# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1a
_database_code_depnum_ccdc_archive 'CCDC 1400333'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_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_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4049(9)
_cell_length_b                   15.2317(9)
_cell_length_c                   22.790(2)
_cell_angle_alpha                99.348(6)
_cell_angle_beta                 98.546(6)
_cell_angle_gamma                99.455(5)
_cell_volume                     4455.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18069
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      1.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9720
_reflns_number_total             15855
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_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_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      0.892
_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
_refine_special_details          
;
 ?
;
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 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_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
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_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
_geom_torsion_publ_flag
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) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 1400334'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2

#============================================
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C88 H93 Cl Li Lu N4 O4 P4 Pd, 2(C4 H8 O)'
_chemical_formula_sum            'C96 H109 Cl Li Lu N4 O6 P4 Pd'
_chemical_formula_weight         1862.51
_chemical_melting_point          ?
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'
Lu Lu -0.4720 5.8584 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.559(3)
_cell_length_b                   28.870(6)
_cell_length_c                   22.627(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.84(3)
_cell_angle_gamma                90
_cell_volume                     8856(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10535
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      1.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.47
_exptl_absorpt_correction_T_max  0.9162
_exptl_absorpt_correction_T_min  0.8049
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.067
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_unetI/netI     0.4563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_min         1.411
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
 147 frames, detector distance = 120 mm
;
_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_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6499
_reflns_number_total             17364
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         17364
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.1967
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      0.806
_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)+(0.0166P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          
;
 ?
;
_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
 C86B, C87B, C85A, C88A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, C77, C78, C79, C80
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C85B, C88B, C86A, C87A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3B, C81B, C82B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3A, C81A, C82A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O2 \\sim C77 \\sim C78 \\sim C79 \\sim C80: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C82B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C81A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C86B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C87B) \\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(C87A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C86A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C86A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C80) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C85A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C85B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Same fragment restrains
{O6, C93, C94, C95, C96} sigma for 1-2: 0.02, 1-3: 0.02
as
{O5, C89, C90, C91, C92}
5. Others
 Sof(H83C)=Sof(H83D)=Sof(C82B)=Sof(H82C)=Sof(H82D)=1-FVAR(1)
 Sof(H83A)=Sof(H83B)=Sof(C82A)=Sof(H82A)=Sof(H82B)=FVAR(1)
 Fixed Sof: H84C(0.5) H84D(0.5) H84A(0.5) H84B(0.5) C81A(0.5) H81A(0.5)
 H81B(0.5) C85B(0.5) H85A(0.5) H85B(0.5) C86B(0.5) H86A(0.5) H86B(0.5)
 C87B(0.5) H87A(0.5) H87B(0.5) C88B(0.5) H88A(0.5) H88B(0.5) C81B(0.5)
 H81C(0.5) H81D(0.5) C85A(0.5) H85C(0.5) H85D(0.5) C86A(0.5) H86C(0.5)
 H86D(0.5) C87A(0.5) H87C(0.5) H87D(0.5) C88A(0.5) H88C(0.5) H88D(0.5) O3B(0.5)
 O3A(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), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C83(H83C,H83D),
 C83(H83A,H83B), C84(H84C,H84D), C84(H84A,H84B), C81A(H81A,H81B), C82A(H82A,
 H82B), C85B(H85A,H85B), C86B(H86A,H86B), C87B(H87A,H87B), C88B(H88A,H88B),
 C81B(H81C,H81D), C82B(H82C,H82D), C85A(H85C,H85D), C86A(H86C,H86D), C87A(H87C,
 H87D), C88A(H88C,H88D), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B),
 C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B)
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), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Lu1 Lu 0.40285(4) 0.17685(2) 0.89467(2) 0.03778(12) Uani 1 1 d . . . . .
Pd1 Pd 0.38986(7) 0.27710(3) 0.90100(4) 0.0393(2) Uani 1 1 d . . . . .
Cl1 Cl 0.3971(2) 0.09202(9) 0.85348(14) 0.0613(8) Uani 1 1 d . . . . .
P1 P 0.5573(2) 0.25541(10) 0.89687(12) 0.0441(8) Uani 1 1 d . . . . .
P2 P 0.3193(2) 0.25142(9) 0.80786(11) 0.0421(7) Uani 1 1 d . . . . .
P3 P 0.2883(2) 0.24454(10) 0.97499(12) 0.0418(8) Uani 1 1 d . . . . .
P4 P 0.3923(3) 0.35857(9) 0.90135(15) 0.0539(9) Uani 1 1 d . . . . .
O1 O 0.4901(6) 0.1377(3) 0.9760(3) 0.056(2) Uani 1 1 d . . . . .
O2 O 0.2906(8) -0.0140(3) 0.8228(5) 0.108(3) Uani 1 1 d . U . . .
O4 O 0.3877(9) 0.0398(4) 0.7148(5) 0.094(3) Uani 1 1 d . U . . .
N1 N 0.5592(7) 0.2012(3) 0.8710(3) 0.045(2) Uani 1 1 d . . . . .
N2 N 0.3012(7) 0.1934(2) 0.8196(3) 0.047(3) Uani 1 1 d . . . . .
N3 N 0.2948(6) 0.1870(3) 0.9687(3) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.4527(8) 0.3742(3) 0.8398(4) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.5086 0.3602 0.8432 0.077 Uiso 1 1 d R . . . .
C1 C 0.6407(8) 0.1798(4) 0.8439(4) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.6229(10) 0.1433(4) 0.8052(4) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.5574 0.1328 0.7983 0.066 Uiso 1 1 calc R . . . .
C3 C 0.7013(10) 0.1221(4) 0.7765(5) 0.062(3) Uani 1 1 d . . . . .
H3 H 0.6869 0.0976 0.7496 0.074 Uiso 1 1 calc R . . . .
C4 C 0.7975(10) 0.1346(4) 0.7851(6) 0.068(4) Uani 1 1 d . . . . .
H4A H 0.8495 0.1186 0.7660 0.082 Uiso 1 1 calc R . . . .
C5 C 0.8164(9) 0.1717(4) 0.8230(5) 0.062(3) Uani 1 1 d . . . . .
H5 H 0.8823 0.1819 0.8295 0.075 Uiso 1 1 calc R . . . .
C6 C 0.7399(9) 0.1937(3) 0.8510(4) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.7545 0.2192 0.8762 0.056 Uiso 1 1 calc R . . . .
C7 C 0.6342(8) 0.2576(4) 0.9651(5) 0.046(3) Uani 1 1 d . . . . .
C8 C 0.6795(8) 0.2195(4) 0.9875(4) 0.054(3) Uani 1 1 d . . . . .
H8 H 0.6735 0.1912 0.9663 0.064 Uiso 1 1 calc R . . . .
C9 C 0.7345(9) 0.2197(5) 1.0401(5) 0.064(4) Uani 1 1 d . . . . .
H9 H 0.7651 0.1920 1.0538 0.077 Uiso 1 1 calc R . . . .
C10 C 0.7444(9) 0.2596(5) 1.0720(5) 0.066(4) Uani 1 1 d . . . . .
H10 H 0.7833 0.2605 1.1072 0.079 Uiso 1 1 calc R . . . .
C11 C 0.6971(10) 0.2981(5) 1.0518(5) 0.070(4) Uani 1 1 d . . . . .
H11 H 0.7028 0.3262 1.0735 0.084 Uiso 1 1 calc R . . . .
C12 C 0.6383(9) 0.2972(4) 0.9983(5) 0.060(3) Uani 1 1 d . . . . .
H12 H 0.6026 0.3239 0.9860 0.072 Uiso 1 1 calc R . . . .
C13 C 0.6364(9) 0.2886(4) 0.8441(5) 0.050(3) Uani 1 1 d . . . . .
C14 C 0.6311(8) 0.2787(4) 0.7862(4) 0.050(3) Uani 1 1 d . . . . .
H14 H 0.5872 0.2551 0.7729 0.060 Uiso 1 1 calc R . . . .
C15 C 0.6875(10) 0.3018(4) 0.7456(5) 0.064(4) Uani 1 1 d . . . . .
H15 H 0.6826 0.2933 0.7051 0.077 Uiso 1 1 calc R . . . .
C16 C 0.7506(10) 0.3368(4) 0.7622(6) 0.069(4) Uani 1 1 d . . . . .
H16 H 0.7888 0.3529 0.7340 0.083 Uiso 1 1 calc R . . . .
C17 C 0.7562(10) 0.3474(4) 0.8208(6) 0.073(4) Uani 1 1 d . . . . .
H17 H 0.7997 0.3714 0.8332 0.087 Uiso 1 1 calc R . . . .
C18 C 0.7011(9) 0.3248(4) 0.8630(5) 0.066(3) Uani 1 1 d . . . . .
H18 H 0.7063 0.3331 0.9036 0.079 Uiso 1 1 calc R . . . .
C19 C 0.2247(8) 0.1698(3) 0.7887(4) 0.041(3) Uani 1 1 d . . . . .
C20 C 0.1657(9) 0.1390(4) 0.8218(5) 0.052(3) Uani 1 1 d . . . . .
H20 H 0.1793 0.1344 0.8627 0.062 Uiso 1 1 calc R . . . .
C21 C 0.0889(9) 0.1155(4) 0.7950(5) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.0502 0.0950 0.8178 0.064 Uiso 1 1 calc R . . . .
C22 C 0.0670(9) 0.1210(4) 0.7366(5) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.0143 0.1041 0.7188 0.060 Uiso 1 1 calc R . . . .
C23 C 0.1224(9) 0.1514(4) 0.7034(5) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.1071 0.1560 0.6627 0.059 Uiso 1 1 calc R . . . .
C24 C 0.2003(8) 0.1750(4) 0.7298(4) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.2382 0.1955 0.7064 0.063 Uiso 1 1 calc R . . . .
C25 C 0.3868(10) 0.2566(4) 0.7391(5) 0.053(3) Uani 1 1 d . . . . .
C26 C 0.4289(9) 0.2180(4) 0.7119(4) 0.053(3) Uani 1 1 d . . . . .
H26 H 0.4187 0.1882 0.7285 0.064 Uiso 1 1 calc R . . . .
C27 C 0.4855(9) 0.2219(5) 0.6610(5) 0.066(4) Uani 1 1 d . . . . .
H27 H 0.5151 0.1953 0.6442 0.079 Uiso 1 1 calc R . . . .
C28 C 0.4980(9) 0.2646(5) 0.6354(5) 0.066(4) Uani 1 1 d . . . . .
H28 H 0.5324 0.2672 0.5993 0.079 Uiso 1 1 calc R . . . .
C29 C 0.4603(10) 0.3040(4) 0.6625(5) 0.061(4) Uani 1 1 d . . . . .
H29 H 0.4704 0.3337 0.6456 0.073 Uiso 1 1 calc R . . . .
C30 C 0.4075(9) 0.2993(4) 0.7148(5) 0.052(3) Uani 1 1 d . . . . .
H30 H 0.3850 0.3264 0.7342 0.062 Uiso 1 1 calc R . . . .
C31 C 0.1989(8) 0.2743(4) 0.7813(4) 0.049(3) Uani 1 1 d . . . . .
C32 C 0.1195(9) 0.2699(5) 0.8198(5) 0.062(3) Uani 1 1 d . . . . .
H32 H 0.1309 0.2563 0.8575 0.074 Uiso 1 1 calc R . . . .
C33 C 0.0274(10) 0.2844(5) 0.8054(5) 0.079(4) Uani 1 1 d . . . . .
H33 H -0.0251 0.2795 0.8321 0.094 Uiso 1 1 calc R . . . .
C34 C 0.0095(11) 0.3065(4) 0.7517(7) 0.081(4) Uani 1 1 d . . . . .
H34 H -0.0546 0.3176 0.7419 0.097 Uiso 1 1 calc R . . . .
C35 C 0.0869(11) 0.3120(4) 0.7122(6) 0.076(4) Uani 1 1 d . . . . .
H35 H 0.0761 0.3268 0.6752 0.091 Uiso 1 1 calc R . . . .
C36 C 0.1798(10) 0.2956(4) 0.7279(5) 0.056(3) Uani 1 1 d . . . . .
H36 H 0.2322 0.2991 0.7008 0.067 Uiso 1 1 calc R . . . .
C37 C 0.2492(8) 0.1534(4) 1.0066(4) 0.046(3) Uani 1 1 d . . . . .
C38 C 0.2487(8) 0.1067(4) 0.9859(5) 0.049(3) Uani 1 1 d . . . . .
H38 H 0.2762 0.0994 0.9487 0.059 Uiso 1 1 calc R . . . .
C39 C 0.2079(10) 0.0722(4) 1.0205(5) 0.070(4) Uani 1 1 d . . . . .
H39 H 0.2084 0.0412 1.0066 0.083 Uiso 1 1 calc R . . . .
C40 C 0.1670(10) 0.0818(4) 1.0739(5) 0.071(4) Uani 1 1 d . . . . .
H40 H 0.1372 0.0580 1.0964 0.085 Uiso 1 1 calc R . . . .
C41 C 0.1700(9) 0.1268(4) 1.0943(5) 0.060(3) Uani 1 1 d . . . . .
H41 H 0.1439 0.1336 1.1321 0.072 Uiso 1 1 calc R . . . .
C42 C 0.2092(8) 0.1613(4) 1.0620(4) 0.049(3) Uani 1 1 d . . . . .
H42 H 0.2095 0.1919 1.0775 0.059 Uiso 1 1 calc R . . . .
C43 C 0.1561(9) 0.2600(4) 0.9729(4) 0.046(3) Uani 1 1 d . . . . .
C44 C 0.0827(8) 0.2287(5) 0.9644(4) 0.052(3) Uani 1 1 d . . . . .
H44 H 0.0987 0.1968 0.9606 0.063 Uiso 1 1 calc R . . . .
C45 C -0.0145(10) 0.2422(5) 0.9613(5) 0.071(4) Uani 1 1 d . . . . .
H45 H -0.0647 0.2197 0.9547 0.085 Uiso 1 1 calc R . . . .
C46 C -0.0388(12) 0.2872(6) 0.9676(6) 0.082(5) Uani 1 1 d . . . . .
H46 H -0.1061 0.2963 0.9657 0.099 Uiso 1 1 calc R . . . .
C47 C 0.0310(11) 0.3187(5) 0.9765(5) 0.074(4) Uani 1 1 d . . . . .
H47 H 0.0132 0.3501 0.9826 0.089 Uiso 1 1 calc R . . . .
C48 C 0.1291(10) 0.3064(4) 0.9769(5) 0.063(4) Uani 1 1 d . . . . .
H48 H 0.1785 0.3296 0.9801 0.075 Uiso 1 1 calc R . . . .
C49 C 0.3240(9) 0.2617(3) 1.0516(4) 0.046(3) Uani 1 1 d . . . . .
C50 C 0.2596(8) 0.2799(4) 1.0940(4) 0.056(3) Uani 1 1 d . . . . .
H50 H 0.1918 0.2844 1.0845 0.067 Uiso 1 1 calc R . . . .
C51 C 0.2967(11) 0.2912(4) 1.1503(5) 0.063(4) Uani 1 1 d . . . . .
H51 H 0.2528 0.3027 1.1792 0.075 Uiso 1 1 calc R . . . .
C52 C 0.3930(11) 0.2862(4) 1.1647(5) 0.066(4) Uani 1 1 d . . . . .
H52 H 0.4165 0.2944 1.2030 0.080 Uiso 1 1 calc R . . . .
C53 C 0.4576(9) 0.2690(5) 1.1232(5) 0.064(3) Uani 1 1 d . . . . .
H53 H 0.5252 0.2644 1.1331 0.077 Uiso 1 1 calc R . . . .
C54 C 0.4210(10) 0.2582(4) 1.0657(5) 0.056(3) Uani 1 1 d . . . . .
H54 H 0.4658 0.2483 1.0363 0.067 Uiso 1 1 calc R . . . .
C55 C 0.4764(9) 0.4163(4) 0.8111(5) 0.052(3) Uani 1 1 d . . . . .
C56 C 0.5381(9) 0.4152(4) 0.7634(5) 0.063(3) Uani 1 1 d . . . . .
H56 H 0.5661 0.3864 0.7524 0.076 Uiso 1 1 calc R . . . .
C57 C 0.5612(11) 0.4536(5) 0.7309(6) 0.079(4) Uani 1 1 d . . . . .
H57 H 0.6022 0.4510 0.6974 0.095 Uiso 1 1 calc R . . . .
C58 C 0.5246(11) 0.4960(5) 0.7474(6) 0.080(4) Uani 1 1 d . . . . .
H58 H 0.5404 0.5233 0.7260 0.096 Uiso 1 1 calc R . . . .
C59 C 0.4642(11) 0.4978(4) 0.7957(6) 0.080(4) Uani 1 1 d . . . . .
H59 H 0.4387 0.5269 0.8074 0.096 Uiso 1 1 calc R . . . .
C60 C 0.4391(10) 0.4587(4) 0.8280(5) 0.064(4) Uani 1 1 d . . . . .
H60 H 0.3971 0.4611 0.8611 0.077 Uiso 1 1 calc R . . . .
C61 C 0.2810(10) 0.3917(4) 0.8956(5) 0.055(3) Uani 1 1 d . . . . .
C62 C 0.2203(12) 0.3841(4) 0.8503(7) 0.088(5) Uani 1 1 d . . . . .
H62 H 0.2427 0.3643 0.8198 0.106 Uiso 1 1 calc R . . . .
C63 C 0.1250(13) 0.4030(6) 0.8439(8) 0.103(5) Uani 1 1 d . . . . .
H63 H 0.0835 0.3952 0.8112 0.123 Uiso 1 1 calc R . . . .
C64 C 0.0944(13) 0.4332(6) 0.8869(9) 0.111(6) Uani 1 1 d . . . . .
H64 H 0.0308 0.4469 0.8836 0.133 Uiso 1 1 calc R . . . .
C65 C 0.1523(14) 0.4436(6) 0.9329(7) 0.106(6) Uani 1 1 d . . . . .
H65 H 0.1308 0.4644 0.9625 0.127 Uiso 1 1 calc R . . . .
C66 C 0.2453(11) 0.4231(5) 0.9368(6) 0.084(4) Uani 1 1 d . . . . .
H66 H 0.2868 0.4311 0.9694 0.101 Uiso 1 1 calc R . . . .
C67 C 0.4528(10) 0.3871(4) 0.9628(5) 0.059(3) Uani 1 1 d . . . . .
C68 C 0.4278(10) 0.3764(4) 1.0192(5) 0.065(4) Uani 1 1 d . . . . .
H68 H 0.3759 0.3548 1.0251 0.078 Uiso 1 1 calc R . . . .
C69 C 0.4736(15) 0.3951(6) 1.0678(7) 0.100(6) Uani 1 1 d . . . . .
H69 H 0.4510 0.3875 1.1061 0.120 Uiso 1 1 calc R . . . .
C70 C 0.5512(14) 0.4246(6) 1.0621(8) 0.105(6) Uani 1 1 d . . . . .
H70 H 0.5862 0.4360 1.0957 0.126 Uiso 1 1 calc R . . . .
C71 C 0.5770(14) 0.4371(5) 1.0059(8) 0.118(7) Uani 1 1 d . . . . .
H71 H 0.6288 0.4587 1.0002 0.141 Uiso 1 1 calc R . . . .
C72 C 0.5300(12) 0.4191(5) 0.9591(6) 0.084(5) Uani 1 1 d . . . . .
H72 H 0.5501 0.4286 0.9209 0.101 Uiso 1 1 calc R . . . .
C73 C 0.5603(12) 0.1017(5) 0.9651(6) 0.093(5) Uani 1 1 d . . . . .
H73A H 0.6286 0.1137 0.9682 0.112 Uiso 1 1 calc R . . . .
H73B H 0.5498 0.0880 0.9254 0.112 Uiso 1 1 calc R . . . .
C74 C 0.5419(16) 0.0680(7) 1.0106(9) 0.138(7) Uani 1 1 d . U . . .
H74A H 0.4932 0.0447 0.9969 0.166 Uiso 1 1 calc R . . . .
H74B H 0.6036 0.0519 1.0225 0.166 Uiso 1 1 calc R . . . .
C75 C 0.5037(17) 0.0944(7) 1.0589(7) 0.149(8) Uani 1 1 d . . . . .
H75A H 0.5515 0.0946 1.0924 0.179 Uiso 1 1 calc R . . . .
H75B H 0.4411 0.0808 1.0725 0.179 Uiso 1 1 calc R . . . .
C76 C 0.4871(9) 0.1417(4) 1.0371(5) 0.064(4) Uani 1 1 d . . . . .
H76A H 0.4222 0.1535 1.0498 0.077 Uiso 1 1 calc R . . . .
H76B H 0.5394 0.1629 1.0519 0.077 Uiso 1 1 calc R . . . .
C77 C 0.2696(15) -0.0604(5) 0.8071(8) 0.134(6) Uani 1 1 d . U . . .
H77A H 0.3303 -0.0794 0.8096 0.160 Uiso 1 1 calc R . . . .
H77B H 0.2432 -0.0620 0.7662 0.160 Uiso 1 1 calc R . . . .
C78 C 0.1972(17) -0.0775(6) 0.8483(9) 0.153(7) Uani 1 1 d . U . . .
H78A H 0.1408 -0.0916 0.8266 0.184 Uiso 1 1 calc R . . . .
H78B H 0.2269 -0.1012 0.8745 0.184 Uiso 1 1 calc R . . . .
C79 C 0.1647(16) -0.0385(6) 0.8823(9) 0.141(7) Uani 1 1 d . U . . .
H79A H 0.1816 -0.0429 0.9246 0.169 Uiso 1 1 calc R . . . .
H79B H 0.0924 -0.0346 0.8782 0.169 Uiso 1 1 calc R . . . .
C80 C 0.2156(14) 0.0013(6) 0.8589(8) 0.118(5) Uani 1 1 d . U . . .
H80A H 0.1690 0.0209 0.8360 0.142 Uiso 1 1 calc R . . . .
H80B H 0.2436 0.0201 0.8917 0.142 Uiso 1 1 calc R . . . .
C83 C 0.6920(14) -0.0095(6) 0.8154(8) 0.127(6) Uani 1 1 d . . . . .
H83C H 0.7432 0.0149 0.8166 0.152 Uiso 0.18(4) 1 calc R . P A 2
H83D H 0.7165 -0.0363 0.8386 0.152 Uiso 0.18(4) 1 calc R . P A 2
H83A H 0.7203 0.0133 0.7877 0.152 Uiso 0.82(4) 1 calc R . P A 1
H83B H 0.7417 -0.0169 0.8464 0.152 Uiso 0.82(4) 1 calc R . P A 1
C84 C 0.5956(14) 0.0091(5) 0.8429(7) 0.098(5) Uani 1 1 d . . . . .
H84C H 0.5957 0.0028 0.8859 0.118 Uiso 0.5 1 calc R . P B 2
H84D H 0.5909 0.0431 0.8370 0.118 Uiso 0.5 1 calc R . P B 2
H84A H 0.5804 -0.0074 0.8800 0.118 Uiso 0.5 1 calc R . P B 1
H84B H 0.6007 0.0427 0.8512 0.118 Uiso 0.5 1 calc R . P B 1
Li1 Li 0.394(2) 0.0237(8) 0.7987(11) 0.089(8) Uani 1 1 d . . . . .
O3B O 0.5195(19) -0.0117(8) 0.8170(11) 0.058(6) Uani 0.5 1 d . U P A 2
C81A C 0.569(4) -0.0311(16) 0.7549(19) 0.122(14) Uani 0.5 1 d . U P A 1
H81A H 0.5862 -0.0140 0.7186 0.147 Uiso 0.5 1 calc R . P A 1
H81B H 0.5245 -0.0571 0.7439 0.147 Uiso 0.5 1 calc R . P A 1
C82A C 0.661(2) -0.0491(10) 0.7859(17) 0.127(11) Uani 0.82(4) 1 d . U P A 1
H82A H 0.6458 -0.0745 0.8138 0.153 Uiso 0.82(4) 1 calc R . P A 1
H82B H 0.7107 -0.0599 0.7574 0.153 Uiso 0.82(4) 1 calc R . P A 1
C85B C 0.304(5) 0.048(2) 0.703(2) 0.17(3) Uani 0.5 1 d . U P C 1
H85A H 0.2793 0.0727 0.7289 0.201 Uiso 0.5 1 calc R . P C 1
H85B H 0.2636 0.0197 0.7096 0.201 Uiso 0.5 1 calc R . P C 1
C86B C 0.293(3) 0.0625(18) 0.640(2) 0.130(16) Uani 0.5 1 d . U P C 1
H86A H 0.3029 0.0363 0.6124 0.156 Uiso 0.5 1 calc R . P C 1
H86B H 0.2281 0.0771 0.6319 0.156 Uiso 0.5 1 calc R . P C 1
C87B C 0.375(4) 0.0965(16) 0.637(2) 0.121(14) Uani 0.5 1 d . U P C 1
H87A H 0.3557 0.1270 0.6537 0.146 Uiso 0.5 1 calc R . P C 1
H87B H 0.3990 0.1005 0.5965 0.146 Uiso 0.5 1 calc R . P C 1
C88B C 0.471(3) 0.064(2) 0.689(2) 0.110(19) Uani 0.5 1 d . U P C 1
H88A H 0.5162 0.0432 0.6670 0.131 Uiso 0.5 1 calc R . P C 1
H88B H 0.5072 0.0843 0.7164 0.131 Uiso 0.5 1 calc R . P C 1
O3A O 0.521(3) -0.0002(13) 0.7971(15) 0.110(13) Uani 0.5 1 d . U P A 1
C81B C 0.557(2) -0.0470(9) 0.7790(13) 0.060(7) Uani 0.5 1 d . U P A 2
H81C H 0.5112 -0.0531 0.7456 0.072 Uiso 0.5 1 calc R . P A 2
H81D H 0.5684 -0.0762 0.8011 0.072 Uiso 0.5 1 calc R . P A 2
C82B C 0.672(6) -0.024(4) 0.753(4) 0.070(12) Uani 0.18(4) 1 d . U P A 2
H82C H 0.7187 -0.0475 0.7379 0.084 Uiso 0.18(4) 1 calc R . P A 2
H82D H 0.6650 0.0023 0.7248 0.084 Uiso 0.18(4) 1 calc R . P A 2
C85A C 0.294(3) 0.0375(13) 0.6801(19) 0.080(11) Uani 0.5 1 d . U P C 2
H85C H 0.2393 0.0525 0.7011 0.096 Uiso 0.5 1 calc R . P C 2
H85D H 0.2763 0.0052 0.6702 0.096 Uiso 0.5 1 calc R . P C 2
C86A C 0.327(5) 0.068(2) 0.620(2) 0.141(17) Uani 0.5 1 d . U P C 2
H86C H 0.3231 0.0480 0.5839 0.169 Uiso 0.5 1 calc R . P C 2
H86D H 0.2834 0.0949 0.6139 0.169 Uiso 0.5 1 calc R . P C 2
C87A C 0.420(4) 0.0809(18) 0.631(2) 0.139(16) Uani 0.5 1 d . U P C 2
H87C H 0.4350 0.1108 0.6114 0.166 Uiso 0.5 1 calc R . P C 2
H87D H 0.4676 0.0572 0.6180 0.166 Uiso 0.5 1 calc R . P C 2
C88A C 0.420(4) 0.085(2) 0.693(3) 0.12(2) Uani 0.5 1 d . U P C 2
H88C H 0.3730 0.1099 0.7052 0.145 Uiso 0.5 1 calc R . P C 2
H88D H 0.4862 0.0931 0.7084 0.145 Uiso 0.5 1 calc R . P C 2
O5 O 0.8097(15) 0.0696(7) 0.9372(8) 0.236(8) Uiso 1 1 d D . . . .
C89 C 0.8957(17) 0.0475(6) 0.9125(8) 0.146(7) Uiso 1 1 d D . . . .
H89A H 0.8919 0.0135 0.9172 0.176 Uiso 1 1 calc R . . . .
H89B H 0.9011 0.0548 0.8700 0.176 Uiso 1 1 calc R . . . .
C90 C 0.9736(18) 0.0648(9) 0.9434(11) 0.230(12) Uiso 1 1 d D . . . .
H90A H 0.9864 0.0454 0.9787 0.276 Uiso 1 1 calc R . . . .
H90B H 1.0330 0.0639 0.9185 0.276 Uiso 1 1 calc R . . . .
C91 C 0.9571(16) 0.1087(7) 0.9604(9) 0.162(8) Uiso 1 1 d D . . . .
H91A H 0.9612 0.1306 0.9269 0.194 Uiso 1 1 calc R . . . .
H91B H 1.0032 0.1184 0.9923 0.194 Uiso 1 1 calc R . . . .
C92 C 0.8448(13) 0.1037(6) 0.9839(7) 0.126(6) Uiso 1 1 d D . . . .
H92A H 0.8423 0.0906 1.0243 0.151 Uiso 1 1 calc R . . . .
H92B H 0.8082 0.1333 0.9822 0.151 Uiso 1 1 calc R . . . .
O6 O 0.269(3) 0.4546(13) 1.1409(14) 0.45(2) Uiso 1 1 d D . . . .
C93 C 0.185(3) 0.4390(9) 1.1068(14) 0.268(15) Uiso 1 1 d D . . . .
H93A H 0.2051 0.4197 1.0730 0.322 Uiso 1 1 calc R . . . .
H93B H 0.1388 0.4210 1.1316 0.322 Uiso 1 1 calc R . . . .
C94 C 0.1417(19) 0.4798(12) 1.0877(12) 0.230(13) Uiso 1 1 d D . . . .
H94A H 0.1261 0.4765 1.0450 0.276 Uiso 1 1 calc R . . . .
H94B H 0.0783 0.4834 1.1083 0.276 Uiso 1 1 calc R . . . .
C95 C 0.192(3) 0.5182(9) 1.0949(14) 0.278(16) Uiso 1 1 d D . . . .
H95A H 0.1634 0.5377 1.1263 0.334 Uiso 1 1 calc R . . . .
H95B H 0.1942 0.5363 1.0577 0.334 Uiso 1 1 calc R . . . .
C96 C 0.298(2) 0.5003(13) 1.1135(16) 0.34(2) Uiso 1 1 d D . . . .
H96A H 0.3413 0.4960 1.0790 0.405 Uiso 1 1 calc R . . . .
H96B H 0.3310 0.5212 1.1425 0.405 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Lu1 Pd1 2.9031(11) . ?
Lu1 Cl1 2.621(3) . ?
Lu1 P1 3.087(3) . ?
Lu1 P2 3.117(3) . ?
Lu1 P3 3.101(3) . ?
Lu1 O1 2.449(7) . ?
Lu1 N1 2.304(9) . ?
Lu1 N2 2.224(9) . ?
Lu1 N3 2.260(7) . ?
Pd1 P1 2.358(3) . ?
Pd1 P2 2.418(3) . ?
Pd1 P3 2.377(3) . ?
Pd1 P4 2.352(3) . ?
Cl1 Li1 2.33(2) . ?
P1 N1 1.671(8) . ?
P1 C7 1.852(12) . ?
P1 C13 1.881(11) . ?
P2 N2 1.715(7) . ?
P2 C25 1.823(12) . ?
P2 C31 1.852(12) . ?
P3 N3 1.671(8) . ?
P3 C43 1.848(12) . ?
P3 C49 1.860(10) . ?
P4 N4 1.687(10) . ?
P4 C61 1.790(13) . ?
P4 C67 1.803(12) . ?
O1 C73 1.433(14) . ?
O1 C76 1.390(11) . ?
O2 C77 1.414(15) . ?
O2 C80 1.387(17) . ?
O2 Li1 1.86(3) . ?
O4 Li1 1.96(3) . ?
O4 C85B 1.19(6) . ?
O4 C88B 1.46(6) . ?
O4 C85A 1.48(4) . ?
O4 C88A 1.47(6) . ?
N1 C1 1.414(13) . ?
N2 C19 1.417(13) . ?
N3 C37 1.441(12) . ?
N4 C55 1.416(13) . ?
C1 C2 1.388(14) . ?
C1 C6 1.410(14) . ?
C2 C3 1.396(15) . ?
C3 C4 1.365(16) . ?
C4 C5 1.393(16) . ?
C5 C6 1.380(14) . ?
C7 C8 1.356(14) . ?
C7 C12 1.367(13) . ?
C8 C9 1.396(14) . ?
C9 C10 1.367(16) . ?
C10 C11 1.358(16) . ?
C11 C12 1.441(17) . ?
C13 C14 1.341(13) . ?
C13 C18 1.425(16) . ?
C14 C15 1.376(14) . ?
C15 C16 1.373(16) . ?
C16 C17 1.362(16) . ?
C17 C18 1.386(15) . ?
C19 C20 1.419(14) . ?
C19 C24 1.376(12) . ?
C20 C21 1.375(15) . ?
C21 C22 1.358(14) . ?
C22 C23 1.384(14) . ?
C23 C24 1.385(14) . ?
C25 C26 1.399(14) . ?
C25 C30 1.381(14) . ?
C26 C27 1.398(14) . ?
C27 C28 1.371(16) . ?
C28 C29 1.394(16) . ?
C29 C30 1.399(15) . ?
C31 C32 1.401(14) . ?
C31 C36 1.376(13) . ?
C32 C33 1.353(16) . ?
C33 C34 1.392(16) . ?
C34 C35 1.396(17) . ?
C35 C36 1.388(16) . ?
C37 C38 1.426(13) . ?
C37 C42 1.391(12) . ?
C38 C39 1.386(14) . ?
C39 C40 1.365(14) . ?
C40 C41 1.379(15) . ?
C41 C42 1.351(13) . ?
C43 C44 1.357(15) . ?
C43 C48 1.390(15) . ?
C44 C45 1.375(16) . ?
C45 C46 1.348(17) . ?
C46 C47 1.326(18) . ?
C47 C48 1.376(17) . ?
C49 C50 1.408(13) . ?
C49 C54 1.352(15) . ?
C50 C51 1.402(15) . ?
C51 C52 1.350(17) . ?
C52 C53 1.384(16) . ?
C53 C54 1.422(14) . ?
C55 C56 1.378(15) . ?
C55 C60 1.380(15) . ?
C56 C57 1.369(15) . ?
C57 C58 1.373(17) . ?
C58 C59 1.375(16) . ?
C59 C60 1.390(15) . ?
C61 C62 1.324(17) . ?
C61 C66 1.392(15) . ?
C62 C63 1.41(2) . ?
C63 C64 1.38(2) . ?
C64 C65 1.33(2) . ?
C65 C66 1.394(19) . ?
C67 C68 1.362(15) . ?
C67 C72 1.399(18) . ?
C68 C69 1.367(18) . ?
C69 C70 1.36(2) . ?
C70 C71 1.373(19) . ?
C71 C72 1.332(18) . ?
C73 C74 1.441(19) . ?
C74 C75 1.43(2) . ?
C75 C76 1.467(18) . ?
C77 C78 1.45(2) . ?
C78 C79 1.44(2) . ?
C79 C80 1.45(2) . ?
C83 C84 1.55(2) . ?
C83 C82A 1.39(2) . ?
C83 C82B 1.49(7) . ?
C84 O3B 1.32(3) . ?
C84 O3A 1.46(4) . ?
Li1 O3B 2.02(4) . ?
Li1 O3A 1.85(5) . ?
O3B C81B 1.43(3) . ?
C81A C82A 1.52(5) . ?
C81A O3A 1.47(5) . ?
C85B C86B 1.49(7) . ?
C86B C87B 1.48(6) . ?
C87B C88B 1.97(7) . ?
C81B C82B 1.80(9) . ?
C85A C86A 1.69(6) . ?
C86A C87A 1.34(7) . ?
C87A C88A 1.41(7) . ?
O5 C89 1.45(2) . ?
O5 C92 1.515(19) . ?
C89 C90 1.35(2) . ?
C90 C91 1.34(2) . ?
C91 C92 1.63(2) . ?
O6 C93 1.44(3) . ?
O6 C96 1.51(2) . ?
C93 C94 1.38(2) . ?
C94 C95 1.31(2) . ?
C95 C96 1.58(3) . ?

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
Pd1 Lu1 P1 46.24(6) . . ?
Pd1 Lu1 P2 47.21(5) . . ?
Pd1 Lu1 P3 46.49(6) . . ?
Cl1 Lu1 Pd1 161.35(8) . . ?
Cl1 Lu1 P1 135.13(9) . . ?
Cl1 Lu1 P2 114.38(9) . . ?
Cl1 Lu1 P3 141.70(9) . . ?
P1 Lu1 P2 75.10(8) . . ?
P1 Lu1 P3 82.70(8) . . ?
P3 Lu1 P2 75.73(7) . . ?
O1 Lu1 Pd1 116.89(18) . . ?
O1 Lu1 Cl1 81.21(19) . . ?
O1 Lu1 P1 90.4(2) . . ?
O1 Lu1 P2 163.65(19) . . ?
O1 Lu1 P3 95.24(18) . . ?
N1 Lu1 Pd1 76.3(2) . . ?
N1 Lu1 Cl1 103.0(2) . . ?
N1 Lu1 P1 32.13(19) . . ?
N1 Lu1 P2 88.3(2) . . ?
N1 Lu1 P3 114.5(2) . . ?
N1 Lu1 O1 83.1(3) . . ?
N2 Lu1 Pd1 77.67(19) . . ?
N2 Lu1 Cl1 85.1(2) . . ?
N2 Lu1 P1 105.5(2) . . ?
N2 Lu1 P2 32.3(2) . . ?
N2 Lu1 P3 90.1(2) . . ?
N2 Lu1 O1 163.7(3) . . ?
N2 Lu1 N1 108.6(3) . . ?
N2 Lu1 N3 97.9(3) . . ?
N3 Lu1 Pd1 78.1(2) . . ?
N3 Lu1 Cl1 111.6(2) . . ?
N3 Lu1 P1 109.9(2) . . ?
N3 Lu1 P2 98.3(2) . . ?
N3 Lu1 P3 31.6(2) . . ?
N3 Lu1 O1 79.3(3) . . ?
N3 Lu1 N1 137.8(3) . . ?
P1 Pd1 Lu1 70.98(7) . . ?
P1 Pd1 P2 104.66(10) . . ?
P1 Pd1 P3 119.39(11) . . ?
P2 Pd1 Lu1 71.04(7) . . ?
P3 Pd1 Lu1 71.14(7) . . ?
P3 Pd1 P2 105.47(11) . . ?
P4 Pd1 Lu1 174.93(11) . . ?
P4 Pd1 P1 104.60(13) . . ?
P4 Pd1 P2 108.34(12) . . ?
P4 Pd1 P3 113.67(11) . . ?
Li1 Cl1 Lu1 168.7(7) . . ?
Pd1 P1 Lu1 62.77(8) . . ?
N1 P1 Lu1 47.2(3) . . ?
N1 P1 Pd1 106.4(4) . . ?
N1 P1 C7 108.3(5) . . ?
N1 P1 C13 104.1(4) . . ?
C7 P1 Lu1 114.4(3) . . ?
C7 P1 Pd1 119.3(4) . . ?
C7 P1 C13 101.1(5) . . ?
C13 P1 Lu1 139.3(4) . . ?
C13 P1 Pd1 116.6(4) . . ?
Pd1 P2 Lu1 61.76(7) . . ?
N2 P2 Lu1 43.9(3) . . ?
N2 P2 Pd1 102.7(3) . . ?
N2 P2 C25 106.7(5) . . ?
N2 P2 C31 105.7(6) . . ?
C25 P2 Lu1 114.3(4) . . ?
C25 P2 Pd1 121.4(4) . . ?
C25 P2 C31 98.4(5) . . ?
C31 P2 Lu1 139.6(4) . . ?
C31 P2 Pd1 120.6(3) . . ?
Pd1 P3 Lu1 62.37(7) . . ?
N3 P3 Lu1 45.2(3) . . ?
N3 P3 Pd1 107.5(3) . . ?
N3 P3 C43 106.9(5) . . ?
N3 P3 C49 109.4(4) . . ?
C43 P3 Lu1 129.2(3) . . ?
C43 P3 Pd1 117.2(3) . . ?
C43 P3 C49 101.5(5) . . ?
C49 P3 Lu1 126.1(4) . . ?
C49 P3 Pd1 113.9(4) . . ?
N4 P4 Pd1 105.8(3) . . ?
N4 P4 C61 102.5(5) . . ?
N4 P4 C67 107.0(6) . . ?
C61 P4 Pd1 121.5(4) . . ?
C61 P4 C67 100.7(5) . . ?
C67 P4 Pd1 117.8(4) . . ?
C73 O1 Lu1 121.4(7) . . ?
C76 O1 Lu1 133.5(7) . . ?
C76 O1 C73 105.1(9) . . ?
C77 O2 Li1 129.1(12) . . ?
C80 O2 C77 107.7(13) . . ?
C80 O2 Li1 123.2(11) . . ?
C85B O4 Li1 107(3) . . ?
C85B O4 C88B 124(4) . . ?
C88B O4 Li1 119(2) . . ?
C85A O4 Li1 122(2) . . ?
C88A O4 Li1 122(2) . . ?
C88A O4 C85A 97(3) . . ?
P1 N1 Lu1 100.7(4) . . ?
C1 N1 Lu1 134.1(7) . . ?
C1 N1 P1 125.2(8) . . ?
P2 N2 Lu1 103.9(5) . . ?
C19 N2 Lu1 135.7(6) . . ?
C19 N2 P2 119.9(7) . . ?
P3 N3 Lu1 103.1(4) . . ?
C37 N3 Lu1 130.0(6) . . ?
C37 N3 P3 126.5(6) . . ?
C55 N4 P4 136.4(8) . . ?
C2 C1 N1 118.4(10) . . ?
C2 C1 C6 116.4(10) . . ?
C6 C1 N1 125.2(10) . . ?
C1 C2 C3 120.1(12) . . ?
C4 C3 C2 123.3(12) . . ?
C3 C4 C5 117.2(11) . . ?
C6 C5 C4 120.3(12) . . ?
C5 C6 C1 122.6(11) . . ?
C8 C7 P1 121.9(8) . . ?
C8 C7 C12 117.4(11) . . ?
C12 C7 P1 120.3(9) . . ?
C7 C8 C9 123.2(12) . . ?
C10 C9 C8 120.0(12) . . ?
C11 C10 C9 118.1(11) . . ?
C10 C11 C12 121.3(11) . . ?
C7 C12 C11 119.6(12) . . ?
C14 C13 P1 119.2(9) . . ?
C14 C13 C18 118.3(10) . . ?
C18 C13 P1 122.5(9) . . ?
C13 C14 C15 121.7(12) . . ?
C16 C15 C14 121.6(12) . . ?
C17 C16 C15 117.3(12) . . ?
C16 C17 C18 122.8(13) . . ?
C17 C18 C13 118.3(11) . . ?
N2 C19 C20 117.1(9) . . ?
C24 C19 N2 126.1(10) . . ?
C24 C19 C20 116.8(10) . . ?
C21 C20 C19 120.3(10) . . ?
C22 C21 C20 121.7(11) . . ?
C21 C22 C23 119.3(11) . . ?
C22 C23 C24 119.6(10) . . ?
C19 C24 C23 122.3(10) . . ?
C26 C25 P2 121.6(9) . . ?
C30 C25 P2 121.4(8) . . ?
C30 C25 C26 116.7(10) . . ?
C27 C26 C25 122.0(11) . . ?
C28 C27 C26 119.6(12) . . ?
C27 C28 C29 120.0(11) . . ?
C28 C29 C30 119.2(11) . . ?
C25 C30 C29 122.2(11) . . ?
C32 C31 P2 116.6(8) . . ?
C36 C31 P2 126.7(9) . . ?
C36 C31 C32 116.7(11) . . ?
C33 C32 C31 122.6(11) . . ?
C32 C33 C34 120.0(12) . . ?
C33 C34 C35 119.2(13) . . ?
