
C87B C -0.6874(17) -0.1349(19) -0.2654(15) 0.143(11) Uani 0.5 1 d . . P E 2
H87C H -0.7554 -0.1759 -0.2782 0.172 Uiso 0.5 1 calc R . P E 2
H87D H -0.6814 -0.0905 -0.2926 0.172 Uiso 0.5 1 calc R . P E 2
C88B C -0.603(2) -0.188(2) -0.2665(12) 0.132(8) Uani 0.5 1 d . U P E 2
H88C H -0.6283 -0.2485 -0.2922 0.159 Uiso 0.5 1 calc R . P E 2
H88D H -0.5459 -0.1557 -0.2830 0.159 Uiso 0.5 1 calc R . P E 2
O5 O 0.1465(9) -0.4075(8) -0.4503(5) 0.215(4) Uiso 1 1 d D . . . .
C89 C 0.0813(10) -0.3544(9) -0.4221(6) 0.165(5) Uiso 1 1 d D . . . .
H89A H 0.0875 -0.2951 -0.4351 0.198 Uiso 1 1 calc R . . . .
H89B H 0.0087 -0.3863 -0.4342 0.198 Uiso 1 1 calc R . . . .
C90 C 0.1112(15) -0.3411(14) -0.3587(9) 0.251(9) Uiso 1 1 d D . . . .
H90A H 0.1285 -0.2754 -0.3412 0.301 Uiso 1 1 calc R . . . .
H90B H 0.0540 -0.3691 -0.3408 0.301 Uiso 1 1 calc R . . . .
C91 C 0.1966(14) -0.3805(12) -0.3457(7) 0.218(7) Uiso 1 1 d D . . . .
H91A H 0.1754 -0.4403 -0.3349 0.261 Uiso 1 1 calc R . . . .
H91B H 0.2464 -0.3413 -0.3112 0.261 Uiso 1 1 calc R . . . .
C92 C 0.2428(11) -0.3908(10) -0.3994(6) 0.175(5) Uiso 1 1 d D . . . .
H92A H 0.2782 -0.4431 -0.4023 0.210 Uiso 1 1 calc R . . . .
H92B H 0.2921 -0.3352 -0.4004 0.210 Uiso 1 1 calc R . . . .
O6 O -0.699(2) -0.3518(16) -0.0712(16) 0.525(17) Uiso 1 1 d D . . . .
C1J C -0.682(2) -0.378(2) -0.1348(12) 0.344(13) Uiso 1 1 d D . . . .
H1JA H -0.7367 -0.3640 -0.1641 0.413 Uiso 1 1 calc R . . . .
H1JB H -0.6143 -0.3460 -0.1402 0.413 Uiso 1 1 calc R . . . .
C1I C -0.686(3) -0.476(2) -0.1414(14) 0.45(2) Uiso 1 1 d D . . . .
H1IA H -0.7584 -0.5094 -0.1510 0.534 Uiso 1 1 calc R . . . .
H1IB H -0.6501 -0.4981 -0.1741 0.534 Uiso 1 1 calc R . . . .
C1H C -0.637(2) -0.4889(18) -0.0855(16) 0.368(15) Uiso 1 1 d D . . . .
H1HA H -0.5738 -0.5125 -0.0902 0.442 Uiso 1 1 calc R . . . .
H1HB H -0.6833 -0.5332 -0.0694 0.442 Uiso 1 1 calc R . . . .
C1K C -0.612(3) -0.402(3) -0.0441(12) 0.56(3) Uiso 1 1 d D . . . .
H1KA H -0.5425 -0.3689 -0.0450 0.667 Uiso 1 1 calc R . . . .
H1KB H -0.6173 -0.4089 -0.0022 0.667 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
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'
Y Y -2.7962 3.5667 '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
P1 Pd1 P3 106.00(5) . .
P2 Pd1 P1 117.43(5) . .
P2 Pd1 P3 105.20(5) . .
P4 Pd1 P1 114.39(5) . .
P4 Pd1 P2 104.22(5) . .
P4 Pd1 P3 109.10(5) . .
O1 Y1 Cl1 80.80(10) . .
N1 Y1 Cl1 114.00(11) . .
N1 Y1 O1 81.55(13) . .
N1 Y1 N2 132.63(14) . .
N1 Y1 N3 98.37(15) . .
N2 Y1 Cl1 106.29(10) . .