C36 C35 C34 119.1(12) . . ?
C31 C36 C35 122.4(12) . . ?
C38 C37 N3 116.1(9) . . ?
C42 C37 N3 127.0(9) . . ?
C42 C37 C38 116.9(10) . . ?
C39 C38 C37 119.5(9) . . ?
C40 C39 C38 121.7(11) . . ?
C39 C40 C41 118.5(11) . . ?
C42 C41 C40 121.6(11) . . ?
C41 C42 C37 121.8(10) . . ?
C44 C43 P3 123.5(9) . . ?
C44 C43 C48 117.2(12) . . ?
C48 C43 P3 119.2(9) . . ?
C43 C44 C45 121.3(13) . . ?
C46 C45 C44 120.2(14) . . ?
C47 C46 C45 120.2(15) . . ?
C46 C47 C48 120.7(14) . . ?
C47 C48 C43 120.3(13) . . ?
C50 C49 P3 125.4(9) . . ?
C54 C49 P3 116.0(8) . . ?
C54 C49 C50 118.6(10) . . ?
C51 C50 C49 119.3(11) . . ?
C52 C51 C50 121.7(11) . . ?
C51 C52 C53 119.7(11) . . ?
C52 C53 C54 118.9(12) . . ?
C49 C54 C53 121.6(10) . . ?
C56 C55 N4 119.0(10) . . ?
C56 C55 C60 117.8(11) . . ?
C60 C55 N4 123.2(10) . . ?
C57 C56 C55 123.3(11) . . ?
C56 C57 C58 119.3(11) . . ?
C57 C58 C59 118.1(11) . . ?
C58 C59 C60 122.8(12) . . ?
C55 C60 C59 118.7(11) . . ?
C62 C61 P4 118.8(10) . . ?
C62 C61 C66 114.1(13) . . ?
C66 C61 P4 126.9(10) . . ?
C61 C62 C63 125.1(15) . . ?
C64 C63 C62 117.4(17) . . ?
C65 C64 C63 121.0(17) . . ?
C64 C65 C66 118.6(16) . . ?
C61 C66 C65 123.8(14) . . ?
C68 C67 P4 120.2(10) . . ?
C68 C67 C72 113.8(12) . . ?
C72 C67 P4 126.0(10) . . ?
C67 C68 C69 123.2(15) . . ?
C70 C69 C68 121.0(16) . . ?
C69 C70 C71 117.4(16) . . ?
C72 C71 C70 120.6(16) . . ?
C71 C72 C67 124.0(14) . . ?
O1 C73 C74 104.1(13) . . ?
C75 C74 C73 104.6(15) . . ?
C74 C75 C76 107.2(14) . . ?
O1 C76 C75 104.4(11) . . ?
O2 C77 C78 107.2(14) . . ?
C79 C78 C77 107.2(15) . . ?
C78 C79 C80 106.0(15) . . ?
O2 C80 C79 108.7(14) . . ?
C82A C83 C84 103.2(19) . . ?
C82B C83 C84 110(3) . . ?
O3B C84 C83 108.7(16) . . ?
O3A C84 C83 103(2) . . ?
O2 Li1 Cl1 110.3(11) . . ?
O2 Li1 O4 113.6(15) . . ?
O2 Li1 O3B 106.3(15) . . ?
O4 Li1 Cl1 108.3(11) . . ?
O4 Li1 O3B 110.1(14) . . ?
O3B Li1 Cl1 108.1(13) . . ?
O3A Li1 Cl1 108.4(18) . . ?
O3A Li1 O2 119.4(18) . . ?
O3A Li1 O4 95.6(15) . . ?
C84 O3B Li1 120.6(17) . . ?
C84 O3B C81B 108(2) . . ?
C81B O3B Li1 123.0(19) . . ?
O3A C81A C82A 106(3) . . ?
C83 C82A C81A 100(2) . . ?
O4 C85B C86B 111(5) . . ?
C87B C86B C85B 100(5) . . ?
C86B C87B C88B 98(4) . . ?
O4 C88B C87B 88(3) . . ?
C84 O3A Li1 124(3) . . ?
C84 O3A C81A 105(3) . . ?
C81A O3A Li1 131(3) . . ?
O3B C81B C82B 105(3) . . ?
C83 C82B C81B 86(4) . . ?
O4 C85A C86A 100(3) . . ?
C87A C86A C85A 105(4) . . ?
C86A C87A C88A 101(4) . . ?
C87A C88A O4 105(5) . . ?
C89 O5 C92 108.0(17) . . ?
C90 C89 O5 105.4(18) . . ?
C91 C90 C89 111(2) . . ?
C90 C91 C92 99.9(18) . . ?
O5 C92 C91 96.6(14) . . ?
C93 O6 C96 105(2) . . ?
C94 C93 O6 103(2) . . ?
C95 C94 C93 118(2) . . ?
C94 C95 C96 103(2) . . ?
O6 C96 C95 98.6(17) . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'SHELXS-97 (Sheldrick, 1997)'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b`
_database_code_depnum_ccdc_archive 'CCDC 1400335'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C76 H69 Cl Lu N4 O P4 Pd, C16 H32 Li O4, C4 H8 O'
_chemical_formula_sum            'C96 H109 Cl Li Lu N4 O6 P4 Pd'
_chemical_formula_weight         1862.51
_chemical_melting_point          ?
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'
Lu Lu -0.4720 5.8584 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.332(3)
_cell_length_b                   15.349(3)
_cell_length_c                   21.771(4)
_cell_angle_alpha                88.53(3)
_cell_angle_beta                 80.90(3)
_cell_angle_gamma                83.96(3)
_cell_volume                     4374.2(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58579
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      1.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.49
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.079
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36650
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.517
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14119
_reflns_number_total             16187
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         16187
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.058
_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)+(0.0672P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0960
_refine_special_details          
;
 ?
;
_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. Restrained distances
 C95-C94
 1.47 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C82) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C80B) \\sim Ueq, Uanis(C78A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: H95C(0.5) H95D(0.5) H95A(0.5) H95B(0.5) C96B(0.5) H96A(0.5)
 H96B(0.5) C96A(0.5) H96C(0.5) H96D(0.5)
5.a Riding coordinates:
 N4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C81(H81A,
 H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B),
 C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B),
  C91(H91A,H91B), C92(H92A,H92B), C77A(H77A,H77B), C78A(H78A,H78B), C79A(H79A,
 H79B), C80B(H80A,H80B), C93(H93A,H93B), C94(H94A,H94B), C95(H95C,H95D),
 C95(H95A,H95B), C96B(H96A,H96B), C96A(H96C,H96D)
5.c Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C1AA(H1AA), C2AA(H2AA), C3AA(H3AA), C4(H4A), C4AA(H4AA), C8(H8),
 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), C62(H62), C63(H63),
 C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Lu1 Lu 0.30248(2) 0.41283(2) 0.24423(2) 0.01986(5) Uani 1 1 d . . . . .
Pd1 Pd 0.36171(2) 0.22577(2) 0.27234(2) 0.01876(7) Uani 1 1 d . . . . .
Cl1 Cl 0.19682(8) 0.55256(6) 0.21396(4) 0.0350(2) Uani 1 1 d . . . . .
P1 P 0.32994(7) 0.30639(5) 0.36533(4) 0.02085(17) Uani 1 1 d . . . . .
P2 P 0.48131(6) 0.27589(5) 0.19128(4) 0.01970(17) Uani 1 1 d . . . . .
P3 P 0.20252(7) 0.23992(6) 0.23369(4) 0.02136(17) Uani 1 1 d . . . . .
P4 P 0.40251(7) 0.07969(6) 0.30319(4) 0.02398(18) Uani 1 1 d . . . . .
O1 O 0.4038(2) 0.52126(16) 0.27735(12) 0.0310(6) Uani 1 1 d . . . . .
N1 N 0.2586(2) 0.39869(18) 0.35096(12) 0.0234(6) Uani 1 1 d . . . . .
N2 N 0.4461(2) 0.38079(18) 0.17503(12) 0.0226(6) Uani 1 1 d . . . . .
N3 N 0.1996(2) 0.33688(18) 0.19665(13) 0.0241(6) Uani 1 1 d . . . . .
N4 N 0.3034(3) 0.0539(2) 0.35758(14) 0.0302(7) Uani 1 1 d . . . . .
H4 H 0.2983 0.0920 0.3865 0.036 Uiso 1 1 d R . . . .
C0AA C 0.0689(3) 0.5759(3) 0.42310(19) 0.0385(9) Uani 1 1 d . . . . .
H0AA H 0.0178 0.6172 0.4103 0.046 Uiso 1 1 calc R . . . .
C1 C 0.2028(3) 0.4561(2) 0.39702(16) 0.0254(7) Uani 1 1 d . . . . .
C1AA C 0.2177(3) 0.4558(2) 0.45963(16) 0.0280(7) Uani 1 1 d . . . . .
H1AA H 0.2682 0.4147 0.4732 0.034 Uiso 1 1 calc R . . . .
C2AA C 0.0928(3) 0.2215(3) 0.48924(17) 0.0312(8) Uani 1 1 d . . . . .
H2AA H 0.0204 0.2304 0.4943 0.037 Uiso 1 1 calc R . . . .
C3AA C 0.1259(3) 0.5172(2) 0.37993(17) 0.0313(8) Uani 1 1 d . . . . .
H3AA H 0.1125 0.5186 0.3383 0.038 Uiso 1 1 calc R . . . .
C4 C 0.0857(3) 0.5750(3) 0.48423(19) 0.0399(9) Uani 1 1 d . . . . .
H4A H 0.0468 0.6153 0.5134 0.048 Uiso 1 1 calc R . . . .
C4AA C 0.1598(3) 0.5146(3) 0.50200(17) 0.0341(8) Uani 1 1 d . . . . .
H4AA H 0.1715 0.5131 0.5439 0.041 Uiso 1 1 calc R . . . .
C5AA C 0.2568(3) 0.2527(2) 0.43297(14) 0.0237(7) Uani 1 1 d . . . . .
C8 C 0.1509(3) 0.2640(2) 0.44090(16) 0.0266(7) Uani 1 1 d . . . . .
H8 H 0.1176 0.3010 0.4131 0.032 Uiso 1 1 calc R . . . .
C10 C 0.1397(3) 0.1667(3) 0.52973(17) 0.0347(9) Uani 1 1 d . . . . .
H10 H 0.1000 0.1379 0.5626 0.042 Uiso 1 1 calc R . . . .
C11 C 0.2451(3) 0.1542(3) 0.52190(17) 0.0357(9) Uani 1 1 d . . . . .
H11 H 0.2780 0.1161 0.5494 0.043 Uiso 1 1 calc R . . . .
C12 C 0.3033(3) 0.1968(2) 0.47437(16) 0.0298(8) Uani 1 1 d . . . . .
H12 H 0.3757 0.1879 0.4698 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4406(3) 0.3345(2) 0.39953(15) 0.0254(7) Uani 1 1 d . . . . .
C14 C 0.4573(3) 0.4212(2) 0.40978(16) 0.0301(8) Uani 1 1 d . . . . .
H14 H 0.4094 0.4677 0.3999 0.036 Uiso 1 1 calc R . . . .
C15 C 0.5419(3) 0.4404(3) 0.43388(18) 0.0376(9) Uani 1 1 d . . . . .
H15 H 0.5514 0.4997 0.4405 0.045 Uiso 1 1 calc R . . . .
C16 C 0.6135(3) 0.3742(3) 0.44859(19) 0.0409(10) Uani 1 1 d . . . . .
H16 H 0.6705 0.3874 0.4665 0.049 Uiso 1 1 calc R . . . .
C17 C 0.6002(3) 0.2878(3) 0.43655(18) 0.0374(9) Uani 1 1 d . . . . .
H17 H 0.6491 0.2418 0.4458 0.045 Uiso 1 1 calc R . . . .
C18 C 0.5165(3) 0.2687(3) 0.41118(16) 0.0292(8) Uani 1 1 d . . . . .
H18 H 0.5103 0.2098 0.4014 0.035 Uiso 1 1 calc R . . . .
C19 C 0.5002(3) 0.4344(2) 0.13046(15) 0.0243(7) Uani 1 1 d . . . . .
C20 C 0.4488(3) 0.5146(2) 0.11415(17) 0.0320(8) Uani 1 1 d . . . . .
H20 H 0.3795 0.5293 0.1320 0.038 Uiso 1 1 calc R . . . .
C21 C 0.4975(3) 0.5723(3) 0.07275(19) 0.0391(9) Uani 1 1 d . . . . .
H21 H 0.4608 0.6258 0.0626 0.047 Uiso 1 1 calc R . . . .
C22 C 0.5976(3) 0.5538(3) 0.04599(19) 0.0392(9) Uani 1 1 d . . . . .
H22 H 0.6312 0.5942 0.0183 0.047 Uiso 1 1 calc R . . . .
C23 C 0.6480(4) 0.4745(3) 0.0606(2) 0.0477(11) Uani 1 1 d . . . . .
H23 H 0.7169 0.4600 0.0420 0.057 Uiso 1 1 calc R . . . .
C24 C 0.6006(3) 0.4158(3) 0.10165(19) 0.0382(9) Uani 1 1 d . . . . .
H24 H 0.6375 0.3617 0.1104 0.046 Uiso 1 1 calc R . . . .
C25 C 0.6143(3) 0.2671(2) 0.20741(15) 0.0232(7) Uani 1 1 d . . . . .
C26 C 0.6987(3) 0.2223(2) 0.17128(17) 0.0285(7) Uani 1 1 d . . . . .
H26 H 0.6903 0.1944 0.1342 0.034 Uiso 1 1 calc R . . . .
C27 C 0.7953(3) 0.2179(3) 0.18893(18) 0.0344(8) Uani 1 1 d . . . . .
H27 H 0.8520 0.1867 0.1640 0.041 Uiso 1 1 calc R . . . .
C28 C 0.8089(3) 0.2583(3) 0.24208(17) 0.0353(9) Uani 1 1 d . . . . .
H28 H 0.8746 0.2546 0.2543 0.042 Uiso 1 1 calc R . . . .
C29 C 0.7258(3) 0.3050(3) 0.27810(17) 0.0341(8) Uani 1 1 d . . . . .
H29 H 0.7351 0.3347 0.3142 0.041 Uiso 1 1 calc R . . . .
C30 C 0.6296(3) 0.3081(2) 0.26117(16) 0.0272(7) Uani 1 1 d . . . . .
H30 H 0.5730 0.3386 0.2866 0.033 Uiso 1 1 calc R . . . .
C31 C 0.4997(3) 0.2152(2) 0.11832(15) 0.0236(7) Uani 1 1 d . . . . .
C32 C 0.5310(3) 0.1250(2) 0.11824(17) 0.0303(8) Uani 1 1 d . . . . .
H32 H 0.5432 0.0966 0.1560 0.036 Uiso 1 1 calc R . . . .
C33 C 0.5446(3) 0.0766(3) 0.06433(19) 0.0372(9) Uani 1 1 d . . . . .
H33 H 0.5676 0.0159 0.0652 0.045 Uiso 1 1 calc R . . . .
C34 C 0.5247(4) 0.1161(3) 0.0092(2) 0.0447(11) Uani 1 1 d . . . . .
H34 H 0.5359 0.0834 -0.0282 0.054 Uiso 1 1 calc R . . . .
C35 C 0.4883(4) 0.2040(3) 0.00910(17) 0.0407(10) Uani 1 1 d . . . . .
H35 H 0.4711 0.2308 -0.0282 0.049 Uiso 1 1 calc R . . . .
C36 C 0.4764(3) 0.2534(3) 0.06267(16) 0.0314(8) Uani 1 1 d . . . . .
H36 H 0.4523 0.3138 0.0615 0.038 Uiso 1 1 calc R . . . .
C37 C 0.1428(3) 0.3561(2) 0.14803(16) 0.0280(7) Uani 1 1 d . . . . .
C38 C 0.1866(3) 0.4032(3) 0.09611(17) 0.0341(8) Uani 1 1 d . . . . .
H38 H 0.2514 0.4239 0.0959 0.041 Uiso 1 1 calc R . . . .
C39 C 0.1365(4) 0.4199(3) 0.0451(2) 0.0478(12) Uani 1 1 d . . . . .
H39 H 0.1680 0.4512 0.0104 0.057 Uiso 1 1 calc R . . . .
C40 C 0.0422(4) 0.3920(4) 0.0440(2) 0.0552(14) Uani 1 1 d . . . . .
H40 H 0.0085 0.4038 0.0089 0.066 Uiso 1 1 calc R . . . .
C41 C -0.0029(4) 0.3464(3) 0.0948(2) 0.0468(11) Uani 1 1 d . . . . .
H41 H -0.0680 0.3265 0.0946 0.056 Uiso 1 1 calc R . . . .
C42 C 0.0467(3) 0.3293(3) 0.14629(18) 0.0330(8) Uani 1 1 d . . . . .
H42 H 0.0142 0.2986 0.1810 0.040 Uiso 1 1 calc R . . . .
C43 C 0.1779(3) 0.1610(2) 0.17584(16) 0.0284(7) Uani 1 1 d . . . . .
C44 C 0.2506(4) 0.1498(3) 0.12324(19) 0.0417(10) Uani 1 1 d . . . . .
H44 H 0.3090 0.1813 0.1191 0.050 Uiso 1 1 calc R . . . .
C45 C 0.2405(4) 0.0933(4) 0.0761(2) 0.0561(13) Uani 1 1 d . . . . .
H45 H 0.2914 0.0866 0.0402 0.067 Uiso 1 1 calc R . . . .
C46 C 0.1561(5) 0.0469(3) 0.0816(2) 0.0564(13) Uani 1 1 d . . . . .
H46 H 0.1487 0.0082 0.0496 0.068 Uiso 1 1 calc R . . . .
C47 C 0.0831(4) 0.0570(3) 0.1337(2) 0.0500(12) Uani 1 1 d . . . . .
H47 H 0.0251 0.0250 0.1377 0.060 Uiso 1 1 calc R . . . .
C48 C 0.0934(3) 0.1138(3) 0.18053(19) 0.0371(9) Uani 1 1 d . . . . .
H48 H 0.0421 0.1205 0.2162 0.045 Uiso 1 1 calc R . . . .
C49 C 0.0849(3) 0.2425(2) 0.29144(15) 0.0264(7) Uani 1 1 d . . . . .
C50 C 0.0555(3) 0.1669(3) 0.32414(17) 0.0362(9) Uani 1 1 d . . . . .
H50 H 0.0951 0.1121 0.3155 0.043 Uiso 1 1 calc R . . . .
C51 C -0.0316(4) 0.1720(4) 0.36922(19) 0.0496(12) Uani 1 1 d . . . . .
H51 H -0.0524 0.1203 0.3901 0.060 Uiso 1 1 calc R . . . .
C52 C -0.0876(3) 0.2508(4) 0.38371(18) 0.0523(13) Uani 1 1 d . . . . .
H52 H -0.1470 0.2534 0.4144 0.063 Uiso 1 1 calc R . . . .
C53 C -0.0580(3) 0.3267(4) 0.35384(18) 0.0457(11) Uani 1 1 d . . . . .
H53 H -0.0957 0.3816 0.3649 0.055 Uiso 1 1 calc R . . . .
C54 C 0.0276(3) 0.3223(3) 0.30719(16) 0.0325(8) Uani 1 1 d . . . . .
H54 H 0.0469 0.3743 0.2860 0.039 Uiso 1 1 calc R . . . .
C55 C 0.2750(3) -0.0238(2) 0.38803(16) 0.0307(8) Uani 1 1 d . . . . .
C56 C 0.1793(3) -0.0207(3) 0.42548(18) 0.0365(9) Uani 1 1 d . . . . .
H56 H 0.1363 0.0329 0.4301 0.044 Uiso 1 1 calc R . . . .
C57 C 0.1469(4) -0.0953(3) 0.45585(19) 0.0433(10) Uani 1 1 d . . . . .
H57 H 0.0814 -0.0926 0.4808 0.052 Uiso 1 1 calc R . . . .
C58 C 0.2087(4) -0.1739(3) 0.45033(19) 0.0467(11) Uani 1 1 d . . . . .
H58 H 0.1859 -0.2250 0.4712 0.056 Uiso 1 1 calc R . . . .
C59 C 0.3042(4) -0.1771(3) 0.41399(19) 0.0467(11) Uani 1 1 d . . . . .
H59 H 0.3472 -0.2307 0.4103 0.056 Uiso 1 1 calc R . . . .
C60 C 0.3379(4) -0.1025(3) 0.38278(19) 0.0401(10) Uani 1 1 d . . . . .
H60 H 0.4035 -0.1054 0.3580 0.048 Uiso 1 1 calc R . . . .
C61 C 0.5161(3) 0.0600(2) 0.34068(16) 0.0275(7) Uani 1 1 d . . . . .
C62 C 0.5131(3) 0.0370(3) 0.40327(17) 0.0363(9) Uani 1 1 d . . . . .
H62 H 0.4508 0.0224 0.4269 0.044 Uiso 1 1 calc R . . . .
C63 C 0.5984(4) 0.0350(3) 0.43140(19) 0.0441(10) Uani 1 1 d . . . . .
H63 H 0.5940 0.0203 0.4743 0.053 Uiso 1 1 calc R . . . .
C64 C 0.6902(4) 0.0542(3) 0.3981(2) 0.0461(11) Uani 1 1 d . . . . .
H64 H 0.7491 0.0523 0.4179 0.055 Uiso 1 1 calc R . . . .
C65 C 0.6963(3) 0.0763(3) 0.3356(2) 0.0400(9) Uani 1 1 d . . . . .
H65 H 0.7596 0.0887 0.3120 0.048 Uiso 1 1 calc R . . . .
C66 C 0.6095(3) 0.0801(2) 0.30771(18) 0.0331(8) Uani 1 1 d . . . . .
H66 H 0.6136 0.0968 0.2651 0.040 Uiso 1 1 calc R . . . .
C67 C 0.4203(3) -0.0133(2) 0.24953(16) 0.0321(8) Uani 1 1 d . . . . .
C68 C 0.5080(4) -0.0729(3) 0.2396(2) 0.0410(10) Uani 1 1 d . . . . .
H68 H 0.5622 -0.0676 0.2624 0.049 Uiso 1 1 calc R . . . .
C69 C 0.5167(5) -0.1403(3) 0.1965(2) 0.0533(13) Uani 1 1 d . . . . .
H69 H 0.5762 -0.1808 0.1904 0.064 Uiso 1 1 calc R . . . .
C70 C 0.4391(5) -0.1479(3) 0.1629(2) 0.0560(14) Uani 1 1 d . . . . .
H70 H 0.4445 -0.1941 0.1339 0.067 Uiso 1 1 calc R . . . .
C71 C 0.3542(5) -0.0887(3) 0.1714(2) 0.0578(14) Uani 1 1 d . . . . .
H71 H 0.3013 -0.0933 0.1474 0.069 Uiso 1 1 calc R . . . .
C72 C 0.3440(4) -0.0219(3) 0.2146(2) 0.0461(11) Uani 1 1 d . . . . .
H72 H 0.2840 0.0183 0.2201 0.055 Uiso 1 1 calc R . . . .
C73 C 0.3567(4) 0.6021(3) 0.30797(19) 0.0371(9) Uani 1 1 d . . . . .
H73A H 0.3737 0.6051 0.3505 0.045 Uiso 1 1 calc R . . . .
H73B H 0.2816 0.6075 0.3103 0.045 Uiso 1 1 calc R . . . .
C74 C 0.4039(4) 0.6722(3) 0.2659(2) 0.0410(9) Uani 1 1 d . . . . .
H74A H 0.4053 0.7264 0.2893 0.049 Uiso 1 1 calc R . . . .
H74B H 0.3654 0.6864 0.2309 0.049 Uiso 1 1 calc R . . . .
C75 C 0.5124(4) 0.6308(3) 0.24216(19) 0.0396(9) Uani 1 1 d . . . . .
H75A H 0.5634 0.6586 0.2614 0.047 Uiso 1 1 calc R . . . .
H75B H 0.5289 0.6365 0.1964 0.047 Uiso 1 1 calc R . . . .
C76 C 0.5100(3) 0.5341(3) 0.26213(18) 0.0334(8) Uani 1 1 d . . . . .
H76A H 0.5440 0.4952 0.2278 0.040 Uiso 1 1 calc R . . . .
H76B H 0.5451 0.5218 0.2987 0.040 Uiso 1 1 calc R . . . .
O2 O 0.8990(3) 0.6369(3) 0.1676(3) 0.0844(14) Uani 1 1 d . . . . .
O3 O 1.0330(4) 0.7683(3) 0.2233(2) 0.0799(12) Uani 1 1 d . . . . .
O4 O 0.8663(4) 0.8363(3) 0.1430(2) 0.0864(14) Uani 1 1 d . . . . .
O5 O 1.0725(3) 0.7384(3) 0.0794(2) 0.0748(12) Uani 1 1 d . . . . .
C81 C 1.0120(7) 0.7406(6) 0.2832(4) 0.098(2) Uani 1 1 d . . . . .
H81A H 1.0219 0.6758 0.2856 0.118 Uiso 1 1 calc R . . . .
H81B H 0.9404 0.7603 0.3010 0.118 Uiso 1 1 calc R . . . .
C82 C 1.0826(11) 0.7787(9) 0.3174(6) 0.155(4) Uani 1 1 d . U . . .
H82A H 1.0457 0.8020 0.3577 0.186 Uiso 1 1 calc R . . . .
H82B H 1.1373 0.7334 0.3259 0.186 Uiso 1 1 calc R . . . .
C83 C 1.1235(9) 0.8443(9) 0.2821(4) 0.145(5) Uani 1 1 d . . . . .
H83A H 1.1935 0.8511 0.2899 0.174 Uiso 1 1 calc R . . . .
H83B H 1.0806 0.9008 0.2899 0.174 Uiso 1 1 calc R . . . .
C84 C 1.1243(7) 0.8124(6) 0.2171(4) 0.092(2) Uani 1 1 d . . . . .
H84A H 1.1215 0.8619 0.1871 0.110 Uiso 1 1 calc R . . . .
H84B H 1.1859 0.7716 0.2033 0.110 Uiso 1 1 calc R . . . .
C85 C 0.8294(7) 0.9004(5) 0.1909(4) 0.100(3) Uani 1 1 d . . . . .
H85A H 0.8867 0.9164 0.2108 0.119 Uiso 1 1 calc R . . . .
H85B H 0.7787 0.8762 0.2233 0.119 Uiso 1 1 calc R . . . .
C86 C 0.7821(6) 0.9777(5) 0.1613(4) 0.091(2) Uani 1 1 d . . . . .
H86A H 0.8077 1.0318 0.1739 0.109 Uiso 1 1 calc R . . . .
H86B H 0.7069 0.9827 0.1729 0.109 Uiso 1 1 calc R . . . .
C87 C 0.8123(7) 0.9631(6) 0.0938(4) 0.107(3) Uani 1 1 d . . . . .
H87A H 0.8790 0.9850 0.0782 0.129 Uiso 1 1 calc R . . . .
H87B H 0.7601 0.9915 0.0700 0.129 Uiso 1 1 calc R . . . .
C88 C 0.8190(8) 0.8625(6) 0.0901(4) 0.107(3) Uani 1 1 d . . . . .
H88A H 0.7504 0.8419 0.0935 0.128 Uiso 1 1 calc R . . . .
H88B H 0.8615 0.8406 0.0510 0.128 Uiso 1 1 calc R . . . .
C89 C 1.1563(6) 0.6728(4) 0.0691(3) 0.0808(19) Uani 1 1 d . . . . .
H89A H 1.1452 0.6295 0.0386 0.097 Uiso 1 1 calc R . . . .
H89B H 1.1668 0.6419 0.1084 0.097 Uiso 1 1 calc R . . . .
C90 C 1.2466(6) 0.7223(7) 0.0440(5) 0.115(3) Uani 1 1 d . . . . .
H90A H 1.2774 0.7452 0.0780 0.137 Uiso 1 1 calc R . . . .
H90B H 1.2996 0.6852 0.0165 0.137 Uiso 1 1 calc R . . . .
C91 C 1.1981(8) 0.7932(7) 0.0092(5) 0.138(4) Uani 1 1 d . . . . .
H91A H 1.2322 0.8471 0.0113 0.166 Uiso 1 1 calc R . . . .
H91B H 1.2046 0.7768 -0.0350 0.166 Uiso 1 1 calc R . . . .
C92 C 1.0924(7) 0.8090(5) 0.0356(4) 0.102(3) Uani 1 1 d . . . . .
H92A H 1.0487 0.8091 0.0028 0.122 Uiso 1 1 calc R . . . .
H92B H 1.0786 0.8662 0.0569 0.122 Uiso 1 1 calc R . . . .
Li1 Li 0.9684(8) 0.7383(7) 0.1530(5) 0.067(2) Uani 1 1 d . . . . .
C77A C 0.7927(6) 0.6295(6) 0.1665(5) 0.111(3) Uani 1 1 d . . . . .
H77A H 0.7772 0.6307 0.1235 0.133 Uiso 1 1 calc R . . A .
H77B H 0.7483 0.6765 0.1909 0.133 Uiso 1 1 calc R . . A .
C78A C 0.7817(10) 0.5410(7) 0.1969(7) 0.152(4) Uani 1 1 d . U . B 1
H78A H 0.7219 0.5457 0.2303 0.183 Uiso 1 1 calc R . . B 1
H78B H 0.7688 0.4995 0.1656 0.183 Uiso 1 1 calc R . . B 1
C79A C 0.8633(10) 0.5094(6) 0.2206(5) 0.125(4) Uani 1 1 d . . . . .
H79A H 0.8775 0.4451 0.2157 0.150 Uiso 1 1 calc R . . B .
H79B H 0.8582 0.5248 0.2649 0.150 Uiso 1 1 calc R . . B .
C80B C 0.9410(7) 0.5582(7) 0.1791(6) 0.136(4) Uani 1 1 d . U . C 1
H80A H 1.0012 0.5626 0.1999 0.163 Uiso 1 1 calc R . . C 1
H80B H 0.9642 0.5262 0.1396 0.163 Uiso 1 1 calc R . . C 1
O6 O 0.3989(6) 0.3180(5) 0.5964(3) 0.130(2) Uani 1 1 d . . . . .
C93 C 0.4028(6) 0.2323(4) 0.6311(4) 0.089(2) Uani 1 1 d . . . . .
H93A H 0.4043 0.1833 0.6022 0.106 Uiso 1 1 calc R . . . .
H93B H 0.4652 0.2238 0.6509 0.106 Uiso 1 1 calc R . . . .
C94 C 0.3168(8) 0.2343(6) 0.6760(4) 0.111(3) Uani 1 1 d D . . . .
H94A H 0.2839 0.1797 0.6740 0.133 Uiso 1 1 calc R . . . .
H94B H 0.3370 0.2371 0.7177 0.133 Uiso 1 1 calc R . . . .
C95 C 0.2546(7) 0.2985(8) 0.6685(4) 0.114(3) Uani 1 1 d D . . . .
H95C H 0.1855 0.2785 0.6762 0.137 Uiso 0.5 1 calc R . P D 2
H95D H 0.2573 0.3415 0.7012 0.137 Uiso 0.5 1 calc R . P D 2
H95A H 0.2315 0.3291 0.7085 0.137 Uiso 0.5 1 calc R . P D 1
H95B H 0.1942 0.2786 0.6540 0.137 Uiso 0.5 1 calc R . P D 1
C96B C 0.3096(9) 0.3670(8) 0.6161(5) 0.054(2) Uiso 0.5 1 d . . P E 1
H96A H 0.2693 0.3804 0.5820 0.065 Uiso 0.5 1 calc R . P E 1
H96B H 0.3206 0.4222 0.6354 0.065 Uiso 0.5 1 calc R . P E 1
C96A C 0.2630(10) 0.3368(8) 0.6197(6) 0.061(3) Uiso 0.5 1 d . . P E 2
H96C H 0.2398 0.4000 0.6248 0.074 Uiso 0.5 1 calc R . P E 2
H96D H 0.2254 0.3114 0.5900 0.074 Uiso 0.5 1 calc R . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Lu1 Pd1 2.9712(8) . ?
Lu1 Cl1 2.5700(12) . ?
Lu1 P1 3.1166(12) . ?
Lu1 P2 3.1034(14) . ?
Lu1 P3 3.1216(12) . ?
Lu1 O1 2.441(3) . ?
Lu1 N1 2.315(3) . ?
Lu1 N2 2.259(3) . ?
Lu1 N3 2.271(3) . ?
Pd1 P1 2.3570(11) . ?
Pd1 P2 2.3551(11) . ?
Pd1 P3 2.3913(10) . ?
Pd1 P4 2.3573(10) . ?
P1 N1 1.672(3) . ?
P1 C5AA 1.858(3) . ?
P1 C13 1.848(4) . ?
P2 N2 1.674(3) . ?
P2 C25 1.852(4) . ?
P2 C31 1.831(4) . ?
P3 N3 1.674(3) . ?
P3 C43 1.858(4) . ?
P3 C49 1.846(4) . ?
P4 N4 1.702(3) . ?
P4 C61 1.826(4) . ?
P4 C67 1.839(4) . ?
O1 C73 1.457(5) . ?
O1 C76 1.436(5) . ?
N1 C1 1.416(4) . ?
N2 C19 1.415(4) . ?
N3 C37 1.405(4) . ?
N4 C55 1.406(4) . ?
C0AA C3AA 1.395(6) . ?
C0AA C4 1.383(6) . ?
C1 C1AA 1.408(5) . ?
C1 C3AA 1.403(5) . ?
C1AA C4AA 1.390(5) . ?
C2AA C8 1.394(5) . ?
C2AA C10 1.379(5) . ?
C4 C4AA 1.376(6) . ?
C5AA C8 1.388(5) . ?
C5AA C12 1.400(5) . ?
C10 C11 1.382(6) . ?
C11 C12 1.385(5) . ?
C13 C14 1.402(5) . ?
C13 C18 1.399(5) . ?
C14 C15 1.378(6) . ?
C15 C16 1.386(6) . ?
C16 C17 1.391(6) . ?
C17 C18 1.382(6) . ?
C19 C20 1.410(5) . ?
C19 C24 1.390(5) . ?
C20 C21 1.383(5) . ?
C21 C22 1.374(6) . ?
C22 C23 1.381(6) . ?
C23 C24 1.381(6) . ?
C25 C26 1.394(5) . ?
C25 C30 1.395(5) . ?
C26 C27 1.396(5) . ?
C27 C28 1.373(6) . ?
C28 C29 1.394(6) . ?
C29 C30 1.385(5) . ?
C31 C32 1.404(5) . ?
C31 C36 1.397(5) . ?
C32 C33 1.383(5) . ?
C33 C34 1.381(6) . ?
C34 C35 1.385(7) . ?
C35 C36 1.386(5) . ?
C37 C38 1.407(5) . ?
C37 C42 1.392(5) . ?
C38 C39 1.388(5) . ?
C39 C40 1.375(7) . ?
C40 C41 1.383(6) . ?
C41 C42 1.396(5) . ?
C43 C44 1.380(6) . ?
C43 C48 1.391(6) . ?
C44 C45 1.393(6) . ?
C45 C46 1.381(7) . ?
C46 C47 1.373(7) . ?
C47 C48 1.391(6) . ?
C49 C50 1.404(5) . ?
C49 C54 1.394(6) . ?
C50 C51 1.394(6) . ?
C51 C52 1.370(8) . ?
C52 C53 1.383(8) . ?
C53 C54 1.400(6) . ?
C55 C56 1.399(6) . ?
C55 C60 1.393(6) . ?
C56 C57 1.382(6) . ?
C57 C58 1.384(7) . ?
C58 C59 1.385(7) . ?
C59 C60 1.395(6) . ?
C61 C62 1.394(5) . ?
C61 C66 1.395(5) . ?
C62 C63 1.371(6) . ?
C63 C64 1.377(7) . ?
C64 C65 1.386(6) . ?
C65 C66 1.385(6) . ?
C67 C68 1.399(6) . ?
C67 C72 1.383(6) . ?
C68 C69 1.397(6) . ?
C69 C70 1.373(8) . ?
C70 C71 1.367(8) . ?
C71 C72 1.391(6) . ?
C73 C74 1.517(6) . ?
C74 C75 1.533(6) . ?
C75 C76 1.538(5) . ?
O2 Li1 1.888(11) . ?
O2 C77A 1.437(9) . ?
O2 C80B 1.313(10) . ?
O3 C81 1.357(8) . ?
O3 C84 1.440(9) . ?
O3 Li1 1.958(12) . ?
O4 C85 1.444(9) . ?
O4 C88 1.427(9) . ?
O4 Li1 1.952(11) . ?
O5 C89 1.417(8) . ?
O5 C92 1.443(8) . ?
O5 Li1 1.946(11) . ?
C81 C82 1.464(14) . ?
C82 C83 1.359(15) . ?
C83 C84 1.508(11) . ?
C85 C86 1.467(10) . ?
C86 C87 1.478(11) . ?
C87 C88 1.540(13) . ?
C89 C90 1.513(11) . ?
C90 C91 1.464(13) . ?
C91 C92 1.433(12) . ?
C77A C78A 1.507(13) . ?
C78A C79A 1.318(14) . ?
C79A C80B 1.511(13) . ?
O6 C93 1.501(9) . ?
O6 C96B 1.354(13) . ?
O6 C96A 1.797(15) . ?
C93 C94 1.382(11) . ?
C94 C95 1.244(10) . ?
C95 C96B 1.666(14) . ?
C95 C96A 1.194(14) . ?

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
Pd1 Lu1 P1 45.48(3) . . ?
Pd1 Lu1 P2 45.56(3) . . ?
Pd1 Lu1 P3 46.14(2) . . ?
Cl1 Lu1 Pd1 160.71(3) . . ?
Cl1 Lu1 P1 137.30(3) . . ?
Cl1 Lu1 P2 141.91(3) . . ?
Cl1 Lu1 P3 114.67(3) . . ?
P1 Lu1 P3 74.31(3) . . ?
P2 Lu1 P1 80.41(3) . . ?
P2 Lu1 P3 74.79(3) . . ?
O1 Lu1 Pd1 117.48(7) . . ?
O1 Lu1 Cl1 81.20(7) . . ?
O1 Lu1 P1 88.53(7) . . ?
O1 Lu1 P2 97.99(7) . . ?
O1 Lu1 P3 162.17(6) . . ?
N1 Lu1 Pd1 74.82(7) . . ?
N1 Lu1 Cl1 105.59(8) . . ?
N1 Lu1 P1 31.71(7) . . ?
N1 Lu1 P2 111.88(8) . . ?
N1 Lu1 P3 86.91(8) . . ?
N1 Lu1 O1 80.67(10) . . ?
N2 Lu1 Pd1 77.24(7) . . ?
N2 Lu1 Cl1 112.18(8) . . ?
N2 Lu1 P1 107.14(7) . . ?
N2 Lu1 P2 31.69(7) . . ?
N2 Lu1 P3 98.25(8) . . ?
N2 Lu1 O1 81.98(10) . . ?
N2 Lu1 N1 135.10(10) . . ?
N2 Lu1 N3 96.53(11) . . ?
N3 Lu1 Pd1 75.03(7) . . ?
N3 Lu1 Cl1 86.92(8) . . ?
N3 Lu1 P1 104.77(7) . . ?
N3 Lu1 P2 87.27(8) . . ?
N3 Lu1 P3 31.43(7) . . ?
N3 Lu1 O1 166.39(9) . . ?
N3 Lu1 N1 109.11(11) . . ?
P1 Pd1 Lu1 70.52(3) . . ?
P1 Pd1 P3 105.02(4) . . ?
P1 Pd1 P4 105.03(4) . . ?
P2 Pd1 Lu1 70.19(4) . . ?
P2 Pd1 P1 116.88(4) . . ?
P2 Pd1 P3 105.58(4) . . ?
P2 Pd1 P4 113.83(4) . . ?
P3 Pd1 Lu1 70.25(3) . . ?
P4 Pd1 Lu1 175.29(2) . . ?
P4 Pd1 P3 110.13(4) . . ?
Pd1 P1 Lu1 64.00(2) . . ?
N1 P1 Lu1 46.68(10) . . ?
N1 P1 Pd1 106.44(10) . . ?
N1 P1 C5AA 106.41(15) . . ?
N1 P1 C13 109.06(16) . . ?
C5AA P1 Lu1 142.10(12) . . ?
C5AA P1 Pd1 115.38(11) . . ?
C13 P1 Lu1 112.65(11) . . ?
C13 P1 Pd1 118.18(11) . . ?
C13 P1 C5AA 100.76(15) . . ?
Pd1 P2 Lu1 64.25(3) . . ?
N2 P2 Lu1 45.14(10) . . ?
N2 P2 Pd1 109.38(11) . . ?
N2 P2 C25 108.36(15) . . ?
N2 P2 C31 107.41(15) . . ?
C25 P2 Lu1 127.19(12) . . ?
C25 P2 Pd1 114.82(10) . . ?
C31 P2 Lu1 128.70(12) . . ?
C31 P2 Pd1 115.88(11) . . ?
C31 P2 C25 100.36(16) . . ?
Pd1 P3 Lu1 63.62(3) . . ?
N3 P3 Lu1 45.03(10) . . ?
N3 P3 Pd1 104.32(11) . . ?
N3 P3 C43 104.79(15) . . ?
N3 P3 C49 106.95(16) . . ?
C43 P3 Lu1 142.02(12) . . ?
C43 P3 Pd1 120.30(13) . . ?
C49 P3 Lu1 108.56(12) . . ?
C49 P3 Pd1 117.32(11) . . ?
C49 P3 C43 101.97(17) . . ?
N4 P4 Pd1 106.51(11) . . ?
N4 P4 C61 105.71(16) . . ?
N4 P4 C67 102.66(17) . . ?
C61 P4 Pd1 115.52(12) . . ?
C61 P4 C67 101.46(18) . . ?
C67 P4 Pd1 123.19(11) . . ?
C73 O1 Lu1 122.0(2) . . ?
C76 O1 Lu1 132.3(2) . . ?
C76 O1 C73 104.3(3) . . ?
P1 N1 Lu1 101.61(13) . . ?
C1 N1 Lu1 132.5(2) . . ?
C1 N1 P1 125.0(2) . . ?
P2 N2 Lu1 103.18(13) . . ?
C19 N2 Lu1 130.6(2) . . ?
C19 N2 P2 126.1(2) . . ?
P3 N3 Lu1 103.55(13) . . ?
C37 N3 Lu1 134.1(2) . . ?
C37 N3 P3 122.4(2) . . ?
C55 N4 P4 134.8(3) . . ?
C4 C0AA C3AA 121.0(4) . . ?
C1AA C1 N1 124.7(3) . . ?
C3AA C1 N1 118.4(3) . . ?
C3AA C1 C1AA 116.9(3) . . ?
C4AA C1AA C1 121.2(3) . . ?
C10 C2AA C8 120.5(4) . . ?
C0AA C3AA C1 121.0(4) . . ?
C4AA C4 C0AA 118.7(4) . . ?
C4 C4AA C1AA 121.2(4) . . ?
C8 C5AA P1 118.8(2) . . ?
C8 C5AA C12 118.1(3) . . ?
C12 C5AA P1 123.0(3) . . ?
C5AA C8 C2AA 120.8(3) . . ?
C2AA C10 C11 119.3(3) . . ?
C10 C11 C12 120.6(3) . . ?
C11 C12 C5AA 120.8(4) . . ?
C14 C13 P1 122.5(3) . . ?
C18 C13 P1 120.1(3) . . ?
C18 C13 C14 117.2(3) . . ?
C15 C14 C13 121.2(4) . . ?
C14 C15 C16 120.8(4) . . ?
C15 C16 C17 118.8(4) . . ?
C18 C17 C16 120.4(4) . . ?
C17 C18 C13 121.4(4) . . ?
C20 C19 N2 117.6(3) . . ?
C24 C19 N2 125.9(3) . . ?
C24 C19 C20 116.5(3) . . ?
C21 C20 C19 121.3(4) . . ?
C22 C21 C20 121.3(4) . . ?
C21 C22 C23 117.9(4) . . ?
C22 C23 C24 121.7(4) . . ?
C23 C24 C19 121.3(4) . . ?
C26 C25 P2 125.7(3) . . ?
C26 C25 C30 118.1(3) . . ?
C30 C25 P2 116.3(3) . . ?
C25 C26 C27 120.7(4) . . ?
C28 C27 C26 120.4(4) . . ?
C27 C28 C29 119.7(4) . . ?
C30 C29 C28 119.9(4) . . ?
C29 C30 C25 121.2(3) . . ?
C32 C31 P2 119.6(3) . . ?
C36 C31 P2 122.7(3) . . ?
C36 C31 C32 117.5(3) . . ?
C33 C32 C31 121.4(3) . . ?
C34 C33 C32 120.2(4) . . ?
C33 C34 C35 119.2(4) . . ?
C34 C35 C36 120.9(4) . . ?
C35 C36 C31 120.6(4) . . ?
N3 C37 C38 118.3(3) . . ?
C42 C37 N3 124.6(3) . . ?
C42 C37 C38 117.0(3) . . ?
C39 C38 C37 120.9(4) . . ?
C40 C39 C38 121.2(4) . . ?
C39 C40 C41 118.9(4) . . ?
C40 C41 C42 120.4(4) . . ?
C37 C42 C41 121.6(3) . . ?
C44 C43 P3 116.0(3) . . ?
C44 C43 C48 117.9(4) . . ?
C48 C43 P3 126.2(3) . . ?
C43 C44 C45 121.5(4) . . ?
C46 C45 C44 119.7(4) . . ?
C47 C46 C45 119.6(4) . . ?
C46 C47 C48 120.4(4) . . ?
C47 C48 C43 120.9(4) . . ?
C50 C49 P3 121.7(3) . . ?
C54 C49 P3 119.7(3) . . ?
C54 C49 C50 118.4(4) . . ?
C51 C50 C49 120.1(4) . . ?
C52 C51 C50 120.7(4) . . ?
C51 C52 C53 120.3(4) . . ?
C52 C53 C54 119.7(4) . . ?
C49 C54 C53 120.8(4) . . ?
C56 C55 N4 117.8(3) . . ?
C60 C55 N4 123.1(4) . . ?
C60 C55 C56 119.1(3) . . ?
C57 C56 C55 120.3(4) . . ?
C56 C57 C58 120.8(4) . . ?
C57 C58 C59 119.2(4) . . ?
C58 C59 C60 120.8(4) . . ?
C55 C60 C59 119.8(4) . . ?
C62 C61 P4 123.5(3) . . ?
C62 C61 C66 117.4(4) . . ?
C66 C61 P4 118.5(3) . . ?
C63 C62 C61 121.2(4) . . ?
C62 C63 C64 120.7(4) . . ?
C63 C64 C65 119.6(4) . . ?
C66 C65 C64 119.5(4) . . ?
C65 C66 C61 121.6(3) . . ?
C68 C67 P4 124.3(3) . . ?
C72 C67 P4 117.6(3) . . ?
C72 C67 C68 118.1(4) . . ?
C69 C68 C67 120.7(5) . . ?
C70 C69 C68 120.1(5) . . ?
C71 C70 C69 119.6(4) . . ?
C70 C71 C72 121.0(5) . . ?
C67 C72 C71 120.6(5) . . ?
O1 C73 C74 102.7(3) . . ?
C73 C74 C75 103.9(3) . . ?
C74 C75 C76 103.8(3) . . ?
O1 C76 C75 105.5(3) . . ?
C77A O2 Li1 127.6(6) . . ?
C80B O2 Li1 125.5(6) . . ?
C80B O2 C77A 106.9(7) . . ?
C81 O3 C84 107.9(6) . . ?
C81 O3 Li1 127.5(6) . . ?
C84 O3 Li1 123.8(5) . . ?
C85 O4 Li1 122.9(6) . . ?
C88 O4 C85 107.3(6) . . ?
C88 O4 Li1 129.7(6) . . ?
C89 O5 C92 108.3(5) . . ?
C89 O5 Li1 122.2(5) . . ?
C92 O5 Li1 128.1(5) . . ?
O3 C81 C82 106.7(9) . . ?
C83 C82 C81 108.2(9) . . ?
C82 C83 C84 101.9(10) . . ?
O3 C84 C83 102.9(6) . . ?
O4 C85 C86 107.5(6) . . ?
C85 C86 C87 104.9(6) . . ?
C86 C87 C88 101.8(7) . . ?
O4 C88 C87 101.6(7) . . ?
O5 C89 C90 104.5(6) . . ?
C91 C90 C89 101.2(7) . . ?
C92 C91 C90 109.0(7) . . ?
C91 C92 O5 105.9(7) . . ?
O2 Li1 O3 113.1(5) . . ?
O2 Li1 O4 107.2(6) . . ?
O2 Li1 O5 116.8(6) . . ?
O4 Li1 O3 105.9(5) . . ?
O5 Li1 O3 106.7(5) . . ?
O5 Li1 O4 106.6(5) . . ?
O2 C77A C78A 100.7(7) . . ?
C79A C78A C77A 112.8(9) . . ?
C78A C79A C80B 98.1(8) . . ?
O2 C80B C79A 109.0(8) . . ?
C93 O6 C96A 91.3(6) . . ?
C96B O6 C93 110.0(7) . . ?
C94 C93 O6 107.9(7) . . ?
C95 C94 C93 111.3(7) . . ?
C94 C95 C96B 109.6(7) . . ?
C96A C95 C94 119.3(9) . . ?
O6 C96B C95 100.0(8) . . ?
C95 C96A O6 99.9(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b1b`
_database_code_depnum_ccdc_archive 'CCDC 1400336'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C90.4 H97.8 Cl Li Lu N4 O4.6 P4 Pd, C4 H8 O'
_chemical_formula_sum            'C94.40 H105.80 Cl Li Lu N4 O5.60 P4 Pd'
_chemical_formula_weight         1833.66
_chemical_melting_point          ?
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'
Lu Lu -0.4720 5.8584 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.414(3)
_cell_length_b                   15.386(3)
_cell_length_c                   22.048(4)
_cell_angle_alpha                88.38(3)
_cell_angle_beta                 80.40(3)
_cell_angle_gamma                84.17(3)
_cell_volume                     4463.2(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9426
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      1.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.052
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1767
_diffrn_reflns_av_unetI/netI     0.3488
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43644
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.185
_diffrn_reflns_theta_min         1.618
_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 0.971
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
 185 frames, detector distance = 100 mm
;
_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_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8384
_reflns_number_total             23041
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         23041
_refine_ls_number_restraints     280
_refine_ls_R_factor_all          0.2260
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      0.829
_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)]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1476
_refine_special_details          
;
 ?
;
_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. Restrained distances
 C95-C94
 1.25 with sigma of 0.02
 C83A-C82A
 1.45 with sigma of 0.02
 C94-C95
 1.3 with sigma of 0.02
 O2-C77
 1.4 with sigma of 0.02
 O2-C80
 1.4 with sigma of 0.02
 O3-C84A
 1.4 with sigma of 0.02
 O3-C81A
 1.4 with sigma of 0.02
 C77-C80
 2.2 with sigma of 0.04
3. Rigid bond restraints
 O4A, C85A, C87A, C88A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C86, O4B, C87B, C88B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C89B, C90B, C91B, C92B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C81A, C84A, C83A, C82A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, C80, C77, C78, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C81B, C82B, C83B, C84B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C91B \\sim C92B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(Li1B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Li4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C85A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C88A) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C87A) \\sim Ueq: with sigma of 0.00001 and sigma for terminal atoms of
0.00002
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C85B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4B) \\sim Ueq, Uanis(C88B) \\sim Ueq, Uanis(C87B) \\sim Ueq, Uanis(C86)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C90B) \\sim Ueq, Uanis(C89B) \\sim Ueq, Uanis(C91B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C92B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C84A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C83A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C82A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C81A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C84B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C83B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C82B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C81B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Same fragment restrains
{O4B, C88B, C87B, C86, C85B} sigma for 1-2: 0.02, 1-3: 0.02
as
{O1, C76, C75, C74, C73}
{O3, C84B, C83B, C82B, C81B, C81A, C84A, C83A, C82A} sigma for 1-2: 0.02, 1-3:
0.02
as
{O6, C93, C94, C95, C96, C80, C77, C78, C79}
6. Others
 Fixed Sof: C84B(0.6) H84A(0.6) H84B(0.6) C83B(0.6) H83A(0.6) H83B(0.6)
 C82B(0.6) H82A(0.6) H82B(0.6) C81B(0.6) H81A(0.6) H81B(0.6) C81A(0.4)
 H81C(0.4) H81D(0.4) C84A(0.4) H84C(0.4) H84D(0.4) C83A(0.4) H83C(0.4)
 H83D(0.4) C82A(0.4) H82C(0.4) H82D(0.4) O5B(0.6) C89B(0.6) H89A(0.6) H89B(0.6)
 C90B(0.6) H90A(0.6) H90B(0.6) C91B(0.6) H91A(0.6) H91B(0.6) C92B(0.6)
 H92A(0.6) H92B(0.6) O4A(0.4) C85A(0.4) H85A(0.4) H85B(0.4) O4B(0.6) C88B(0.6)
 H88A(0.6) H88B(0.6) C87B(0.6) H87A(0.6) H87B(0.6) H86A(0.4) H86B(0.4)
 H86C(0.6) H86D(0.6) C85B(0.6) H85C(0.6) H85D(0.6) C87A(0.4) H87C(0.4)
 H87D(0.4) C88A(0.4) H88C(0.4) H88D(0.4) Li4(0.4) Li1B(0.6)
7.a Secondary CH2 refined with riding coordinates:
 C76(H76A,H76B), C75(H75A,H75B), C74(H74A,H74B), C73(H73A,H73B), C84B(H84A,
 H84B), C83B(H83A,H83B), C82B(H82A,H82B), C81B(H81A,H81B), C81A(H81C,H81D),
 C84A(H84C,H84D), C83A(H83C,H83D), C82A(H82C,H82D), C89B(H89A,H89B), C90B(H90A,
 H90B), C91B(H91A,H91B), C92B(H92A,H92B), C85A(H85A,H85B), C88B(H88A,H88B),
 C87B(H87A,H87B), C86(H86A,H86B), C86(H86C,H86D), C85B(H85C,H85D), C87A(H87C,
 H87D), C88A(H88C,H88D), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C96(H96A,H96B), C80(H80A,H80B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B)
7.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C6(H6), C5(H5), C4(H4A), C3(H3), C2(H2), 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), C62(H62), C63(H63), C64(H64),
 C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
Lu1 Lu 0.30485(4) 0.91203(3) 0.24452(2) 0.02852(12) Uani 1 1 d . . . . .
Pd1 Pd 0.36231(6) 0.72565(5) 0.27235(4) 0.0299(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2000(3) 1.05269(19) 0.21364(15) 0.0540(8) Uani 1 1 d . . . . .
P1 P 0.3310(2) 0.80602(17) 0.36469(12) 0.0326(6) Uani 1 1 d . . . . .
P2 P 0.4822(2) 0.77552(17) 0.19136(12) 0.0301(6) Uani 1 1 d . . . . .
P3 P 0.2031(2) 0.73996(18) 0.23524(12) 0.0351(7) Uani 1 1 d . . . . .
P4 P 0.4014(2) 0.57924(18) 0.30312(13) 0.0363(7) Uani 1 1 d . . . . .
O1 O 0.4061(6) 1.0218(5) 0.2760(3) 0.046(2) Uani 1 1 d D . . . .
C76 C 0.3622(10) 1.1004(8) 0.3054(6) 0.062(4) Uani 1 1 d D . . . .
H76A H 0.3765 1.1016 0.3480 0.075 Uiso 1 1 calc R . . . .
H76B H 0.2877 1.1076 0.3065 0.075 Uiso 1 1 calc R . . . .
C75 C 0.4124(11) 1.1697(8) 0.2663(7) 0.071(4) Uani 1 1 d D . . . .
H75A H 0.3741 1.1882 0.2327 0.086 Uiso 1 1 calc R . . . .
H75B H 0.4163 1.2214 0.2912 0.086 Uiso 1 1 calc R . . . .
C74 C 0.5142(10) 1.1303(7) 0.2414(6) 0.056(3) Uani 1 1 d D . . . .
H74A H 0.5667 1.1587 0.2581 0.067 Uiso 1 1 calc R . . . .
H74B H 0.5273 1.1351 0.1959 0.067 Uiso 1 1 calc R . . . .
C73 C 0.5138(8) 1.0340(7) 0.2623(5) 0.043(3) Uani 1 1 d D . . . .
H73A H 0.5495 0.9946 0.2293 0.052 Uiso 1 1 calc R . . . .
H73B H 0.5464 1.0234 0.2993 0.052 Uiso 1 1 calc R . . . .
O2 O 0.1077(17) 1.2209(14) 0.1064(9) 0.198(6) Uani 1 1 d D U . . .
O3 O 0.0453(13) 1.2642(10) 0.2344(7) 0.141(5) Uani 1 1 d D U . . .
C84B C -0.038(2) 1.309(3) 0.274(2) 0.180(13) Uani 0.6 1 d D U P A 2
H84A H -0.0544 1.2762 0.3133 0.216 Uiso 0.6 1 calc R . P A 2
H84B H -0.0992 1.3177 0.2544 0.216 Uiso 0.6 1 calc R . P A 2
C83B C -0.004(3) 1.395(2) 0.286(2) 0.173(12) Uani 0.6 1 d D U P A 2
H83A H -0.0181 1.4379 0.2539 0.208 Uiso 0.6 1 calc R . P A 2
H83B H -0.0388 1.4176 0.3266 0.208 Uiso 0.6 1 calc R . P A 2
C82B C 0.092(3) 1.381(2) 0.2861(19) 0.175(13) Uani 0.6 1 d D U P A 2
H82A H 0.1056 1.3717 0.3288 0.210 Uiso 0.6 1 calc R . P A 2
H82B H 0.1261 1.4326 0.2687 0.210 Uiso 0.6 1 calc R . P A 2
C81B C 0.132(2) 1.310(3) 0.252(2) 0.190(14) Uani 0.6 1 d D U P A 2
H81A H 0.1724 1.2690 0.2762 0.228 Uiso 0.6 1 calc R . P A 2
H81B H 0.1766 1.3275 0.2145 0.228 Uiso 0.6 1 calc R . P A 2
C81A C 0.020(4) 1.237(2) 0.2931(13) 0.132(7) Uani 0.4 1 d D U P A 1
H81C H 0.0319 1.1732 0.2984 0.158 Uiso 0.4 1 calc R . P A 1
H81D H -0.0499 1.2589 0.3118 0.158 Uiso 0.4 1 calc R . P A 1
C84A C 0.011(4) 1.3530(17) 0.2387(19) 0.143(7) Uani 0.4 1 d D U P A 1
H84C H -0.0634 1.3639 0.2415 0.171 Uiso 0.4 1 calc R . P A 1
H84D H 0.0455 1.3879 0.2045 0.171 Uiso 0.4 1 calc R . P A 1
C83A C 0.052(4) 1.370(3) 0.309(2) 0.139(7) Uani 0.4 1 d D U P A 1
H83C H 0.1036 1.4122 0.3057 0.167 Uiso 0.4 1 calc R . P A 1
H83D H -0.0052 1.3867 0.3428 0.167 Uiso 0.4 1 calc R . P A 1
C82A C 0.093(4) 1.281(3) 0.313(2) 0.131(7) Uani 0.4 1 d D U P A 1
H82C H 0.1589 1.2708 0.2851 0.157 Uiso 0.4 1 calc R . P A 1
H82D H 0.1010 1.2644 0.3551 0.157 Uiso 0.4 1 calc R . P A 1
O5B O -0.138(2) 1.3321(16) 0.1390(14) 0.177(11) Uani 0.6 1 d D U P A 2
C89B C -0.186(3) 1.365(2) 0.0870(14) 0.162(9) Uani 0.6 1 d D U P A 2
H89A H -0.2551 1.3455 0.0898 0.194 Uiso 0.6 1 calc R . P A 2
H89B H -0.1449 1.3463 0.0472 0.194 Uiso 0.6 1 calc R . P A 2
C90B C -0.191(3) 1.461(2) 0.0950(15) 0.161(9) Uani 0.6 1 d D U P A 2
H90A H -0.1229 1.4819 0.0821 0.193 Uiso 0.6 1 calc R . P A 2
H90B H -0.2389 1.4925 0.0705 0.193 Uiso 0.6 1 calc R . P A 2
C91B C -0.221(3) 1.4730(19) 0.1525(16) 0.151(9) Uani 0.6 1 d D U P A 2
H91A H -0.2964 1.4823 0.1610 0.181 Uiso 0.6 1 calc R . P A 2
H91B H -0.1941 1.5255 0.1658 0.181 Uiso 0.6 1 calc R . P A 2
C92B C -0.189(3) 1.401(2) 0.1843(13) 0.170(11) Uani 0.6 1 d D U P A 2
H92A H -0.2468 1.3787 0.2115 0.204 Uiso 0.6 1 calc R . P A 2
H92B H -0.1398 1.4174 0.2103 0.204 Uiso 0.6 1 calc R . P A 2
N1 N 0.2616(6) 0.8989(5) 0.3498(4) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.4472(7) 0.8808(5) 0.1760(4) 0.037(2) Uani 1 1 d . . . . .
N3 N 0.2002(6) 0.8382(6) 0.2002(4) 0.035(2) Uani 1 1 d . . . . .
N4 N 0.3045(7) 0.5530(5) 0.3577(4) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.2630 0.5993 0.3704 0.050 Uiso 1 1 calc R . . . .
C1 C 0.2069(9) 0.9564(7) 0.3967(5) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.2191(9) 0.9554(8) 0.4585(5) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.2700 0.9152 0.4717 0.059 Uiso 1 1 calc R . . . .
C5 C 0.1603(11) 1.0104(9) 0.5004(6) 0.060(4) Uani 1 1 d . . . . .
H5 H 0.1670 1.0044 0.5425 0.072 Uiso 1 1 calc R . . . .
C4 C 0.0899(10) 1.0755(8) 0.4823(6) 0.057(4) Uani 1 1 d . . . . .
H4A H 0.0538 1.1182 0.5102 0.069 Uiso 1 1 calc R . . . .
C3 C 0.0760(10) 1.0741(9) 0.4219(7) 0.060(4) Uani 1 1 d . . . . .
H3 H 0.0251 1.1146 0.4091 0.072 Uiso 1 1 calc R . . . .
C2 C 0.1312(9) 1.0177(8) 0.3792(6) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.1186 1.0199 0.3380 0.058 Uiso 1 1 calc R . . . .
C7 C 0.4423(8) 0.8331(7) 0.3982(5) 0.038(3) Uani 1 1 d . . . . .
C8 C 0.5143(9) 0.7683(8) 0.4116(5) 0.043(3) Uani 1 1 d . . . . .
H8 H 0.5051 0.7092 0.4046 0.051 Uiso 1 1 calc R . . . .
C9 C 0.6000(10) 0.7861(9) 0.4350(6) 0.056(4) Uani 1 1 d . . . . .
H9 H 0.6499 0.7401 0.4419 0.068 Uiso 1 1 calc R . . . .
C10 C 0.6118(10) 0.8717(9) 0.4482(5) 0.053(3) Uani 1 1 d . . . . .
H10 H 0.6664 0.8845 0.4678 0.063 Uiso 1 1 calc R . . . .
C11 C 0.5446(11) 0.9366(10) 0.4329(6) 0.058(4) Uani 1 1 d . . . . .
H11 H 0.5563 0.9955 0.4386 0.069 Uiso 1 1 calc R . . . .
C12 C 0.4563(10) 0.9195(7) 0.4085(5) 0.043(3) Uani 1 1 d . . . . .
H12 H 0.4084 0.9659 0.3995 0.051 Uiso 1 1 calc R . . . .
C13 C 0.2589(8) 0.7510(7) 0.4326(5) 0.034(3) Uani 1 1 d . . . . .
C14 C 0.2999(9) 0.6960(7) 0.4724(5) 0.048(3) Uani 1 1 d . . . . .
H14 H 0.3718 0.6857 0.4678 0.058 Uiso 1 1 calc R . . . .
C15 C 0.2417(10) 0.6543(7) 0.5196(5) 0.049(3) Uani 1 1 d . . . . .
H15 H 0.2735 0.6162 0.5468 0.059 Uiso 1 1 calc R . . . .
C16 C 0.1376(10) 0.6679(7) 0.5272(5) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.0976 0.6393 0.5598 0.061 Uiso 1 1 calc R . . . .
C17 C 0.0911(9) 0.7228(7) 0.4878(5) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.0191 0.7329 0.4933 0.052 Uiso 1 1 calc R . . . .
C18 C 0.1506(8) 0.7633(7) 0.4400(5) 0.040(3) Uani 1 1 d . . . . .
H18 H 0.1190 0.7997 0.4118 0.048 Uiso 1 1 calc R . . . .
C19 C 0.5003(8) 0.9345(7) 0.1313(4) 0.035(2) Uani 1 1 d . . . . .
C20 C 0.6040(9) 0.9184(7) 0.1061(5) 0.051(3) Uani 1 1 d . . . . .
H20 H 0.6428 0.8676 0.1180 0.061 Uiso 1 1 calc R . . . .
C21 C 0.6497(10) 0.9776(9) 0.0634(6) 0.069(4) Uani 1 1 d . . . . .
H21 H 0.7188 0.9643 0.0454 0.083 Uiso 1 1 calc R . . . .
C22 C 0.5991(10) 1.0532(8) 0.0468(5) 0.056(4) Uani 1 1 d . . . . .
H22 H 0.6324 1.0929 0.0186 0.067 Uiso 1 1 calc R . . . .
C23 C 0.4988(10) 1.0706(8) 0.0718(6) 0.062(4) Uani 1 1 d . . . . .
H23 H 0.4622 1.1232 0.0608 0.074 Uiso 1 1 calc R . . . .
C24 C 0.4491(9) 1.0119(7) 0.1135(5) 0.046(3) Uani 1 1 d . . . . .
H24 H 0.3793 1.0253 0.1299 0.055 Uiso 1 1 calc R . . . .
C25 C 0.5004(8) 0.7157(6) 0.1192(4) 0.031(2) Uani 1 1 d . . . . .
C26 C 0.5314(10) 0.6263(8) 0.1181(5) 0.049(3) Uani 1 1 d . . . . .
H26 H 0.5443 0.5974 0.1550 0.059 Uiso 1 1 calc R . . . .
C27 C 0.5437(11) 0.5786(8) 0.0648(6) 0.057(4) Uani 1 1 d . . . . .
H27 H 0.5671 0.5183 0.0655 0.068 Uiso 1 1 calc R . . . .
C28 C 0.5228(11) 0.6165(8) 0.0113(6) 0.057(4) Uani 1 1 d . . . . .
H28 H 0.5327 0.5835 -0.0253 0.069 Uiso 1 1 calc R . . . .
C29 C 0.4870(12) 0.7041(10) 0.0112(6) 0.072(4) Uani 1 1 d . . . . .
H29 H 0.4677 0.7305 -0.0251 0.086 Uiso 1 1 calc R . . . .
C30 C 0.4791(9) 0.7533(8) 0.0635(5) 0.042(3) Uani 1 1 d . . . . .
H30 H 0.4588 0.8142 0.0617 0.050 Uiso 1 1 calc R . . . .
C31 C 0.6147(8) 0.7667(7) 0.2077(5) 0.037(3) Uani 1 1 d . . . . .
C32 C 0.7011(9) 0.7218(7) 0.1724(5) 0.045(3) Uani 1 1 d . . . . .
H32 H 0.6931 0.6936 0.1359 0.053 Uiso 1 1 calc R . . . .
C33 C 0.7938(9) 0.7171(8) 0.1881(6) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.8507 0.6874 0.1629 0.064 Uiso 1 1 calc R . . . .
C34 C 0.8046(9) 0.7560(8) 0.2410(5) 0.054(3) Uani 1 1 d . . . . .
H34 H 0.8696 0.7515 0.2532 0.065 Uiso 1 1 calc R . . . .
C35 C 0.7251(9) 0.8009(8) 0.2769(5) 0.052(3) Uani 1 1 d . . . . .
H35 H 0.7347 0.8289 0.3131 0.062 Uiso 1 1 calc R . . . .
C36 C 0.6303(9) 0.8052(7) 0.2601(5) 0.042(3) Uani 1 1 d . . . . .
H36 H 0.5743 0.8357 0.2856 0.050 Uiso 1 1 calc R . . . .
C37 C 0.1430(8) 0.8577(7) 0.1520(5) 0.037(3) Uani 1 1 d . . . . .
C38 C 0.0469(10) 0.8338(8) 0.1503(6) 0.051(3) Uani 1 1 d . . . . .
H38 H 0.0148 0.8021 0.1844 0.062 Uiso 1 1 calc R . . . .
C39 C -0.0039(10) 0.8529(9) 0.1029(6) 0.060(4) Uani 1 1 d . . . . .
H39 H -0.0707 0.8361 0.1053 0.072 Uiso 1 1 calc R . . . .
C40 C 0.0382(12) 0.8955(10) 0.0519(7) 0.079(5) Uani 1 1 d . . . . .
H40 H 0.0021 0.9079 0.0186 0.094 Uiso 1 1 calc R . . . .
C41 C 0.1357(10) 0.9207(9) 0.0493(6) 0.061(4) Uani 1 1 d . . . . .
H41 H 0.1677 0.9499 0.0139 0.073 Uiso 1 1 calc R . . . .
C42 C 0.1854(9) 0.9021(8) 0.0996(6) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.2512 0.9207 0.0981 0.060 Uiso 1 1 calc R . . . .
C43 C 0.0852(7) 0.7380(8) 0.2918(5) 0.037(3) Uani 1 1 d . . . . .
C44 C 0.0264(9) 0.8191(9) 0.3083(6) 0.052(3) Uani 1 1 d . . . . .
H44 H 0.0448 0.8718 0.2880 0.062 Uiso 1 1 calc R . . . .
C45 C -0.0598(9) 0.8199(10) 0.3557(6) 0.056(4) Uani 1 1 d . . . . .
H45 H -0.0988 0.8733 0.3681 0.067 Uiso 1 1 calc R . . . .
C46 C -0.0862(11) 0.7414(13) 0.3836(6) 0.076(5) Uani 1 1 d . . . . .
H46 H -0.1461 0.7406 0.4134 0.092 Uiso 1 1 calc R . . . .
C47 C -0.0278(11) 0.6671(11) 0.3686(6) 0.067(4) Uani 1 1 d . . . . .
H47 H -0.0449 0.6146 0.3897 0.080 Uiso 1 1 calc R . . . .
C48 C 0.0558(10) 0.6648(9) 0.3237(6) 0.059(4) Uani 1 1 d . . . . .
H48 H 0.0950 0.6104 0.3143 0.070 Uiso 1 1 calc R . . . .
C49 C 0.1781(10) 0.6616(7) 0.1777(5) 0.040(3) Uani 1 1 d . . . . .
C50 C 0.0935(10) 0.6173(8) 0.1822(6) 0.054(3) Uani 1 1 d . . . . .
H50 H 0.0416 0.6251 0.2171 0.065 Uiso 1 1 calc R . . . .
C51 C 0.0832(12) 0.5604(10) 0.1354(7) 0.077(4) Uani 1 1 d . . . . .
H51 H 0.0239 0.5304 0.1397 0.092 Uiso 1 1 calc R . . . .
C52 C 0.1549(14) 0.5462(9) 0.0841(7) 0.083(5) Uani 1 1 d . . . . .
H52 H 0.1473 0.5073 0.0528 0.100 Uiso 1 1 calc R . . . .
C53 C 0.2410(14) 0.5931(12) 0.0803(7) 0.098(6) Uani 1 1 d . . . . .
H53 H 0.2925 0.5861 0.0451 0.117 Uiso 1 1 calc R . . . .
C54 C 0.2527(12) 0.6489(10) 0.1262(7) 0.076(5) Uani 1 1 d . . . . .
H54 H 0.3121 0.6786 0.1225 0.091 Uiso 1 1 calc R . . . .
C55 C 0.4170(10) 0.4882(7) 0.2494(5) 0.048(3) Uani 1 1 d . . . . .
C56 C 0.5025(12) 0.4298(8) 0.2371(6) 0.069(4) Uani 1 1 d . . . . .
H56 H 0.5574 0.4359 0.2584 0.082 Uiso 1 1 calc R . . . .
C57 C 0.5129(14) 0.3616(9) 0.1947(8) 0.090(6) Uani 1 1 d . . . . .
H57 H 0.5728 0.3221 0.1869 0.108 Uiso 1 1 calc R . . . .
C58 C 0.4314(16) 0.3553(11) 0.1650(7) 0.073(4) Uani 1 1 d . U . . .
H58 H 0.4346 0.3089 0.1369 0.088 Uiso 1 1 calc R . . . .
C59 C 0.3500(17) 0.4104(11) 0.1739(7) 0.094(6) Uani 1 1 d . . . . .
H59 H 0.2968 0.4049 0.1512 0.113 Uiso 1 1 calc R . . . .
C60 C 0.3403(14) 0.4784(10) 0.2169(6) 0.074(4) Uani 1 1 d . . . . .
H60 H 0.2801 0.5175 0.2233 0.089 Uiso 1 1 calc R . . . .
C61 C 0.5125(9) 0.5561(6) 0.3395(5) 0.040(3) Uani 1 1 d . . . . .
C62 C 0.5082(10) 0.5332(8) 0.3997(5) 0.051(3) Uani 1 1 d . . . . .
H62 H 0.4458 0.5184 0.4230 0.061 Uiso 1 1 calc R . . . .
C63 C 0.5967(11) 0.5310(9) 0.4289(6) 0.066(4) Uani 1 1 d . . . . .
H63 H 0.5922 0.5179 0.4716 0.079 Uiso 1 1 calc R . . . .
C64 C 0.6873(10) 0.5480(9) 0.3945(7) 0.064(4) Uani 1 1 d . . . . .
H64 H 0.7475 0.5427 0.4123 0.077 Uiso 1 1 calc R . . . .
C65 C 0.6905(10) 0.5722(8) 0.3351(7) 0.058(4) Uani 1 1 d . . . . .
H65 H 0.7530 0.5865 0.3118 0.070 Uiso 1 1 calc R . . . .
C66 C 0.6061(10) 0.5768(8) 0.3077(6) 0.053(3) Uani 1 1 d . . . . .
H66 H 0.6112 0.5947 0.2658 0.063 Uiso 1 1 calc R . . . .
C67 C 0.2724(9) 0.4747(7) 0.3887(5) 0.044(3) Uani 1 1 d . . . . .
C68 C 0.3327(10) 0.3962(7) 0.3808(6) 0.055(4) Uani 1 1 d . . . . .
H68 H 0.3969 0.3921 0.3547 0.066 Uiso 1 1 calc R . . . .
C69 C 0.2965(12) 0.3240(8) 0.4122(6) 0.065(4) Uani 1 1 d . . . . .
H69 H 0.3368 0.2695 0.4067 0.078 Uiso 1 1 calc R . . . .
C70 C 0.2071(11) 0.3272(9) 0.4500(6) 0.063(4) Uani 1 1 d . . . . .
H70 H 0.1855 0.2757 0.4708 0.076 Uiso 1 1 calc R . . . .
C71 C 0.1478(11) 0.4033(10) 0.4585(6) 0.072(4) Uani 1 1 d . . . . .
H71 H 0.0845 0.4057 0.4855 0.087 Uiso 1 1 calc R . . . .
C72 C 0.1797(10) 0.4791(8) 0.4273(6) 0.049(3) Uiso 1 1 d . . . . .
H72 H 0.1380 0.5329 0.4328 0.059 Uiso 1 1 calc R . . . .
O4A O -0.0553(19) 1.1134(18) 0.1950(12) 0.067(5) Uani 0.4 1 d . U P A 1
C85A C -0.076(3) 1.063(2) 0.2423(18) 0.073(7) Uani 0.4 1 d . U P A 1
H85A H -0.0138 1.0277 0.2509 0.088 Uiso 0.4 1 calc R . P A 1
H85B H -0.1064 1.0977 0.2792 0.088 Uiso 0.4 1 calc R . P A 1
O4B O -0.097(2) 1.1423(15) 0.1753(13) 0.140(8) Uani 0.6 1 d D U P A 2
C88B C -0.196(2) 1.132(2) 0.1665(17) 0.149(7) Uani 0.6 1 d D U P A 2
H88A H -0.1981 1.1220 0.1225 0.179 Uiso 0.6 1 calc R . P A 2
H88B H -0.2427 1.1840 0.1802 0.179 Uiso 0.6 1 calc R . P A 2
C87B C -0.2263(19) 1.054(2) 0.2043(18) 0.151(7) Uani 0.6 1 d D U P A 2
H87A H -0.2810 1.0714 0.2389 0.181 Uiso 0.6 1 calc R . P A 2
H87B H -0.2519 1.0116 0.1787 0.181 Uiso 0.6 1 calc R . P A 2
C86 C -0.140(2) 1.0140(15) 0.2270(11) 0.159(7) Uani 1 1 d D U . . .
H86A H -0.1981 1.0133 0.2610 0.191 Uiso 0.4 1 calc R . P A 1
H86B H -0.1067 0.9536 0.2220 0.191 Uiso 0.4 1 calc R . P A 1
H86C H -0.1353 0.9495 0.2252 0.191 Uiso 0.6 1 calc R . P A 2
H86D H -0.1395 1.0317 0.2698 0.191 Uiso 0.6 1 calc R . P A 2
C85B C -0.0510(17) 1.052(2) 0.1805(17) 0.121(13) Uani 0.6 1 d D U P A 2
H85C H 0.0128 1.0494 0.1978 0.146 Uiso 0.6 1 calc R . P A 2
H85D H -0.0381 1.0218 0.1405 0.146 Uiso 0.6 1 calc R . P A 2
C87A C -0.185(3) 1.047(3) 0.1600(19) 0.089(3) Uani 0.4 1 d . U P A 1
H87C H -0.1877 0.9975 0.1325 0.107 Uiso 0.4 1 calc R . P A 1
H87D H -0.2505 1.0833 0.1672 0.107 Uiso 0.4 1 calc R . P A 1
C88A C -0.096(3) 1.097(3) 0.140(2) 0.089(3) Uani 0.4 1 d . U P A 1
H88C H -0.0441 1.0638 0.1101 0.107 Uiso 0.4 1 calc R . P A 1
H88D H -0.1176 1.1533 0.1204 0.107 Uiso 0.4 1 calc R . P A 1
Li4 Li 0.078(4) 1.160(3) 0.190(2) 0.046(12) Uani 0.4 1 d . U P A 1
Li1B Li -0.020(4) 1.240(3) 0.162(2) 0.083(14) Uani 0.6 1 d . U P A 2
O6 O 0.3985(14) 0.8186(12) 0.5958(8) 0.190(7) Uiso 1 1 d D . . B 2
C93 C 0.2897(15) 0.8438(13) 0.6151(9) 0.132(7) Uiso 1 1 d D . . B 2
H93A H 0.2773 0.9064 0.6260 0.158 Uiso 1 1 calc R . . B 2
H93B H 0.2514 0.8333 0.5818 0.158 Uiso 1 1 calc R . . B 2
C94 C 0.2594(13) 0.7892(11) 0.6684(8) 0.098(5) Uiso 1 1 d D . . B 2
H94A H 0.2573 0.8226 0.7065 0.118 Uiso 1 1 calc R . . B 2
H94B H 0.1904 0.7720 0.6678 0.118 Uiso 1 1 calc R . . B 2
C95 C 0.3208(15) 0.7221(12) 0.6684(9) 0.125(7) Uiso 1 1 d D . . B 2
H95A H 0.2873 0.6703 0.6601 0.150 Uiso 1 1 calc R . . B 2
H95B H 0.3414 0.7141 0.7095 0.150 Uiso 1 1 calc R . . B 2
C96 C 0.4049(14) 0.7286(12) 0.6249(9) 0.111(6) Uiso 1 1 d D . . B 2
H96A H 0.4087 0.6837 0.5931 0.133 Uiso 1 1 calc R . . B 2
H96B H 0.4669 0.7188 0.6441 0.133 Uiso 1 1 calc R . . B 2
C80 C 0.165(2) 1.1617(17) 0.0637(13) 0.208(7) Uani 1 1 d D U . . .
H80A H 0.1898 1.1065 0.0829 0.249 Uiso 1 1 calc R . . . .
H80B H 0.1297 1.1496 0.0294 0.249 Uiso 1 1 calc R . . . .
C77 C 0.077(2) 1.2844(18) 0.0648(13) 0.224(7) Uani 1 1 d D U . . .
H77A H 0.0565 1.3419 0.0845 0.269 Uiso 1 1 calc R . . . .
H77B H 0.0216 1.2668 0.0449 0.269 Uiso 1 1 calc R . . . .
C78 C 0.191(2) 1.284(2) 0.0137(14) 0.209(7) Uani 1 1 d D U . . .
H78A H 0.1856 1.2658 -0.0282 0.250 Uiso 1 1 calc R . . . .
H78B H 0.2216 1.3400 0.0122 0.250 Uiso 1 1 calc R . . . .
C79 C 0.240(2) 1.218(2) 0.0474(15) 0.216(7) Uani 1 1 d D U . . .
H79A H 0.3006 1.1880 0.0216 0.259 Uiso 1 1 calc R . . . .
H79B H 0.2603 1.2418 0.0842 0.259 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Lu1 Pd1 2.9672(12) . ?
Lu1 Cl1 2.597(3) . ?
Lu1 P1 3.123(3) . ?
Lu1 P2 3.105(3) . ?
Lu1 P3 3.126(3) . ?
Lu1 O1 2.455(7) . ?
Lu1 N1 2.306(8) . ?
Lu1 N2 2.248(8) . ?
Lu1 N3 2.250(9) . ?
Pd1 P1 2.367(3) . ?
Pd1 P2 2.363(3) . ?
Pd1 P3 2.399(3) . ?
Pd1 P4 2.367(3) . ?
Cl1 Li4 2.31(5) . ?
P1 N1 1.680(8) . ?
P1 C7 1.861(12) . ?
P1 C13 1.872(10) . ?
P2 N2 1.681(8) . ?
P2 C25 1.829(10) . ?
P2 C31 1.863(12) . ?
P3 N3 1.678(8) . ?
P3 C43 1.845(9) . ?
P3 C49 1.868(12) . ?
P4 N4 1.690(9) . ?
P4 C55 1.833(12) . ?
P4 C61 1.808(12) . ?
O1 C76 1.414(13) . ?
O1 C73 1.456(12) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.496(15) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C74 1.461(16) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.539(14) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
O2 Li4 2.05(5) . ?
O2 Li1B 1.93(5) . ?
O2 C80 1.405(17) . ?
O2 C77 1.398(17) . ?
O3 C84B 1.43(2) . ?
O3 C81B 1.52(2) . ?
O3 C81A 1.345(18) . ?
O3 C84A 1.397(19) . ?
O3 Li4 1.87(5) . ?
O3 Li1B 2.01(5) . ?
C84B H84A 0.9900 . ?
C84B H84B 0.9900 . ?
C84B C83B 1.48(2) . ?
C83B H83A 0.9900 . ?
C83B H83B 0.9900 . ?
C83B C82B 1.28(2) . ?
C82B H82A 0.9900 . ?
C82B H82B 0.9900 . ?
C82B C81B 1.36(2) . ?
C81B H81A 0.9900 . ?
C81B H81B 0.9900 . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C82A 1.37(3) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C84A C83A 1.76(4) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C83A C82A 1.425(18) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
O5B C89B 1.46(2) . ?
O5B C92B 1.51(2) . ?
O5B Li1B 2.12(6) . ?
C89B H89A 0.9900 . ?
C89B H89B 0.9900 . ?
C89B C90B 1.49(2) . ?
C90B H90A 0.9900 . ?
C90B H90B 0.9900 . ?
C90B C91B 1.278(19) . ?
C91B H91A 0.9900 . ?
C91B H91B 0.9900 . ?
C91B C92B 1.36(2) . ?
C92B H92A 0.9900 . ?
C92B H92B 0.9900 . ?
N1 C1 1.433(13) . ?
N2 C19 1.414(11) . ?
N3 C37 1.419(14) . ?
N4 H4 0.8800 . ?
N4 C67 1.437(12) . ?
C1 C6 1.399(16) . ?
C1 C2 1.409(16) . ?
C6 H6 0.9500 . ?
C6 C5 1.363(16) . ?
C5 H5 0.9500 . ?
C5 C4 1.402(18) . ?
C4 H4A 0.9500 . ?
C4 C3 1.376(18) . ?
C3 H3 0.9500 . ?
C3 C2 1.368(17) . ?
C2 H2 0.9500 . ?
C7 C8 1.378(15) . ?
C7 C12 1.392(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.350(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.430(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.347(14) . ?
C13 C18 1.428(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(15) . ?
C19 C24 1.393(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.359(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.407(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(15) . ?
C25 C30 1.403(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.358(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.412(14) . ?
C31 C36 1.369(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.341(16) . ?
C33 H33 0.9500 . ?
C33 C34 1.361(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.356(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(16) . ?
C37 C42 1.393(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.351(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.355(15) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(18) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.429(16) . ?
C43 C48 1.369(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.422(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.33(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.364(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.370(16) . ?
C49 C54 1.385(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.405(18) . ?
C51 H51 0.9500 . ?
C51 C52 1.363(18) . ?
C52 H52 0.9500 . ?
C52 C53 1.41(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.38(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(18) . ?
C55 C60 1.372(19) . ?
C56 H56 0.9500 . ?
C56 C57 1.407(19) . ?
C57 H57 0.9500 . ?
C57 C58 1.38(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.30(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.41(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.357(14) . ?
C61 C66 1.394(15) . ?
C62 H62 0.9500 . ?
C62 C63 1.438(18) . ?
C63 H63 0.9500 . ?
C63 C64 1.367(17) . ?
C64 H64 0.9500 . ?
C64 C65 1.346(17) . ?
C65 H65 0.9500 . ?
C65 C66 1.365(18) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(15) . ?
C67 C72 1.381(15) . ?
C68 H68 0.9500 . ?
C68 C69 1.379(15) . ?
C69 H69 0.9500 . ?
C69 C70 1.339(17) . ?
C70 H70 0.9500 . ?
C70 C71 1.347(18) . ?
C71 H71 0.9500 . ?
C71 C72 1.405(16) . ?
C72 H72 0.9500 . ?
O4A C85A 1.29(4) . ?
O4A C88A 1.45(5) . ?
O4A Li4 1.97(5) . ?
C85A H85A 0.9900 . ?
C85A H85B 0.9900 . ?
C85A C86 1.29(4) . ?
O4B C88B 1.41(2) . ?
O4B C85B 1.47(2) . ?
O4B Li1B 1.90(5) . ?
C88B H88A 0.9900 . ?
C88B H88B 0.9900 . ?
C88B C87B 1.49(2) . ?
C87B H87A 0.9900 . ?
C87B H87B 0.9900 . ?
C87B C86 1.42(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 H86C 0.9900 . ?
C86 H86D 0.9900 . ?
C86 C85B 1.58(2) . ?
C86 C87A 1.73(5) . ?
C85B H85C 0.9900 . ?
C85B H85D 0.9900 . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C87A C88A 1.49(5) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
O6 C93 1.47(2) . ?
O6 C96 1.510(18) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.452(18) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.255(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.363(18) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C79 1.39(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.74(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.42(2) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?

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
Pd1 Lu1 P1 45.65(6) . . ?
Pd1 Lu1 P2 45.72(5) . . ?