N2 Y1 O1 81.32(14) . .
N3 Y1 Cl1 86.04(11) . .
N3 Y1 O1 165.47(15) . .
N3 Y1 N2 108.48(15) . .
Li1 Cl1 Y1 165.1(5) . .
N1 P1 Pd1 108.99(15) . .
N1 P1 C7 106.3(2) . .
N1 P1 C13 108.7(2) . .
C7 P1 Pd1 116.41(17) . .
C13 P1 Pd1 114.88(17) . .
C13 P1 C7 100.9(2) . .
N2 P2 Pd1 106.65(14) . .
N2 P2 C25 106.8(2) . .
N2 P2 C31 109.4(2) . .
C25 P2 Pd1 116.45(15) . .
C31 P2 Pd1 116.36(15) . .
C31 P2 C25 100.8(2) . .
N3 P3 Pd1 105.94(15) . .
N3 P3 C43 107.0(2) . .
N3 P3 C49 104.5(2) . .
C43 P3 Pd1 116.20(16) . .
C43 P3 C49 101.9(2) . .
C49 P3 Pd1 120.23(18) . .
N4 P4 Pd1 107.50(16) . .
N4 P4 C61A 102.6(2) . .
N4 P4 C67 104.9(2) . .
C61A P4 Pd1 120.24(19) . .
C67 P4 Pd1 117.71(18) . .
C67 P4 C61A 102.0(3) . .
C73 O1 Y1 123.3(4) . .
C73 O1 C76 104.4(4) . .
C76 O1 Y1 131.6(3) . .
C77A O2 Li1 130.3(12) . .
C80B O2 Li1 117.2(17) . .
C80B O2 C77A 112(2) . .
C77B O2 Li1 119.2(11) . .
C77B O2 C80A 113.1(11) . .
C80A O2 Li1 126.1(9) . .
C85A O4 Li1 130(3) . .
C85A O4 C88A 104(3) . .
C88A O4 Li1 118.3(16) . .
C85B O4 Li1 119.2(9) . .
C85B O4 C88B 109.8(15) . .
C88B O4 Li1 112.2(12) . .
P1 N1 Y1 104.0(2) . .
C1 N1 Y1 127.3(3) . .
C1 N1 P1 128.6(3) . .
P2 N2 Y1 102.18(17) . .
C19 N2 Y1 129.6(3) . .
C19 N2 P2 126.7(3) . .
P3 N3 Y1 102.74(19) . .
C37 N3 Y1 135.0(3) . .
C37 N3 P3 122.2(4) . .
C55 N4 P4 135.4(4) . .
C2 C1 N1 118.8(5) . .
C6 C1 N1 125.0(5) . .
C6 C1 C2 116.2(5) . .
C1 C2 C3 122.1(6) . .
C4 C3 C2 120.7(6) . .
C5 C4 C3 117.9(6) . .
C4 C5 C6 121.9(6) . .
C1 C6 C5 121.1(6) . .
C8 C7 P1 121.6(4) . .
C12 C7 P1 120.0(4) . .
C12 C7 C8 118.1(5) . .
C7 C8 C9 120.4(5) . .
C10 C9 C8 120.4(6) . .
C9 C10 C11 120.0(5) . .
C10 C11 C12 119.5(6) . .
C7 C12 C11 121.6(5) . .
C14 C13 P1 126.0(4) . .
C14 C13 C18 117.5(5) . .
C18 C13 P1 116.4(4) . .
C13 C14 C15 120.9(5) . .
C16 C15 C14 120.2(5) . .
C17 C16 C15 119.6(6) . .
C16 C17 C18 120.1(6) . .
C17 C18 C13 121.8(5) . .
N2 C19 C24 123.9(5) . .
C20 C19 N2 119.4(5) . .
C20 C19 C24 116.7(5) . .
C19 C20 C21 122.4(6) . .
C20 C21 C22 120.1(6) . .
C23 C22 C21 118.9(5) . .
C22 C23 C24 121.5(6) . .
C23 C24 C19 120.4(6) . .
C26 C25 P2 118.9(4) . .
C26 C25 C30 117.9(5) . .
C30 C25 P2 123.1(4) . .
C25 C26 C27 121.0(5) . .
C28 C27 C26 119.9(6) . .
C27 C28 C29 120.1(6) . .
C28 C29 C30 120.1(6) . .