Pd1 Lu1 P3 46.29(6) . . ?
Cl1 Lu1 Pd1 160.62(8) . . ?
Cl1 Lu1 P1 137.56(9) . . ?
Cl1 Lu1 P2 141.36(9) . . ?
Cl1 Lu1 P3 114.39(10) . . ?
P1 Lu1 P3 74.39(8) . . ?
P2 Lu1 P1 80.72(7) . . ?
P2 Lu1 P3 75.14(7) . . ?
O1 Lu1 Pd1 118.11(19) . . ?
O1 Lu1 Cl1 80.8(2) . . ?
O1 Lu1 P1 89.02(19) . . ?
O1 Lu1 P2 98.28(19) . . ?
O1 Lu1 P3 162.85(19) . . ?
N1 Lu1 Pd1 75.1(2) . . ?
N1 Lu1 Cl1 105.8(2) . . ?
N1 Lu1 P1 31.8(2) . . ?
N1 Lu1 P2 112.2(2) . . ?
N1 Lu1 P3 87.2(2) . . ?
N1 Lu1 O1 80.6(3) . . ?
N2 Lu1 Pd1 77.49(19) . . ?
N2 Lu1 Cl1 111.7(2) . . ?
N2 Lu1 P1 107.4(2) . . ?
N2 Lu1 P2 31.77(19) . . ?
N2 Lu1 P3 98.8(2) . . ?
N2 Lu1 O1 81.8(3) . . ?
N2 Lu1 N1 135.1(3) . . ?
N2 Lu1 N3 98.0(3) . . ?
N3 Lu1 Pd1 75.4(2) . . ?
N3 Lu1 Cl1 86.2(2) . . ?
N3 Lu1 P1 104.5(2) . . ?
N3 Lu1 P2 88.4(2) . . ?
N3 Lu1 P3 31.3(2) . . ?
N3 Lu1 O1 165.8(3) . . ?
N3 Lu1 N1 108.5(3) . . ?
P1 Pd1 Lu1 70.65(7) . . ?
P1 Pd1 P3 104.86(11) . . ?
P2 Pd1 Lu1 70.22(7) . . ?
P2 Pd1 P1 117.03(10) . . ?
P2 Pd1 P3 105.86(10) . . ?
P2 Pd1 P4 113.96(10) . . ?
P3 Pd1 Lu1 70.35(7) . . ?
P4 Pd1 Lu1 175.21(8) . . ?
P4 Pd1 P1 104.88(11) . . ?
P4 Pd1 P3 109.83(11) . . ?
Li4 Cl1 Lu1 167.7(12) . . ?
Pd1 P1 Lu1 63.70(6) . . ?
N1 P1 Lu1 46.2(3) . . ?
N1 P1 Pd1 105.9(3) . . ?
N1 P1 C7 109.2(5) . . ?
N1 P1 C13 108.0(4) . . ?
C7 P1 Lu1 113.0(3) . . ?
C7 P1 Pd1 118.0(3) . . ?
C7 P1 C13 100.0(5) . . ?
C13 P1 Lu1 143.0(4) . . ?
C13 P1 Pd1 115.3(3) . . ?
Pd1 P2 Lu1 64.05(7) . . ?
N2 P2 Lu1 44.8(3) . . ?
N2 P2 Pd1 108.8(3) . . ?
N2 P2 C25 107.7(5) . . ?
N2 P2 C31 108.4(4) . . ?
C25 P2 Lu1 128.7(4) . . ?
C25 P2 Pd1 116.2(3) . . ?
C25 P2 C31 100.9(5) . . ?
C31 P2 Lu1 126.7(4) . . ?
C31 P2 Pd1 114.3(3) . . ?
Pd1 P3 Lu1 63.37(7) . . ?
N3 P3 Lu1 44.2(3) . . ?
N3 P3 Pd1 103.8(3) . . ?
N3 P3 C43 107.7(5) . . ?
N3 P3 C49 105.8(5) . . ?
C43 P3 Lu1 111.3(4) . . ?
C43 P3 Pd1 118.4(4) . . ?
C43 P3 C49 100.0(5) . . ?
C49 P3 Lu1 141.5(4) . . ?
C49 P3 Pd1 120.3(4) . . ?
N4 P4 Pd1 107.4(3) . . ?
N4 P4 C55 102.9(5) . . ?
N4 P4 C61 104.0(5) . . ?
C55 P4 Pd1 122.2(4) . . ?
C61 P4 Pd1 117.1(3) . . ?
C61 P4 C55 101.2(6) . . ?
C76 O1 Lu1 123.0(7) . . ?
C76 O1 C73 103.3(8) . . ?
C73 O1 Lu1 132.9(6) . . ?
O1 C76 H76A 111.0 . . ?
O1 C76 H76B 111.0 . . ?
O1 C76 C75 103.7(10) . . ?
H76A C76 H76B 109.0 . . ?
C75 C76 H76A 111.0 . . ?
C75 C76 H76B 111.0 . . ?
C76 C75 H75A 110.6 . . ?
C76 C75 H75B 110.6 . . ?
H75A C75 H75B 108.7 . . ?
C74 C75 C76 105.7(10) . . ?
C74 C75 H75A 110.6 . . ?
C74 C75 H75B 110.6 . . ?
C75 C74 H74A 110.9 . . ?
C75 C74 H74B 110.9 . . ?
C75 C74 C73 104.3(9) . . ?
H74A C74 H74B 108.9 . . ?
C73 C74 H74A 110.9 . . ?
C73 C74 H74B 110.9 . . ?
O1 C73 C74 103.3(9) . . ?
O1 C73 H73A 111.1 . . ?
O1 C73 H73B 111.1 . . ?
C74 C73 H73A 111.1 . . ?
C74 C73 H73B 111.1 . . ?
H73A C73 H73B 109.1 . . ?
C80 O2 Li4 109(2) . . ?
C80 O2 Li1B 143(2) . . ?
C77 O2 Li4 148(2) . . ?
C77 O2 Li1B 92(2) . . ?
C77 O2 C80 98.3(18) . . ?
C84B O3 C81B 98.9(16) . . ?
C84B O3 Li1B 102(2) . . ?
C81B O3 Li1B 142(2) . . ?
C81A O3 C84A 101(2) . . ?
C81A O3 Li4 104(2) . . ?
C84A O3 Li4 152(2) . . ?
O3 C84B H84A 110.6 . . ?
O3 C84B H84B 110.6 . . ?
O3 C84B C83B 105.6(18) . . ?
H84A C84B H84B 108.7 . . ?
C83B C84B H84A 110.6 . . ?
C83B C84B H84B 110.6 . . ?
C84B C83B H83A 110.5 . . ?
C84B C83B H83B 110.5 . . ?
H83A C83B H83B 108.7 . . ?
C82B C83B C84B 106(2) . . ?
C82B C83B H83A 110.5 . . ?
C82B C83B H83B 110.5 . . ?
C83B C82B H82A 109.6 . . ?
C83B C82B H82B 109.6 . . ?
C83B C82B C81B 110(2) . . ?
H82A C82B H82B 108.1 . . ?
C81B C82B H82A 109.6 . . ?
C81B C82B H82B 109.6 . . ?
O3 C81B H81A 109.8 . . ?
O3 C81B H81B 109.8 . . ?
C82B C81B O3 109.2(17) . . ?
C82B C81B H81A 109.8 . . ?
C82B C81B H81B 109.8 . . ?
H81A C81B H81B 108.3 . . ?
O3 C81A H81C 113.1 . . ?
O3 C81A H81D 113.1 . . ?
O3 C81A C82A 93(3) . . ?
H81C C81A H81D 110.5 . . ?
C82A C81A H81C 113.1 . . ?
C82A C81A H81D 113.1 . . ?
O3 C84A H84C 112.5 . . ?
O3 C84A H84D 112.5 . . ?
O3 C84A C83A 96(2) . . ?
H84C C84A H84D 110.0 . . ?
C83A C84A H84C 112.5 . . ?
C83A C84A H84D 112.5 . . ?
C84A C83A H83C 113.3 . . ?
C84A C83A H83D 113.3 . . ?
H83C C83A H83D 110.6 . . ?
C82A C83A C84A 92(2) . . ?
C82A C83A H83C 113.3 . . ?
C82A C83A H83D 113.3 . . ?
C81A C82A C83A 102(3) . . ?
C81A C82A H82C 111.3 . . ?
C81A C82A H82D 111.3 . . ?
C83A C82A H82C 111.3 . . ?
C83A C82A H82D 111.3 . . ?
H82C C82A H82D 109.2 . . ?
C89B O5B C92B 96.9(16) . . ?
C89B O5B Li1B 142(3) . . ?
C92B O5B Li1B 121(3) . . ?
O5B C89B H89A 111.5 . . ?
O5B C89B H89B 111.5 . . ?
O5B C89B C90B 101.3(18) . . ?
H89A C89B H89B 109.3 . . ?
C90B C89B H89A 111.5 . . ?
C90B C89B H89B 111.5 . . ?
C89B C90B H90A 110.8 . . ?
C89B C90B H90B 110.8 . . ?
H90A C90B H90B 108.9 . . ?
C91B C90B C89B 104.8(19) . . ?
C91B C90B H90A 110.8 . . ?
C91B C90B H90B 110.8 . . ?
C90B C91B H91A 109.8 . . ?
C90B C91B H91B 109.9 . . ?
C90B C91B C92B 109(2) . . ?
H91A C91B H91B 108.3 . . ?
C92B C91B H91A 109.8 . . ?
C92B C91B H91B 109.9 . . ?
O5B C92B H92A 109.9 . . ?
O5B C92B H92B 109.9 . . ?
C91B C92B O5B 108.8(17) . . ?
C91B C92B H92A 109.9 . . ?
C91B C92B H92B 109.9 . . ?
H92A C92B H92B 108.3 . . ?
P1 N1 Lu1 102.0(4) . . ?
C1 N1 Lu1 133.6(6) . . ?
C1 N1 P1 123.5(7) . . ?
P2 N2 Lu1 103.5(3) . . ?
C19 N2 Lu1 130.4(7) . . ?
C19 N2 P2 126.1(7) . . ?
P3 N3 Lu1 104.5(4) . . ?
C37 N3 Lu1 134.1(6) . . ?
C37 N3 P3 121.4(7) . . ?
P4 N4 H4 111.7 . . ?
C67 N4 P4 136.5(8) . . ?
C67 N4 H4 111.7 . . ?
C6 C1 N1 126.3(10) . . ?
C6 C1 C2 116.9(11) . . ?
C2 C1 N1 116.8(10) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 122.0(13) . . ?
C5 C6 H6 119.0 . . ?
C6 C5 H5 119.4 . . ?
C6 C5 C4 121.1(13) . . ?
C4 C5 H5 119.4 . . ?
C5 C4 H4A 121.9 . . ?
C3 C4 C5 116.2(12) . . ?
C3 C4 H4A 121.9 . . ?
C4 C3 H3 118.1 . . ?
C2 C3 C4 123.8(13) . . ?
C2 C3 H3 118.1 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(12) . . ?
C3 C2 H2 120.2 . . ?
C8 C7 P1 120.8(8) . . ?
C8 C7 C12 118.5(11) . . ?
C12 C7 P1 120.7(9) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.5(12) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(13) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(12) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(13) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C11 118.3(12) . . ?
C7 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 P1 125.8(9) . . ?
C14 C13 C18 117.1(9) . . ?
C18 C13 P1 116.9(8) . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.5(11) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(11) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(10) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.1(11) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(10) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 N2 124.6(10) . . ?
C24 C19 N2 118.3(9) . . ?
C24 C19 C20 117.0(9) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(11) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.6(12) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.3(10) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(12) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 121.3(11) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 P2 120.3(8) . . ?
C26 C25 C30 115.9(10) . . ?
C30 C25 P2 123.7(8) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.9(11) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(12) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.9(12) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(12) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.6(11) . . ?
C29 C30 H30 119.2 . . ?
C32 C31 P2 126.5(9) . . ?
C36 C31 P2 117.3(9) . . ?
C36 C31 C32 116.2(11) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 C31 122.8(12) . . ?
C33 C32 H32 118.6 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.5(12) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.9(13) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 118.9(12) . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 121.7(11) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 N3 125.9(9) . . ?
C38 C37 C42 114.5(11) . . ?
C42 C37 N3 119.6(10) . . ?
C37 C38 H38 118.2 . . ?
C39 C38 C37 123.7(11) . . ?
C39 C38 H38 118.2 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.5(13) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.6(13) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.7(11) . . ?
C42 C41 H41 120.6 . . ?
C37 C42 C41 123.0(11) . . ?
C37 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C44 C43 P3 118.3(8) . . ?
C48 C43 P3 123.9(10) . . ?
C48 C43 C44 117.4(10) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(12) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.1(13) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(12) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.7(14) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 H48 118.9 . . ?
C47 C48 C43 122.3(14) . . ?
C47 C48 H48 118.9 . . ?
C50 C49 P3 125.7(10) . . ?
C50 C49 C54 118.6(12) . . ?
C54 C49 P3 115.7(10) . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.3(13) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 122.8(13) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 H52 122.1 . . ?
C51 C52 C53 115.8(13) . . ?
C53 C52 H52 122.1 . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.2(14) . . ?
C54 C53 H53 118.9 . . ?
C49 C54 H54 119.8 . . ?
C53 C54 C49 120.3(14) . . ?
C53 C54 H54 119.8 . . ?
C56 C55 P4 124.9(12) . . ?
C60 C55 P4 118.5(11) . . ?
C60 C55 C56 116.5(13) . . ?
C55 C56 H56 118.2 . . ?
C55 C56 C57 123.5(16) . . ?
C57 C56 H56 118.2 . . ?
C56 C57 H57 121.9 . . ?
C58 C57 C56 116.1(16) . . ?
C58 C57 H57 121.9 . . ?
C57 C58 H58 118.7 . . ?
C59 C58 C57 122.6(17) . . ?
C59 C58 H58 118.7 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.7(18) . . ?
C60 C59 H59 119.7 . . ?
C55 C60 C59 120.5(16) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C62 C61 P4 123.5(9) . . ?
C62 C61 C66 117.0(12) . . ?
C66 C61 P4 118.6(8) . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C63 120.9(11) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 120.4 . . ?
C64 C63 C62 119.2(12) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.4(13) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 119.2 . . ?
C64 C65 C66 121.5(12) . . ?
C66 C65 H65 119.2 . . ?
C61 C66 H66 119.1 . . ?
C65 C66 C61 121.8(11) . . ?
C65 C66 H66 119.1 . . ?
C68 C67 N4 121.2(9) . . ?
C72 C67 N4 118.8(10) . . ?
C72 C67 C68 120.0(10) . . ?
C67 C68 H68 121.2 . . ?
C69 C68 C67 117.7(11) . . ?
C69 C68 H68 121.2 . . ?
C68 C69 H69 118.5 . . ?
C70 C69 C68 123.1(13) . . ?
C70 C69 H69 118.5 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0(11) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.8(11) . . ?
C72 C71 H71 120.1 . . ?
C67 C72 C71 119.5(12) . . ?
C67 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C85A O4A C88A 119(3) . . ?
C85A O4A Li4 112(3) . . ?
C88A O4A Li4 121(3) . . ?
O4A C85A H85A 110.9 . . ?
O4A C85A H85B 110.9 . . ?
H85A C85A H85B 108.9 . . ?
C86 C85A O4A 104(3) . . ?
C86 C85A H85A 110.9 . . ?
C86 C85A H85B 110.9 . . ?
C88B O4B C85B 103.2(16) . . ?
C88B O4B Li1B 131(3) . . ?
C85B O4B Li1B 124(3) . . ?
O4B C88B H88A 110.6 . . ?
O4B C88B H88B 110.6 . . ?
O4B C88B C87B 105.9(15) . . ?
H88A C88B H88B 108.7 . . ?
C87B C88B H88A 110.6 . . ?
C87B C88B H88B 110.6 . . ?
C88B C87B H87A 110.1 . . ?
C88B C87B H87B 110.1 . . ?
H87A C87B H87B 108.4 . . ?
C86 C87B C88B 108.1(14) . . ?
C86 C87B H87A 110.1 . . ?
C86 C87B H87B 110.1 . . ?
C85A C86 H86A 108.7 . . ?
C85A C86 H86B 108.7 . . ?
C85A C86 C87A 114(2) . . ?
C87B C86 H86C 111.5 . . ?
C87B C86 H86D 111.5 . . ?
C87B C86 C85B 101.2(14) . . ?
H86A C86 H86B 107.6 . . ?
H86C C86 H86D 109.4 . . ?
C85B C86 H86C 111.5 . . ?
C85B C86 H86D 111.5 . . ?
C87A C86 H86A 108.7 . . ?
C87A C86 H86B 108.7 . . ?
O4B C85B C86 99.2(14) . . ?
O4B C85B H85C 111.9 . . ?
O4B C85B H85D 111.9 . . ?
C86 C85B H85C 111.9 . . ?
C86 C85B H85D 111.9 . . ?
H85C C85B H85D 109.6 . . ?
C86 C87A H87C 113.4 . . ?
C86 C87A H87D 113.4 . . ?
H87C C87A H87D 110.7 . . ?
C88A C87A C86 91(3) . . ?
C88A C87A H87C 113.4 . . ?
C88A C87A H87D 113.4 . . ?
O4A C88A C87A 106(3) . . ?
O4A C88A H88C 110.5 . . ?
O4A C88A H88D 110.5 . . ?
C87A C88A H88C 110.5 . . ?
C87A C88A H88D 110.5 . . ?
H88C C88A H88D 108.7 . . ?
O2 Li4 Cl1 116(2) . . ?
O3 Li4 Cl1 122(3) . . ?
O3 Li4 O2 94(2) . . ?
O3 Li4 O4A 103(2) . . ?
O4A Li4 Cl1 111(2) . . ?
O4A Li4 O2 107(3) . . ?
O2 Li1B O3 94(2) . . ?
O2 Li1B O5B 121(3) . . ?
O3 Li1B O5B 118(3) . . ?
O4B Li1B O2 115(3) . . ?
O4B Li1B O3 112(2) . . ?
O4B Li1B O5B 97(2) . . ?
C93 O6 C96 98.9(14) . . ?
O6 C93 H93A 110.7 . . ?
O6 C93 H93B 110.7 . . ?
H93A C93 H93B 108.8 . . ?
C94 C93 O6 105.4(15) . . ?
C94 C93 H93A 110.7 . . ?
C94 C93 H93B 110.7 . . ?
C93 C94 H94A 109.6 . . ?
C93 C94 H94B 109.6 . . ?
H94A C94 H94B 108.1 . . ?
C95 C94 C93 110.3(16) . . ?
C95 C94 H94A 109.6 . . ?
C95 C94 H94B 109.6 . . ?
C94 C95 H95A 109.4 . . ?
C94 C95 H95B 109.4 . . ?
C94 C95 C96 111.0(17) . . ?
H95A C95 H95B 108.0 . . ?
C96 C95 H95A 109.4 . . ?
C96 C95 H95B 109.4 . . ?
O6 C96 H96A 109.9 . . ?
O6 C96 H96B 109.9 . . ?
C95 C96 O6 109.0(15) . . ?
C95 C96 H96A 109.9 . . ?
C95 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
O2 C80 H80A 113.2 . . ?
O2 C80 H80B 113.2 . . ?
H80A C80 H80B 110.6 . . ?
C79 C80 O2 92(2) . . ?
C79 C80 H80A 113.2 . . ?
C79 C80 H80B 113.2 . . ?
O2 C77 H77A 112.0 . . ?
O2 C77 H77B 112.0 . . ?
O2 C77 C78 99(2) . . ?
H77A C77 H77B 109.7 . . ?
C78 C77 H77A 112.0 . . ?
C78 C77 H77B 112.0 . . ?
C77 C78 H78A 113.2 . . ?
C77 C78 H78B 113.2 . . ?
H78A C78 H78B 110.5 . . ?
C79 C78 C77 93(2) . . ?
C79 C78 H78A 113.2 . . ?
C79 C78 H78B 113.2 . . ?
C80 C79 C78 102(3) . . ?
C80 C79 H79A 111.3 . . ?
C80 C79 H79B 111.3 . . ?
C78 C79 H79A 111.3 . . ?
C78 C79 H79B 111.3 . . ?
H79A C79 H79B 109.2 . . ?

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
_geom_torsion_publ_flag
Lu1 P1 N1 C1 -170.7(10) . . . . ?
Lu1 P1 C7 C8 -127.1(8) . . . . ?
Lu1 P1 C7 C12 51.0(9) . . . . ?
Lu1 P1 C13 C14 167.4(8) . . . . ?
Lu1 P1 C13 C18 -7.6(11) . . . . ?
Lu1 P2 N2 C19 177.8(11) . . . . ?
Lu1 P2 C25 C26 -135.3(8) . . . . ?
Lu1 P2 C25 C30 40.7(10) . . . . ?
Lu1 P2 C31 C32 -161.7(7) . . . . ?
Lu1 P2 C31 C36 20.4(9) . . . . ?
Lu1 P3 N3 C37 177.7(10) . . . . ?
Lu1 P3 C43 C44 31.6(10) . . . . ?
Lu1 P3 C43 C48 -141.2(10) . . . . ?
Lu1 P3 C49 C50 -145.7(8) . . . . ?
Lu1 P3 C49 C54 33.9(14) . . . . ?
Lu1 O1 C76 C75 -126.3(9) . . . . ?
Lu1 O1 C73 C74 129.2(8) . . . . ?
Lu1 N1 C1 C6 -152.9(9) . . . . ?
Lu1 N1 C1 C2 29.4(14) . . . . ?
Lu1 N2 C19 C20 156.8(9) . . . . ?
Lu1 N2 C19 C24 -19.0(14) . . . . ?
Lu1 N3 C37 C38 -142.0(10) . . . . ?
Lu1 N3 C37 C42 40.5(16) . . . . ?
Pd1 P1 N1 Lu1 -24.3(4) . . . . ?
Pd1 P1 N1 C1 165.0(7) . . . . ?
Pd1 P1 C7 C8 -55.7(9) . . . . ?
Pd1 P1 C7 C12 122.4(8) . . . . ?
Pd1 P1 C13 C14 88.3(10) . . . . ?
Pd1 P1 C13 C18 -86.8(8) . . . . ?
Pd1 P2 N2 Lu1 0.8(4) . . . . ?
Pd1 P2 N2 C19 178.7(8) . . . . ?
Pd1 P2 C25 C26 -58.6(10) . . . . ?
Pd1 P2 C25 C30 117.4(8) . . . . ?
Pd1 P2 C31 C32 123.5(8) . . . . ?
Pd1 P2 C31 C36 -54.4(8) . . . . ?
Pd1 P3 N3 Lu1 -23.7(4) . . . . ?
Pd1 P3 N3 C37 154.0(7) . . . . ?
Pd1 P3 C43 C44 101.9(9) . . . . ?
Pd1 P3 C43 C48 -70.9(11) . . . . ?
Pd1 P3 C49 C50 130.0(10) . . . . ?
Pd1 P3 C49 C54 -50.4(11) . . . . ?
Pd1 P4 N4 C67 169.1(12) . . . . ?
Pd1 P4 C55 C56 123.3(9) . . . . ?
Pd1 P4 C55 C60 -54.0(11) . . . . ?
Pd1 P4 C61 C62 111.3(9) . . . . ?
Pd1 P4 C61 C66 -57.2(10) . . . . ?
P1 N1 C1 C6 14.5(15) . . . . ?
P1 N1 C1 C2 -163.1(8) . . . . ?
P1 C7 C8 C9 178.1(8) . . . . ?
P1 C7 C12 C11 -178.5(8) . . . . ?
P1 C13 C14 C15 -176.5(9) . . . . ?
P1 C13 C18 C17 178.0(8) . . . . ?
P2 N2 C19 C20 -20.4(16) . . . . ?
P2 N2 C19 C24 163.8(9) . . . . ?
P2 C25 C26 C27 178.5(10) . . . . ?
P2 C25 C30 C29 -175.2(10) . . . . ?
P2 C31 C32 C33 -178.6(9) . . . . ?
P2 C31 C36 C35 178.7(9) . . . . ?
P3 N3 C37 C38 41.1(16) . . . . ?
P3 N3 C37 C42 -136.4(10) . . . . ?
P3 C43 C44 C45 -174.6(9) . . . . ?
P3 C43 C48 C47 174.8(10) . . . . ?
P3 C49 C50 C51 179.5(11) . . . . ?
P3 C49 C54 C53 -179.0(13) . . . . ?
P4 N4 C67 C68 7(2) . . . . ?
P4 N4 C67 C72 -173.1(10) . . . . ?
P4 C55 C56 C57 -178.7(9) . . . . ?
P4 C55 C60 C59 178.4(11) . . . . ?
P4 C61 C62 C63 -168.6(10) . . . . ?
P4 C61 C66 C65 171.1(10) . . . . ?
O1 C76 C75 C74 -31.3(16) . . . . ?
C76 O1 C73 C74 -40.3(11) . . . . ?
C76 C75 C74 C73 6.1(16) . . . . ?
C75 C74 C73 O1 20.2(13) . . . . ?
C73 O1 C76 C75 44.5(13) . . . . ?
O2 C80 C79 C78 -72(3) . . . . ?
O2 C77 C78 C79 1(3) . . . . ?
O3 C84B C83B C82B -33(5) . . . . ?
O3 C81A C82A C83A 72(4) . . . . ?
O3 C84A C83A C82A 1(4) . . . . ?
C84B O3 C81B C82B -12(5) . . . . ?
C84B O3 C81A C82A -97(3) . . . . ?
C84B O3 C84A C83A 72(3) . . . . ?
C84B O3 Li4 Cl1 -115(4) . . . . ?
C84B O3 Li4 O2 120(4) . . . . ?
C84B O3 Li4 O4A 11(5) . . . . ?
C84B C83B C82B C81B 25(6) . . . . ?
C83B C82B C81B O3 -8(6) . . . . ?
C81B O3 C84B C83B 25(4) . . . . ?
C81B O3 C81A C82A 4(3) . . . . ?
C81B O3 C84A C83A -46(3) . . . . ?
C81B O3 Li4 Cl1 42(4) . . . . ?
C81B O3 Li4 O2 -84(3) . . . . ?
C81B O3 Li4 O4A 168(3) . . . . ?
C81A O3 C84B C83B 110(4) . . . . ?
C81A O3 C81B C82B -71(4) . . . . ?
C81A O3 C84A C83A 40(4) . . . . ?
C81A O3 Li4 Cl1 -56(4) . . . . ?
C81A O3 Li4 O2 179(3) . . . . ?
C81A O3 Li4 O4A 70(3) . . . . ?
C84A O3 C84B C83B -34(3) . . . . ?
C84A O3 C81B C82B 31(4) . . . . ?
C84A O3 C81A C82A -70(4) . . . . ?
C84A O3 Li4 Cl1 151(6) . . . . ?
C84A O3 Li4 O2 26(7) . . . . ?
C84A O3 Li4 O4A -83(6) . . . . ?
C84A C83A C82A C81A -41(4) . . . . ?
O5B C89B C90B C91B -44(3) . . . . ?
C89B O5B C92B C91B -22(4) . . . . ?
C89B C90B C91B C92B 30(4) . . . . ?
C90B C91B C92B O5B -5(5) . . . . ?
C92B O5B C89B C90B 37(3) . . . . ?
N1 P1 C7 C8 -176.7(8) . . . . ?
N1 P1 C7 C12 1.4(9) . . . . ?
N1 P1 C13 C14 -153.5(10) . . . . ?
N1 P1 C13 C18 31.4(9) . . . . ?
N1 C1 C6 C5 -177.1(11) . . . . ?
N1 C1 C2 C3 179.7(10) . . . . ?
N2 P2 C25 C26 179.1(9) . . . . ?
N2 P2 C25 C30 -4.9(10) . . . . ?
N2 P2 C31 C32 -114.9(9) . . . . ?
N2 P2 C31 C36 67.1(8) . . . . ?
N2 C19 C20 C21 -178.1(12) . . . . ?
N2 C19 C24 C23 176.6(11) . . . . ?
N3 P3 C43 C44 -15.2(10) . . . . ?
N3 P3 C43 C48 171.9(10) . . . . ?
N3 P3 C49 C50 -113.1(11) . . . . ?
N3 P3 C49 C54 66.5(11) . . . . ?
N3 C37 C38 C39 -179.0(13) . . . . ?
N3 C37 C42 C41 177.4(12) . . . . ?
N4 P4 C55 C56 -116.3(10) . . . . ?
N4 P4 C55 C60 66.4(11) . . . . ?
N4 P4 C61 C62 -6.9(11) . . . . ?
N4 P4 C61 C66 -175.5(9) . . . . ?
N4 C67 C68 C69 -180.0(14) . . . . ?
N4 C67 C72 C71 -179.3(13) . . . . ?
C1 C6 C5 C4 -5.2(19) . . . . ?
C6 C1 C2 C3 1.8(16) . . . . ?
C6 C5 C4 C3 7.0(19) . . . . ?
C5 C4 C3 C2 -5(2) . . . . ?
C4 C3 C2 C1 0.4(19) . . . . ?
C2 C1 C6 C5 0.6(17) . . . . ?
C7 P1 N1 Lu1 103.8(4) . . . . ?
C7 P1 N1 C1 -66.9(9) . . . . ?
C7 P1 C13 C14 -39.4(11) . . . . ?
C7 P1 C13 C18 145.6(8) . . . . ?
C7 C8 C9 C10 3.1(17) . . . . ?
C8 C7 C12 C11 -0.4(15) . . . . ?
C8 C9 C10 C11 -5.9(17) . . . . ?
C9 C10 C11 C12 5.7(19) . . . . ?
C10 C11 C12 C7 -2.6(17) . . . . ?
C12 C7 C8 C9 0.0(16) . . . . ?
C13 P1 N1 Lu1 -148.3(4) . . . . ?
C13 P1 N1 C1 41.0(10) . . . . ?
C13 P1 C7 C8 70.1(9) . . . . ?
C13 P1 C7 C12 -111.8(8) . . . . ?
C13 C14 C15 C16 0.2(19) . . . . ?
C14 C13 C18 C17 2.5(16) . . . . ?
C14 C15 C16 C17 0.2(18) . . . . ?
C15 C16 C17 C18 0.8(17) . . . . ?
C16 C17 C18 C13 -2.1(16) . . . . ?
C18 C13 C14 C15 -1.5(17) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C20 C19 C24 C23 0.6(18) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C23 C24 C19 1(2) . . . . ?
C24 C19 C20 C21 -2.3(18) . . . . ?
C25 P2 N2 Lu1 127.6(4) . . . . ?
C25 P2 N2 C19 -54.6(10) . . . . ?
C25 P2 C31 C32 -1.9(9) . . . . ?
C25 P2 C31 C36 -179.9(8) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C25 C30 C29 1.0(17) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C30 4(2) . . . . ?
C28 C29 C30 C25 -4(2) . . . . ?
C30 C25 C26 C27 2.2(17) . . . . ?
C31 P2 N2 Lu1 -124.0(4) . . . . ?
C31 P2 N2 C19 53.8(10) . . . . ?
C31 P2 C25 C26 65.5(9) . . . . ?
C31 P2 C25 C30 -118.4(9) . . . . ?
C31 C32 C33 C34 1.3(17) . . . . ?
C32 C31 C36 C35 0.6(15) . . . . ?
C32 C33 C34 C35 -1.9(18) . . . . ?
C33 C34 C35 C36 1.8(18) . . . . ?
C34 C35 C36 C31 -1.1(17) . . . . ?
C36 C31 C32 C33 -0.7(15) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
C38 C37 C42 C41 -0.4(19) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C39 C40 C41 C42 -1(2) . . . . ?
C40 C41 C42 C37 2(2) . . . . ?
C42 C37 C38 C39 -1(2) . . . . ?
C43 P3 N3 Lu1 102.6(5) . . . . ?
C43 P3 N3 C37 -79.7(9) . . . . ?
C43 P3 C49 C50 -1.4(12) . . . . ?
C43 P3 C49 C54 178.2(10) . . . . ?
C43 C44 C45 C46 -1.6(18) . . . . ?
C44 C43 C48 C47 1.9(19) . . . . ?
C44 C45 C46 C47 4(2) . . . . ?
C45 C46 C47 C48 -3(2) . . . . ?
C46 C47 C48 C43 0(2) . . . . ?
C48 C43 C44 C45 -1.3(17) . . . . ?
C49 P3 N3 Lu1 -151.2(5) . . . . ?
C49 P3 N3 C37 26.5(10) . . . . ?
C49 P3 C43 C44 -125.5(9) . . . . ?
C49 P3 C43 C48 61.7(11) . . . . ?
C49 C50 C51 C52 0(2) . . . . ?
C50 C49 C54 C53 1(2) . . . . ?
C50 C51 C52 C53 0(2) . . . . ?
C51 C52 C53 C54 1(3) . . . . ?
C52 C53 C54 C49 -1(3) . . . . ?
C54 C49 C50 C51 0(2) . . . . ?
C55 P4 N4 C67 39.0(14) . . . . ?
C55 P4 C61 C62 -113.4(10) . . . . ?
C55 P4 C61 C66 78.0(10) . . . . ?
C55 C56 C57 C58 -0.1(19) . . . . ?
C56 C55 C60 C59 0.8(19) . . . . ?
C56 C57 C58 C59 2(2) . . . . ?
C57 C58 C59 C60 -2(3) . . . . ?
C58 C59 C60 C55 1(2) . . . . ?
C60 C55 C56 C57 -1.3(18) . . . . ?
C61 P4 N4 C67 -66.1(14) . . . . ?
C61 P4 C55 C56 -8.9(10) . . . . ?
C61 P4 C55 C60 173.7(10) . . . . ?
C61 C62 C63 C64 -3(2) . . . . ?
C62 C61 C66 C65 1.7(18) . . . . ?
C62 C63 C64 C65 5(2) . . . . ?
C63 C64 C65 C66 -3(2) . . . . ?
C64 C65 C66 C61 0(2) . . . . ?
C66 C61 C62 C63 0.2(18) . . . . ?
C67 C68 C69 C70 -1(2) . . . . ?
C68 C67 C72 C71 0(2) . . . . ?
C68 C69 C70 C71 0(2) . . . . ?
C69 C70 C71 C72 0(2) . . . . ?
C70 C71 C72 C67 -1(2) . . . . ?
C72 C67 C68 C69 1(2) . . . . ?
O4A C85A C86 C87B -51(4) . . . . ?
O4A C85A C86 C85B 32(2) . . . . ?
O4A C85A C86 C87A -10(4) . . . . ?
C85A O4A C88A C87A 21(5) . . . . ?
C85A C86 C85B O4B -77(3) . . . . ?
C85A C86 C87A C88A 21(4) . . . . ?
O4B C88B C87B C86 -8(4) . . . . ?
C88B O4B C85B C86 -46(3) . . . . ?
C88B C87B C86 C85A 36(5) . . . . ?
C88B C87B C86 C85B -20(4) . . . . ?
C88B C87B C86 C87A -57(3) . . . . ?
C87B C86 C85B O4B 41(3) . . . . ?
C87B C86 C87A C88A 127(4) . . . . ?
C86 C87A C88A O4A -21(4) . . . . ?
C85B O4B C88B C87B 35(4) . . . . ?
C85B C86 C87A C88A -15(3) . . . . ?
C87A C86 C85B O4B 63(2) . . . . ?
C88A O4A C85A C86 -6(5) . . . . ?
Li4 O2 C80 C79 -126(2) . . . . ?
Li4 O2 C77 C78 168(4) . . . . ?
Li4 O3 C84B C83B -176(3) . . . . ?
Li4 O3 C81B C82B -177(3) . . . . ?
Li4 O3 C81A C82A 123(3) . . . . ?
Li4 O3 C84A C83A -166(5) . . . . ?
Li4 O4A C85A C86 -156(3) . . . . ?
Li4 O4A C88A C87A 169(3) . . . . ?
Li1B O2 C80 C79 174(4) . . . . ?
Li1B O2 C77 C78 174(2) . . . . ?
Li1B O3 C84B C83B -122(3) . . . . ?
Li1B O3 C81B C82B 110(4) . . . . ?
Li1B O3 C81A C82A -177(3) . . . . ?
Li1B O3 C84A C83A 172(3) . . . . ?
Li1B O3 Li4 Cl1 177(3) . . . . ?
Li1B O3 Li4 O2 52(2) . . . . ?
Li1B O3 Li4 O4A -57(2) . . . . ?
Li1B O5B C89B C90B -133(4) . . . . ?
Li1B O5B C92B C91B 151(3) . . . . ?
Li1B O4B C88B C87B -161(3) . . . . ?
Li1B O4B C85B C86 148(3) . . . . ?
O6 C93 C94 C95 -22(3) . . . . ?
C93 O6 C96 C95 -18(2) . . . . ?
C93 C94 C95 C96 10(3) . . . . ?
C94 C95 C96 O6 5(3) . . . . ?
C96 O6 C93 C94 22(2) . . . . ?
C80 O2 C77 C78 -41(3) . . . . ?
C77 O2 C80 C79 69(3) . . . . ?
C77 C78 C79 C80 41(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1400337'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H92 N6 P6 Pd2 Y, C16 H32 Li O4'
_chemical_formula_sum            'C124 H124 Li N6 O4 P6 Pd2 Y'
_chemical_formula_weight         2256.75
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.427(6)
_cell_length_b                   14.576(3)
_cell_length_c                   29.040(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.14(3)
_cell_angle_gamma                90
_cell_volume                     11559(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32017
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      1.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_correction_T_min  0.7768
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.063
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            93327
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.768
_diffrn_reflns_theta_min         1.443
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2'
_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_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12407
_reflns_number_total             24548
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & X-SHAPE, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         24548
_refine_ls_number_restraints     357
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0886P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 Li1B-O4B
 2 with sigma of 0.02
 O4A-Li1A
 2 with sigma of 0.02
 Li1B-Li1A
 2 with sigma of 0.02
3. Rigid bond restraints
 C37B, C38B, C39B, C40B, C41B, C42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Uiso/Uaniso restraints and constraints
C80B \\sim C81B \\sim C82B \\sim C83B \\sim C84B: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
C79A \\sim C79B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C80A \\sim C80B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C81A \\sim C81B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C82A \\sim C82B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C83A \\sim C83B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C84A \\sim C84B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C19A \\sim C19B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C20A \\sim C20B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C21A \\sim C21B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C22A \\sim C22B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C23A \\sim C23B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C24A \\sim C24B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C2 \\sim C3 \\sim C4 \\sim C5: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C32 \\sim C33 \\sim C34: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C55A \\sim C55B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C56A \\sim C56B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C57B \\sim C57A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C58B \\sim C58A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C59B \\sim C59A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C60B \\sim C60A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C61A \\sim C61B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C62A \\sim C62B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C63A \\sim C63B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C64A \\sim C64B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C65A \\sim C65B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C66A \\sim C66B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C67A \\sim C67B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C68A \\sim C68B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C69A \\sim C69B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C70A \\sim C70B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C71A \\sim C71B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C72A \\sim C72B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C37B \\sim C37A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C42B \\sim C42A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C41B \\sim C41A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C40B \\sim C40A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C39B \\sim C39A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C38B \\sim C38A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C67B \\sim C68B \\sim C69B \\sim C70B \\sim C71B \\sim C72B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uiso(C221) = Uiso(C121)
Uiso(C122) = Uiso(C222)
Uiso(C224) = Uiso(C123)
Uiso(C223) = Uiso(C124)
Uiso(O4A) = Uiso(O4B)
Uiso(Li1B) = Uiso(Li1A)
5. Others
 Fixed Sof: C19A(0.5) C24A(0.5) H24A(0.5) C23A(0.5) H23A(0.5) C22A(0.5)
 H22A(0.5) C21A(0.5) H21A(0.5) C20A(0.5) H20A(0.5) C37B(0.5) C38B(0.5)
 H38B(0.5) C39B(0.5) H39B(0.5) C40B(0.5) H40B(0.5) C41B(0.5) H41B(0.5)
 C42B(0.5) H42B(0.5) C55A(0.5) C56A(0.5) H56A(0.5) C57B(0.5) H57B(0.5)
 C58B(0.5) H58B(0.5) C59B(0.5) H59B(0.5) C60B(0.5) H60B(0.5) C61A(0.5)
 C62A(0.5) H62A(0.5) C63A(0.5) H63A(0.5) C64A(0.5) H64A(0.5) C65A(0.5)
 H65A(0.5) C66A(0.5) H66A(0.5) C67A(0.5) C68A(0.5) H68A(0.5) C69A(0.5)
 H69A(0.5) C70A(0.5) H70A(0.5) C71A(0.5) H71A(0.5) C72A(0.5) H72A(0.5)
 C79A(0.5) C80A(0.5) H80A(0.5) C81A(0.5) H81A(0.5) C82A(0.5) H82A(0.5)
 C83A(0.5) H83A(0.5) C84A(0.5) H84A(0.5) C19B(0.5) C24B(0.5) H24B(0.5)
 C23B(0.5) H23B(0.5) C22B(0.5) H22B(0.5) C21B(0.5) H21B(0.5) C20B(0.5)
 H20B(0.5) C37A(0.5) C38A(0.5) H38A(0.5) C39A(0.5) H39A(0.5) C40A(0.5)
 H40A(0.5) C41A(0.5) H41A(0.5) C42A(0.5) H42A(0.5) C55B(0.5) C56B(0.5)
 H56B(0.5) C57A(0.5) H57A(0.5) C58A(0.5) H58A(0.5) C59A(0.5) H59A(0.5)
 C60A(0.5) H60A(0.5) C61B(0.5) C62B(0.5) H62B(0.5) C63B(0.5) H63B(0.5)
 C64B(0.5) H64B(0.5) C65B(0.5) H65B(0.5) C66B(0.5) H66B(0.5) C67B(0.5)
 C68B(0.5) H68B(0.5) C69B(0.5) H69B(0.5) C70B(0.5) H70B(0.5) C71B(0.5)
 H71B(0.5) C72B(0.5) H72B(0.5) C79B(0.5) C80B(0.5) H80B(0.5) C81B(0.5)
 H81B(0.5) C82B(0.5) H82B(0.5) C83B(0.5) H83B(0.5) C84B(0.5) H84B(0.5)
 Li1A(0.5) O1A(0.5) C109(0.5) H10A(0.5) H10B(0.5) C110(0.5) H11A(0.5) H11B(0.5)
 C111(0.5) H11C(0.5) H11D(0.5) C112(0.5) H11E(0.5) H11F(0.5) O2A(0.5) C113(0.5)
 H11G(0.5) H11H(0.5) C114(0.5) H11I(0.5) H11J(0.5) C115(0.5) H11K(0.5)
 H11L(0.5) C116(0.5) H11M(0.5) H11N(0.5) O3A(0.5) C117(0.5) H11O(0.5) H11P(0.5)
 C118(0.5) H11Q(0.5) H11R(0.5) C119(0.5) H11S(0.5) H11T(0.5) C120(0.5)
 H12A(0.5) H12B(0.5) O4A(0.5) C123(0.5) H12C(0.5) H12D(0.5) C124(0.5) H12E(0.5)
 H12F(0.5) C122(0.5) H12G(0.5) H12H(0.5) C121(0.5) H12I(0.5) H12J(0.5)
 Li1B(0.5) O1B(0.5) C209(0.5) H20C(0.5) H20D(0.5) C210(0.5) H21C(0.5) H21D(0.5)
 C211(0.5) H21E(0.5) H21F(0.5) C212(0.5) H21G(0.5) H21H(0.5) O2B(0.5) C213(0.5)
 H21I(0.5) H21J(0.5) C214(0.5) H21K(0.5) H21L(0.5) C215(0.5) H21M(0.5)
 H21N(0.5) C216(0.5) H21O(0.5) H21P(0.5) O3B(0.5) C217(0.5) H21Q(0.5) H21R(0.5)
 C218(0.5) H21S(0.5) H21T(0.5) C219(0.5) H21U(0.5) H21V(0.5) C220(0.5)
 H22C(0.5) H22D(0.5) O4B(0.5) C221(0.5) H22E(0.5) H22F(0.5) C222(0.5) H22G(0.5)
 H22H(0.5) C223(0.5) H22I(0.5) H22J(0.5) C224(0.5) H22K(0.5) H22L(0.5)
6.a Riding coordinates:
 N5(H5), N6(H6)
6.b Free rotating group:
 O1A(C109,C110,C111,C112), O2A(C113,C114,C115,C116), O3A(C117,C118,C119,C120),
 O4A(C123,C124,C122,C121,Li1B), O1B(C209,C210,C211,C212), O2B(C213,C214,C215,
 C216), O3B(C217,C218,C219,C220), O4B(C221,C222,C223,C224)
6.c Secondary CH2 refined with riding coordinates:
 C109(H10A,H10B), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F), C113(H11G,
 H11H), C114(H11I,H11J), C115(H11K,H11L), C116(H11M,H11N), C117(H11O,H11P),
 C118(H11Q,H11R), C119(H11S,H11T), C120(H12A,H12B), C123(H12C,H12D), C124(H12E,
 H12F), C122(H12G,H12H), C121(H12I,H12J), C209(H20C,H20D), C210(H21C,H21D),
 C211(H21E,H21F), C212(H21G,H21H), C213(H21I,H21J), C214(H21K,H21L), C215(H21M,
 H21N), C216(H21O,H21P), C217(H21Q,H21R), C218(H21S,H21T), C219(H21U,H21V),
 C220(H22C,H22D), C221(H22E,H22F), C222(H22G,H22H), C223(H22I,H22J), C224(H22K,
 H22L)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5A), C6(H6A), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
  C52(H52), C53(H53), C54(H54), C74(H74), C75(H75), C76(H76), C77(H77),
 C78(H78), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C92(H92), C93(H93),
  C94(H94), C95(H95), C96(H96), C98(H98), C99(H99), C100(H100), C101(H101),
 C102(H102), C104(H104), C105(H105), C106(H106), C107(H107), C108(H108),
 C24A(H24A), C23A(H23A), C22A(H22A), C21A(H21A), C20A(H20A), C38B(H38B),
 C39B(H39B), C40B(H40B), C41B(H41B), C42B(H42B), C56A(H56A), C57B(H57B),
 C58B(H58B), C59B(H59B), C60B(H60B), C62A(H62A), C63A(H63A), C64A(H64A),
 C65A(H65A), C66A(H66A), C68A(H68A), C69A(H69A), C70A(H70A), C71A(H71A),
 C72A(H72A), C80A(H80A), C81A(H81A), C82A(H82A), C83A(H83A), C84A(H84A),
 C24B(H24B), C23B(H23B), C22B(H22B), C21B(H21B), C20B(H20B), C38A(H38A),
 C39A(H39A), C40A(H40A), C41A(H41A), C42A(H42A), C56B(H56B), C57A(H57A),
 C58A(H58A), C59A(H59A), C60A(H60A), C62B(H62B), C63B(H63B), C64B(H64B),
 C65B(H65B), C66B(H66B), C68B(H68B), C69B(H69B), C70B(H70B), C71B(H71B),
 C72B(H72B), C80B(H80B), C81B(H81B), C82B(H82B), C83B(H83B), C84B(H84B)
6.e Fitted hexagon refined as free rotating group:
 C19A(C24A,C23A,C22A,C21A,C20A), C55A(C56A,C57B,C58B,C59B,C60B), C61A(C62A,
 C63A,C64A,C65A,C66A), C67A(C68A,C69A,C70A,C71A,C72A), C79A(C80A,C81A,C82A,C83A,
 C84A), C19B(C24B,C23B,C22B,C21B,C20B), C55B(C56B,C57A,C58A,C59A,C60A),
 C61B(C62B,C63B,C64B,C65B,C66B), C67B(C68B,C69B,C70B,C71B,C72B), C79B(C80B,C81B,
 C82B,C83B,C84B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.13376(2) 0.76232(3) -0.08246(2) 0.04612(13) Uani 1 1 d . . . . .
Pd2 Pd 0.35080(2) 0.72927(4) 0.04145(2) 0.05579(15) Uani 1 1 d . . . . .
Y1 Y 0.24077(2) 0.77996(4) -0.01468(2) 0.04611(16) Uani 1 1 d . . . . .
P1 P 0.14777(6) 0.64977(11) -0.02423(7) 0.0482(4) Uani 1 1 d . . . . .
P2 P 0.16319(6) 0.90816(11) -0.08542(7) 0.0507(4) Uani 1 1 d . . . . .
P3 P 0.33367(6) 0.68207(12) -0.03718(7) 0.0520(4) Uani 1 1 d . . . . .
P4 P 0.32217(7) 0.84751(15) 0.07814(8) 0.0691(6) Uani 1 1 d . . . . .
P5 P 0.06385(7) 0.74222(12) -0.14817(7) 0.0556(4) Uani 1 1 d . . . . .
P6 P 0.41784(7) 0.65792(16) 0.09438(9) 0.0721(6) Uani 1 1 d . . . . .
N1 N 0.20102(19) 0.6664(4) 0.0167(2) 0.0517(13) Uani 1 1 d . . . . .
N2 N 0.22309(19) 0.9121(3) -0.0614(2) 0.0572(15) Uani 1 1 d . . . . .
N3 N 0.27658(18) 0.7067(4) -0.0671(2) 0.0521(13) Uani 1 1 d . . . . .
N4 N 0.26255(19) 0.8616(4) 0.0572(2) 0.0600(16) Uani 1 1 d . . . . .
N5 N 0.0796(2) 0.7529(4) -0.2004(2) 0.0697(17) Uani 1 1 d . . . . .
H5 H 0.1074 0.7230 -0.1962 0.084 Uiso 1 1 d R . . . .
N6 N 0.4115(3) 0.6498(6) 0.1504(3) 0.090(2) Uani 1 1 d . . . . .
H6 H 0.4061 0.7060 0.1589 0.108 Uiso 1 1 d R . . . .
C1 C 0.2172(3) 0.6256(5) 0.0622(3) 0.065(2) Uani 1 1 d . . . . .
C2 C 0.1892(4) 0.6232(8) 0.0946(4) 0.102(3) Uani 1 1 d . U . . .
H2 H 0.1571 0.6481 0.0856 0.123 Uiso 1 1 calc R . . . .
C3 C 0.2079(4) 0.5842(9) 0.1409(4) 0.121(3) Uani 1 1 d . U . . .
H3 H 0.1888 0.5836 0.1631 0.145 Uiso 1 1 calc R . . . .
C4 C 0.2549(4) 0.5467(10) 0.1532(4) 0.126(3) Uani 1 1 d . U . . .
H4 H 0.2674 0.5176 0.1835 0.151 Uiso 1 1 calc R . . . .
C5 C 0.2831(4) 0.5515(9) 0.1218(4) 0.117(3) Uani 1 1 d . U . . .
H5A H 0.3158 0.5292 0.1314 0.140 Uiso 1 1 calc R . . . .
C6 C 0.2649(3) 0.5877(6) 0.0775(3) 0.077(2) Uani 1 1 d . . . . .
H6A H 0.2847 0.5876 0.0559 0.093 Uiso 1 1 calc R . . . .
C7 C 0.0951(2) 0.6635(5) 0.0009(3) 0.0538(16) Uani 1 1 d . . . . .
C8 C 0.0712(3) 0.5928(6) 0.0173(3) 0.072(2) Uani 1 1 d . . . . .
H8 H 0.0832 0.5318 0.0179 0.086 Uiso 1 1 calc R . . . .
C9 C 0.0296(3) 0.6104(8) 0.0330(3) 0.088(3) Uani 1 1 d . . . . .
H9 H 0.0133 0.5617 0.0440 0.105 Uiso 1 1 calc R . . . .
C10 C 0.0127(3) 0.6996(8) 0.0323(4) 0.091(3) Uani 1 1 d . . . . .
H10 H -0.0158 0.7117 0.0422 0.110 Uiso 1 1 calc R . . . .
C11 C 0.0362(3) 0.7697(7) 0.0176(3) 0.082(2) Uani 1 1 d . . . . .
H11 H 0.0251 0.8310 0.0185 0.098 Uiso 1 1 calc R . . . .
C12 C 0.0764(2) 0.7512(5) 0.0014(3) 0.0584(18) Uani 1 1 d . . . . .
H12 H 0.0919 0.8006 -0.0099 0.070 Uiso 1 1 calc R . . . .
C13 C 0.1448(2) 0.5254(4) -0.0379(2) 0.0517(16) Uani 1 1 d . . . . .
C14 C 0.1022(3) 0.4866(5) -0.0665(3) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.0741 0.5239 -0.0786 0.080 Uiso 1 1 calc R . . . .
C15 C 0.1000(4) 0.3938(5) -0.0779(3) 0.077(2) Uani 1 1 d . . . . .
H15 H 0.0702 0.3677 -0.0967 0.092 Uiso 1 1 calc R . . . .
C16 C 0.1408(4) 0.3400(6) -0.0619(4) 0.090(3) Uani 1 1 d . . . . .
H16 H 0.1391 0.2766 -0.0696 0.109 Uiso 1 1 calc R . . . .
C17 C 0.1837(4) 0.3766(6) -0.0352(4) 0.096(3) Uani 1 1 d . . . . .
H17 H 0.2120 0.3392 -0.0250 0.115 Uiso 1 1 calc R . . . .
C18 C 0.1860(3) 0.4707(5) -0.0225(3) 0.074(2) Uani 1 1 d . . . . .
H18 H 0.2158 0.4963 -0.0034 0.089 Uiso 1 1 calc R . . . .
C25 C 0.1517(2) 0.9512(4) -0.1473(3) 0.0549(18) Uani 1 1 d . . . . .
C26 C 0.1200(3) 1.0208(6) -0.1681(4) 0.089(3) Uani 1 1 d . . . . .
H26 H 0.1042 1.0558 -0.1491 0.107 Uiso 1 1 calc R . . . .
C27 C 0.1108(4) 1.0405(8) -0.2178(4) 0.109(4) Uani 1 1 d . . . . .
H27 H 0.0890 1.0886 -0.2320 0.131 Uiso 1 1 calc R . . . .
C28 C 0.1334(4) 0.9897(8) -0.2452(4) 0.094(3) Uani 1 1 d . . . . .
H28 H 0.1264 1.0016 -0.2786 0.113 Uiso 1 1 calc R . . . .
C29 C 0.1659(3) 0.9222(7) -0.2250(4) 0.083(2) Uani 1 1 d . . . . .
H29 H 0.1827 0.8891 -0.2438 0.100 Uiso 1 1 calc R . . . .
C30 C 0.1739(3) 0.9029(5) -0.1776(3) 0.066(2) Uani 1 1 d . . . . .
H30 H 0.1957 0.8542 -0.1642 0.079 Uiso 1 1 calc R . . . .
C31 C 0.1347(3) 0.9937(5) -0.0554(3) 0.0606(19) Uani 1 1 d . . . . .
C32 C 0.1629(3) 1.0400(6) -0.0157(4) 0.094(3) Uani 1 1 d . U . . .
H32 H 0.1973 1.0304 -0.0055 0.113 Uiso 1 1 calc R . . . .
C33 C 0.1416(4) 1.1000(8) 0.0093(4) 0.112(4) Uani 1 1 d . U . . .
H33 H 0.1615 1.1322 0.0361 0.135 Uiso 1 1 calc R . . . .
C34 C 0.0923(4) 1.1132(7) -0.0040(4) 0.101(3) Uani 1 1 d . U . . .
H34 H 0.0782 1.1552 0.0133 0.121 Uiso 1 1 calc R . . . .
C35 C 0.0625(3) 1.0665(6) -0.0425(3) 0.082(3) Uani 1 1 d . . . . .
H35 H 0.0280 1.0746 -0.0514 0.099 Uiso 1 1 calc R . . . .
C36 C 0.0845(3) 1.0068(5) -0.0681(3) 0.064(2) Uani 1 1 d . . . . .
H36 H 0.0645 0.9744 -0.0948 0.077 Uiso 1 1 calc R . . . .
C43 C 0.3433(3) 0.5603(5) -0.0491(3) 0.066(2) Uani 1 1 d . . . . .
C44 C 0.3036(4) 0.5019(5) -0.0585(4) 0.083(3) Uani 1 1 d . . . . .
H44 H 0.2719 0.5247 -0.0602 0.100 Uiso 1 1 calc R . . . .
C45 C 0.3109(5) 0.4069(7) -0.0657(5) 0.125(4) Uani 1 1 d . . . . .
H45 H 0.2839 0.3658 -0.0730 0.150 Uiso 1 1 calc R . . . .
C46 C 0.3584(7) 0.3745(8) -0.0618(6) 0.151(6) Uani 1 1 d . . . . .
H46 H 0.3638 0.3114 -0.0669 0.181 Uiso 1 1 calc R . . . .
C47 C 0.3955(5) 0.4327(8) -0.0510(6) 0.138(5) Uani 1 1 d . . . . .
H47 H 0.4275 0.4095 -0.0478 0.165 Uiso 1 1 calc R . . . .
C48 C 0.3903(3) 0.5253(6) -0.0441(4) 0.091(3) Uani 1 1 d . . . . .
H48 H 0.4180 0.5646 -0.0361 0.109 Uiso 1 1 calc R . . . .
C49 C 0.3792(2) 0.7361(5) -0.0645(3) 0.0571(17) Uani 1 1 d . . . . .
C50 C 0.3882(3) 0.7061(5) -0.1068(3) 0.0639(19) Uani 1 1 d . . . . .
H50 H 0.3711 0.6546 -0.1234 0.077 Uiso 1 1 calc R . . . .
C51 C 0.4223(3) 0.7521(7) -0.1247(3) 0.078(2) Uani 1 1 d . . . . .
H51 H 0.4283 0.7314 -0.1535 0.094 Uiso 1 1 calc R . . . .
C52 C 0.4476(3) 0.8270(8) -0.1012(4) 0.089(3) Uani 1 1 d . . . . .
H52 H 0.4711 0.8571 -0.1135 0.107 Uiso 1 1 calc R . . . .
C53 C 0.4383(3) 0.8577(6) -0.0599(4) 0.079(2) Uani 1 1 d . . . . .
H53 H 0.4550 0.9102 -0.0440 0.094 Uiso 1 1 calc R . . . .
C54 C 0.4046(3) 0.8127(6) -0.0411(3) 0.070(2) Uani 1 1 d . . . . .
H54 H 0.3988 0.8342 -0.0123 0.084 Uiso 1 1 calc R . . . .
C73 C 0.0530(3) 0.7389(5) -0.2490(3) 0.0633(19) Uani 1 1 d . . . . .
C74 C 0.0024(3) 0.7289(5) -0.2635(3) 0.067(2) Uani 1 1 d . . . . .
H74 H -0.0156 0.7298 -0.2404 0.080 Uiso 1 1 calc R . . . .
C75 C -0.0219(4) 0.7177(6) -0.3117(3) 0.085(3) Uani 1 1 d . . . . .
H75 H -0.0566 0.7126 -0.3215 0.102 Uiso 1 1 calc R . . . .
C76 C 0.0039(5) 0.7138(6) -0.3459(3) 0.094(3) Uani 1 1 d . . . . .
H76 H -0.0127 0.7033 -0.3786 0.113 Uiso 1 1 calc R . . . .
C77 C 0.0543(4) 0.7255(6) -0.3313(3) 0.085(3) Uani 1 1 d . . . . .
H77 H 0.0721 0.7265 -0.3546 0.103 Uiso 1 1 calc R . . . .
C78 C 0.0792(3) 0.7360(6) -0.2828(3) 0.077(2) Uani 1 1 d . . . . .
H78 H 0.1138 0.7412 -0.2730 0.093 Uiso 1 1 calc R . . . .
C85 C 0.0182(3) 0.8323(5) -0.1523(3) 0.0583(18) Uani 1 1 d . . . . .
C86 C -0.0049(3) 0.8396(6) -0.1147(4) 0.079(2) Uani 1 1 d . . . . .
H86 H 0.0013 0.7942 -0.0903 0.095 Uiso 1 1 calc R . . . .
C87 C -0.0358(3) 0.9106(7) -0.1131(4) 0.091(3) Uani 1 1 d . . . . .
H87 H -0.0516 0.9136 -0.0883 0.109 Uiso 1 1 calc R . . . .
C88 C -0.0438(3) 0.9769(7) -0.1475(5) 0.094(3) Uani 1 1 d . . . . .
H88 H -0.0658 1.0254 -0.1466 0.113 Uiso 1 1 calc R . . . .
C89 C -0.0210(3) 0.9758(6) -0.1834(4) 0.082(3) Uani 1 1 d . . . . .
H89 H -0.0263 1.0237 -0.2064 0.098 Uiso 1 1 calc R . . . .
C90 C 0.0107(3) 0.9020(5) -0.1855(3) 0.075(2) Uani 1 1 d . . . . .
H90 H 0.0269 0.9005 -0.2101 0.090 Uiso 1 1 calc R . . . .
C91 C 0.4409(4) 0.6073(8) 0.1925(4) 0.101(3) Uani 1 1 d . . . . .
C92 C 0.4213(5) 0.5987(9) 0.2301(4) 0.121(4) Uani 1 1 d . . . . .
H92 H 0.3889 0.6196 0.2271 0.145 Uiso 1 1 calc R . . . .
C93 C 0.4488(7) 0.5589(12) 0.2735(6) 0.154(6) Uani 1 1 d . . . . .
H93 H 0.4351 0.5538 0.2997 0.184 Uiso 1 1 calc R . . . .
C94 C 0.4947(8) 0.5281(15) 0.2778(6) 0.188(8) Uani 1 1 d . . . . .
H94 H 0.5134 0.5031 0.3074 0.226 Uiso 1 1 calc R . . . .
C95 C 0.5144(6) 0.5326(13) 0.2403(6) 0.170(7) Uani 1 1 d . . . . .
H95 H 0.5462 0.5087 0.2433 0.204 Uiso 1 1 calc R . . . .
C96 C 0.4871(4) 0.5730(10) 0.1968(5) 0.138(5) Uani 1 1 d . . . . .
H96 H 0.5007 0.5765 0.1704 0.166 Uiso 1 1 calc R . . . .
C97 C 0.4740(3) 0.7239(6) 0.1004(3) 0.075(2) Uani 1 1 d . . . . .
C98 C 0.4915(3) 0.7356(6) 0.0603(4) 0.086(3) Uani 1 1 d . . . . .
H98 H 0.4763 0.7036 0.0316 0.104 Uiso 1 1 calc R . . . .
C99 C 0.5305(3) 0.7933(7) 0.0620(5) 0.100(3) Uani 1 1 d . . . . .
H99 H 0.5434 0.7977 0.0352 0.120 Uiso 1 1 calc R . . . .
C100 C 0.5511(4) 0.8451(9) 0.1030(6) 0.122(4) Uani 1 1 d . . . . .
H100 H 0.5768 0.8872 0.1037 0.146 Uiso 1 1 calc R . . . .
C101 C 0.5342(4) 0.8347(10) 0.1420(6) 0.129(5) Uani 1 1 d . . . . .
H101 H 0.5484 0.8690 0.1703 0.154 Uiso 1 1 calc R . . . .
C102 C 0.4956(3) 0.7732(8) 0.1405(4) 0.100(3) Uani 1 1 d . . . . .
H102 H 0.4843 0.7659 0.1682 0.120 Uiso 1 1 calc R . . . .
C103 C 0.4342(3) 0.5415(6) 0.0827(4) 0.093(2) Uani 1 1 d . U . . .
C104 C 0.4813(4) 0.5127(7) 0.0834(5) 0.111(3) Uani 1 1 d . U . . .
H104 H 0.5077 0.5553 0.0905 0.133 Uiso 1 1 calc R . . . .
C105 C 0.4894(4) 0.4221(8) 0.0737(5) 0.126(3) Uani 1 1 d . U . . .
H105 H 0.5213 0.4033 0.0732 0.151 Uiso 1 1 calc R . . . .
C106 C 0.4529(5) 0.3599(8) 0.0650(5) 0.131(3) Uani 1 1 d . U . . .
H106 H 0.4592 0.2977 0.0589 0.158 Uiso 1 1 calc R . . . .
C107 C 0.4064(5) 0.3868(8) 0.0649(5) 0.121(3) Uani 1 1 d . U . . .
H107 H 0.3807 0.3429 0.0598 0.145 Uiso 1 1 calc R . . . .
C108 C 0.3973(4) 0.4772(7) 0.0723(4) 0.100(3) Uani 1 1 d . U . . .
H108 H 0.3647 0.4959 0.0703 0.120 Uiso 1 1 calc R . . . .
C19A C 0.2585(7) 0.9840(13) -0.0592(7) 0.054(5) Uani 0.5 1 d . U P A 1
C24A C 0.3081(7) 0.9657(12) -0.0513(9) 0.072(6) Uani 0.5 1 d G U P A 1
H24A H 0.3200 0.9050 -0.0442 0.087 Uiso 0.5 1 calc R . P A 1
C23A C 0.3402(6) 1.0363(15) -0.0538(9) 0.094(7) Uani 0.5 1 d G U P A 1
H23A H 0.3741 1.0238 -0.0484 0.113 Uiso 0.5 1 calc R . P A 1
C22A C 0.3226(8) 1.1251(14) -0.0642(8) 0.098(7) Uani 0.5 1 d G U P A 1
H22A H 0.3446 1.1734 -0.0659 0.118 Uiso 0.5 1 calc R . P A 1
C21A C 0.2730(9) 1.1434(11) -0.0721(7) 0.094(7) Uani 0.5 1 d G U P A 1
H21A H 0.2611 1.2042 -0.0791 0.113 Uiso 0.5 1 calc R . P A 1
C20A C 0.2410(6) 1.0729(15) -0.0696(6) 0.076(6) Uani 0.5 1 d G U P A 1
H20A H 0.2071 1.0854 -0.0749 0.091 Uiso 0.5 1 calc R . P A 1
C37B C 0.2542(11) 0.6788(12) -0.1166(13) 0.046(4) Uani 0.5 1 d . U P B 1
C38B C 0.2091(12) 0.633(3) -0.1284(12) 0.062(4) Uani 0.5 1 d . U P B 1
H38B H 0.1932 0.6185 -0.1046 0.074 Uiso 0.5 1 calc R . P B 1
C39B C 0.1890(11) 0.611(2) -0.1745(10) 0.076(6) Uani 0.5 1 d . U P B 1
H39B H 0.1639 0.5655 -0.1812 0.092 Uiso 0.5 1 calc R . P B 1
C40B C 0.2021(10) 0.648(3) -0.2132(11) 0.086(7) Uani 0.5 1 d . U P B 1
H40B H 0.1829 0.6390 -0.2454 0.103 Uiso 0.5 1 calc R . P B 1
C41B C 0.2428(10) 0.698(2) -0.2028(10) 0.083(6) Uani 0.5 1 d . U P B 1
H41B H 0.2552 0.7189 -0.2281 0.099 Uiso 0.5 1 calc R . P B 1
C42B C 0.2684(9) 0.7197(13) -0.1549(9) 0.059(4) Uani 0.5 1 d . U P B 1
H42B H 0.2949 0.7618 -0.1484 0.070 Uiso 0.5 1 calc R . P B 1
C55A C 0.2313(8) 0.9212(11) 0.0765(7) 0.055(5) Uani 0.5 1 d . U P C 1
C56A C 0.1828(8) 0.8933(10) 0.0674(8) 0.067(6) Uani 0.5 1 d G U P C 1
H56A H 0.1708 0.8445 0.0457 0.080 Uiso 0.5 1 calc R . P C 1
C57B C 0.1520(6) 0.9369(11) 0.0902(11) 0.084(7) Uani 0.5 1 d G U P C 1
H57B H 0.1188 0.9178 0.0840 0.101 Uiso 0.5 1 calc R . P C 1
C58B C 0.1696(7) 1.0083(11) 0.1220(10) 0.102(9) Uani 0.5 1 d G U P C 1
H58B H 0.1485 1.0381 0.1376 0.122 Uiso 0.5 1 calc R . P C 1
C59B C 0.2181(7) 1.0362(10) 0.1311(7) 0.083(7) Uani 0.5 1 d G U P C 1
H59B H 0.2301 1.0850 0.1528 0.100 Uiso 0.5 1 calc R . P C 1
C60B C 0.2489(6) 0.9926(11) 0.1083(6) 0.061(5) Uani 0.5 1 d G U P C 1
H60B H 0.2821 1.0117 0.1145 0.074 Uiso 0.5 1 calc R . P C 1
C61A C 0.3541(7) 0.9457(10) 0.0807(7) 0.062(5) Uani 0.5 1 d . U P D 1
C62A C 0.3308(6) 1.0299(12) 0.0692(6) 0.082(5) Uani 0.5 1 d G U P D 1
H62A H 0.2964 1.0345 0.0643 0.098 Uiso 0.5 1 calc R . P D 1
C63A C 0.3578(8) 1.1073(10) 0.0649(6) 0.112(7) Uani 0.5 1 d G U P D 1
H63A H 0.3419 1.1649 0.0570 0.135 Uiso 0.5 1 calc R . P D 1
C64A C 0.4081(8) 1.1006(13) 0.0721(7) 0.117(8) Uani 0.5 1 d G U P D 1
H64A H 0.4266 1.1535 0.0691 0.140 Uiso 0.5 1 calc R . P D 1
C65A C 0.4314(6) 1.0164(16) 0.0836(8) 0.098(7) Uani 0.5 1 d G U P D 1
H65A H 0.4658 1.0118 0.0885 0.117 Uiso 0.5 1 calc R . P D 1
C66A C 0.4044(7) 0.9390(12) 0.0879(8) 0.073(5) Uani 0.5 1 d G U P D 1
H66A H 0.4203 0.8815 0.0957 0.088 Uiso 0.5 1 calc R . P D 1
C67A C 0.3352(9) 0.8476(13) 0.1396(5) 0.052(5) Uani 0.5 1 d . U P D 1
C68A C 0.3022(7) 0.7986(11) 0.1575(7) 0.070(6) Uani 0.5 1 d G U P D 1
H68A H 0.2730 0.7752 0.1362 0.084 Uiso 0.5 1 calc R . P D 1
C69A C 0.3119(7) 0.7840(12) 0.2065(7) 0.097(7) Uani 0.5 1 d G U P D 1
H69A H 0.2893 0.7505 0.2188 0.116 Uiso 0.5 1 calc R . P D 1
C70A C 0.3546(8) 0.8183(15) 0.2377(5) 0.101(9) Uani 0.5 1 d G U P D 1
H70A H 0.3612 0.8083 0.2712 0.121 Uiso 0.5 1 calc R . P D 1
C71A C 0.3876(7) 0.8673(17) 0.2197(7) 0.099(8) Uani 0.5 1 d G U P D 1
H71A H 0.4168 0.8907 0.2410 0.119 Uiso 0.5 1 calc R . P D 1
C72A C 0.3779(8) 0.8819(17) 0.1707(7) 0.084(7) Uani 0.5 1 d G U P D 1
H72A H 0.4005 0.9154 0.1584 0.100 Uiso 0.5 1 calc R . P D 1
C79A C 0.0242(11) 0.6376(17) -0.1552(11) 0.069(5) Uani 0.5 1 d . U P E 1
C80A C -0.0118(11) 0.6264(18) -0.1316(10) 0.086(6) Uani 0.5 1 d G U P E 1
H80A H -0.0197 0.6757 -0.1136 0.103 Uiso 0.5 1 calc R . P E 1
C81A C -0.0363(9) 0.543(2) -0.1343(8) 0.105(7) Uani 0.5 1 d G U P E 1
H81A H -0.0609 0.5356 -0.1182 0.126 Uiso 0.5 1 calc R . P E 1
C82A C -0.0248(7) 0.4711(17) -0.1606(8) 0.097(7) Uani 0.5 1 d G U P E 1
H82A H -0.0415 0.4142 -0.1624 0.116 Uiso 0.5 1 calc R . P E 1
C83A C 0.0112(7) 0.4823(18) -0.1841(9) 0.098(7) Uani 0.5 1 d G U P E 1
H83A H 0.0191 0.4330 -0.2021 0.117 Uiso 0.5 1 calc R . P E 1
C84A C 0.0357(8) 0.566(2) -0.1814(11) 0.088(6) Uani 0.5 1 d G U P E 1
H84A H 0.0603 0.5731 -0.1976 0.106 Uiso 0.5 1 calc R . P E 1
C19B C 0.2513(7) 0.9854(13) -0.0770(6) 0.050(5) Uani 0.5 1 d . U P A 2
C24B C 0.2999(7) 0.9588(11) -0.0685(8) 0.070(6) Uani 0.5 1 d G U P A 2
H24B H 0.3093 0.8976 -0.0591 0.084 Uiso 0.5 1 calc R . P A 2
C23B C 0.3348(6) 1.0218(15) -0.0736(8) 0.087(7) Uani 0.5 1 d G U P A 2
H23B H 0.3680 1.0036 -0.0677 0.104 Uiso 0.5 1 calc R . P A 2
C22B C 0.3210(7) 1.1115(13) -0.0874(7) 0.079(6) Uani 0.5 1 d G U P A 2
H22B H 0.3449 1.1545 -0.0909 0.095 Uiso 0.5 1 calc R . P A 2
C21B C 0.2724(8) 1.1381(11) -0.0960(6) 0.076(6) Uani 0.5 1 d G U P A 2
H21B H 0.2630 1.1993 -0.1053 0.091 Uiso 0.5 1 calc R . P A 2
C20B C 0.2375(6) 1.0750(14) -0.0908(5) 0.062(5) Uani 0.5 1 d G U P A 2
H20B H 0.2043 1.0932 -0.0967 0.074 Uiso 0.5 1 calc R . P A 2
C37A C 0.2565(10) 0.7096(12) -0.1170(13) 0.044(5) Uani 0.5 1 d . U P B 2
C38A C 0.2189(14) 0.646(3) -0.1376(13) 0.074(6) Uani 0.5 1 d . U P B 2
H38A H 0.2089 0.6034 -0.1175 0.089 Uiso 0.5 1 calc R . P B 2
C39A C 0.1957(11) 0.644(2) -0.1883(11) 0.076(7) Uani 0.5 1 d . U P B 2
H39A H 0.1659 0.6125 -0.2014 0.091 Uiso 0.5 1 calc R . P B 2
C40A C 0.2189(11) 0.691(3) -0.2169(10) 0.091(8) Uani 0.5 1 d . U P B 2
H40A H 0.2078 0.6852 -0.2508 0.110 Uiso 0.5 1 calc R . P B 2
C41A C 0.2573(8) 0.746(2) -0.1966(9) 0.083(7) Uani 0.5 1 d . U P B 2
H41A H 0.2721 0.7783 -0.2174 0.100 Uiso 0.5 1 calc R . P B 2
C42A C 0.2766(9) 0.7591(15) -0.1480(9) 0.065(5) Uani 0.5 1 d . U P B 2
H42A H 0.3029 0.8007 -0.1360 0.077 Uiso 0.5 1 calc R . P B 2
C55B C 0.2322(8) 0.8922(11) 0.0883(6) 0.056(5) Uani 0.5 1 d . U P C 2
C56B C 0.1839(8) 0.8624(11) 0.0758(8) 0.072(6) Uani 0.5 1 d G U P C 2
H56B H 0.1731 0.8177 0.0514 0.086 Uiso 0.5 1 calc R . P C 2
C57A C 0.1513(6) 0.8981(12) 0.0991(11) 0.092(8) Uani 0.5 1 d G U P C 2
H57A H 0.1183 0.8777 0.0905 0.110 Uiso 0.5 1 calc R . P C 2
C58A C 0.1671(7) 0.9636(12) 0.1348(10) 0.108(9) Uani 0.5 1 d G U P C 2
H58A H 0.1448 0.9880 0.1507 0.129 Uiso 0.5 1 calc R . P C 2
C59A C 0.2154(8) 0.9934(11) 0.1474(7) 0.093(8) Uani 0.5 1 d G U P C 2
H59A H 0.2262 1.0382 0.1718 0.112 Uiso 0.5 1 calc R . P C 2
C60A C 0.2480(6) 0.9577(11) 0.1241(6) 0.068(5) Uani 0.5 1 d G U P C 2
H60A H 0.2810 0.9781 0.1327 0.081 Uiso 0.5 1 calc R . P C 2
C61B C 0.3559(7) 0.9613(10) 0.0633(6) 0.065(5) Uani 0.5 1 d . U P D 2
C62B C 0.3303(6) 1.0411(12) 0.0460(5) 0.069(4) Uani 0.5 1 d G U P D 2
H62B H 0.2958 1.0433 0.0407 0.083 Uiso 0.5 1 calc R . P D 2
C63B C 0.3552(7) 1.1177(10) 0.0364(5) 0.099(6) Uani 0.5 1 d G U P D 2
H63B H 0.3377 1.1722 0.0246 0.119 Uiso 0.5 1 calc R . P D 2
C64B C 0.4056(7) 1.1144(12) 0.0441(6) 0.112(8) Uani 0.5 1 d G U P D 2
H64B H 0.4226 1.1668 0.0375 0.135 Uiso 0.5 1 calc R . P D 2
C65B C 0.4312(6) 1.0347(16) 0.0614(7) 0.094(7) Uani 0.5 1 d G U P D 2
H65B H 0.4657 1.0325 0.0666 0.113 Uiso 0.5 1 calc R . P D 2
C66B C 0.4064(7) 0.9581(13) 0.0710(8) 0.068(5) Uani 0.5 1 d G U P D 2
H66B H 0.4239 0.9035 0.0828 0.082 Uiso 0.5 1 calc R . P D 2
C67B C 0.3335(9) 0.8167(14) 0.1487(5) 0.071(6) Uani 0.5 1 d . U P D 2
C68B C 0.3018(7) 0.7562(11) 0.1620(6) 0.069(6) Uani 0.5 1 d G U P D 2
H68B H 0.2750 0.7306 0.1384 0.083 Uiso 0.5 1 calc R . P D 2
C69B C 0.3095(6) 0.7332(11) 0.2100(6) 0.083(6) Uani 0.5 1 d G U P D 2
H69B H 0.2879 0.6919 0.2192 0.099 Uiso 0.5 1 calc R . P D 2
C70B C 0.3488(8) 0.7707(15) 0.2446(5) 0.101(8) Uani 0.5 1 d G U P D 2
H70B H 0.3541 0.7550 0.2774 0.122 Uiso 0.5 1 calc R . P D 2
C71B C 0.3805(8) 0.8312(16) 0.2312(6) 0.100(8) Uani 0.5 1 d G U P D 2
H71B H 0.4073 0.8568 0.2549 0.120 Uiso 0.5 1 calc R . P D 2
C72B C 0.3728(8) 0.8542(16) 0.1832(7) 0.074(6) Uani 0.5 1 d G U P D 2
H72B H 0.3944 0.8955 0.1741 0.089 Uiso 0.5 1 calc R . P D 2
C79B C 0.0311(11) 0.6353(18) -0.1611(12) 0.068(5) Uani 0.5 1 d . U P E 2
C80B C -0.0117(11) 0.6182(16) -0.1482(9) 0.083(6) Uani 0.5 1 d G U P E 2
H80B H -0.0266 0.6659 -0.1350 0.100 Uiso 0.5 1 calc R . P E 2
C81B C -0.0326(8) 0.5313(17) -0.1547(7) 0.087(5) Uani 0.5 1 d G U P E 2
H81B H -0.0618 0.5196 -0.1459 0.105 Uiso 0.5 1 calc R . P E 2
C82B C -0.0108(7) 0.4615(15) -0.1741(8) 0.089(6) Uani 0.5 1 d G U P E 2
H82B H -0.0251 0.4020 -0.1786 0.107 Uiso 0.5 1 calc R . P E 2
C83B C 0.0320(6) 0.4786(19) -0.1870(9) 0.090(5) Uani 0.5 1 d G U P E 2
H83B H 0.0469 0.4309 -0.2002 0.109 Uiso 0.5 1 calc R . P E 2
C84B C 0.0529(8) 0.565(2) -0.1805(12) 0.087(5) Uani 0.5 1 d G U P E 2
H84B H 0.0821 0.5772 -0.1893 0.104 Uiso 0.5 1 calc R . P E 2
Li1A Li 0.7517(14) 0.736(4) 0.2634(10) 0.160(13) Uiso 0.5 1 d D . P F 1
O1A O 0.8124(5) 0.7159(9) 0.2418(6) 0.122(5) Uiso 0.5 1 d . . P F 1
C109 C 0.8565(6) 0.6672(13) 0.2662(5) 0.145(10) Uiso 0.5 1 d G . P F 1
H10A H 0.8523 0.6360 0.2951 0.174 Uiso 0.5 1 calc R . P F 1
H10B H 0.8844 0.7102 0.2762 0.174 Uiso 0.5 1 calc R . P F 1
C110 C 0.8655(7) 0.5968(12) 0.2303(8) 0.156(11) Uiso 0.5 1 d G . P F 1
H11A H 0.8480 0.5386 0.2316 0.187 Uiso 0.5 1 calc R . P F 1
H11B H 0.9009 0.5839 0.2360 0.187 Uiso 0.5 1 calc R . P F 1
C111 C 0.8443(8) 0.6469(15) 0.1824(6) 0.145(10) Uiso 0.5 1 d G . P F 1
H11C H 0.8680 0.6916 0.1760 0.174 Uiso 0.5 1 calc R . P F 1
H11D H 0.8345 0.6033 0.1553 0.174 Uiso 0.5 1 calc R . P F 1
C112 C 0.7997(6) 0.6952(14) 0.1912(5) 0.182(13) Uiso 0.5 1 d G . P F 1
H11E H 0.7923 0.7523 0.1721 0.219 Uiso 0.5 1 calc R . P F 1
H11F H 0.7707 0.6547 0.1822 0.219 Uiso 0.5 1 calc R . P F 1
O2A O 0.7221(5) 0.8390(7) 0.2250(5) 0.111(5) Uiso 0.5 1 d . . P F 1
C113 C 0.7500(4) 0.9231(9) 0.2315(7) 0.135(12) Uiso 0.5 1 d G . P F 1
H11G H 0.7787 0.9166 0.2186 0.161 Uiso 0.5 1 calc R . P F 1
H11H H 0.7619 0.9390 0.2659 0.161 Uiso 0.5 1 calc R . P F 1
C114 C 0.7152(5) 0.9976(7) 0.2040(7) 0.072(4) Uiso 0.5 1 d G . P F 1
H11I H 0.7154 1.0003 0.1700 0.087 Uiso 0.5 1 calc R . P F 1
H11J H 0.7237 1.0587 0.2188 0.087 Uiso 0.5 1 calc R . P F 1
C115 C 0.6656(4) 0.9636(11) 0.2090(9) 0.147(10) Uiso 0.5 1 d G . P F 1
H11K H 0.6609 0.9811 0.2403 0.176 Uiso 0.5 1 calc R . P F 1
H11L H 0.6381 0.9877 0.1829 0.176 Uiso 0.5 1 calc R . P F 1
C116 C 0.6709(5) 0.8593(10) 0.2049(7) 0.135(9) Uiso 0.5 1 d G . P F 1
H11M H 0.6510 0.8270 0.2229 0.162 Uiso 0.5 1 calc R . P F 1
H11N H 0.6599 0.8399 0.1710 0.162 Uiso 0.5 1 calc R . P F 1
O3A O 0.7131(7) 0.6291(12) 0.2448(7) 0.166(8) Uiso 0.5 1 d . . P F 1
C117 C 0.6643(8) 0.6115(15) 0.2481(8) 0.153(11) Uiso 0.5 1 d G . P F 1
H11O H 0.6471 0.6699 0.2500 0.184 Uiso 0.5 1 calc R . P F 1
H11P H 0.6654 0.5747 0.2771 0.184 Uiso 0.5 1 calc R . P F 1
C118 C 0.6378(5) 0.5583(16) 0.2027(9) 0.176(13) Uiso 0.5 1 d G . P F 1
H11Q H 0.6224 0.6003 0.1759 0.211 Uiso 0.5 1 calc R . P F 1
H11R H 0.6125 0.5168 0.2085 0.211 Uiso 0.5 1 calc R . P F 1
C119 C 0.6803(6) 0.5042(11) 0.1926(6) 0.089(5) Uiso 0.5 1 d G . P F 1
H11S H 0.6879 0.4482 0.2126 0.107 Uiso 0.5 1 calc R . P F 1
H11T H 0.6730 0.4870 0.1583 0.107 Uiso 0.5 1 calc R . P F 1
C120 C 0.7221(6) 0.5744(15) 0.2067(8) 0.214(17) Uiso 0.5 1 d G . P F 1
H12A H 0.7541 0.5427 0.2178 0.257 Uiso 0.5 1 calc R . P F 1
H12B H 0.7224 0.6136 0.1789 0.257 Uiso 0.5 1 calc R . P F 1
O4A O 0.7677(7) 0.762(3) 0.3332(8) 0.265(8) Uiso 0.5 1 d D . P F 1
C123 C 0.8122(7) 0.782(3) 0.3701(9) 0.30(2) Uiso 0.5 1 d G . P F 1
H12C H 0.8322 0.8271 0.3587 0.363 Uiso 0.5 1 calc R . P F 1
H12D H 0.8318 0.7250 0.3795 0.363 Uiso 0.5 1 calc R . P F 1
C124 C 0.7966(11) 0.820(3) 0.4129(9) 0.189(10) Uiso 0.5 1 d G . P F 1
H12E H 0.7915 0.8872 0.4102 0.227 Uiso 0.5 1 calc R . P F 1
H12F H 0.8209 0.8055 0.4437 0.227 Uiso 0.5 1 calc R . P F 1
C122 C 0.7481(11) 0.769(3) 0.4078(9) 0.265(17) Uiso 0.5 1 d G . P F 1
H12G H 0.7537 0.7062 0.4214 0.318 Uiso 0.5 1 calc R . P F 1
H12H H 0.7265 0.8028 0.4234 0.318 Uiso 0.5 1 calc R . P F 1
C121 C 0.7266(7) 0.766(2) 0.3531(9) 0.247(15) Uiso 0.5 1 d G . P F 1
H12I H 0.7052 0.7121 0.3433 0.297 Uiso 0.5 1 calc R . P F 1
H12J H 0.7069 0.8223 0.3418 0.297 Uiso 0.5 1 calc R . P F 1
Li1B Li 0.6917(9) 0.754(3) 0.2856(11) 0.160(13) Uiso 0.5 1 d DG . P F 2
O1B O 0.6144(5) 0.7797(13) 0.2943(6) 0.140(6) Uiso 0.5 1 d . . P F 2
C209 C 0.5788(8) 0.7068(11) 0.2882(9) 0.223(17) Uiso 0.5 1 d G . P F 2
H20C H 0.5942 0.6505 0.3046 0.267 Uiso 0.5 1 calc R . P F 2
H20D H 0.5646 0.6929 0.2537 0.267 Uiso 0.5 1 calc R . P F 2
C210 C 0.5389(7) 0.7412(18) 0.3103(10) 0.183(14) Uiso 0.5 1 d G . P F 2
H21C H 0.5472 0.7277 0.3450 0.220 Uiso 0.5 1 calc R . P F 2
H21D H 0.5066 0.7140 0.2941 0.220 Uiso 0.5 1 calc R . P F 2
C211 C 0.5396(8) 0.8450(17) 0.3008(11) 0.236(19) Uiso 0.5 1 d G . P F 2
H21E H 0.5205 0.8604 0.2677 0.283 Uiso 0.5 1 calc R . P F 2
H21F H 0.5266 0.8804 0.3237 0.283 Uiso 0.5 1 calc R . P F 2
C212 C 0.5944(8) 0.8625(11) 0.3087(9) 0.187(14) Uiso 0.5 1 d G . P F 2
H21G H 0.5996 0.9152 0.2891 0.225 Uiso 0.5 1 calc R . P F 2
H21H H 0.6105 0.8762 0.3429 0.225 Uiso 0.5 1 calc R . P F 2
O2B O 0.7022(8) 0.8733(12) 0.2377(7) 0.157(7) Uiso 0.5 1 d . . P F 2
C213 C 0.6572(6) 0.923(2) 0.2190(10) 0.197(16) Uiso 0.5 1 d G . P F 2
H21I H 0.6426 0.9396 0.2452 0.236 Uiso 0.5 1 calc R . P F 2
H21J H 0.6333 0.8860 0.1951 0.236 Uiso 0.5 1 calc R . P F 2
C214 C 0.6705(11) 1.0105(16) 0.1956(12) 0.203(16) Uiso 0.5 1 d G . P F 2
H21K H 0.6805 1.0608 0.2192 0.243 Uiso 0.5 1 calc R . P F 2
H21L H 0.6429 1.0314 0.1687 0.243 Uiso 0.5 1 calc R . P F 2
C215 C 0.7137(12) 0.977(2) 0.1780(11) 0.33(4) Uiso 0.5 1 d G . P F 2
H21M H 0.7022 0.9435 0.1471 0.395 Uiso 0.5 1 calc R . P F 2
H21N H 0.7352 1.0279 0.1744 0.395 Uiso 0.5 1 calc R . P F 2
C216 C 0.7398(7) 0.9118(18) 0.2188(11) 0.155(14) Uiso 0.5 1 d G . P F 2
H21O H 0.7572 0.8626 0.2066 0.185 Uiso 0.5 1 calc R . P F 2
H21P H 0.7640 0.9461 0.2441 0.185 Uiso 0.5 1 calc R . P F 2
O3B O 0.6820(9) 0.6540(14) 0.2315(8) 0.183(9) Uiso 0.5 1 d . . P F 2
C217 C 0.6392(9) 0.6451(16) 0.1910(9) 0.182(13) Uiso 0.5 1 d G . P F 2
H21Q H 0.6404 0.6902 0.1658 0.218 Uiso 0.5 1 calc R . P F 2
H21R H 0.6091 0.6558 0.2009 0.218 Uiso 0.5 1 calc R . P F 2
C218 C 0.6400(10) 0.5470(18) 0.1721(9) 0.178(13) Uiso 0.5 1 d G . P F 2
H21S H 0.6595 0.5429 0.1488 0.214 Uiso 0.5 1 calc R . P F 2
H21T H 0.6064 0.5240 0.1571 0.214 Uiso 0.5 1 calc R . P F 2
C219 C 0.6646(14) 0.4944(13) 0.2186(13) 0.40(5) Uiso 0.5 1 d G . P F 2
H21U H 0.6409 0.4795 0.2368 0.484 Uiso 0.5 1 calc R . P F 2
H21V H 0.6802 0.4372 0.2119 0.484 Uiso 0.5 1 calc R . P F 2
C220 C 0.7028(10) 0.5644(19) 0.2454(9) 0.205(17) Uiso 0.5 1 d G . P F 2
H22C H 0.7098 0.5559 0.2805 0.246 Uiso 0.5 1 calc R . P F 2
H22D H 0.7337 0.5571 0.2364 0.246 Uiso 0.5 1 calc R . P F 2
O4B O 0.7591(9) 0.770(3) 0.3339(11) 0.265(8) Uiso 0.5 1 d D . P F 2
C221 C 0.7937(13) 0.778(3) 0.3237(8) 0.247(15) Uiso 0.5 1 d G . P F 2
H22E H 0.7896 0.8299 0.3008 0.297 Uiso 0.5 1 calc R . P F 2
H22F H 0.7992 0.7221 0.3067 0.297 Uiso 0.5 1 calc R . P F 2
C222 C 0.8369(8) 0.795(3) 0.3629(12) 0.265(17) Uiso 0.5 1 d G . P F 2
H22G H 0.8590 0.8386 0.3531 0.318 Uiso 0.5 1 calc R . P F 2
H22H H 0.8550 0.7369 0.3732 0.318 Uiso 0.5 1 calc R . P F 2
C223 C 0.8190(12) 0.835(3) 0.4039(9) 0.189(10) Uiso 0.5 1 d G . P F 2
H22I H 0.8155 0.9028 0.4011 0.227 Uiso 0.5 1 calc R . P F 2
H22J H 0.8413 0.8194 0.4356 0.227 Uiso 0.5 1 calc R . P F 2
C224 C 0.7690(13) 0.788(4) 0.3956(12) 0.30(2) Uiso 0.5 1 d G . P F 2
H22K H 0.7440 0.8285 0.4028 0.363 Uiso 0.5 1 calc R . P F 2
H22L H 0.7711 0.7297 0.4137 0.363 Uiso 0.5 1 calc R . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Y1 3.1410(13) . ?