C29 C30 C25 121.0(5) . .
C32 C31 P2 122.2(4) . .
C32 C31 C36 117.5(5) . .
C36 C31 P2 119.9(4) . .
C33 C32 C31 120.8(5) . .
C34 C33 C32 120.9(6) . .
C33 C34 C35 119.5(5) . .
C36 C35 C34 120.0(6) . .
C35 C36 C31 121.1(5) . .
C38 C37 N3 118.2(5) . .
C42 C37 N3 125.4(5) . .
C42 C37 C38 116.3(5) . .
C39 C38 C37 121.6(6) . .
C40 C39 C38 120.0(6) . .
C41 C40 C39 119.0(6) . .
C40 C41 C42 120.7(6) . .
C41 C42 C37 122.4(6) . .
C44 C43 P3 119.6(4) . .
C44 C43 C48 117.8(5) . .
C48 C43 P3 122.3(4) . .
C45 C44 C43 120.4(6) . .
C46 C45 C44 120.2(6) . .
C47 C46 C45 119.9(6) . .
C46 C47 C48 120.2(6) . .
C47 C48 C43 121.4(6) . .
C50 C49 P3 126.6(4) . .
C50 C49 C54 117.6(5) . .
C54 C49 P3 115.8(4) . .
C51 C50 C49 120.7(6) . .
C52 C51 C50 121.0(7) . .
C51 C52 C53 119.6(6) . .
C52 C53 C54 120.8(7) . .
C53 C54 C49 120.3(6) . .
C56 C55 N4 118.7(5) . .
C56 C55 C60 118.4(6) . .
C60 C55 N4 122.9(5) . .
C55 C56 C57 121.2(6) . .
C58 C57 C56 120.6(7) . .
C57 C58 C59 119.5(7) . .
C58 C59 C60 120.3(7) . .
C55 C60 C59 119.9(6) . .
C62A C61A P4 117.3(5) . .
C62A C61A C66A 118.7(6) . .
C66A C61A P4 123.8(5) . .
C61A C62A C63A 120.5(7) . .
C64B C63A C62A 120.6(8) . .
C65A C64B C63A 119.5(7) . .
C64B C65A C66A 120.3(8) . .
C61A C66A C65A 120.4(7) . .
C68 C67 P4 123.7(4) . .
C72 C67 P4 118.5(4) . .
C72 C67 C68 117.4(5) . .
C69 C68 C67 120.1(6) . .
C70 C69 C68 121.6(7) . .
C71 C70 C69 119.0(6) . .
C70 C71 C72 120.7(7) . .
C71 C72 C67 121.1(6) . .
O1 C73 C74 105.3(6) . .
C73 C74 C75 103.6(6) . .
C76 C75 C74 105.1(6) . .
O1 C76 C75 103.9(5) . .
C78A C79 C80B 107(2) . .
C80A C79 C78B 113.1(13) . .
C82 C83 C84A 108.3(14) . .
C82 C83 C84B 110(2) . .
O2 Li1 Cl1 115.3(8) . .
O2 Li1 O4 108.1(8) . .
O2 Li1 O3B 107.6(11) . .
O4 Li1 Cl1 110.4(8) . .
O4 Li1 O3B 104.3(10) . .
O3A Li1 Cl1 103.5(8) . .
O3A Li1 O2 105.5(9) . .
O3A Li1 O4 114.1(9) . .
O3B Li1 Cl1 110.6(10) . .
C81A O3A Li1 125.8(13) . .
C84A O3A Li1 116.6(11) . .
C84A O3A C81A 101.8(17) . .
O2 C77A C78A 108(2) . .
C79 C78A C77A 104(2) . .
O2 C80B C79 105(3) . .
C82 C81A O3A 100.6(15) . .
C83 C82 C81A 93(2) . .
C83 C82 C81B 107.2(19) . .
O3A C84A C83 98.7(12) . .
C86A C85A O4 117(5) . .
C85A C86A C87A 105(3) . .
C88A C87A C86A 103(3) . .
C87A C88A O4 110(3) . .
C81B O3B Li1 108.1(16) . .
C81B O3B C84B 97(2) . .
C84B O3B Li1 109.4(18) . .
O2 C77B C78B 104.0(13) . .
C79 C78B C77B 102.5(12) . .
C79 C80A O2 101.8(11) . .
O3B C81B C82 97.1(17) . .