Pd1 P1 2.3097(19) . ?
Pd1 P2 2.2950(18) . ?
Pd1 P5 2.360(2) . ?
Pd2 Y1 3.1860(12) . ?
Pd2 P3 2.303(2) . ?
Pd2 P4 2.291(2) . ?
Pd2 P6 2.334(2) . ?
Y1 P1 3.2032(18) . ?
Y1 P2 3.171(2) . ?
Y1 P3 3.2243(19) . ?
Y1 P4 3.181(2) . ?
Y1 N1 2.327(5) . ?
Y1 N2 2.329(6) . ?
Y1 N3 2.314(5) . ?
Y1 N4 2.333(6) . ?
P1 N1 1.662(5) . ?
P1 C7 1.850(7) . ?
P1 C13 1.853(7) . ?
P2 N2 1.652(6) . ?
P2 C25 1.845(8) . ?
P2 C31 1.835(8) . ?
P3 N3 1.653(5) . ?
P3 C43 1.844(8) . ?
P3 C49 1.868(7) . ?
P4 N4 1.646(6) . ?
P4 C61A 1.686(14) . ?
P4 C67A 1.718(15) . ?
P4 C61B 2.022(12) . ?
P4 C67B 2.033(14) . ?
P5 N5 1.704(7) . ?
P5 C85 1.826(7) . ?
P5 C79A 1.87(2) . ?
P5 C79B 1.80(2) . ?
P6 N6 1.689(8) . ?
P6 C97 1.830(9) . ?
P6 C103 1.816(10) . ?
N1 C1 1.405(9) . ?
N2 C19A 1.442(17) . ?
N2 C19B 1.480(17) . ?
N3 C37B 1.46(3) . ?
N3 C37A 1.40(3) . ?
N4 C55A 1.461(17) . ?
N4 C55B 1.480(18) . ?
N5 H5 0.8800 . ?
N5 C73 1.419(9) . ?
N6 H6 0.8806 . ?
N6 C91 1.419(12) . ?
C1 C2 1.393(12) . ?
C1 C6 1.417(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.420(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(16) . ?
C5 H5A 0.9500 . ?
C5 C6 1.355(12) . ?
C6 H6A 0.9500 . ?
C7 C8 1.389(10) . ?
C7 C12 1.386(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.353(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(10) . ?
C13 C18 1.385(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.359(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.418(12) . ?
C18 H18 0.9500 . ?
C25 C26 1.380(10) . ?
C25 C30 1.405(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.422(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.366(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.362(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(11) . ?
C31 C36 1.383(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.359(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.400(11) . ?
C36 H36 0.9500 . ?
C43 C44 1.378(11) . ?
C43 C48 1.398(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.424(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.405(17) . ?
C46 H46 0.9500 . ?
C46 C47 1.323(18) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(10) . ?
C49 C54 1.399(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.394(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.372(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(11) . ?
C54 H54 0.9500 . ?
C73 C74 1.388(10) . ?
C73 C78 1.389(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.387(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.388(14) . ?
C76 H76 0.9500 . ?
C76 C77 1.388(14) . ?
C77 H77 0.9500 . ?
C77 C78 1.398(12) . ?
C78 H78 0.9500 . ?
C85 C86 1.425(11) . ?
C85 C90 1.376(10) . ?
C86 H86 0.9500 . ?
C86 C87 1.367(12) . ?
C87 H87 0.9500 . ?
C87 C88 1.364(14) . ?
C88 H88 0.9500 . ?
C88 C89 1.373(14) . ?
C89 H89 0.9500 . ?
C89 C90 1.416(12) . ?
C90 H90 0.9500 . ?
C91 C92 1.363(15) . ?
C91 C96 1.379(16) . ?
C92 H92 0.9500 . ?
C92 C93 1.409(18) . ?
C93 H93 0.9500 . ?
C93 C94 1.35(2) . ?
C94 H94 0.9500 . ?
C94 C95 1.35(2) . ?
C95 H95 0.9500 . ?
C95 C96 1.416(16) . ?
C96 H96 0.9500 . ?
C97 C98 1.395(13) . ?
C97 C102 1.361(13) . ?
C98 H98 0.9500 . ?
C98 C99 1.383(13) . ?
C99 H99 0.9500 . ?
C99 C100 1.394(16) . ?
C100 H100 0.9500 . ?
C100 C101 1.354(17) . ?
C101 H101 0.9500 . ?
C101 C102 1.410(16) . ?
C102 H102 0.9500 . ?
C103 C104 1.398(12) . ?
C103 C108 1.376(14) . ?
C104 H104 0.9500 . ?
C104 C105 1.384(15) . ?
C105 H105 0.9500 . ?
C105 C106 1.347(16) . ?
C106 H106 0.9500 . ?
C106 C107 1.381(15) . ?
C107 H107 0.9500 . ?
C107 C108 1.372(14) . ?
C108 H108 0.9500 . ?
C19A C24A 1.3900 . ?
C19A C20A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C37B C38B 1.40(3) . ?
C37B C42B 1.41(4) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.34(4) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.39(4) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.32(4) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.42(4) . ?
C42B H42B 0.9500 . ?
C55A C56A 1.3900 . ?
C55A C60B 1.3900 . ?
C56A H56A 0.9500 . ?
C56A C57B 1.3900 . ?
C57B H57B 0.9500 . ?
C57B C58B 1.3900 . ?
C58B H58B 0.9500 . ?
C58B C59B 1.3900 . ?
C59B H59B 0.9500 . ?
C59B C60B 1.3900 . ?
C60B H60B 0.9500 . ?
C61A C62A 1.3900 . ?
C61A C66A 1.3900 . ?
C62A H62A 0.9500 . ?
C62A C63A 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
C64A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C66A 1.3900 . ?
C66A H66A 0.9500 . ?
C67A C68A 1.3900 . ?
C67A C72A 1.3900 . ?
C68A H68A 0.9500 . ?
C68A C69A 1.3900 . ?
C69A H69A 0.9500 . ?
C69A C70A 1.3900 . ?
C70A H70A 0.9500 . ?
C70A C71A 1.3900 . ?
C71A H71A 0.9500 . ?
C71A C72A 1.3900 . ?
C72A H72A 0.9500 . ?
C79A C80A 1.3900 . ?
C79A C84A 1.3900 . ?
C80A H80A 0.9500 . ?
C80A C81A 1.3900 . ?
C81A H81A 0.9500 . ?
C81A C82A 1.3900 . ?
C82A H82A 0.9500 . ?
C82A C83A 1.3900 . ?
C83A H83A 0.9500 . ?
C83A C84A 1.3900 . ?
C84A H84A 0.9500 . ?
C19B C24B 1.3900 . ?
C19B C20B 1.3900 . ?
C24B H24B 0.9500 . ?
C24B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
C21B C20B 1.3900 . ?
C20B H20B 0.9500 . ?
C37A C38A 1.42(4) . ?
C37A C42A 1.39(4) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.43(4) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.38(4) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.35(3) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.38(3) . ?
C42A H42A 0.9500 . ?
C55B C56B 1.3900 . ?
C55B C60A 1.3900 . ?
C56B H56B 0.9500 . ?
C56B C57A 1.3900 . ?
C57A H57A 0.9500 . ?
C57A C58A 1.3900 . ?
C58A H58A 0.9500 . ?
C58A C59A 1.3900 . ?
C59A H59A 0.9500 . ?
C59A C60A 1.3900 . ?
C60A H60A 0.9500 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C62B H62B 0.9500 . ?
C62B C63B 1.3900 . ?
C63B H63B 0.9500 . ?
C63B C64B 1.3900 . ?
C64B H64B 0.9500 . ?
C64B C65B 1.3900 . ?
C65B H65B 0.9500 . ?
C65B C66B 1.3900 . ?
C66B H66B 0.9500 . ?
C67B C68B 1.3900 . ?
C67B C72B 1.3900 . ?
C68B H68B 0.9500 . ?
C68B C69B 1.3900 . ?
C69B H69B 0.9500 . ?
C69B C70B 1.3900 . ?
C70B H70B 0.9500 . ?
C70B C71B 1.3900 . ?
C71B H71B 0.9500 . ?
C71B C72B 1.3900 . ?
C72B H72B 0.9500 . ?
C79B C80B 1.3900 . ?
C79B C84B 1.3900 . ?
C80B H80B 0.9500 . ?
C80B C81B 1.3900 . ?
C81B H81B 0.9500 . ?
C81B C82B 1.3900 . ?
C82B H82B 0.9500 . ?
C82B C83B 1.3900 . ?
C83B H83B 0.9500 . ?
C83B C84B 1.3900 . ?
C84B H84B 0.9500 . ?
Li1A O1A 2.02(4) . ?
Li1A O2A 1.91(5) . ?
Li1A O3A 1.90(5) . ?
Li1A O4A 1.986(19) . ?
O1A C109 1.4420 . ?
O1A C112 1.4441 . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C109 C110 1.5350 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.5390 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.5330 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
O2A C113 1.4439 . ?
O2A C116 1.4413 . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.5351 . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 C115 1.5381 . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C115 C116 1.5349 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
O3A C117 1.4410 . ?
O3A C120 1.4436 . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C117 C118 1.5358 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C118 C119 1.5373 . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C119 C120 1.5354 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
O4A C123 1.4415 . ?
O4A C121 1.4427 . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C123 C124 1.5360 . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C124 C122 1.5374 . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C122 C121 1.5348 . ?
C121 H12I 0.9900 . ?
C121 H12J 0.9900 . ?
Li1B O1B 2.31(4) . ?
Li1B O2B 2.30(5) . ?
Li1B O3B 2.11(4) . ?
Li1B O4B 2.048(19) . ?
O1B C209 1.4447 . ?
O1B C212 1.4445 . ?
C209 H20C 0.9900 . ?
C209 H20D 0.9900 . ?
C209 C210 1.5345 . ?
C210 H21C 0.9900 . ?
C210 H21D 0.9900 . ?
C210 C211 1.5392 . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C211 C212 1.5336 . ?
C212 H21G 0.9900 . ?
C212 H21H 0.9900 . ?
O2B C213 1.4415 . ?
O2B C216 1.4452 . ?
C213 H21I 0.9900 . ?
C213 H21J 0.9900 . ?
C213 C214 1.5360 . ?
C214 H21K 0.9900 . ?
C214 H21L 0.9900 . ?
C214 C215 1.5373 . ?
C215 H21M 0.9900 . ?
C215 H21N 0.9900 . ?
C215 C216 1.5365 . ?
C216 H21O 0.9900 . ?
C216 H21P 0.9900 . ?
O3B C217 1.4438 . ?
O3B C220 1.4442 . ?
C217 H21Q 0.9900 . ?
C217 H21R 0.9900 . ?
C217 C218 1.5340 . ?
C218 H21S 0.9900 . ?
C218 H21T 0.9900 . ?
C218 C219 1.5394 . ?
C219 H21U 0.9900 . ?
C219 H21V 0.9900 . ?
C219 C220 1.5351 . ?
C220 H22C 0.9900 . ?
C220 H22D 0.9900 . ?
O4B C221 1.1123 . ?
O4B C224 1.7533 . ?
C221 H22E 0.9900 . ?
C221 H22F 0.9900 . ?
C221 C222 1.4453 . ?
C222 H22G 0.9900 . ?
C222 H22H 0.9900 . ?
C222 C223 1.5356 . ?
C223 H22I 0.9900 . ?
C223 H22J 0.9900 . ?
C223 C224 1.5395 . ?
C224 H22K 0.9900 . ?
C224 H22L 0.9900 . ?

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
P1 Pd1 Y1 70.09(5) . . ?
P1 Pd1 P5 116.04(6) . . ?
P2 Pd1 Y1 69.39(5) . . ?
P2 Pd1 P1 134.02(7) . . ?
P2 Pd1 P5 108.57(7) . . ?
P5 Pd1 Y1 165.50(6) . . ?
P3 Pd2 Y1 69.83(5) . . ?
P3 Pd2 P6 115.38(8) . . ?
P4 Pd2 Y1 68.80(5) . . ?
P4 Pd2 P3 132.93(8) . . ?
P4 Pd2 P6 111.07(9) . . ?
P6 Pd2 Y1 161.08(6) . . ?
Pd1 Y1 Pd2 160.67(3) . . ?
Pd1 Y1 P1 42.69(3) . . ?
Pd1 Y1 P2 42.64(3) . . ?
Pd1 Y1 P3 122.81(4) . . ?
Pd1 Y1 P4 154.94(4) . . ?
Pd2 Y1 P1 125.18(4) . . ?
Pd2 Y1 P3 42.11(4) . . ?
P1 Y1 P3 115.02(5) . . ?
P2 Y1 Pd2 151.05(4) . . ?
P2 Y1 P1 83.36(5) . . ?
P2 Y1 P3 126.21(6) . . ?
P2 Y1 P4 125.28(6) . . ?
P4 Y1 Pd2 42.18(4) . . ?
P4 Y1 P1 130.18(6) . . ?
P4 Y1 P3 82.24(5) . . ?
N1 Y1 Pd1 72.29(13) . . ?
N1 Y1 Pd2 98.59(13) . . ?
N1 Y1 P1 29.97(13) . . ?
N1 Y1 P2 110.27(13) . . ?
N1 Y1 P3 106.19(14) . . ?
N1 Y1 P4 101.92(14) . . ?
N1 Y1 N2 140.03(18) . . ?
N1 Y1 N4 92.8(2) . . ?
N2 Y1 Pd1 71.82(13) . . ?
N2 Y1 Pd2 120.80(13) . . ?
N2 Y1 P1 113.59(13) . . ?
N2 Y1 P2 30.31(13) . . ?
N2 Y1 P3 107.69(15) . . ?
N2 Y1 P4 103.08(15) . . ?
N2 Y1 N4 93.5(2) . . ?
N3 Y1 Pd1 94.39(13) . . ?
N3 Y1 Pd2 71.38(13) . . ?
N3 Y1 P1 99.96(14) . . ?
N3 Y1 P2 101.52(14) . . ?
N3 Y1 P3 29.27(13) . . ?
N3 Y1 P4 110.54(13) . . ?
N3 Y1 N1 106.2(2) . . ?
N3 Y1 N2 93.5(2) . . ?
N3 Y1 N4 140.22(18) . . ?
N4 Y1 Pd1 124.93(13) . . ?
N4 Y1 Pd2 71.45(13) . . ?
N4 Y1 P1 112.76(16) . . ?
N4 Y1 P2 104.07(15) . . ?
N4 Y1 P3 112.25(14) . . ?
N4 Y1 P4 30.02(13) . . ?
Pd1 P1 Y1 67.22(5) . . ?
N1 P1 Pd1 110.9(2) . . ?
N1 P1 Y1 44.41(19) . . ?
N1 P1 C7 112.2(3) . . ?
N1 P1 C13 105.9(3) . . ?
C7 P1 Pd1 102.6(2) . . ?
C7 P1 Y1 129.8(2) . . ?
C7 P1 C13 101.4(3) . . ?
C13 P1 Pd1 123.4(2) . . ?
C13 P1 Y1 125.9(2) . . ?
Pd1 P2 Y1 67.98(5) . . ?
N2 P2 Pd1 111.11(19) . . ?
N2 P2 Y1 45.4(2) . . ?
N2 P2 C25 106.3(3) . . ?
N2 P2 C31 108.4(3) . . ?
C25 P2 Pd1 112.6(2) . . ?
C25 P2 Y1 137.2(2) . . ?
C31 P2 Pd1 113.4(2) . . ?
C31 P2 Y1 114.3(3) . . ?
C31 P2 C25 104.5(3) . . ?
Pd2 P3 Y1 68.05(5) . . ?
N3 P3 Pd2 111.2(2) . . ?
N3 P3 Y1 43.2(2) . . ?
N3 P3 C43 106.6(3) . . ?
N3 P3 C49 112.3(3) . . ?
C43 P3 Pd2 118.2(3) . . ?
C43 P3 Y1 129.6(3) . . ?
C43 P3 C49 99.7(3) . . ?
C49 P3 Pd2 108.3(2) . . ?
C49 P3 Y1 127.0(2) . . ?
Pd2 P4 Y1 69.02(5) . . ?
N4 P4 Pd2 112.6(2) . . ?
N4 P4 Y1 45.1(2) . . ?
N4 P4 C61A 113.4(7) . . ?
N4 P4 C67A 106.5(9) . . ?
N4 P4 C61B 108.7(6) . . ?
N4 P4 C67B 104.9(8) . . ?
C61A P4 Pd2 113.7(6) . . ?
C61A P4 Y1 123.8(7) . . ?
C61A P4 C67A 89.8(9) . . ?
C67A P4 Pd2 118.8(8) . . ?
C67A P4 Y1 140.9(7) . . ?
C61B P4 Pd2 105.5(5) . . ?
C61B P4 Y1 110.5(6) . . ?
C61B P4 C67B 116.4(8) . . ?
C67B P4 Pd2 109.0(7) . . ?
C67B P4 Y1 131.2(6) . . ?
N5 P5 Pd1 109.7(2) . . ?
N5 P5 C85 103.6(3) . . ?
N5 P5 C79A 106.1(10) . . ?
N5 P5 C79B 98.2(11) . . ?
C85 P5 Pd1 112.8(2) . . ?
C85 P5 C79A 100.5(10) . . ?
C79A P5 Pd1 122.3(10) . . ?
C79B P5 Pd1 123.2(10) . . ?
C79B P5 C85 106.9(11) . . ?
N6 P6 Pd2 112.2(3) . . ?
N6 P6 C97 105.6(4) . . ?
N6 P6 C103 102.5(5) . . ?
C97 P6 Pd2 111.1(3) . . ?
C103 P6 Pd2 119.8(4) . . ?
C103 P6 C97 104.3(4) . . ?
P1 N1 Y1 105.6(3) . . ?
C1 N1 Y1 127.0(4) . . ?
C1 N1 P1 127.3(5) . . ?
P2 N2 Y1 104.3(3) . . ?
C19A N2 Y1 122.7(7) . . ?
C19A N2 P2 132.0(8) . . ?
C19B N2 Y1 136.7(7) . . ?
C19B N2 P2 118.6(7) . . ?
P3 N3 Y1 107.6(3) . . ?
C37B N3 Y1 128.8(12) . . ?
C37B N3 P3 123.5(12) . . ?
C37A N3 Y1 122.6(13) . . ?
C37A N3 P3 127.4(14) . . ?
P4 N4 Y1 104.8(3) . . ?
C55A N4 Y1 127.4(9) . . ?
C55A N4 P4 127.3(9) . . ?
C55B N4 Y1 130.2(9) . . ?
C55B N4 P4 121.8(9) . . ?
P5 N5 H5 106.3 . . ?
C73 N5 P5 132.2(6) . . ?
C73 N5 H5 106.1 . . ?
P6 N6 H6 106.2 . . ?
C91 N6 P6 131.7(7) . . ?
C91 N6 H6 105.7 . . ?
N1 C1 C6 119.6(7) . . ?
C2 C1 N1 123.2(7) . . ?
C2 C1 C6 117.1(8) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.1(10) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(11) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(11) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 C4 120.8(10) . . ?
C6 C5 H5A 119.6 . . ?
C1 C6 H6A 119.0 . . ?
C5 C6 C1 121.9(9) . . ?
C5 C6 H6A 119.0 . . ?
C8 C7 P1 125.5(6) . . ?
C12 C7 P1 117.4(5) . . ?
C12 C7 C8 117.0(7) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(8) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(8) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(8) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(9) . . ?
C12 C11 H11 120.4 . . ?
C7 C12 H12 118.6 . . ?
C11 C12 C7 122.8(7) . . ?
C11 C12 H12 118.6 . . ?
C14 C13 P1 120.6(5) . . ?
C14 C13 C18 118.6(7) . . ?
C18 C13 P1 120.6(6) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(8) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(8) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(8) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(8) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.9(8) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C26 C25 P2 126.4(7) . . ?
C26 C25 C30 116.6(8) . . ?
C30 C25 P2 116.8(5) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(9) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(9) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(10) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(9) . . ?
C30 C29 H29 120.5 . . ?
C25 C30 H30 118.3 . . ?
C29 C30 C25 123.5(8) . . ?
C29 C30 H30 118.3 . . ?
C32 C31 P2 119.8(6) . . ?
C36 C31 P2 121.7(6) . . ?
C36 C31 C32 118.2(7) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(9) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(9) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 120.9(9) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118.1(8) . . ?
C36 C35 H35 120.9 . . ?
C31 C36 C35 121.6(7) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C44 C43 P3 118.4(6) . . ?
C44 C43 C48 120.0(8) . . ?
C48 C43 P3 121.3(6) . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.1(9) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.3(11) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.3(10) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 118.3 . . ?
C46 C47 C48 123.4(11) . . ?
C48 C47 H47 118.3 . . ?
C43 C48 H48 120.6 . . ?
C47 C48 C43 118.8(10) . . ?
C47 C48 H48 120.6 . . ?
C50 C49 P3 124.1(5) . . ?
C50 C49 C54 118.7(7) . . ?
C54 C49 P3 117.1(6) . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(8) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.1(8) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.4(8) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.6(8) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 H54 119.8 . . ?
C53 C54 C49 120.4(8) . . ?
C53 C54 H54 119.8 . . ?
C74 C73 N5 122.7(8) . . ?
C74 C73 C78 119.6(8) . . ?
C78 C73 N5 117.7(7) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.2(9) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 119.6 . . ?
C74 C75 C76 120.7(9) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 120.5 . . ?
C77 C76 C75 118.9(9) . . ?
C77 C76 H76 120.5 . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.6(9) . . ?
C78 C77 H77 119.7 . . ?
C73 C78 C77 119.8(9) . . ?
C73 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C86 C85 P5 118.3(6) . . ?
C90 C85 P5 123.0(7) . . ?
C90 C85 C86 117.9(8) . . ?
C85 C86 H86 119.3 . . ?
C87 C86 C85 121.4(9) . . ?
C87 C86 H86 119.3 . . ?
C86 C87 H87 120.4 . . ?
C88 C87 C86 119.2(10) . . ?
C88 C87 H87 120.4 . . ?
C87 C88 H88 119.0 . . ?
C87 C88 C89 122.0(9) . . ?
C89 C88 H88 119.0 . . ?
C88 C89 H89 120.5 . . ?
C88 C89 C90 118.9(9) . . ?
C90 C89 H89 120.5 . . ?
C85 C90 C89 120.4(9) . . ?
C85 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C92 C91 N6 117.2(11) . . ?
C92 C91 C96 119.1(11) . . ?
C96 C91 N6 123.6(11) . . ?
C91 C92 H92 119.8 . . ?
C91 C92 C93 120.3(14) . . ?
C93 C92 H92 119.8 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 120.1(16) . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 119.6 . . ?
C93 C94 C95 120.8(16) . . ?
C95 C94 H94 119.6 . . ?
C94 C95 H95 120.3 . . ?
C94 C95 C96 119.5(16) . . ?
C96 C95 H95 120.3 . . ?
C91 C96 C95 120.1(14) . . ?
C91 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
C98 C97 P6 119.2(7) . . ?
C102 C97 P6 122.1(7) . . ?
C102 C97 C98 117.9(9) . . ?
C97 C98 H98 119.6 . . ?
C99 C98 C97 120.9(10) . . ?
C99 C98 H98 119.6 . . ?
C98 C99 H99 120.0 . . ?
C98 C99 C100 120.1(11) . . ?
C100 C99 H99 120.0 . . ?
C99 C100 H100 120.3 . . ?
C101 C100 C99 119.4(12) . . ?
C101 C100 H100 120.3 . . ?
C100 C101 H101 120.0 . . ?
C100 C101 C102 120.0(12) . . ?
C102 C101 H101 120.0 . . ?
C97 C102 C101 121.6(11) . . ?
C97 C102 H102 119.2 . . ?
C101 C102 H102 119.2 . . ?
C104 C103 P6 124.9(8) . . ?
C108 C103 P6 117.2(7) . . ?
C108 C103 C104 117.9(9) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 C103 119.8(11) . . ?
C105 C104 H104 120.1 . . ?
C104 C105 H105 119.4 . . ?
C106 C105 C104 121.1(11) . . ?
C106 C105 H105 119.4 . . ?
C105 C106 H106 120.1 . . ?
C105 C106 C107 119.8(12) . . ?
C107 C106 H106 120.1 . . ?
C106 C107 H107 120.2 . . ?
C108 C107 C106 119.7(12) . . ?
C108 C107 H107 120.2 . . ?
C103 C108 H108 119.2 . . ?
C107 C108 C103 121.5(10) . . ?
C107 C108 H108 119.2 . . ?
C24A C19A N2 122.1(14) . . ?
C24A C19A C20A 120.0 . . ?
C20A C19A N2 117.7(13) . . ?
C19A C24A H24A 120.0 . . ?
C19A C24A C23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C38B C37B N3 120(3) . . ?
C38B C37B C42B 117(3) . . ?
C42B C37B N3 121.1(19) . . ?
C37B C38B H38B 121.1 . . ?
C39B C38B C37B 118(3) . . ?
C39B C38B H38B 121.1 . . ?
C38B C39B H39B 117.4 . . ?
C38B C39B C40B 125(3) . . ?
C40B C39B H39B 117.4 . . ?
C39B C40B H40B 121.9 . . ?
C41B C40B C39B 116(3) . . ?
C41B C40B H40B 121.9 . . ?
C40B C41B H41B 119.2 . . ?
C40B C41B C42B 122(3) . . ?
C42B C41B H41B 119.2 . . ?
C37B C42B C41B 120(2) . . ?
C37B C42B H42B 120.1 . . ?
C41B C42B H42B 120.1 . . ?
C56A C55A N4 115.5(14) . . ?
C56A C55A C60B 120.0 . . ?
C60B C55A N4 123.7(14) . . ?
C55A C56A H56A 120.0 . . ?
C55A C56A C57B 120.0 . . ?
C57B C56A H56A 120.0 . . ?
C56A C57B H57B 120.0 . . ?
C56A C57B C58B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C58B C59B C60B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C55A C60B H60B 120.0 . . ?
C59B C60B C55A 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C62A C61A P4 121.6(12) . . ?
C62A C61A C66A 120.0 . . ?
C66A C61A P4 117.7(11) . . ?
C61A C62A H62A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C61A C66A H66A 120.0 . . ?
C65A C66A C61A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C68A C67A P4 114.6(11) . . ?
C68A C67A C72A 120.0 . . ?
C72A C67A P4 124.9(12) . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C69A C70A C71A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C67A C72A H72A 120.0 . . ?
C71A C72A C67A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C80A C79A P5 123.0(16) . . ?
C80A C79A C84A 120.0 . . ?
C84A C79A P5 116.6(16) . . ?
C79A C80A H80A 120.0 . . ?
C81A C80A C79A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C80A C81A C82A 120.0 . . ?
C82A C81A H81A 120.0 . . ?
C81A C82A H82A 120.0 . . ?
C83A C82A C81A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C82A C83A C84A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C79A C84A H84A 120.0 . . ?
C83A C84A C79A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C24B C19B N2 109.9(13) . . ?
C24B C19B C20B 120.0 . . ?
C20B C19B N2 129.3(14) . . ?
C19B C24B H24B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
N3 C37A C38A 117(3) . . ?
C42A C37A N3 124.2(18) . . ?
C42A C37A C38A 118(3) . . ?
C37A C38A H38A 119.3 . . ?
C37A C38A C39A 121(3) . . ?
C39A C38A H38A 119.3 . . ?
C38A C39A H39A 121.6 . . ?
C40A C39A C38A 117(2) . . ?
C40A C39A H39A 121.6 . . ?
C39A C40A H40A 120.1 . . ?
C41A C40A C39A 120(2) . . ?
C41A C40A H40A 120.1 . . ?
C40A C41A H41A 117.6 . . ?
C40A C41A C42A 125(2) . . ?
C42A C41A H41A 117.6 . . ?
C37A C42A H42A 120.9 . . ?
C41A C42A C37A 118(2) . . ?
C41A C42A H42A 120.9 . . ?
C56B C55B N4 116.6(14) . . ?
C56B C55B C60A 120.0 . . ?
C60A C55B N4 122.8(14) . . ?
C55B C56B H56B 120.0 . . ?
C57A C56B C55B 120.0 . . ?
C57A C56B H56B 120.0 . . ?
C56B C57A H57A 120.0 . . ?
C56B C57A C58A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C55B C60A H60A 120.0 . . ?
C59A C60A C55B 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C62B C61B P4 122.1(10) . . ?
C62B C61B C66B 120.0 . . ?
C66B C61B P4 117.9(10) . . ?
C61B C62B H62B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C63B C64B C65B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C61B C66B H66B 120.0 . . ?
C65B C66B C61B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C68B C67B P4 119.2(10) . . ?
C68B C67B C72B 120.0 . . ?
C72B C67B P4 120.7(10) . . ?
C67B C68B H68B 120.0 . . ?
C69B C68B C67B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C68B C69B C70B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C69B C70B C71B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C72B C71B C70B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C67B C72B H72B 120.0 . . ?
C71B C72B C67B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C80B C79B P5 122.7(17) . . ?
C80B C79B C84B 120.0 . . ?
C84B C79B P5 117.0(16) . . ?
C79B C80B H80B 120.0 . . ?
C81B C80B C79B 120.0 . . ?
C81B C80B H80B 120.0 . . ?
C80B C81B H81B 120.0 . . ?
C80B C81B C82B 120.0 . . ?
C82B C81B H81B 120.0 . . ?
C81B C82B H82B 120.0 . . ?
C81B C82B C83B 120.0 . . ?
C83B C82B H82B 120.0 . . ?
C82B C83B H83B 120.0 . . ?
C84B C83B C82B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
C79B C84B H84B 120.0 . . ?
C83B C84B C79B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
O2A Li1A O1A 102(2) . . ?
O2A Li1A O4A 113(3) . . ?
O3A Li1A O1A 105(2) . . ?
O3A Li1A O2A 110.6(19) . . ?
O3A Li1A O4A 113(3) . . ?
O4A Li1A O1A 111.8(16) . . ?
C109 O1A Li1A 128.5(16) . . ?
C109 O1A C112 109.5 . . ?
C112 O1A Li1A 110.7(13) . . ?
O1A C109 H10A 110.4 . . ?
O1A C109 H10B 110.4 . . ?
O1A C109 C110 106.4 . . ?
H10A C109 H10B 108.6 . . ?
C110 C109 H10A 110.4 . . ?
C110 C109 H10B 110.4 . . ?
C109 C110 H11A 111.5 . . ?
C109 C110 H11B 111.5 . . ?
C109 C110 C111 101.4 . . ?
H11A C110 H11B 109.3 . . ?
C111 C110 H11A 111.5 . . ?
C111 C110 H11B 111.5 . . ?
C110 C111 H11C 111.4 . . ?
C110 C111 H11D 111.4 . . ?
H11C C111 H11D 109.3 . . ?
C112 C111 C110 101.6 . . ?
C112 C111 H11C 111.4 . . ?
C112 C111 H11D 111.4 . . ?
O1A C112 C111 106.3 . . ?
O1A C112 H11E 110.5 . . ?
O1A C112 H11F 110.5 . . ?
C111 C112 H11E 110.5 . . ?
C111 C112 H11F 110.5 . . ?
H11E C112 H11F 108.7 . . ?
C113 O2A Li1A 116.9(15) . . ?
C116 O2A Li1A 128.9(16) . . ?
C116 O2A C113 109.5 . . ?
O2A C113 H11G 110.5 . . ?
O2A C113 H11H 110.5 . . ?
O2A C113 C114 106.4 . . ?
H11G C113 H11H 108.6 . . ?
C114 C113 H11G 110.5 . . ?
C114 C113 H11H 110.5 . . ?
C113 C114 H11I 111.5 . . ?
C113 C114 H11J 111.5 . . ?
C113 C114 C115 101.4 . . ?
H11I C114 H11J 109.3 . . ?
C115 C114 H11I 111.5 . . ?
C115 C114 H11J 111.5 . . ?
C114 C115 H11K 111.5 . . ?
C114 C115 H11L 111.5 . . ?
H11K C115 H11L 109.3 . . ?
C116 C115 C114 101.5 . . ?
C116 C115 H11K 111.5 . . ?
C116 C115 H11L 111.5 . . ?
O2A C116 C115 106.4 . . ?
O2A C116 H11M 110.5 . . ?
O2A C116 H11N 110.5 . . ?
C115 C116 H11M 110.5 . . ?
C115 C116 H11N 110.5 . . ?
H11M C116 H11N 108.6 . . ?
C117 O3A Li1A 128.2(18) . . ?
C117 O3A C120 109.4 . . ?
C120 O3A Li1A 117.4(16) . . ?
O3A C117 H11O 110.4 . . ?
O3A C117 H11P 110.4 . . ?
O3A C117 C118 106.5 . . ?
H11O C117 H11P 108.6 . . ?
C118 C117 H11O 110.4 . . ?
C118 C117 H11P 110.4 . . ?
C117 C118 H11Q 111.5 . . ?
C117 C118 H11R 111.5 . . ?
C117 C118 C119 101.5 . . ?
H11Q C118 H11R 109.3 . . ?
C119 C118 H11Q 111.5 . . ?
C119 C118 H11R 111.5 . . ?
C118 C119 H11S 111.5 . . ?
C118 C119 H11T 111.5 . . ?
H11S C119 H11T 109.3 . . ?
C120 C119 C118 101.5 . . ?
C120 C119 H11S 111.5 . . ?
C120 C119 H11T 111.5 . . ?
O3A C120 C119 106.4 . . ?
O3A C120 H12A 110.4 . . ?
O3A C120 H12B 110.4 . . ?
C119 C120 H12A 110.4 . . ?
C119 C120 H12B 110.4 . . ?
H12A C120 H12B 108.6 . . ?
C123 O4A Li1A 134.6(8) . . ?
C123 O4A C121 109.5 . . ?
C121 O4A Li1A 115.8(7) . . ?
O4A C123 H12C 110.5 . . ?
O4A C123 H12D 110.5 . . ?
O4A C123 C124 106.4 . . ?
H12C C123 H12D 108.6 . . ?
C124 C123 H12C 110.5 . . ?
C124 C123 H12D 110.5 . . ?
C123 C124 H12E 111.5 . . ?
C123 C124 H12F 111.5 . . ?
C123 C124 C122 101.5 . . ?
H12E C124 H12F 109.3 . . ?
C122 C124 H12E 111.5 . . ?
C122 C124 H12F 111.5 . . ?
C124 C122 H12G 111.5 . . ?
C124 C122 H12H 111.5 . . ?
H12G C122 H12H 109.3 . . ?
C121 C122 C124 101.5 . . ?
C121 C122 H12G 111.5 . . ?
C121 C122 H12H 111.5 . . ?
O4A C121 C122 106.3 . . ?
O4A C121 H12I 110.5 . . ?
O4A C121 H12J 110.5 . . ?
C122 C121 H12I 110.5 . . ?
C122 C121 H12J 110.5 . . ?
H12I C121 H12J 108.7 . . ?
O2B Li1B O1B 103.4(17) . . ?
O3B Li1B O1B 105.1(13) . . ?
O3B Li1B O2B 94.9(16) . . ?
O4B Li1B O1B 130(2) . . ?
O4B Li1B O2B 94(2) . . ?
O4B Li1B O3B 119(2) . . ?
C209 O1B Li1B 121.6(16) . . ?
C212 O1B Li1B 129.0(16) . . ?
C212 O1B C209 109.4 . . ?
O1B C209 H20C 110.4 . . ?
O1B C209 H20D 110.4 . . ?
O1B C209 C210 106.4 . . ?
H20C C209 H20D 108.6 . . ?
C210 C209 H20C 110.4 . . ?
C210 C209 H20D 110.4 . . ?
C209 C210 H21C 111.5 . . ?
C209 C210 H21D 111.5 . . ?
C209 C210 C211 101.4 . . ?
H21C C210 H21D 109.3 . . ?
C211 C210 H21C 111.5 . . ?
C211 C210 H21D 111.5 . . ?
C210 C211 H21E 111.5 . . ?
C210 C211 H21F 111.5 . . ?
H21E C211 H21F 109.3 . . ?
C212 C211 C210 101.5 . . ?
C212 C211 H21E 111.5 . . ?
C212 C211 H21F 111.5 . . ?
O1B C212 C211 106.4 . . ?
O1B C212 H21G 110.4 . . ?
O1B C212 H21H 110.4 . . ?
C211 C212 H21G 110.4 . . ?
C211 C212 H21H 110.4 . . ?
H21G C212 H21H 108.6 . . ?
C213 O2B Li1B 111.1(16) . . ?
C213 O2B C216 109.5 . . ?
C216 O2B Li1B 139.3(16) . . ?
O2B C213 H21I 110.4 . . ?
O2B C213 H21J 110.4 . . ?
O2B C213 C214 106.4 . . ?
H21I C213 H21J 108.6 . . ?
C214 C213 H21I 110.4 . . ?
C214 C213 H21J 110.4 . . ?
C213 C214 H21K 111.5 . . ?
C213 C214 H21L 111.5 . . ?
C213 C214 C215 101.5 . . ?
H21K C214 H21L 109.3 . . ?
C215 C214 H21K 111.5 . . ?
C215 C214 H21L 111.5 . . ?
C214 C215 H21M 111.5 . . ?
C214 C215 H21N 111.5 . . ?
H21M C215 H21N 109.3 . . ?
C216 C215 C214 101.5 . . ?
C216 C215 H21M 111.5 . . ?
C216 C215 H21N 111.5 . . ?
O2B C216 C215 106.3 . . ?
O2B C216 H21O 110.5 . . ?
O2B C216 H21P 110.5 . . ?
C215 C216 H21O 110.5 . . ?
C215 C216 H21P 110.5 . . ?
H21O C216 H21P 108.7 . . ?
C217 O3B Li1B 125.3(18) . . ?
C217 O3B C220 109.4 . . ?
C220 O3B Li1B 117.4(19) . . ?
O3B C217 H21Q 110.4 . . ?
O3B C217 H21R 110.4 . . ?
O3B C217 C218 106.4 . . ?
H21Q C217 H21R 108.6 . . ?
C218 C217 H21Q 110.4 . . ?
C218 C217 H21R 110.4 . . ?
C217 C218 H21S 111.5 . . ?
C217 C218 H21T 111.5 . . ?
C217 C218 C219 101.5 . . ?
H21S C218 H21T 109.3 . . ?
C219 C218 H21S 111.5 . . ?
C219 C218 H21T 111.5 . . ?
C218 C219 H21U 111.5 . . ?
C218 C219 H21V 111.5 . . ?
H21U C219 H21V 109.3 . . ?
C220 C219 C218 101.5 . . ?
C220 C219 H21U 111.5 . . ?
C220 C219 H21V 111.5 . . ?
O3B C220 C219 106.4 . . ?
O3B C220 H22C 110.5 . . ?
O3B C220 H22D 110.5 . . ?
C219 C220 H22C 110.5 . . ?
C219 C220 H22D 110.5 . . ?
H22C C220 H22D 108.6 . . ?
C221 O4B Li1B 124(3) . . ?
C221 O4B C224 110.7 . . ?
C224 O4B Li1B 125(3) . . ?
O4B C221 H22E 108.4 . . ?
O4B C221 H22F 108.4 . . ?
O4B C221 C222 115.5 . . ?
H22E C221 H22F 107.5 . . ?
C222 C221 H22E 108.4 . . ?
C222 C221 H22F 108.4 . . ?
C221 C222 H22G 110.4 . . ?
C221 C222 H22H 110.4 . . ?
C221 C222 C223 106.4 . . ?
H22G C222 H22H 108.6 . . ?
C223 C222 H22G 110.4 . . ?
C223 C222 H22H 110.4 . . ?
C222 C223 H22I 111.5 . . ?
C222 C223 H22J 111.5 . . ?
C222 C223 C224 101.4 . . ?
H22I C223 H22J 109.3 . . ?
C224 C223 H22I 111.5 . . ?
C224 C223 H22J 111.5 . . ?
O4B C224 H22K 112.5 . . ?
O4B C224 H22L 112.5 . . ?
C223 C224 O4B 96.1 . . ?
C223 C224 H22K 112.5 . . ?
C223 C224 H22L 112.5 . . ?
H22K C224 H22L 110.1 . . ?

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
_geom_torsion_publ_flag
Pd1 P1 N1 Y1 -10.8(3) . . . . ?
Pd1 P1 N1 C1 165.0(6) . . . . ?
Pd1 P1 C7 C8 144.8(6) . . . . ?
Pd1 P1 C7 C12 -31.9(6) . . . . ?
Pd1 P1 C13 C14 -58.7(7) . . . . ?
Pd1 P1 C13 C18 116.8(6) . . . . ?
Pd1 P2 N2 Y1 -18.9(3) . . . . ?
Pd1 P2 N2 C19A 172.8(14) . . . . ?
Pd1 P2 N2 C19B 154.9(11) . . . . ?
Pd1 P2 C25 C26 111.2(7) . . . . ?
Pd1 P2 C25 C30 -62.5(6) . . . . ?
Pd1 P2 C31 C32 116.6(7) . . . . ?
Pd1 P2 C31 C36 -56.5(7) . . . . ?
Pd1 P5 N5 C73 173.4(6) . . . . ?
Pd1 P5 C85 C86 -64.6(6) . . . . ?
Pd1 P5 C85 C90 104.7(6) . . . . ?
Pd1 P5 C79A C80A 81.4(15) . . . . ?
Pd1 P5 C79A C84A -91.8(13) . . . . ?
Pd1 P5 C79B C80B 99.2(15) . . . . ?
Pd1 P5 C79B C84B -74.4(14) . . . . ?
Pd2 P3 N3 Y1 0.7(3) . . . . ?
Pd2 P3 N3 C37B -175.2(12) . . . . ?
Pd2 P3 N3 C37A 163.0(9) . . . . ?
Pd2 P3 C43 C44 96.8(7) . . . . ?
Pd2 P3 C43 C48 -76.8(8) . . . . ?
Pd2 P3 C49 C50 163.0(5) . . . . ?
Pd2 P3 C49 C54 -18.7(6) . . . . ?
Pd2 P4 N4 Y1 -15.9(3) . . . . ?
Pd2 P4 N4 C55A 170.9(9) . . . . ?
Pd2 P4 N4 C55B 146.0(9) . . . . ?
Pd2 P4 C61A C62A 134.7(8) . . . . ?
Pd2 P4 C61A C66A -36.2(9) . . . . ?
Pd2 P4 C67A C68A -86.5(12) . . . . ?
Pd2 P4 C67A C72A 85.1(11) . . . . ?
Pd2 P6 N6 C91 175.4(9) . . . . ?
Pd2 P6 C97 C98 -63.4(7) . . . . ?
Pd2 P6 C97 C102 106.8(8) . . . . ?
Pd2 P6 C103 C104 130.5(9) . . . . ?
Pd2 P6 C103 C108 -49.4(10) . . . . ?
Y1 P1 N1 C1 175.8(8) . . . . ?
Y1 P1 C7 C8 -144.4(6) . . . . ?
Y1 P1 C7 C12 38.9(7) . . . . ?
Y1 P1 C13 C14 -143.2(5) . . . . ?
Y1 P1 C13 C18 32.3(8) . . . . ?
Y1 P2 N2 C19A -168.3(16) . . . . ?
Y1 P2 N2 C19B 173.9(12) . . . . ?
Y1 P2 C25 C26 -167.3(6) . . . . ?
Y1 P2 C25 C30 19.0(7) . . . . ?
Y1 P2 C31 C32 41.2(8) . . . . ?
Y1 P2 C31 C36 -131.9(6) . . . . ?
Y1 P3 N3 C37B -175.9(13) . . . . ?
Y1 P3 N3 C37A 162.3(10) . . . . ?
Y1 P3 C43 C44 12.9(9) . . . . ?
Y1 P3 C43 C48 -160.7(6) . . . . ?
Y1 P3 C49 C50 -121.1(6) . . . . ?
Y1 P3 C49 C54 57.2(6) . . . . ?
Y1 P4 N4 C55A -173.3(11) . . . . ?
Y1 P4 N4 C55B 161.9(10) . . . . ?
Y1 P4 C61A C62A 54.9(12) . . . . ?
Y1 P4 C61A C66A -116.0(8) . . . . ?
Y1 P4 C67A C68A 5.1(19) . . . . ?
Y1 P4 C67A C72A 176.7(9) . . . . ?
Y1 N1 C1 C2 125.1(8) . . . . ?
Y1 N1 C1 C6 -52.3(10) . . . . ?
Y1 N2 C19A C24A 34.8(15) . . . . ?
Y1 N2 C19A C20A -151.0(8) . . . . ?
Y1 N2 C19B C24B 14.2(15) . . . . ?
Y1 N2 C19B C20B -155.1(8) . . . . ?
Y1 N3 C37B C38B -46(3) . . . . ?
Y1 N3 C37B C42B 114(2) . . . . ?
Y1 N3 C37A C38A -83(3) . . . . ?
Y1 N3 C37A C42A 108(2) . . . . ?
Y1 N4 C55A C56A 35.6(12) . . . . ?
Y1 N4 C55A C60B -154.6(8) . . . . ?
Y1 N4 C55B C56B 6.0(13) . . . . ?
Y1 N4 C55B C60A -164.9(8) . . . . ?
P1 N1 C1 C2 -49.8(11) . . . . ?
P1 N1 C1 C6 132.8(7) . . . . ?
P1 C7 C8 C9 -176.0(7) . . . . ?
P1 C7 C12 C11 177.6(6) . . . . ?
P1 C13 C14 C15 178.5(7) . . . . ?
P1 C13 C18 C17 -177.0(7) . . . . ?
P2 N2 C19A C24A -158.8(10) . . . . ?
P2 N2 C19A C20A 15(2) . . . . ?
P2 N2 C19B C24B -157.1(7) . . . . ?
P2 N2 C19B C20B 33.6(16) . . . . ?
P2 C25 C26 C27 -173.2(8) . . . . ?
P2 C25 C30 C29 174.9(7) . . . . ?
P2 C31 C32 C33 -175.6(9) . . . . ?
P2 C31 C36 C35 174.6(7) . . . . ?
P3 N3 C37B C38B 129(3) . . . . ?
P3 N3 C37B C42B -71(2) . . . . ?
P3 N3 C37A C38A 117(3) . . . . ?
P3 N3 C37A C42A -52(3) . . . . ?
P3 C43 C44 C45 -177.2(9) . . . . ?
P3 C43 C48 C47 176.5(9) . . . . ?
P3 C49 C50 C51 178.9(6) . . . . ?
P3 C49 C54 C53 -178.6(6) . . . . ?
P4 N4 C55A C56A -152.6(9) . . . . ?
P4 N4 C55A C60B 17.1(16) . . . . ?
P4 N4 C55B C56B -150.8(8) . . . . ?
P4 N4 C55B C60A 38.3(14) . . . . ?
P4 C61A C62A C63A -170.6(13) . . . . ?
P4 C61A C66A C65A 171.0(13) . . . . ?
P4 C67A C68A C69A 172.1(16) . . . . ?
P4 C67A C72A C71A -171.2(17) . . . . ?
P4 C61B C62B C63B 179.9(11) . . . . ?
P4 C61B C66B C65B -179.9(11) . . . . ?
P4 C67B C68B C69B 178.9(17) . . . . ?
P4 C67B C72B C71B -178.9(17) . . . . ?
P5 N5 C73 C74 13.0(11) . . . . ?
P5 N5 C73 C78 -167.6(6) . . . . ?
P5 C85 C86 C87 173.6(7) . . . . ?
P5 C85 C90 C89 -172.5(6) . . . . ?
P5 C79A C80A C81A -173(2) . . . . ?
P5 C79A C84A C83A 173.4(19) . . . . ?
P5 C79B C80B C81B -173(2) . . . . ?
P5 C79B C84B C83B 174(2) . . . . ?
P6 N6 C91 C92 -168.5(9) . . . . ?
P6 N6 C91 C96 10.0(18) . . . . ?
P6 C97 C98 C99 172.7(7) . . . . ?
P6 C97 C102 C101 -170.0(9) . . . . ?
P6 C103 C104 C105 -179.7(10) . . . . ?
P6 C103 C108 C107 -177.3(10) . . . . ?
N1 P1 C7 C8 -96.1(7) . . . . ?
N1 P1 C7 C12 87.2(6) . . . . ?
N1 P1 C13 C14 172.0(6) . . . . ?
N1 P1 C13 C18 -12.4(7) . . . . ?
N1 C1 C2 C3 -177.6(9) . . . . ?
N1 C1 C6 C5 176.8(9) . . . . ?
N2 P2 C25 C26 -126.9(7) . . . . ?
N2 P2 C25 C30 59.4(6) . . . . ?
N2 P2 C31 C32 -7.3(8) . . . . ?
N2 P2 C31 C36 179.6(6) . . . . ?
N2 C19A C24A C23A 174.1(16) . . . . ?
N2 C19A C20A C21A -174.3(16) . . . . ?
N2 C19B C24B C23B -170.5(13) . . . . ?
N2 C19B C20B C21B 168.4(15) . . . . ?
N3 P3 C43 C44 -29.3(8) . . . . ?
N3 P3 C43 C48 157.1(7) . . . . ?
N3 P3 C49 C50 -73.7(7) . . . . ?
N3 P3 C49 C54 104.6(6) . . . . ?
N3 C37B C38B C39B 178(3) . . . . ?
N3 C37B C42B C41B -174(2) . . . . ?
N3 C37A C38A C39A 179(3) . . . . ?
N3 C37A C42A C41A 171(2) . . . . ?
N4 P4 C61A C62A 4.3(12) . . . . ?
N4 P4 C61A C66A -166.5(7) . . . . ?
N4 P4 C67A C68A 41.9(13) . . . . ?
N4 P4 C67A C72A -146.5(10) . . . . ?
N4 C55A C56A C57B 170.2(13) . . . . ?
N4 C55A C60B C59B -169.3(14) . . . . ?
N4 C55B C56B C57A -171.2(14) . . . . ?
N4 C55B C60A C59A 170.6(15) . . . . ?
N5 P5 C85 C86 176.8(6) . . . . ?
N5 P5 C85 C90 -13.8(7) . . . . ?
N5 P5 C79A C80A -151.8(12) . . . . ?
N5 P5 C79A C84A 34.9(13) . . . . ?
N5 P5 C79B C80B -140.8(14) . . . . ?
N5 P5 C79B C84B 45.7(13) . . . . ?
N5 C73 C74 C75 178.4(7) . . . . ?
N5 C73 C78 C77 -177.8(7) . . . . ?
N6 P6 C97 C98 174.6(7) . . . . ?
N6 P6 C97 C102 -15.1(9) . . . . ?
N6 P6 C103 C104 -104.5(10) . . . . ?
N6 P6 C103 C108 75.6(10) . . . . ?
N6 C91 C92 C93 -178.6(12) . . . . ?
N6 C91 C96 C95 179.2(13) . . . . ?
C1 C2 C3 C4 -1.0(19) . . . . ?
C2 C1 C6 C5 -0.8(14) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -4(2) . . . . ?
C4 C5 C6 C1 2.9(19) . . . . ?
C6 C1 C2 C3 -0.1(15) . . . . ?
C7 P1 N1 Y1 -124.9(3) . . . . ?
C7 P1 N1 C1 50.9(7) . . . . ?
C7 P1 C13 C14 54.8(7) . . . . ?
C7 P1 C13 C18 -129.7(7) . . . . ?
C7 C8 C9 C10 -0.4(14) . . . . ?
C8 C7 C12 C11 0.6(11) . . . . ?
C8 C9 C10 C11 -1.3(15) . . . . ?
C9 C10 C11 C12 2.6(15) . . . . ?
C10 C11 C12 C7 -2.3(13) . . . . ?
C12 C7 C8 C9 0.7(12) . . . . ?
C13 P1 N1 Y1 125.4(3) . . . . ?
C13 P1 N1 C1 -58.8(7) . . . . ?
C13 P1 C7 C8 16.6(7) . . . . ?
C13 P1 C7 C12 -160.1(6) . . . . ?
C13 C14 C15 C16 -2.1(14) . . . . ?
C14 C13 C18 C17 -1.3(13) . . . . ?
C14 C15 C16 C17 -0.3(15) . . . . ?
C15 C16 C17 C18 1.8(16) . . . . ?
C16 C17 C18 C13 -0.9(15) . . . . ?
C18 C13 C14 C15 2.8(12) . . . . ?
C25 P2 N2 Y1 -141.8(3) . . . . ?
C25 P2 N2 C19A 50.0(15) . . . . ?
C25 P2 N2 C19B 32.1(11) . . . . ?
C25 P2 C31 C32 -120.5(8) . . . . ?
C25 P2 C31 C36 66.5(7) . . . . ?
C25 C26 C27 C28 0.2(16) . . . . ?
C26 C25 C30 C29 0.6(12) . . . . ?
C26 C27 C28 C29 -2.0(17) . . . . ?
C27 C28 C29 C30 3.0(15) . . . . ?
C28 C29 C30 C25 -2.4(13) . . . . ?
C30 C25 C26 C27 0.5(13) . . . . ?
C31 P2 N2 Y1 106.3(3) . . . . ?
C31 P2 N2 C19A -61.9(15) . . . . ?
C31 P2 N2 C19B -79.8(11) . . . . ?
C31 P2 C25 C26 -12.3(8) . . . . ?
C31 P2 C25 C30 174.0(5) . . . . ?
C31 C32 C33 C34 1.3(19) . . . . ?
C32 C31 C36 C35 1.4(13) . . . . ?
C32 C33 C34 C35 0.7(19) . . . . ?
C33 C34 C35 C36 -1.5(17) . . . . ?
C34 C35 C36 C31 0.5(14) . . . . ?
C36 C31 C32 C33 -2.3(15) . . . . ?
C43 P3 N3 Y1 130.8(3) . . . . ?
C43 P3 N3 C37B -45.0(12) . . . . ?
C43 P3 N3 C37A -66.9(10) . . . . ?
C43 P3 C49 C50 38.8(7) . . . . ?
C43 P3 C49 C54 -142.9(6) . . . . ?
C43 C44 C45 C46 1.7(19) . . . . ?
C44 C43 C48 C47 3.0(16) . . . . ?
C44 C45 C46 C47 1(2) . . . . ?
C45 C46 C47 C48 -1(3) . . . . ?
C46 C47 C48 C43 -1(2) . . . . ?
C48 C43 C44 C45 -3.5(15) . . . . ?
C49 P3 N3 Y1 -120.9(3) . . . . ?
C49 P3 N3 C37B 63.2(12) . . . . ?
C49 P3 N3 C37A 41.4(10) . . . . ?
C49 P3 C43 C44 -146.2(7) . . . . ?
C49 P3 C43 C48 40.2(8) . . . . ?
C49 C50 C51 C52 0.0(12) . . . . ?
C50 C49 C54 C53 -0.2(11) . . . . ?
C50 C51 C52 C53 -1.1(13) . . . . ?
C51 C52 C53 C54 1.5(14) . . . . ?
C52 C53 C54 C49 -0.8(13) . . . . ?
C54 C49 C50 C51 0.6(11) . . . . ?
C73 C74 C75 C76 1.7(12) . . . . ?
C74 C73 C78 C77 1.6(12) . . . . ?
C74 C75 C76 C77 -2.9(14) . . . . ?
C75 C76 C77 C78 3.5(14) . . . . ?
C76 C77 C78 C73 -2.9(13) . . . . ?
C78 C73 C74 C75 -1.0(11) . . . . ?
C85 P5 N5 C73 -66.0(7) . . . . ?
C85 P5 C79A C80A -44.3(15) . . . . ?
C85 P5 C79A C84A 142.5(11) . . . . ?
C85 P5 C79B C80B -33.8(17) . . . . ?
C85 P5 C79B C84B 152.6(10) . . . . ?
C85 C86 C87 C88 -1.6(14) . . . . ?
C86 C85 C90 C89 -3.1(12) . . . . ?
C86 C87 C88 C89 -1.3(15) . . . . ?
C87 C88 C89 C90 1.9(15) . . . . ?
C88 C89 C90 C85 0.4(13) . . . . ?
C90 C85 C86 C87 3.8(12) . . . . ?
C91 C92 C93 C94 -1(3) . . . . ?
C92 C91 C96 C95 -2(2) . . . . ?
C92 C93 C94 C95 -2(3) . . . . ?
C93 C94 C95 C96 2(3) . . . . ?
C94 C95 C96 C91 0(3) . . . . ?
C96 C91 C92 C93 3(2) . . . . ?
C97 P6 N6 C91 -63.5(10) . . . . ?
C97 P6 C103 C104 5.5(11) . . . . ?
C97 P6 C103 C108 -174.4(9) . . . . ?
C97 C98 C99 C100 -4.0(15) . . . . ?
C98 C97 C102 C101 0.3(15) . . . . ?
C98 C99 C100 C101 3.4(18) . . . . ?
C99 C100 C101 C102 -1(2) . . . . ?
C100 C101 C102 C97 -0.8(19) . . . . ?
C102 C97 C98 C99 2.1(13) . . . . ?
C103 P6 N6 C91 45.5(10) . . . . ?
C103 P6 C97 C98 67.0(8) . . . . ?
C103 P6 C97 C102 -122.8(9) . . . . ?
C103 C104 C105 C106 -2(2) . . . . ?
C104 C103 C108 C107 2.8(18) . . . . ?
C104 C105 C106 C107 1(2) . . . . ?
C105 C106 C107 C108 2(2) . . . . ?
C106 C107 C108 C103 -4(2) . . . . ?
C108 C103 C104 C105 0.2(18) . . . . ?
C19A C24A C23A C22A 0.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C37B C38B C39B C40B -17(6) . . . . ?
C38B C37B C42B C41B -13(4) . . . . ?
C38B C39B C40B C41B 12(6) . . . . ?
C39B C40B C41B C42B -7(5) . . . . ?
C40B C41B C42B C37B 8(4) . . . . ?
C42B C37B C38B C39B 17(5) . . . . ?
C55A C56A C57B C58B 0.0 . . . . ?
C56A C55A C60B C59B 0.0 . . . . ?
C56A C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C58B C59B C60B C55A 0.0 . . . . ?
C60B C55A C56A C57B 0.0 . . . . ?
C61A P4 N4 Y1 115.1(7) . . . . ?
C61A P4 N4 C55A -58.2(12) . . . . ?
C61A P4 C67A C68A 156.3(13) . . . . ?
C61A P4 C67A C72A -32.1(13) . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C61A C66A C65A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C61A 0.0 . . . . ?
C66A C61A C62A C63A 0.0 . . . . ?
C67A P4 N4 Y1 -147.8(7) . . . . ?
C67A P4 N4 C55A 39.0(12) . . . . ?
C67A P4 C61A C62A -103.7(13) . . . . ?
C67A P4 C61A C66A 85.5(11) . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C68A C67A C72A C71A 0.0 . . . . ?
C68A C69A C70A C71A 0.0 . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C70A C71A C72A C67A 0.0 . . . . ?
C72A C67A C68A C69A 0.0 . . . . ?
C79A P5 N5 C73 39.3(12) . . . . ?
C79A P5 C85 C86 67.3(12) . . . . ?
C79A P5 C85 C90 -123.4(12) . . . . ?
C79A C80A C81A C82A 0.0 . . . . ?
C80A C79A C84A C83A 0.0 . . . . ?
C80A C81A C82A C83A 0.0 . . . . ?
C81A C82A C83A C84A 0.0 . . . . ?
C82A C83A C84A C79A 0.0 . . . . ?
C84A C79A C80A C81A 0.0 . . . . ?
C19B C24B C23B C22B 0.0 . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C24B C23B C22B C21B 0.0 . . . . ?
C23B C22B C21B C20B 0.0 . . . . ?
C22B C21B C20B C19B 0.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
C37A C38A C39A C40A 15(6) . . . . ?
C38A C37A C42A C41A 3(4) . . . . ?
C38A C39A C40A C41A -9(5) . . . . ?
C39A C40A C41A C42A 1(5) . . . . ?
C40A C41A C42A C37A 3(4) . . . . ?
C42A C37A C38A C39A -12(5) . . . . ?
C55B C56B C57A C58A 0.0 . . . . ?
C56B C55B C60A C59A 0.0 . . . . ?
C56B C57A C58A C59A 0.0 . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C59A C60A C55B 0.0 . . . . ?
C60A C55B C56B C57A 0.0 . . . . ?
C61B P4 N4 Y1 100.6(6) . . . . ?
C61B P4 N4 C55B -97.5(10) . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C61B C66B C65B 0.0 . . . . ?
C62B C63B C64B C65B 0.0 . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C64B C65B C66B C61B 0.0 . . . . ?
C66B C61B C62B C63B 0.0 . . . . ?
C67B P4 N4 Y1 -134.2(6) . . . . ?
C67B P4 N4 C55B 27.6(11) . . . . ?
C67B C68B C69B C70B 0.0 . . . . ?
C68B C67B C72B C71B 0.0 . . . . ?
C68B C69B C70B C71B 0.0 . . . . ?
C69B C70B C71B C72B 0.0 . . . . ?
C70B C71B C72B C67B 0.0 . . . . ?
C72B C67B C68B C69B 0.0 . . . . ?
C79B P5 N5 C73 43.7(13) . . . . ?
C79B P5 C85 C86 73.8(13) . . . . ?
C79B P5 C85 C90 -116.9(13) . . . . ?
C79B C80B C81B C82B 0.0 . . . . ?
C80B C79B C84B C83B 0.0 . . . . ?
C80B C81B C82B C83B 0.0 . . . . ?
C81B C82B C83B C84B 0.0 . . . . ?
C82B C83B C84B C79B 0.0 . . . . ?
C84B C79B C80B C81B 0.0 . . . . ?
Li1A O1A C109 C110 127(2) . . . . ?
Li1A O1A C112 C111 -159(2) . . . . ?
Li1A O2A C113 C114 -170.2(17) . . . . ?
Li1A O2A C116 C115 142.0(18) . . . . ?
Li1A O3A C117 C118 142(2) . . . . ?
Li1A O3A C120 C119 -169(2) . . . . ?
Li1A O4A C123 C124 165(4) . . . . ?
Li1A O4A C121 C122 170(3) . . . . ?
O1A C109 C110 C111 31.4 . . . . ?
C109 O1A C112 C111 -12.3 . . . . ?
C109 C110 C111 C112 -37.3 . . . . ?
C110 C111 C112 O1A 31.5 . . . . ?
C112 O1A C109 C110 -12.3 . . . . ?
O2A C113 C114 C115 31.5 . . . . ?
C113 O2A C116 C115 -12.4 . . . . ?
C113 C114 C115 C116 -37.4 . . . . ?
C114 C115 C116 O2A 31.6 . . . . ?
C116 O2A C113 C114 -12.3 . . . . ?
O3A C117 C118 C119 31.6 . . . . ?
C117 O3A C120 C119 -12.2 . . . . ?
C117 C118 C119 C120 -37.3 . . . . ?
C118 C119 C120 O3A 31.4 . . . . ?
C120 O3A C117 C118 -12.4 . . . . ?
O4A C123 C124 C122 31.5 . . . . ?
C123 O4A C121 C122 -12.5 . . . . ?
C123 C124 C122 C121 -37.5 . . . . ?
C124 C122 C121 O4A 31.7 . . . . ?
C121 O4A C123 C124 -12.2 . . . . ?
Li1B O1B C209 C210 164.1(16) . . . . ?
Li1B O1B C212 C211 171.5(18) . . . . ?
Li1B O2B C213 C214 169.8(18) . . . . ?
Li1B O2B C216 C215 165(3) . . . . ?
Li1B O3B C217 C218 -160(3) . . . . ?
Li1B O3B C220 C219 138(2) . . . . ?
Li1B O4B C221 C222 176(4) . . . . ?
Li1B O4B C224 C223 -156(4) . . . . ?
O1B C209 C210 C211 31.6 . . . . ?
C209 O1B C212 C211 -12.3 . . . . ?
C209 C210 C211 C212 -37.5 . . . . ?
C210 C211 C212 O1B 31.6 . . . . ?
C212 O1B C209 C210 -12.4 . . . . ?
O2B C213 C214 C215 31.5 . . . . ?
C213 O2B C216 C215 -12.3 . . . . ?
C213 C214 C215 C216 -37.3 . . . . ?
C214 C215 C216 O2B 31.4 . . . . ?
C216 O2B C213 C214 -12.3 . . . . ?
O3B C217 C218 C219 31.5 . . . . ?
C217 O3B C220 C219 -12.4 . . . . ?
C217 C218 C219 C220 -37.5 . . . . ?
C218 C219 C220 O3B 31.6 . . . . ?
C220 O3B C217 C218 -12.3 . . . . ?
O4B C221 C222 C223 -23.2 . . . . ?
C221 O4B C224 C223 16.0 . . . . ?
C221 C222 C223 C224 31.6 . . . . ?
C222 C223 C224 O4B -26.0 . . . . ?
C224 O4B C221 C222 4.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fv09bm
_database_code_depnum_ccdc_archive 'CCDC 1400338'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H92 Lu N6 P6 Pd2, C16 H32 Li O4'
_chemical_formula_sum            'C124 H124 Li Lu N6 O4 P6 Pd2'
_chemical_formula_weight         2342.81
_chemical_melting_point          ?
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'
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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.3174(4)
_cell_length_b                   14.5610(2)
_cell_length_c                   29.0288(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.9840(10)
_cell_angle_gamma                90
_cell_volume                     11506.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    100833
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      1.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.8359
_exptl_absorpt_correction_T_min  0.4874
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4792
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.158
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            144868
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.771
_diffrn_reflns_theta_min         1.445
_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 1.000
_diffrn_measured_fraction_theta_max 0.995
_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_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19305
_reflns_number_total             24417
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1464
_refine_ls_number_reflns         24417
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1020P)²+3.8587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1606
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 Li1B-O4B
 2 with sigma of 0.02
 O4A-Li1A
 2 with sigma of 0.02
 Li1B-Li1A
 2 with sigma of 0.02
 Li1B-O2B
 2 with sigma of 0.02
 O1B-Li1B
 2 with sigma of 0.02
 O3B-Li1B
 2 with sigma of 0.02
 O2A-Li1A
 1.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C41A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C39A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C207) \\sim Ueq, Uanis(C206) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C67B) \\sim Ueq, Uanis(C72B) \\sim Ueq, Uanis(C71B) \\sim Ueq,
Uanis(C70B) \\sim Ueq, Uanis(C69B) \\sim Ueq, Uanis(C68B) \\sim Ueq,
Uanis(C61B) \\sim Ueq, Uanis(C66B) \\sim Ueq, Uanis(C65B) \\sim Ueq,
Uanis(C64B) \\sim Ueq, Uanis(C63B) \\sim Ueq, Uanis(C62B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(C96B) \\sim Ueq, Uanis(C96A) \\sim Ueq, Uanis(C92B)
\\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C93A) \\sim Ueq, Uanis(C93B) \\sim Ueq,
Uanis(C94A) \\sim Ueq, Uanis(C95B) \\sim Ueq, Uanis(C94B) \\sim Ueq,
Uanis(C95A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83)
\\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uiso(Li1B) = Uiso(Li1A)
Uiso(O4A) = Uiso(O4B)
Uiso(C124) = Uiso(C223)
Uiso(C122) = Uiso(C222)
Uiso(C121) = Uiso(C221)
4. Others
 Fixed Sof: C19B(0.5) C20B(0.5) H20B(0.5) C21B(0.5) H21B(0.5) C22B(0.5)
 H22B(0.5) C23B(0.5) H23B(0.5) C24B(0.5) H24B(0.5) C37B(0.5) C38B(0.5)
 H38B(0.5) C39B(0.5) H39B(0.5) C40B(0.5) H40B(0.5) C41B(0.5) H41B(0.5)
 C42B(0.5) H42B(0.5) C55B(0.5) C60B(0.5) H60B(0.5) C59B(0.5) H59B(0.5)
 C58B(0.5) H58B(0.5) C57B(0.5) H57B(0.5) C56B(0.5) H56B(0.5) C67B(0.5)
 C72B(0.5) H72B(0.5) C71B(0.5) H71B(0.5) C70B(0.5) H70B(0.5) C69B(0.5)
 H69B(0.5) C68B(0.5) H68B(0.5) C61B(0.5) C66B(0.5) H66B(0.5) C65B(0.5)
 H65B(0.5) C64B(0.5) H64B(0.5) C63B(0.5) H63B(0.5) C62B(0.5) H62B(0.5)
 C91A(0.5) C92A(0.5) H92A(0.5) C93A(0.5) H93A(0.5) C94A(0.5) H94A(0.5)
 C95A(0.5) H95A(0.5) C96A(0.5) H96A(0.5) C203(0.5) C204(0.5) H204(0.5)
 C205(0.5) H205(0.5) C206(0.5) H206(0.5) C207(0.5) H207(0.5) C208(0.5)
 H208(0.5) C37A(0.5) C42A(0.5) H42A(0.5) C41A(0.5) H41A(0.5) C40A(0.5)
 H40A(0.5) C39A(0.5) H39A(0.5) C38A(0.5) H38A(0.5) C67A(0.5) C72A(0.5)
 H72A(0.5) C71A(0.5) H71A(0.5) C70A(0.5) H70A(0.5) C69A(0.5) H69A(0.5)
 C68A(0.5) H68A(0.5) C19A(0.5) C24A(0.5) H24A(0.5) C23A(0.5) H23A(0.5)
 C22A(0.5) H22A(0.5) C21A(0.5) H21A(0.5) C20A(0.5) H20A(0.5) C61A(0.5)
 C66A(0.5) H66A(0.5) C65A(0.5) H65A(0.5) C64A(0.5) H64A(0.5) C63A(0.5)
 H63A(0.5) C62A(0.5) H62A(0.5) C55A(0.5) C60A(0.5) H60A(0.5) C59A(0.5)
 H59A(0.5) C58A(0.5) H58A(0.5) C57A(0.5) H57A(0.5) C56A(0.5) H56A(0.5)
 C103(0.5) C108(0.5) H108(0.5) C107(0.5) H107(0.5) C106(0.5) H106(0.5)
 C105(0.5) H105(0.5) C104(0.5) H104(0.5) Li1A(0.5) H6a(0.5) H6b(0.5) C91B(0.5)
 C92B(0.5) H92B(0.5) C93B(0.5) H93B(0.5) C94B(0.5) H94B(0.5) C95B(0.5)
 H95B(0.5) C96B(0.5) H96B(0.5) O1A(0.5) C109(0.5) H10a(0.5) H10b(0.5) C110(0.5)
 H11a(0.5) H11b(0.5) C111(0.5) H11c(0.5) H11d(0.5) C112(0.5) H11e(0.5)
 H11f(0.5) O2A(0.5) C113(0.5) H11g(0.5) H11h(0.5) C114(0.5) H11i(0.5) H11j(0.5)
 C115(0.5) H11k(0.5) H11l(0.5) C116(0.5) H11m(0.5) H11n(0.5) O3A(0.5) C117(0.5)
 H11o(0.5) H11p(0.5) C118(0.5) H11q(0.5) H11r(0.5) C119(0.5) H11s(0.5)
 H11t(0.5) C120(0.5) H12a(0.5) H12b(0.5) Li1B(0.5) O4A(0.5) C123(0.5) H12c(0.5)
 H12d(0.5) C124(0.5) H12e(0.5) H12f(0.5) C122(0.5) H12g(0.5) H12h(0.5)
 C121(0.5) H12i(0.5) H12j(0.5) O1B(0.5) C209(0.5) H20c(0.5) H20d(0.5) C210(0.5)
 H21c(0.5) H21d(0.5) C211(0.5) H21e(0.5) H21f(0.5) C212(0.5) H21g(0.5)
 H21h(0.5) O2B(0.5) C213(0.5) H21i(0.5) H21j(0.5) C214(0.5) H21k(0.5) H21l(0.5)
 C215(0.5) H21m(0.5) H21n(0.5) C216(0.5) H21o(0.5) H21p(0.5) O3B(0.5) C217(0.5)
 H21q(0.5) H21r(0.5) C218(0.5) H21s(0.5) H21t(0.5) C219(0.5) H21u(0.5)
 H21v(0.5) C220(0.5) H22c(0.5) H22d(0.5) O4B(0.5) C221(0.5) H22e(0.5) H22f(0.5)
 C222(0.5) H22g(0.5) H22h(0.5) C223(0.5) H22i(0.5) H22j(0.5) C224(0.5)
 H22k(0.5) H22l(0.5)
 Fixed Uiso: C123(0.25) C224(0.25)
5.a Riding coordinates:
 N5(H5), N6(H6b)
5.b Free rotating group:
 O1A(C109,C110,C111,C112), O2A(C113,C114,C115,C116), O3A(C117,C118,C119,C120,
 Li1B), O4A(C123,C124,C122,C121), O1B(C209,C210,C211,C212), O2B(C213,C214,C215,
 C216), O3B(C217,C218,C219,C220), O4B(C221,C222,C223,C224)
5.c Secondary CH2 refined with riding coordinates:
 C109(H10a,H10b), C110(H11a,H11b), C111(H11c,H11d), C112(H11e,H11f), C113(H11g,
 H11h), C114(H11i,H11j), C115(H11k,H11l), C116(H11m,H11n), C117(H11o,H11p),
 C118(H11q,H11r), C119(H11s,H11t), C120(H12a,H12b), C123(H12c,H12d), C124(H12e,
 H12f), C122(H12g,H12h), C121(H12i,H12j), C209(H20c,H20d), C210(H21c,H21d),
 C211(H21e,H21f), C212(H21g,H21h), C213(H21i,H21j), C214(H21k,H21l), C215(H21m,
 H21n), C216(H21o,H21p), C217(H21q,H21r), C218(H21s,H21t), C219(H21u,H21v),
 C220(H22c,H22d), C221(H22e,H22f), C222(H22g,H22h), C223(H22i,H22j), C224(H22k,
 H22l)
5.d Aromatic/amide H refined with riding coordinates:
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C2(H2), C3(H3), C4(H4),
 C5(H5a), C6(H6), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C38B(H38B), C39B(H39B), C40B(H40B),
 C41B(H41B), C42B(H42B), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C60B(H60B), C59B(H59B), C58B(H58B), C57B(H57B), C56B(H56B), C72B(H72B),
 C71B(H71B), C70B(H70B), C69B(H69B), C68B(H68B), C66B(H66B), C65B(H65B),
 C64B(H64B), C63B(H63B), C62B(H62B), C74(H74), C75(H75), C76(H76), C77(H77),
 C78(H78), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C92A(H92A),
 C93A(H93A), C94A(H94A), C95A(H95A), C96A(H96A), C98(H98), C99(H99), C100(H100),
  C101(H101), C102(H102), C204(H204), C205(H205), C206(H206), C207(H207),
 C208(H208), C42A(H42A), C41A(H41A), C40A(H40A), C39A(H39A), C38A(H38A),
 C72A(H72A), C71A(H71A), C70A(H70A), C69A(H69A), C68A(H68A), C24A(H24A),
 C23A(H23A), C22A(H22A), C21A(H21A), C20A(H20A), C66A(H66A), C65A(H65A),
 C64A(H64A), C63A(H63A), C62A(H62A), C60A(H60A), C59A(H59A), C58A(H58A),
 C57A(H57A), C56A(H56A), C108(H108), C107(H107), C106(H106), C105(H105),
 C104(H104), N6(H6a), C92B(H92B), C93B(H93B), C94B(H94B), C95B(H95B),
 C96B(H96B), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84)
5.e Fitted hexagon refined as free rotating group:
 C19B(C20B,C21B,C22B,C23B,C24B), C55B(C60B,C59B,C58B,C57B,C56B), C67B(C72B,
 C71B,C70B,C69B,C68B), C61B(C66B,C65B,C64B,C63B,C62B), C91A(C92A,C93A,C94A,C95A,
 C96A), C203(C204,C205,C206,C207,C208), C103(C108,C107,C106,C105,C104),
 C91B(C92B,C93B,C94B,C95B,C96B), C79(C80,C81,C82,C83,C84)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.13455(2) 0.76335(2) -0.08326(2) 0.04772(10) Uani 1 1 d . . . . .
Pd2 Pd 0.34958(2) 0.72858(3) 0.03965(2) 0.05617(11) Uani 1 1 d . . . . .
Lu1 Lu 0.24064(2) 0.78059(2) -0.01632(2) 0.04726(7) Uani 1 1 d . . . . .
P1 P 0.14876(4) 0.65110(9) -0.02519(4) 0.0495(3) Uani 1 1 d . . . . .
P2 P 0.16403(5) 0.90908(9) -0.08579(5) 0.0523(3) Uani 1 1 d . . . . .
P3 P 0.33224(5) 0.68126(9) -0.03860(5) 0.0535(3) Uani 1 1 d . . . . .
P4 P 0.32139(5) 0.84813(13) 0.07546(6) 0.0698(4) Uani 1 1 d . . . . .
P5 P 0.06433(5) 0.74383(10) -0.14900(5) 0.0575(3) Uani 1 1 d . . . . .
P6 P 0.41685(6) 0.65739(14) 0.09259(6) 0.0737(4) Uani 1 1 d . . . . .
N1 N 0.20236(14) 0.6685(3) 0.01552(14) 0.0532(9) Uani 1 1 d . . . . .
N2 N 0.22442(15) 0.9112(3) -0.06154(17) 0.0581(10) Uani 1 1 d . . . . .
N3 N 0.27541(15) 0.7087(3) -0.06850(15) 0.0517(9) Uani 1 1 d . . . . .
N4 N 0.26115(16) 0.8623(4) 0.05382(17) 0.0660(12) Uani 1 1 d . . . . .
N5 N 0.0802(2) 0.7544(4) -0.20110(17) 0.0715(12) Uani 1 1 d . . . . .
H5 H 0.0948 0.8080 -0.1999 0.086 Uiso 1 1 d R . . . .
C49 C 0.37825(19) 0.7340(4) -0.0657(2) 0.0599(12) Uani 1 1 d . . . . .
C50 C 0.3873(2) 0.7039(5) -0.1081(2) 0.0709(15) Uani 1 1 d . . . . .
H50 H 0.3700 0.6522 -0.1245 0.085 Uiso 1 1 calc R . . . .
C51 C 0.4219(3) 0.7496(6) -0.1268(3) 0.086(2) Uani 1 1 d . . . . .
H51 H 0.4276 0.7291 -0.1559 0.103 Uiso 1 1 calc R . . . .
C52 C 0.4470(2) 0.8224(6) -0.1034(3) 0.089(2) Uani 1 1 d . . . . .
H52 H 0.4706 0.8523 -0.1160 0.107 Uiso 1 1 calc R . . . .
C53 C 0.4387(2) 0.8539(6) -0.0610(3) 0.0859(19) Uani 1 1 d . . . . .
H53 H 0.4562 0.9055 -0.0448 0.103 Uiso 1 1 calc R . . . .
C54 C 0.4045(2) 0.8095(4) -0.0424(2) 0.0662(14) Uani 1 1 d . . . . .
H54 H 0.3990 0.8309 -0.0134 0.079 Uiso 1 1 calc R . . . .
C1 C 0.2181(2) 0.6272(5) 0.0609(2) 0.0684(15) Uani 1 1 d . . . . .
C2 C 0.1900(3) 0.6281(7) 0.0936(2) 0.099(3) Uani 1 1 d . . . . .
H2 H 0.1581 0.6545 0.0850 0.118 Uiso 1 1 calc R . . . .
C3 C 0.2095(4) 0.5892(10) 0.1397(3) 0.136(5) Uani 1 1 d . . . . .
H3 H 0.1907 0.5907 0.1622 0.164 Uiso 1 1 calc R . . . .
C4 C 0.2550(4) 0.5497(10) 0.1524(3) 0.152(5) Uani 1 1 d . . . . .
H4 H 0.2669 0.5213 0.1828 0.183 Uiso 1 1 calc R . . . .
C5 C 0.2833(3) 0.5509(8) 0.1214(3) 0.112(3) Uani 1 1 d . . . . .
H5A H 0.3153 0.5252 0.1307 0.135 Uiso 1 1 calc R . . . .
C6 C 0.2655(2) 0.5895(5) 0.0764(2) 0.0807(18) Uani 1 1 d . . . . .
H6 H 0.2860 0.5905 0.0554 0.097 Uiso 1 1 calc R . . . .
C25 C 0.15243(19) 0.9531(4) -0.1477(2) 0.0599(12) Uani 1 1 d . . . . .
C26 C 0.1201(3) 1.0219(5) -0.1693(3) 0.0844(19) Uani 1 1 d . . . . .
H26 H 0.1036 1.0561 -0.1505 0.101 Uiso 1 1 calc R . . . .
C27 C 0.1112(3) 1.0416(6) -0.2170(3) 0.109(3) Uani 1 1 d . . . . .
H27 H 0.0890 1.0895 -0.2305 0.130 Uiso 1 1 calc R . . . .
C28 C 0.1336(3) 0.9943(6) -0.2454(3) 0.098(2) Uani 1 1 d . . . . .
H28 H 0.1271 1.0083 -0.2786 0.118 Uiso 1 1 calc R . . . .
C29 C 0.1657(3) 0.9263(6) -0.2252(3) 0.0844(19) Uani 1 1 d . . . . .
H29 H 0.1821 0.8929 -0.2443 0.101 Uiso 1 1 calc R . . . .
C30 C 0.1745(2) 0.9054(5) -0.1777(2) 0.0719(15) Uani 1 1 d . . . . .
H30 H 0.1964 0.8567 -0.1647 0.086 Uiso 1 1 calc R . . . .
C7 C 0.09555(18) 0.6649(4) 0.00035(18) 0.0591(13) Uani 1 1 d . . . . .
C8 C 0.0727(3) 0.5918(5) 0.0176(2) 0.0810(18) Uani 1 1 d . . . . .
H8 H 0.0855 0.5313 0.0187 0.097 Uiso 1 1 calc R . . . .
C9 C 0.0306(3) 0.6093(7) 0.0334(3) 0.102(3) Uani 1 1 d . . . . .
H9 H 0.0145 0.5603 0.0446 0.122 Uiso 1 1 calc R . . . .
C10 C 0.0128(3) 0.6978(7) 0.0324(3) 0.101(3) Uani 1 1 d . . . . .
H10 H -0.0156 0.7092 0.0429 0.121 Uiso 1 1 calc R . . . .
C11 C 0.0351(3) 0.7681(6) 0.0169(3) 0.089(2) Uani 1 1 d . . . . .
H11 H 0.0229 0.8288 0.0170 0.107 Uiso 1 1 calc R . . . .
C12 C 0.0768(2) 0.7515(5) 0.0003(2) 0.0671(14) Uani 1 1 d . . . . .
H12 H 0.0920 0.8014 -0.0112 0.081 Uiso 1 1 calc R . . . .
C13 C 0.1462(2) 0.5272(4) -0.03834(18) 0.0571(12) Uani 1 1 d . . . . .
C14 C 0.1030(2) 0.4875(4) -0.0675(2) 0.0675(14) Uani 1 1 d . . . . .