C83 C84B O3B 102(2) . .
O4 C85B C86B 100.4(15) . .
C87B C86B C85B 109(2) . .
C88B C87B C86B 105(2) . .
O4 C88B C87B 107(2) . .
C89 O5 C92 101.9(10) . .
C90 C89 O5 108.9(14) . .
C91 C90 C89 108.8(16) . .
C90 C91 C92 107.3(16) . .
C91 C92 O5 101.3(12) . .
C1J O6 C1K 93.4(15) . .
C1I C1J O6 102.5(17) . .
C1H C1I C1J 105.5(18) . .
C1I C1H C1K 108.1(18) . .
C1H C1K O6 101.5(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.3689(14) .
Pd1 P2 2.3622(12) .
Pd1 P3 2.3934(14) .
Pd1 P4 2.3595(14) .
Y1 Cl1 2.6548(15) .
Y1 O1 2.478(4) .
Y1 N1 2.288(4) .
Y1 N2 2.353(4) .
Y1 N3 2.311(4) .
Cl1 Li1 2.292(15) .
P1 N1 1.664(4) .
P1 C7 1.850(5) .
P1 C13 1.849(5) .
P2 N2 1.664(4) .
P2 C25 1.863(5) .
P2 C31 1.847(5) .
P3 N3 1.671(5) .
P3 C43 1.840(5) .
P3 C49 1.853(5) .
P4 N4 1.696(5) .
P4 C61A 1.846(5) .
P4 C67 1.830(5) .
O1 C73 1.443(7) .
O1 C76 1.452(7) .
O2 Li1 1.953(16) .
O2 C77A 1.41(2) .
O2 C80B 1.28(4) .
O2 C77B 1.445(18) .
O2 C80A 1.460(17) .
O4 Li1 1.967(18) .
O4 C85A 1.35(5) .
O4 C88A 1.49(3) .
O4 C85B 1.454(17) .
O4 C88B 1.49(3) .
N1 C1 1.424(7) .
N2 C19 1.416(6) .
N3 C37 1.417(6) .
N4 C55 1.414(7) .
C1 C2 1.386(8) .
C1 C6 1.380(8) .
C2 C3 1.386(8) .
C3 C4 1.367(9) .
C4 C5 1.358(9) .
C5 C6 1.389(9) .
C7 C8 1.394(7) .
C7 C12 1.374(7) .
C8 C9 1.400(7) .
C9 C10 1.359(9) .
C10 C11 1.387(9) .
C11 C12 1.389(7) .
C13 C14 1.385(7) .
C13 C18 1.388(7) .
C14 C15 1.400(8) .
C15 C16 1.379(9) .
C16 C17 1.370(9) .
C17 C18 1.386(8) .
C19 C20 1.381(8) .
C19 C24 1.419(7) .
C20 C21 1.383(8) .
C21 C22 1.390(9) .
C22 C23 1.364(9) .
C23 C24 1.388(7) .
C25 C26 1.382(7) .
C25 C30 1.390(7) .
C26 C27 1.400(8) .
C27 C28 1.366(8) .
C28 C29 1.371(8) .
C29 C30 1.389(8) .
C31 C32 1.395(7) .
C31 C36 1.395(7) .
C32 C33 1.379(8) .
C33 C34 1.363(8) .
C34 C35 1.386(8) .
C35 C36 1.379(7) .
C37 C38 1.398(8) .
C37 C42 1.387(7) .
C38 C39 1.394(8) .
C39 C40 1.383(9) .
C40 C41 1.370(9) .
C41 C42 1.377(8) .
C43 C44 1.397(7) .
C43 C48 1.402(8) .
C44 C45 1.393(8) .
C45 C46 1.392(9) .
C46 C47 1.368(9) .
C47 C48 1.383(8) .
C49 C50 1.388(8) .
C49 C54 1.403(8) .
C50 C51 1.382(8) .
C51 C52 1.360(10) .
C52 C53 1.362(10) .
C53 C54 1.385(8) .
C55 C56 1.376(8) .
C55 C60 1.385(8) .
C56 C57 1.378(9) .
C57 C58 1.364(10) .
C58 C59 1.370(10) .
C59 C60 1.405(9) .
C61A C62A 1.376(9) .
C61A C66A 1.379(8) .
C62A C63A 1.385(9) .
C63A C64B 1.373(12) .
C64B C65A 1.359(12) .
C65A C66A 1.400(9) .
C67 C68 1.404(8) .
C67 C72 1.403(8) .
C68 C69 1.392(8) .
C69 C70 1.376(10) .
C70 C71 1.368(10) .
C71 C72 1.395(9) .
C73 C74 1.462(10) .
C74 C75 1.543(11) .
C75 C76 1.509(10) .
C79 C78A 1.40(3) .
C79 C80B 1.52(3) .
C79 C78B 1.46(2) .
C79 C80A 1.41(2) .
C83 C82 1.27(2) .
C83 C84A 1.69(2) .
C83 C84B 1.31(3) .
Li1 O3A 1.94(2) .
Li1 O3B 2.19(3) .
O3A C81A 1.55(3) .
O3A C84A 1.40(2) .
C77A C78A 1.42(3) .
C81A C82 1.52(3) .
C82 C81B 1.61(3) .
C85A C86A 1.25(5) .
C86A C87A 1.62(4) .
C87A C88A 1.35(4) .
O3B C81B 1.44(3) .
O3B C84B 1.56(4) .
C77B C78B 1.52(3) .
C85B C86B 1.62(3) .
C86B C87B 1.50(4) .
C87B C88B 1.50(3) .
O5 C89 1.436(13) .
O5 C92 1.559(15) .
C89 C90 1.412(18) .
C90 C91 1.393(19) .
C91 C92 1.450(17) .
O6 C1J 1.50(2) .
O6 C1K 1.59(2) .
C1J C1I 1.47(2) .
C1I C1H 1.40(2) .
C1H C1K 1.45(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Pd1 P1 N1 Y1 -0.48(19) . . . .
Pd1 P1 N1 C1 177.5(4) . . . .
Pd1 P1 C7 C8 116.0(4) . . . .
Pd1 P1 C7 C12 -57.6(5) . . . .
Pd1 P1 C13 C14 123.8(5) . . . .
Pd1 P1 C13 C18 -56.2(5) . . . .
Pd1 P2 N2 Y1 -23.84(18) . . . .
Pd1 P2 N2 C19 169.0(4) . . . .
Pd1 P2 C25 C26 -90.0(4) . . . .
Pd1 P2 C25 C30 87.8(4) . . . .
Pd1 P2 C31 C32 118.9(4) . . . .
Pd1 P2 C31 C36 -54.0(5) . . . .
Pd1 P3 N3 Y1 -23.79(19) . . . .
Pd1 P3 N3 C37 158.0(4) . . . .
Pd1 P3 C43 C44 103.6(4) . . . .
Pd1 P3 C43 C48 -69.8(4) . . . .
Pd1 P3 C49 C50 124.6(5) . . . .
Pd1 P3 C49 C54 -55.8(5) . . . .
Pd1 P4 N4 C55 170.9(5) . . . .
Pd1 P4 C61A C62A -59.4(6) . . . .
Pd1 P4 C61A C66A 116.0(5) . . . .
Pd1 P4 C67 C68 115.6(4) . . . .
Pd1 P4 C67 C72 -56.2(5) . . . .
Y1 O1 C73 C74 -128.9(5) . . . .
Y1 O1 C76 C75 133.6(5) . . . .
Y1 N1 C1 C2 -25.8(7) . . . .
Y1 N1 C1 C6 150.5(5) . . . .
Y1 N2 C19 C20 32.4(7) . . . .
Y1 N2 C19 C24 -147.8(4) . . . .
Y1 N3 C37 C38 41.1(7) . . . .
Y1 N3 C37 C42 -140.7(5) . . . .
P1 N1 C1 C2 156.6(4) . . . .
P1 N1 C1 C6 -27.1(8) . . . .
P1 C7 C8 C9 -176.7(5) . . . .
P1 C7 C12 C11 177.3(4) . . . .
P1 C13 C14 C15 -179.2(5) . . . .
P1 C13 C18 C17 179.9(5) . . . .
P2 N2 C19 C20 -164.0(4) . . . .
P2 N2 C19 C24 15.8(8) . . . .
P2 C25 C26 C27 178.8(4) . . . .
P2 C25 C30 C29 -178.1(4) . . . .
P2 C31 C32 C33 -176.4(4) . . . .
P2 C31 C36 C35 178.2(4) . . . .
P3 N3 C37 C38 -141.3(4) . . . .
P3 N3 C37 C42 36.8(7) . . . .
P3 C43 C44 C45 -175.2(4) . . . .
P3 C43 C48 C47 176.7(4) . . . .
P3 C49 C50 C51 179.8(5) . . . .
P3 C49 C54 C53 179.8(6) . . . .
P4 N4 C55 C56 -179.6(4) . . . .
P4 N4 C55 C60 -1.5(8) . . . .
P4 C61A C62A C63A 176.3(6) . . . .
P4 C61A C66A C65A -175.7(6) . . . .
P4 C67 C68 C69 -172.4(4) . . . .
P4 C67 C72 C71 173.6(5) . . . .
O1 C73 C74 C75 -30.1(8) . . . .
O2 C77A C78A C79 16(3) . . . .
O2 C77B C78B C79 18(2) . . . .
O4 C85A C86A C87A -4(6) . . . .
O4 C85B C86B C87B -16(3) . . . .
N1 P1 C7 C8 -5.6(5) . . . .
N1 P1 C7 C12 -179.2(4) . . . .
N1 P1 C13 C14 -113.8(5) . . . .
N1 P1 C13 C18 66.2(5) . . . .
N1 C1 C2 C3 175.5(5) . . . .
N1 C1 C6 C5 -174.8(6) . . . .
N2 P2 C25 C26 29.0(4) . . . .
N2 P2 C25 C30 -153.2(4) . . . .
N2 P2 C31 C32 -2.0(5) . . . .
N2 P2 C31 C36 -174.8(4) . . . .
N2 C19 C20 C21 -176.7(5) . . . .
N2 C19 C24 C23 176.8(5) . . . .
N3 P3 C43 C44 -14.4(5) . . . .
N3 P3 C43 C48 172.2(4) . . . .
N3 P3 C49 C50 -116.7(5) . . . .
N3 P3 C49 C54 62.8(5) . . . .
N3 C37 C38 C39 178.7(5) . . . .
N3 C37 C42 C41 -177.8(5) . . . .
N4 P4 C61A C62A 59.8(5) . . . .
N4 P4 C61A C66A -124.8(5) . . . .
N4 P4 C67 C68 -3.8(5) . . . .
N4 P4 C67 C72 -175.7(4) . . . .
N4 C55 C56 C57 177.4(6) . . . .
N4 C55 C60 C59 -177.8(6) . . . .
C1 C2 C3 C4 -0.1(10) . . . .
C2 C1 C6 C5 1.6(9) . . . .
C2 C3 C4 C5 0.8(10) . . . .
C3 C4 C5 C6 -0.3(11) . . . .
C4 C5 C6 C1 -0.9(11) . . . .
C6 C1 C2 C3 -1.1(9) . . . .
C7 P1 N1 Y1 125.7(2) . . . .
C7 P1 N1 C1 -56.3(5) . . . .
C7 P1 C13 C14 -2.3(6) . . . .
C7 P1 C13 C18 177.8(4) . . . .
C7 C8 C9 C10 0.7(10) . . . .
C8 C7 C12 C11 3.5(8) . . . .
C8 C9 C10 C11 1.0(10) . . . .
C9 C10 C11 C12 -0.4(10) . . . .
C10 C11 C12 C7 -1.8(9) . . . .
C12 C7 C8 C9 -2.9(8) . . . .
C13 P1 N1 Y1 -126.4(2) . . . .
C13 P1 N1 C1 51.6(5) . . . .
C13 P1 C7 C8 -119.0(5) . . . .
C13 P1 C7 C12 67.4(5) . . . .
C13 C14 C15 C16 -0.2(10) . . . .
C14 C13 C18 C17 -0.1(9) . . . .
C14 C15 C16 C17 -1.1(11) . . . .
C15 C16 C17 C18 1.8(10) . . . .
C16 C17 C18 C13 -1.2(10) . . . .
C18 C13 C14 C15 0.8(9) . . . .
C19 C20 C21 C22 -1.9(9) . . . .
C20 C19 C24 C23 -3.4(8) . . . .
C20 C21 C22 C23 0.1(9) . . . .
C21 C22 C23 C24 -0.1(10) . . . .
C22 C23 C24 C19 1.8(9) . . . .
C24 C19 C20 C21 3.5(9) . . . .
C25 P2 N2 Y1 -149.00(18) . . . .
C25 P2 N2 C19 43.9(5) . . . .
C25 P2 C31 C32 -114.2(4) . . . .
C25 P2 C31 C36 72.9(4) . . . .
C25 C26 C27 C28 -0.5(8) . . . .
C26 C25 C30 C29 -0.3(8) . . . .
C26 C27 C28 C29 -0.5(9) . . . .
C27 C28 C29 C30 1.0(9) . . . .
C28 C29 C30 C25 -0.6(8) . . . .
C30 C25 C26 C27 0.9(8) . . . .
C31 P2 N2 Y1 102.8(2) . . . .
C31 P2 N2 C19 -64.4(5) . . . .
C31 P2 C25 C26 143.2(4) . . . .
C31 P2 C25 C30 -39.0(5) . . . .
C31 C32 C33 C34 0.3(9) . . . .
C32 C31 C36 C35 5.0(8) . . . .
C32 C33 C34 C35 1.4(9) . . . .
C33 C34 C35 C36 0.2(9) . . . .
C34 C35 C36 C31 -3.5(9) . . . .
C36 C31 C32 C33 -3.4(8) . . . .
C37 C38 C39 C40 -0.1(10) . . . .
C38 C37 C42 C41 0.4(9) . . . .
C38 C39 C40 C41 -0.9(10) . . . .
C39 C40 C41 C42 1.7(10) . . . .
C40 C41 C42 C37 -1.4(10) . . . .
C42 C37 C38 C39 0.4(9) . . . .
C43 P3 N3 Y1 100.8(2) . . . .
C43 P3 N3 C37 -77.5(4) . . . .
C43 P3 C49 C50 -5.5(6) . . . .
C43 P3 C49 C54 174.0(5) . . . .
C43 C44 C45 C46 -0.4(8) . . . .
C44 C43 C48 C47 3.2(8) . . . .
C44 C45 C46 C47 0.7(9) . . . .
C45 C46 C47 C48 0.9(9) . . . .
C46 C47 C48 C43 -2.9(9) . . . .
C48 C43 C44 C45 -1.5(7) . . . .
C49 P3 N3 Y1 -151.7(2) . . . .
C49 P3 N3 C37 30.0(5) . . . .
C49 P3 C43 C44 -123.8(4) . . . .
C49 P3 C43 C48 62.8(5) . . . .
C49 C50 C51 C52 0.6(11) . . . .
C50 C49 C54 C53 -0.6(10) . . . .
C50 C51 C52 C53 -1.2(13) . . . .
C51 C52 C53 C54 0.9(13) . . . .
C52 C53 C54 C49 0.1(12) . . . .
C54 C49 C50 C51 0.3(9) . . . .
C55 C56 C57 C58 0.4(12) . . . .
C56 C55 C60 C59 0.4(9) . . . .
C56 C57 C58 C59 0.4(13) . . . .
C57 C58 C59 C60 -0.8(12) . . . .
C58 C59 C60 C55 0.4(10) . . . .
C60 C55 C56 C57 -0.8(9) . . . .
C61A P4 N4 C55 43.2(6) . . . .
C61A P4 C67 C68 -110.6(5) . . . .
C61A P4 C67 C72 77.6(5) . . . .
C61A C62A C63A C64B -1.4(12) . . . .
C62A C61A C66A C65A -0.4(10) . . . .
C62A C63A C64B C65A 1.8(13) . . . .
C63A C64B C65A C66A -1.5(13) . . . .
C64B C65A C66A C61A 0.8(12) . . . .
C66A C61A C62A C63A 0.7(10) . . . .
C67 P4 N4 C55 -63.0(5) . . . .
C67 P4 C61A C62A 168.2(5) . . . .
C67 P4 C61A C66A -16.4(6) . . . .
C67 C68 C69 C70 -1.1(9) . . . .
C68 C67 C72 C71 1.2(8) . . . .
C68 C69 C70 C71 1.9(10) . . . .
C69 C70 C71 C72 -1.2(10) . . . .
C70 C71 C72 C67 -0.4(10) . . . .
C72 C67 C68 C69 -0.5(8) . . . .
C73 O1 C76 C75 -37.6(6) . . . .
C73 C74 C75 C76 6.9(9) . . . .
C74 C75 C76 O1 18.4(7) . . . .
C76 O1 C73 C74 43.2(7) . . . .
C83 C82 C81B O3B -22(3) . . . .
Li1 O2 C77A C78A 173.9(16) . . . .
Li1 O2 C80B C79 176.6(15) . . . .
Li1 O2 C77B C78B -173.7(13) . . . .
Li1 O2 C80A C79 158.2(12) . . . .
Li1 O4 C85A C86A 155(3) . . . .
Li1 O4 C88A C87A -159(2) . . . .
Li1 O4 C85B C86B 159.6(16) . . . .
Li1 O4 C88B C87B -166.5(16) . . . .
Li1 O3A C81A C82 -176.6(14) . . . .
Li1 O3A C84A C83 -158.1(14) . . . .
Li1 O3B C81B C82 153.4(15) . . . .
Li1 O3B C84B C83 -164(2) . . . .
O3A C81A C82 C83 -60(2) . . . .
O3A C81A C82 C81B 56(2) . . . .
C77A O2 C80B C79 0(3) . . . .
C77A O2 C77B C78B 67(3) . . . .
C77A O2 C80A C79 -43.6(18) . . . .
C78A C79 C80B O2 10(3) . . . .
C78A C79 C78B C77B -95(3) . . . .
C78A C79 C80A O2 53.6(18) . . . .
C80B O2 C77A C78A -10(3) . . . .
C80B O2 C77B C78B -37(3) . . . .
C80B O2 C80A C79 77(4) . . . .
C80B C79 C78A C77A -16(3) . . . .
C80B C79 C78B C77B 3(3) . . . .
C80B C79 C80A O2 -59(4) . . . .
C81A O3A C84A C83 -17(2) . . . .
C81A C82 C81B O3B -92(3) . . . .
C82 C83 C84A O3A -22(3) . . . .
C82 C83 C84B O3B 40(3) . . . .
C84A C83 C82 C81A 49(3) . . . .
C84A C83 C82 C81B 17(3) . . . .
C84A C83 C84B O3B -51(2) . . . .
C84A O3A C81A C82 48(2) . . . .
C85A O4 C88A C87A -7(4) . . . .
C85A O4 C85B C86B -82(4) . . . .
C85A O4 C88B C87B 11(4) . . . .
C85A C86A C87A C88A -1(4) . . . .
C86A C87A C88A O4 5(3) . . . .
C88A O4 C85A C86A 7(5) . . . .
C88A O4 C85B C86B 41(2) . . . .
C88A O4 C88B C87B -58(4) . . . .
C77B O2 C77A C78A -100(3) . . . .
C77B O2 C80B C79 39(3) . . . .
C77B O2 C80A C79 -8(2) . . . .
C78B C79 C78A C77A 77(3) . . . .
C78B C79 C80B O2 -26(3) . . . .
C78B C79 C80A O2 21(2) . . . .
C80A O2 C77A C78A 17(2) . . . .
C80A O2 C80B C79 -67(3) . . . .
C80A O2 C77B C78B -7(2) . . . .
C80A C79 C78A C77A -42(2) . . . .
C80A C79 C80B O2 84(5) . . . .
C80A C79 C78B C77B -25(2) . . . .
C81B O3B C84B C83 -53(3) . . . .
C84B C83 C82 C81A 20(3) . . . .
C84B C83 C82 C81B -13(3) . . . .
C84B C83 C84A O3A 76(3) . . . .
C84B O3B C81B C82 41(2) . . . .
C85B O4 C85A C86A 65(4) . . . .
C85B O4 C88A C87A -40(3) . . . .
C85B O4 C88B C87B -31(2) . . . .
C85B C86B C87B C88B -1(3) . . . .
C86B C87B C88B O4 19(3) . . . .
C88B O4 C85A C86A -22(6) . . . .
C88B O4 C88A C87A 115(5) . . . .
C88B O4 C85B C86B 28(2) . . . .
O5 C89 C90 C91 3(2) . . . .
C89 O5 C92 C91 32.4(15) . . . .
C89 C90 C91 C92 20(2) . . . .
C90 C91 C92 O5 -32.1(18) . . . .
C92 O5 C89 C90 -22.0(17) . . . .
O6 C1J C1I C1H -38(3) . . . .
C1J O6 C1K C1H -47(3) . . . .
C1J C1I C1H C1K 5(4) . . . .
C1I C1H C1K O6 27(4) . . . .
C1K O6 C1J C1I 50(2) . . . .