H14 H 0.0750 0.5250 -0.0802 0.081 Uiso 1 1 calc R . . . .
C15 C 0.1007(3) 0.3943(5) -0.0782(3) 0.0866(19) Uani 1 1 d . . . . .
H15 H 0.0707 0.3684 -0.0967 0.104 Uiso 1 1 calc R . . . .
C16 C 0.1408(4) 0.3399(5) -0.0624(3) 0.096(2) Uani 1 1 d . . . . .
H16 H 0.1392 0.2765 -0.0706 0.116 Uiso 1 1 calc R . . . .
C17 C 0.1845(3) 0.3776(5) -0.0342(3) 0.099(2) Uani 1 1 d . . . . .
H17 H 0.2125 0.3397 -0.0225 0.119 Uiso 1 1 calc R . . . .
C18 C 0.1868(3) 0.4716(5) -0.0230(2) 0.0772(16) Uani 1 1 d . . . . .
H18 H 0.2169 0.4973 -0.0045 0.093 Uiso 1 1 calc R . . . .
C19B C 0.2559(5) 0.9817(9) -0.0751(4) 0.046(4) Uani 0.5 1 d . . P A 2
C20B C 0.3051(6) 0.9582(8) -0.0672(5) 0.063(5) Uani 0.5 1 d G . P A 2
H20B H 0.3157 0.8975 -0.0577 0.076 Uiso 0.5 1 calc R . P A 2
C21B C 0.3387(4) 1.0235(10) -0.0733(5) 0.070(5) Uani 0.5 1 d G . P A 2
H21B H 0.3723 1.0074 -0.0679 0.084 Uiso 0.5 1 calc R . P A 2
C22B C 0.3231(4) 1.1123(9) -0.0873(4) 0.072(4) Uani 0.5 1 d G . P A 2
H22B H 0.3461 1.1569 -0.0914 0.086 Uiso 0.5 1 calc R . P A 2
C23B C 0.2739(5) 1.1358(7) -0.0952(4) 0.065(4) Uani 0.5 1 d G . P A 2
H23B H 0.2633 1.1965 -0.1047 0.078 Uiso 0.5 1 calc R . P A 2
C24B C 0.2404(4) 1.0705(10) -0.0891(4) 0.053(3) Uani 0.5 1 d G . P A 2
H24B H 0.2068 1.0866 -0.0945 0.064 Uiso 0.5 1 calc R . P A 2
C31 C 0.1358(2) 0.9952(4) -0.0551(2) 0.0631(13) Uani 1 1 d . . . . .
C32 C 0.1643(3) 1.0436(5) -0.0173(3) 0.092(2) Uani 1 1 d . . . . .
H32 H 0.1990 1.0362 -0.0085 0.110 Uiso 1 1 calc R . . . .
C33 C 0.1433(3) 1.1032(7) 0.0085(4) 0.127(4) Uani 1 1 d . . . . .
H33 H 0.1635 1.1357 0.0350 0.152 Uiso 1 1 calc R . . . .
C34 C 0.0926(3) 1.1157(6) -0.0043(3) 0.099(2) Uani 1 1 d . . . . .
H34 H 0.0780 1.1571 0.0131 0.119 Uiso 1 1 calc R . . . .
C35 C 0.0639(3) 1.0676(5) -0.0424(3) 0.0845(19) Uani 1 1 d . . . . .
H35 H 0.0293 1.0758 -0.0515 0.101 Uiso 1 1 calc R . . . .
C36 C 0.0852(2) 1.0069(4) -0.0678(2) 0.0670(14) Uani 1 1 d . . . . .
H36 H 0.0650 0.9734 -0.0939 0.080 Uiso 1 1 calc R . . . .
C37B C 0.2558(17) 0.683(2) -0.1145(16) 0.060(7) Uani 0.5 1 d . . P B 2
C38B C 0.2092(14) 0.630(2) -0.1312(13) 0.071(6) Uani 0.5 1 d . . P B 2
H38B H 0.1953 0.6046 -0.1077 0.085 Uiso 0.5 1 calc R . P B 2
C39B C 0.1853(8) 0.6153(18) -0.1785(6) 0.092(6) Uani 0.5 1 d . . P B 2
H39B H 0.1561 0.5798 -0.1870 0.111 Uiso 0.5 1 calc R . P B 2
C40B C 0.2051(8) 0.6548(19) -0.2163(7) 0.091(6) Uani 0.5 1 d . . P B 2
H40B H 0.1892 0.6437 -0.2491 0.109 Uiso 0.5 1 calc R . P B 2
C41B C 0.2471(8) 0.7082(19) -0.2030(7) 0.083(6) Uani 0.5 1 d . . P B 2
H41B H 0.2611 0.7321 -0.2266 0.100 Uiso 0.5 1 calc R . P B 2
C42B C 0.2685(8) 0.7264(14) -0.1550(9) 0.063(4) Uani 0.5 1 d . . P B 2
H42B H 0.2938 0.7713 -0.1477 0.075 Uiso 0.5 1 calc R . P B 2
C43 C 0.3399(2) 0.5592(4) -0.0514(2) 0.0690(15) Uani 1 1 d . . . . .
C44 C 0.3004(3) 0.5022(5) -0.0618(3) 0.0860(19) Uani 1 1 d . . . . .
H44 H 0.2685 0.5260 -0.0646 0.103 Uiso 1 1 calc R . . . .
C45 C 0.3068(5) 0.4084(6) -0.0683(4) 0.132(4) Uani 1 1 d . . . . .
H45 H 0.2790 0.3691 -0.0764 0.159 Uiso 1 1 calc R . . . .
C46 C 0.3537(6) 0.3714(7) -0.0632(5) 0.157(5) Uani 1 1 d . . . . .
H46 H 0.3581 0.3073 -0.0665 0.188 Uiso 1 1 calc R . . . .
C47 C 0.3932(5) 0.4301(7) -0.0531(5) 0.146(5) Uani 1 1 d . . . . .
H47 H 0.4253 0.4069 -0.0501 0.175 Uiso 1 1 calc R . . . .
C48 C 0.3864(3) 0.5227(5) -0.0474(3) 0.097(2) Uani 1 1 d . . . . .
H48 H 0.4140 0.5626 -0.0405 0.117 Uiso 1 1 calc R . . . .
C55B C 0.2306(7) 0.8920(13) 0.0835(7) 0.090(11) Uani 0.5 1 d . . P C 2
C60B C 0.1817(7) 0.8649(14) 0.0688(8) 0.074(7) Uani 0.5 1 d G . P C 2
H60B H 0.1708 0.8239 0.0426 0.089 Uiso 0.5 1 calc R . P C 2
C59B C 0.1487(5) 0.8977(15) 0.0925(10) 0.17(2) Uani 0.5 1 d G . P C 2
H59B H 0.1152 0.8792 0.0825 0.201 Uiso 0.5 1 calc R . P C 2
C58B C 0.1646(6) 0.9577(14) 0.1310(9) 0.135(13) Uani 0.5 1 d G . P C 2
H58B H 0.1420 0.9801 0.1472 0.162 Uiso 0.5 1 calc R . P C 2
C57B C 0.2135(6) 0.9848(12) 0.1457(6) 0.136(13) Uani 0.5 1 d G . P C 2
H57B H 0.2243 1.0257 0.1719 0.164 Uiso 0.5 1 calc R . P C 2
C56B C 0.2465(5) 0.9520(12) 0.1220(7) 0.093(7) Uani 0.5 1 d G . P C 2
H56B H 0.2800 0.9705 0.1320 0.112 Uiso 0.5 1 calc R . P C 2
C67B C 0.3522(5) 0.9650(8) 0.0620(5) 0.062(5) Uani 0.5 1 d . U P D 2
C72B C 0.3255(4) 1.0437(10) 0.0445(5) 0.084(6) Uani 0.5 1 d G U P D 2
H72B H 0.2910 1.0447 0.0398 0.100 Uiso 0.5 1 calc R . P D 2
C71B C 0.3494(5) 1.1210(8) 0.0340(5) 0.106(7) Uani 0.5 1 d G U P D 2
H71B H 0.3312 1.1748 0.0220 0.127 Uiso 0.5 1 calc R . P D 2
C70B C 0.4000(5) 1.1196(8) 0.0410(6) 0.129(9) Uani 0.5 1 d G U P D 2
H70B H 0.4163 1.1724 0.0338 0.155 Uiso 0.5 1 calc R . P D 2
C69B C 0.4266(4) 1.0408(11) 0.0585(5) 0.096(6) Uani 0.5 1 d G U P D 2
H69B H 0.4612 1.0398 0.0632 0.115 Uiso 0.5 1 calc R . P D 2
C68B C 0.4028(5) 0.9635(8) 0.0690(5) 0.074(5) Uani 0.5 1 d G U P D 2
H68B H 0.4210 0.9097 0.0810 0.089 Uiso 0.5 1 calc R . P D 2
C61B C 0.3333(5) 0.8176(9) 0.1457(3) 0.063(5) Uani 0.5 1 d . U P D 2
C66B C 0.3011(4) 0.7590(8) 0.1597(4) 0.068(4) Uani 0.5 1 d G U P D 2
H66B H 0.2733 0.7349 0.1365 0.082 Uiso 0.5 1 calc R . P D 2
C65B C 0.3094(4) 0.7356(8) 0.2077(4) 0.085(5) Uani 0.5 1 d G U P D 2
H65B H 0.2874 0.6955 0.2173 0.102 Uiso 0.5 1 calc R . P D 2
C64B C 0.3500(5) 0.7708(9) 0.2417(3) 0.090(5) Uani 0.5 1 d G U P D 2
H64B H 0.3557 0.7548 0.2745 0.108 Uiso 0.5 1 calc R . P D 2
C63B C 0.3822(4) 0.8295(9) 0.2277(4) 0.094(7) Uani 0.5 1 d G U P D 2
H63B H 0.4099 0.8536 0.2509 0.113 Uiso 0.5 1 calc R . P D 2
C62B C 0.3738(5) 0.8529(9) 0.1797(5) 0.076(5) Uani 0.5 1 d G U P D 2
H62B H 0.3958 0.8930 0.1701 0.091 Uiso 0.5 1 calc R . P D 2
C73 C 0.0532(2) 0.7410(4) -0.2494(2) 0.0685(14) Uani 1 1 d . . . . .
C74 C 0.0020(3) 0.7312(4) -0.2643(2) 0.0744(16) Uani 1 1 d . . . . .
H74 H -0.0165 0.7335 -0.2415 0.089 Uiso 1 1 calc R . . . .
C75 C -0.0213(3) 0.7184(5) -0.3119(3) 0.086(2) Uani 1 1 d . . . . .
H75 H -0.0559 0.7102 -0.3215 0.104 Uiso 1 1 calc R . . . .
C76 C 0.0037(4) 0.7168(5) -0.3463(3) 0.094(2) Uani 1 1 d . . . . .
H76 H -0.0134 0.7090 -0.3791 0.113 Uiso 1 1 calc R . . . .
C77 C 0.0540(4) 0.7269(5) -0.3321(3) 0.097(3) Uani 1 1 d . . . . .
H77 H 0.0716 0.7259 -0.3556 0.117 Uiso 1 1 calc R . . . .
C78 C 0.0798(3) 0.7388(5) -0.2834(2) 0.0790(18) Uani 1 1 d . . . . .
H78 H 0.1145 0.7452 -0.2740 0.095 Uiso 1 1 calc R . . . .
C85 C 0.01853(19) 0.8339(4) -0.1516(2) 0.0616(12) Uani 1 1 d . . . . .
C86 C -0.0047(3) 0.8402(5) -0.1154(3) 0.0815(18) Uani 1 1 d . . . . .
H86 H 0.0008 0.7937 -0.0915 0.098 Uiso 1 1 calc R . . . .
C87 C -0.0358(3) 0.9125(6) -0.1130(3) 0.096(2) Uani 1 1 d . . . . .
H87 H -0.0515 0.9154 -0.0880 0.116 Uiso 1 1 calc R . . . .
C88 C -0.0436(3) 0.9804(6) -0.1476(3) 0.095(2) Uani 1 1 d . . . . .
H88 H -0.0653 1.0295 -0.1466 0.114 Uiso 1 1 calc R . . . .
C89 C -0.0206(3) 0.9782(5) -0.1831(3) 0.088(2) Uani 1 1 d . . . . .
H89 H -0.0256 1.0264 -0.2060 0.105 Uiso 1 1 calc R . . . .
C90 C 0.0108(3) 0.9040(4) -0.1858(2) 0.0728(15) Uani 1 1 d . . . . .
H90 H 0.0265 0.9018 -0.2108 0.087 Uiso 1 1 calc R . . . .
C91A C 0.4375(6) 0.6197(12) 0.1931(4) 0.084(6) Uani 0.5 1 d . . P E 1
C92A C 0.4160(5) 0.6135(12) 0.2306(6) 0.103(6) Uani 0.5 1 d G U P E 1
H92A H 0.3832 0.6342 0.2263 0.123 Uiso 0.5 1 calc R . P E 1
C93A C 0.4423(6) 0.5771(12) 0.2744(5) 0.132(8) Uani 0.5 1 d G U P E 1
H93A H 0.4276 0.5728 0.3000 0.158 Uiso 0.5 1 calc R . P E 1
C94A C 0.4902(6) 0.5468(12) 0.2807(4) 0.141(8) Uani 0.5 1 d G U P E 1
H94A H 0.5083 0.5219 0.3106 0.169 Uiso 0.5 1 calc R . P E 1
C95A C 0.5118(5) 0.5530(11) 0.2432(6) 0.130(7) Uani 0.5 1 d G U P E 1
H95A H 0.5446 0.5323 0.2475 0.155 Uiso 0.5 1 calc R . P E 1
C96A C 0.4855(6) 0.5895(11) 0.1994(5) 0.098(5) Uani 0.5 1 d G U P E 1
H96A H 0.5002 0.5937 0.1737 0.117 Uiso 0.5 1 calc R . P E 1
C97 C 0.4735(2) 0.7233(5) 0.0997(3) 0.0789(18) Uani 1 1 d . . . . .
C98 C 0.4916(3) 0.7366(5) 0.0597(3) 0.0855(19) Uani 1 1 d . . . . .
H98 H 0.4773 0.7042 0.0308 0.103 Uiso 1 1 calc R . . . .
C99 C 0.5298(3) 0.7958(7) 0.0620(4) 0.106(3) Uani 1 1 d . . . . .
H99 H 0.5427 0.8020 0.0353 0.127 Uiso 1 1 calc R . . . .
C100 C 0.5494(3) 0.8463(8) 0.1028(5) 0.126(3) Uani 1 1 d . . . . .
H100 H 0.5743 0.8904 0.1035 0.151 Uiso 1 1 calc R . . . .
C101 C 0.5325(3) 0.8326(9) 0.1429(4) 0.126(4) Uani 1 1 d . . . . .
H101 H 0.5474 0.8647 0.1717 0.152 Uiso 1 1 calc R . . . .
C102 C 0.4943(3) 0.7729(7) 0.1412(4) 0.107(3) Uani 1 1 d . . . . .
H102 H 0.4823 0.7656 0.1685 0.129 Uiso 1 1 calc R . . . .
C203 C 0.4334(8) 0.5344(9) 0.0738(7) 0.068(5) Uani 0.5 1 d . . P F 2
C204 C 0.4793(7) 0.5036(10) 0.0719(7) 0.089(7) Uani 0.5 1 d G . P F 2
H204 H 0.5065 0.5445 0.0789 0.107 Uiso 0.5 1 calc R . P F 2
C205 C 0.4854(5) 0.4129(11) 0.0597(7) 0.105(8) Uani 0.5 1 d G . P F 2
H205 H 0.5167 0.3918 0.0584 0.126 Uiso 0.5 1 calc R . P F 2
C206 C 0.4456(6) 0.3530(9) 0.0495(5) 0.102(6) Uani 0.5 1 d G U P F 2
H206 H 0.4498 0.2910 0.0412 0.123 Uiso 0.5 1 calc R . P F 2
C207 C 0.3997(5) 0.3839(12) 0.0514(5) 0.090(6) Uani 0.5 1 d G U P F 2
H207 H 0.3726 0.3430 0.0443 0.108 Uiso 0.5 1 calc R . P F 2
C208 C 0.3936(6) 0.4746(13) 0.0635(6) 0.079(6) Uani 0.5 1 d G . P F 2
H208 H 0.3623 0.4956 0.0648 0.095 Uiso 0.5 1 calc R . P F 2
C37A C 0.2530(16) 0.7073(18) -0.1203(13) 0.049(5) Uani 0.5 1 d . . P B 1
C42A C 0.2778(10) 0.7610(15) -0.1485(11) 0.070(5) Uani 0.5 1 d . . P B 1
H42A H 0.3056 0.7981 -0.1342 0.084 Uiso 0.5 1 calc R . P B 1
C41A C 0.2588(8) 0.7550(14) -0.1975(8) 0.085(6) Uani 0.5 1 d . U P B 1
H41A H 0.2725 0.7913 -0.2177 0.102 Uiso 0.5 1 calc R . P B 1
C40A C 0.2210(11) 0.6987(16) -0.2170(10) 0.084(6) Uani 0.5 1 d . U P B 1
H40A H 0.2104 0.6935 -0.2510 0.101 Uiso 0.5 1 calc R . P B 1
C39A C 0.1965(7) 0.6474(13) -0.1901(9) 0.073(5) Uani 0.5 1 d . U P B 1
H39A H 0.1693 0.6091 -0.2047 0.088 Uiso 0.5 1 calc R . P B 1
C38A C 0.2154(12) 0.6564(18) -0.1381(12) 0.063(5) Uani 0.5 1 d . . P B 1
H38A H 0.1999 0.6248 -0.1176 0.075 Uiso 0.5 1 calc R . P B 1
C67A C 0.3555(6) 0.9433(12) 0.0783(7) 0.070(4) Uani 0.5 1 d . . P D 1
C72A C 0.3328(7) 1.0287(11) 0.0653(10) 0.109(8) Uani 0.5 1 d . . P D 1
H72A H 0.2981 1.0332 0.0589 0.131 Uiso 0.5 1 calc R . P D 1
C71A C 0.3605(10) 1.1096(13) 0.0613(13) 0.180(15) Uani 0.5 1 d . . P D 1
H71A H 0.3445 1.1671 0.0531 0.217 Uiso 0.5 1 calc R . P D 1
C70A C 0.4100(8) 1.1020(13) 0.0696(12) 0.156(12) Uani 0.5 1 d . . P D 1
H70A H 0.4287 1.1553 0.0675 0.187 Uiso 0.5 1 calc R . P D 1
C69A C 0.4346(7) 1.0164(12) 0.0813(8) 0.102(6) Uani 0.5 1 d . . P D 1
H69A H 0.4692 1.0122 0.0865 0.122 Uiso 0.5 1 calc R . P D 1
C68A C 0.4068(6) 0.9379(12) 0.0850(7) 0.077(5) Uani 0.5 1 d . . P D 1
H68A H 0.4228 0.8803 0.0922 0.093 Uiso 0.5 1 calc R . P D 1
C19A C 0.2557(8) 0.9829(12) -0.0584(7) 0.069(5) Uani 0.5 1 d . . P A 1
C24A C 0.2427(8) 1.0762(16) -0.0699(9) 0.104(8) Uani 0.5 1 d . . P A 1
H24A H 0.2089 1.0929 -0.0793 0.124 Uiso 0.5 1 calc R . P A 1
C23A C 0.2769(9) 1.1416(14) -0.0679(11) 0.134(10) Uani 0.5 1 d . . P A 1
H23A H 0.2662 1.2036 -0.0733 0.161 Uiso 0.5 1 calc R . P A 1
C22A C 0.3276(9) 1.1234(15) -0.0584(12) 0.146(11) Uani 0.5 1 d . . P A 1
H22A H 0.3511 1.1706 -0.0569 0.176 Uiso 0.5 1 calc R . P A 1
C21A C 0.3406(8) 1.0315(17) -0.0512(11) 0.120(10) Uani 0.5 1 d . . P A 1
H21A H 0.3739 1.0136 -0.0459 0.145 Uiso 0.5 1 calc R . P A 1
C20A C 0.3056(8) 0.9669(13) -0.0519(10) 0.079(6) Uani 0.5 1 d . . P A 1
H20A H 0.3163 0.9049 -0.0474 0.095 Uiso 0.5 1 calc R . P A 1
C61A C 0.3342(6) 0.8523(12) 0.1370(5) 0.059(3) Uani 0.5 1 d . . P D 1
C66A C 0.3010(7) 0.8008(11) 0.1544(5) 0.068(4) Uani 0.5 1 d . . P D 1
H66A H 0.2733 0.7744 0.1322 0.082 Uiso 0.5 1 calc R . P D 1
C65A C 0.3074(8) 0.7867(13) 0.2038(6) 0.094(5) Uani 0.5 1 d . . P D 1
H65A H 0.2838 0.7539 0.2151 0.113 Uiso 0.5 1 calc R . P D 1
C64A C 0.3503(10) 0.8232(17) 0.2359(6) 0.113(7) Uani 0.5 1 d . . P D 1
H64A H 0.3561 0.8145 0.2694 0.136 Uiso 0.5 1 calc R . P D 1
C63A C 0.3854(8) 0.8737(19) 0.2179(7) 0.118(8) Uani 0.5 1 d . . P D 1
H63A H 0.4150 0.8951 0.2395 0.142 Uiso 0.5 1 calc R . P D 1
C62A C 0.3762(7) 0.8906(13) 0.1705(6) 0.082(4) Uani 0.5 1 d . . P D 1
H62A H 0.3981 0.9285 0.1594 0.098 Uiso 0.5 1 calc R . P D 1
C55A C 0.2309(8) 0.9172(17) 0.0760(8) 0.062(4) Uani 0.5 1 d . . P C 1
C60A C 0.1815(9) 0.8962(15) 0.0666(8) 0.069(6) Uani 0.5 1 d . . P C 1
H60A H 0.1681 0.8546 0.0411 0.083 Uiso 0.5 1 calc R . P C 1
C59A C 0.1501(7) 0.9306(19) 0.0911(8) 0.083(5) Uani 0.5 1 d . . P C 1
H59A H 0.1181 0.9065 0.0871 0.100 Uiso 0.5 1 calc R . P C 1
C58A C 0.1686(8) 1.0037(14) 0.1224(8) 0.088(6) Uani 0.5 1 d . . P C 1
H58A H 0.1480 1.0338 0.1386 0.105 Uiso 0.5 1 calc R . P C 1
C57A C 0.2161(8) 1.0315(13) 0.1295(7) 0.081(5) Uani 0.5 1 d . . P C 1
H57A H 0.2278 1.0818 0.1503 0.097 Uiso 0.5 1 calc R . P C 1
C56A C 0.2473(6) 0.9900(10) 0.1079(6) 0.061(4) Uani 0.5 1 d . . P C 1
H56A H 0.2804 1.0104 0.1145 0.073 Uiso 0.5 1 calc R . P C 1
C103 C 0.4346(9) 0.5452(10) 0.0874(8) 0.074(6) Uani 0.5 1 d . . P F 1
C108 C 0.3986(6) 0.4775(13) 0.0796(7) 0.087(7) Uani 0.5 1 d G . P F 1
H108 H 0.3658 0.4933 0.0787 0.104 Uiso 0.5 1 calc R . P F 1
C107 C 0.4107(5) 0.3867(12) 0.0732(5) 0.097(6) Uani 0.5 1 d G . P F 1
H107 H 0.3861 0.3405 0.0679 0.117 Uiso 0.5 1 calc R . P F 1
C106 C 0.4587(5) 0.3636(10) 0.0746(6) 0.102(6) Uani 0.5 1 d G . P F 1
H106 H 0.4669 0.3016 0.0703 0.122 Uiso 0.5 1 calc R . P F 1
C105 C 0.4946(5) 0.4312(13) 0.0824(7) 0.113(8) Uani 0.5 1 d G . P F 1
H105 H 0.5274 0.4154 0.0834 0.135 Uiso 0.5 1 calc R . P F 1
C104 C 0.4826(8) 0.5220(12) 0.0888(8) 0.091(7) Uani 0.5 1 d G . P F 1
H104 H 0.5072 0.5682 0.0941 0.110 Uiso 0.5 1 calc R . P F 1
Li1A Li 0.7371(15) 0.733(2) 0.2644(9) 0.29(3) Uiso 0.5 1 d D . P G 1
N6 N 0.4106(2) 0.6486(5) 0.1485(2) 0.0961(19) Uani 1 1 d . U . . .
H6A H 0.3815 0.6684 0.1494 0.115 Uiso 0.5 1 calc R . P E 1
H6B H 0.3794 0.6398 0.1466 0.115 Uiso 0.5 1 d R . P E 2
C91B C 0.4413(6) 0.5880(12) 0.1874(5) 0.097(7) Uani 0.5 1 d . . P E 2
C92B C 0.4242(5) 0.5814(12) 0.2278(6) 0.109(7) Uani 0.5 1 d G U P E 2
H92B H 0.3930 0.6061 0.2273 0.130 Uiso 0.5 1 calc R . P E 2
C93B C 0.4527(6) 0.5386(11) 0.2688(5) 0.111(6) Uani 0.5 1 d G U P E 2
H93B H 0.4410 0.5341 0.2965 0.133 Uiso 0.5 1 calc R . P E 2
C94B C 0.4983(6) 0.5024(12) 0.2695(5) 0.135(8) Uani 0.5 1 d G U P E 2
H94B H 0.5178 0.4732 0.2976 0.162 Uiso 0.5 1 calc R . P E 2
C95B C 0.5154(5) 0.5091(11) 0.2291(6) 0.128(7) Uani 0.5 1 d G U P E 2
H95B H 0.5466 0.4843 0.2296 0.154 Uiso 0.5 1 calc R . P E 2
C96B C 0.4869(6) 0.5519(11) 0.1880(5) 0.100(5) Uani 0.5 1 d G U P E 2
H96B H 0.4985 0.5564 0.1604 0.120 Uiso 0.5 1 calc R . P E 2
C79 C 0.02854(18) 0.6369(3) -0.15871(18) 0.0826(19) Uani 1 1 d . . . . .
C80 C -0.0119(2) 0.6216(4) -0.1413(2) 0.108(3) Uani 1 1 d G U . . .
H80 H -0.0241 0.6697 -0.1257 0.129 Uiso 1 1 calc R . . . .
C81 C -0.03443(19) 0.5360(4) -0.1468(2) 0.131(3) Uani 1 1 d G U . . .
H81 H -0.0621 0.5255 -0.1350 0.157 Uiso 1 1 calc R . . . .
C82 C -0.0166(2) 0.4656(3) -0.1697(2) 0.122(3) Uani 1 1 d G U . . .
H82 H -0.0320 0.4071 -0.1735 0.147 Uiso 1 1 calc R . . . .
C83 C 0.0238(3) 0.4809(3) -0.1871(2) 0.124(3) Uani 1 1 d G U . . .
H83 H 0.0361 0.4328 -0.2028 0.149 Uiso 1 1 calc R . . . .
C84 C 0.04640(19) 0.5665(4) -0.18161(18) 0.102(2) Uani 1 1 d G U . . .
H84 H 0.0740 0.5770 -0.1935 0.123 Uiso 1 1 calc R . . . .
O1A O 0.8130(6) 0.7136(9) 0.2416(6) 0.150(6) Uiso 0.5 1 d . . P G 1
C109 C 0.8581(6) 0.6695(13) 0.2668(5) 0.153(9) Uiso 0.5 1 d G . P G 1
H10A H 0.8556 0.6441 0.2976 0.183 Uiso 0.5 1 calc R . P G 1
H10B H 0.8857 0.7139 0.2733 0.183 Uiso 0.5 1 calc R . P G 1
C110 C 0.8665(7) 0.5922(12) 0.2340(7) 0.161(9) Uiso 0.5 1 d G . P G 1
H11A H 0.8500 0.5347 0.2391 0.193 Uiso 0.5 1 calc R . P G 1
H11B H 0.9020 0.5802 0.2388 0.193 Uiso 0.5 1 calc R . P G 1
C111 C 0.8427(7) 0.6330(13) 0.1841(5) 0.142(8) Uiso 0.5 1 d G . P G 1
H11C H 0.8652 0.6759 0.1742 0.171 Uiso 0.5 1 calc R . P G 1
H11D H 0.8325 0.5842 0.1596 0.171 Uiso 0.5 1 calc R . P G 1
C112 C 0.7984(6) 0.6832(13) 0.1923(5) 0.196(13) Uiso 0.5 1 d G . P G 1
H11E H 0.7894 0.7363 0.1704 0.235 Uiso 0.5 1 calc R . P G 1
H11F H 0.7698 0.6414 0.1867 0.235 Uiso 0.5 1 calc R . P G 1
O2A O 0.7189(5) 0.8380(6) 0.2251(4) 0.128(4) Uiso 0.5 1 d D . P G 1
C113 C 0.7480(3) 0.9205(8) 0.2291(4) 0.090(4) Uiso 0.5 1 d G . P G 1
H11G H 0.7751 0.9115 0.2142 0.108 Uiso 0.5 1 calc R . P G 1
H11H H 0.7621 0.9371 0.2632 0.108 Uiso 0.5 1 calc R . P G 1
C114 C 0.7130(5) 0.9960(7) 0.2028(5) 0.090(4) Uiso 0.5 1 d G . P G 1
H11I H 0.7233 1.0573 0.2168 0.107 Uiso 0.5 1 calc R . P G 1
H11J H 0.7109 0.9970 0.1682 0.107 Uiso 0.5 1 calc R . P G 1
C115 C 0.6644(4) 0.9657(11) 0.2115(8) 0.173(11) Uiso 0.5 1 d G . P G 1
H11K H 0.6622 0.9850 0.2436 0.207 Uiso 0.5 1 calc R . P G 1
H11L H 0.6359 0.9905 0.1867 0.207 Uiso 0.5 1 calc R . P G 1
C116 C 0.6677(4) 0.8610(11) 0.2080(7) 0.156(9) Uiso 0.5 1 d G . P G 1
H11M H 0.6488 0.8309 0.2279 0.188 Uiso 0.5 1 calc R . P G 1
H11N H 0.6542 0.8407 0.1743 0.188 Uiso 0.5 1 calc R . P G 1
O3A O 0.6987(4) 0.6257(10) 0.2365(5) 0.199(9) Uiso 0.5 1 d . . P G 1
C117 C 0.6478(5) 0.6017(12) 0.2272(6) 0.26(2) Uiso 0.5 1 d G . P G 1
H11O H 0.6268 0.6568 0.2179 0.317 Uiso 0.5 1 calc R . P G 1
H11P H 0.6413 0.5743 0.2561 0.317 Uiso 0.5 1 calc R . P G 1
C118 C 0.6369(6) 0.5318(13) 0.1860(7) 0.140(8) Uiso 0.5 1 d G . P G 1
H11Q H 0.6105 0.4888 0.1880 0.168 Uiso 0.5 1 calc R . P G 1
H11R H 0.6277 0.5626 0.1544 0.168 Uiso 0.5 1 calc R . P G 1
C119 C 0.6864(7) 0.4825(11) 0.1949(6) 0.165(10) Uiso 0.5 1 d G . P G 1
H11S H 0.6905 0.4543 0.1652 0.198 Uiso 0.5 1 calc R . P G 1
H11T H 0.6904 0.4347 0.2200 0.198 Uiso 0.5 1 calc R . P G 1
C120 C 0.7224(6) 0.5622(14) 0.2118(8) 0.248(19) Uiso 0.5 1 d G . P G 1
H12A H 0.7535 0.5396 0.2337 0.298 Uiso 0.5 1 calc R . P G 1
H12B H 0.7298 0.5926 0.1841 0.298 Uiso 0.5 1 calc R . P G 1
Li1B Li 0.6913(7) 0.7895(13) 0.2990(7) 0.29(3) Uiso 0.5 1 d DG . P G 2
O4A O 0.7697(13) 0.758(2) 0.3337(8) 0.281(9) Uiso 0.5 1 d D . P G 1
C123 C 0.8136(9) 0.783(2) 0.3703(12) 0.250 Uiso 0.5 1 d G . P G 1
H12C H 0.8322 0.8306 0.3580 0.300 Uiso 0.5 1 calc R . P G 1
H12D H 0.8351 0.7293 0.3807 0.300 Uiso 0.5 1 calc R . P G 1
C124 C 0.7965(11) 0.822(2) 0.4123(9) 0.210(10) Uiso 0.5 1 d G . P G 1
H12E H 0.7892 0.8883 0.4084 0.252 Uiso 0.5 1 calc R . P G 1
H12F H 0.8213 0.8112 0.4433 0.252 Uiso 0.5 1 calc R . P G 1
C122 C 0.7496(12) 0.765(2) 0.4082(10) 0.254(14) Uiso 0.5 1 d G . P G 1
H12G H 0.7574 0.7040 0.4230 0.304 Uiso 0.5 1 calc R . P G 1
H12H H 0.7268 0.7976 0.4232 0.304 Uiso 0.5 1 calc R . P G 1
C121 C 0.7283(9) 0.759(2) 0.3537(11) 0.223(12) Uiso 0.5 1 d G . P G 1
H12I H 0.7089 0.7015 0.3450 0.268 Uiso 0.5 1 calc R . P G 1
H12J H 0.7068 0.8117 0.3414 0.268 Uiso 0.5 1 calc R . P G 1
O1B O 0.6152(5) 0.7816(11) 0.2943(5) 0.135(5) Uiso 0.5 1 d D . P G 2
C209 C 0.5770(7) 0.7132(11) 0.2843(9) 0.26(2) Uiso 0.5 1 d G . P G 2
H20C H 0.5905 0.6525 0.2965 0.314 Uiso 0.5 1 calc R . P G 2
H20D H 0.5616 0.7082 0.2493 0.314 Uiso 0.5 1 calc R . P G 2
C210 C 0.5392(7) 0.7450(18) 0.3097(10) 0.202(14) Uiso 0.5 1 d G . P G 2
H21C H 0.5477 0.7231 0.3433 0.242 Uiso 0.5 1 calc R . P G 2
H21D H 0.5058 0.7239 0.2927 0.242 Uiso 0.5 1 calc R . P G 2
C211 C 0.5437(7) 0.8500(17) 0.3073(10) 0.242(17) Uiso 0.5 1 d G . P G 2
H21E H 0.5247 0.8742 0.2758 0.291 Uiso 0.5 1 calc R . P G 2
H21F H 0.5326 0.8806 0.3330 0.291 Uiso 0.5 1 calc R . P G 2
C212 C 0.5989(7) 0.8617(11) 0.3148(8) 0.177(11) Uiso 0.5 1 d G . P G 2
H21G H 0.6057 0.9181 0.2986 0.213 Uiso 0.5 1 calc R . P G 2
H21H H 0.6161 0.8663 0.3494 0.213 Uiso 0.5 1 calc R . P G 2
O2B O 0.6952(7) 0.8710(12) 0.2422(6) 0.158(6) Uiso 0.5 1 d D . P G 2
C213 C 0.6550(6) 0.930(2) 0.2189(10) 0.203(15) Uiso 0.5 1 d G . P G 2
H21I H 0.6367 0.9495 0.2418 0.243 Uiso 0.5 1 calc R . P G 2
H21J H 0.6321 0.8974 0.1919 0.243 Uiso 0.5 1 calc R . P G 2
C214 C 0.6775(13) 1.0134(15) 0.2006(11) 0.216(15) Uiso 0.5 1 d G . P G 2
H21K H 0.6546 1.0398 0.1715 0.259 Uiso 0.5 1 calc R . P G 2
H21L H 0.6871 1.0616 0.2254 0.259 Uiso 0.5 1 calc R . P G 2
C215 C 0.7226(13) 0.971(2) 0.1895(13) 0.33(3) Uiso 0.5 1 d G . P G 2
H21M H 0.7483 1.0170 0.1903 0.401 Uiso 0.5 1 calc R . P G 2
H21N H 0.7137 0.9395 0.1579 0.401 Uiso 0.5 1 calc R . P G 2
C216 C 0.7390(7) 0.901(2) 0.2307(13) 0.55(7) Uiso 0.5 1 d G . P G 2
H21O H 0.7559 0.8484 0.2207 0.664 Uiso 0.5 1 calc R . P G 2
H21P H 0.7618 0.9306 0.2589 0.664 Uiso 0.5 1 calc R . P G 2
O3B O 0.6750(9) 0.6690(15) 0.2442(8) 0.225(10) Uiso 0.5 1 d D . P G 2
C217 C 0.6426(10) 0.6631(19) 0.1962(10) 0.238(17) Uiso 0.5 1 d G . P G 2
H21Q H 0.6442 0.7203 0.1782 0.286 Uiso 0.5 1 calc R . P G 2
H21R H 0.6083 0.6537 0.1971 0.286 Uiso 0.5 1 calc R . P G 2
C218 C 0.6602(15) 0.581(2) 0.1722(7) 0.52(7) Uiso 0.5 1 d G . P G 2
H21S H 0.6861 0.5995 0.1570 0.627 Uiso 0.5 1 calc R . P G 2
H21T H 0.6327 0.5521 0.1479 0.627 Uiso 0.5 1 calc R . P G 2
C219 C 0.6806(11) 0.5172(13) 0.2153(12) 0.213(15) Uiso 0.5 1 d G . P G 2
H21U H 0.6541 0.4818 0.2233 0.256 Uiso 0.5 1 calc R . P G 2
H21V H 0.7054 0.4742 0.2093 0.256 Uiso 0.5 1 calc R . P G 2
C220 C 0.7041(9) 0.5863(19) 0.2549(9) 0.223(17) Uiso 0.5 1 d G . P G 2
H22C H 0.7038 0.5619 0.2866 0.268 Uiso 0.5 1 calc R . P G 2
H22D H 0.7385 0.5989 0.2551 0.268 Uiso 0.5 1 calc R . P G 2
O4B O 0.7645(8) 0.785(2) 0.3395(11) 0.281(9) Uiso 0.5 1 d D . P G 2
C221 C 0.8108(11) 0.772(2) 0.3287(9) 0.223(12) Uiso 0.5 1 d G . P G 2
H22E H 0.8081 0.7914 0.2953 0.268 Uiso 0.5 1 calc R . P G 2
H22F H 0.8211 0.7073 0.3326 0.268 Uiso 0.5 1 calc R . P G 2
C222 C 0.8482(7) 0.833(2) 0.3641(11) 0.254(14) Uiso 0.5 1 d G . P G 2
H22G H 0.8484 0.8964 0.3518 0.304 Uiso 0.5 1 calc R . P G 2
H22H H 0.8817 0.8071 0.3713 0.304 Uiso 0.5 1 calc R . P G 2
C223 C 0.8281(11) 0.830(2) 0.4083(8) 0.210(10) Uiso 0.5 1 d G . P G 2
H22I H 0.8384 0.7735 0.4273 0.252 Uiso 0.5 1 calc R . P G 2
H22J H 0.8389 0.8844 0.4292 0.252 Uiso 0.5 1 calc R . P G 2
C224 C 0.7725(9) 0.832(2) 0.3848(12) 0.250 Uiso 0.5 1 d G . P G 2
H22K H 0.7550 0.7998 0.4054 0.300 Uiso 0.5 1 calc R . P G 2
H22L H 0.7604 0.8956 0.3798 0.300 Uiso 0.5 1 calc R . P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Lu1 3.1063(4) . ?
Pd1 P1 2.3025(13) . ?
Pd1 P2 2.2888(13) . ?
Pd1 P5 2.3636(14) . ?
Pd2 Lu1 3.1574(4) . ?
Pd2 P3 2.2939(14) . ?
Pd2 P4 2.2813(15) . ?
Pd2 P6 2.3350(17) . ?
Lu1 P1 3.1658(12) . ?
Lu1 P2 3.1409(13) . ?
Lu1 P3 3.1878(12) . ?
Lu1 P4 3.1525(14) . ?
Lu1 N1 2.290(4) . ?
Lu1 N2 2.285(4) . ?
Lu1 N3 2.276(4) . ?
Lu1 N4 2.291(4) . ?
P1 N1 1.666(4) . ?
P1 C7 1.864(5) . ?
P1 C13 1.841(6) . ?
P2 N2 1.661(4) . ?
P2 C25 1.851(6) . ?
P2 C31 1.842(5) . ?
P3 N3 1.653(4) . ?
P3 C49 1.864(5) . ?
P3 C43 1.841(6) . ?
P4 N4 1.660(5) . ?
P4 C67B 1.998(10) . ?
P4 C61B 2.023(9) . ?
P4 C67A 1.678(17) . ?
P4 C61A 1.723(15) . ?
P5 N5 1.700(5) . ?
P5 C85 1.831(6) . ?
P5 C79 1.837(4) . ?
P6 C97 1.831(7) . ?
P6 C203 1.966(11) . ?
P6 C103 1.729(13) . ?
P6 N6 1.684(6) . ?
N1 C1 1.404(7) . ?
N2 C19B 1.482(10) . ?
N2 C19A 1.356(19) . ?
N3 C37B 1.35(5) . ?
N3 C37A 1.46(4) . ?
N4 C55B 1.445(14) . ?
N4 C55A 1.447(17) . ?
N5 H5 0.8800 . ?
N5 C73 1.413(8) . ?
C49 C50 1.395(8) . ?
C49 C54 1.394(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.411(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.350(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(8) . ?
C54 H54 0.9500 . ?
C1 C2 1.397(8) . ?
C1 C6 1.404(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.418(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.365(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(13) . ?
C5 H5A 0.9500 . ?
C5 C6 1.384(10) . ?
C6 H6 0.9500 . ?
C25 C26 1.384(8) . ?
C25 C30 1.388(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.358(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.364(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.365(9) . ?
C30 H30 0.9500 . ?
C7 C8 1.407(8) . ?
C7 C12 1.369(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.415(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.345(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.412(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(8) . ?
C13 C18 1.377(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.405(10) . ?
C18 H18 0.9500 . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B H20B 0.9500 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.3900 . ?
C24B H24B 0.9500 . ?
C31 C32 1.367(9) . ?
C31 C36 1.389(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(8) . ?
C36 H36 0.9500 . ?
C37B C38B 1.49(6) . ?
C37B C42B 1.46(5) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.37(4) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.48(3) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.38(3) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.38(3) . ?
C42B H42B 0.9500 . ?
C43 C44 1.361(9) . ?
C43 C48 1.392(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.397(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.403(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(16) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(12) . ?
C48 H48 0.9500 . ?
C55B C60B 1.3900 . ?
C55B C56B 1.3900 . ?
C60B H60B 0.9500 . ?
C60B C59B 1.3900 . ?
C59B H59B 0.9500 . ?
C59B C58B 1.3900 . ?
C58B H58B 0.9500 . ?
C58B C57B 1.3900 . ?
C57B H57B 0.9500 . ?
C57B C56B 1.3900 . ?
C56B H56B 0.9500 . ?
C67B C72B 1.3900 . ?
C67B C68B 1.3900 . ?
C72B H72B 0.9500 . ?
C72B C71B 1.3900 . ?
C71B H71B 0.9500 . ?
C71B C70B 1.3900 . ?
C70B H70B 0.9500 . ?
C70B C69B 1.3900 . ?
C69B H69B 0.9500 . ?
C69B C68B 1.3900 . ?
C68B H68B 0.9500 . ?
C61B C66B 1.3900 . ?
C61B C62B 1.3900 . ?
C66B H66B 0.9500 . ?
C66B C65B 1.3900 . ?
C65B H65B 0.9500 . ?
C65B C64B 1.3900 . ?
C64B H64B 0.9500 . ?
C64B C63B 1.3900 . ?
C63B H63B 0.9500 . ?
C63B C62B 1.3900 . ?
C62B H62B 0.9500 . ?
C73 C74 1.401(10) . ?
C73 C78 1.398(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.371(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.372(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.377(13) . ?
C77 H77 0.9500 . ?
C77 C78 1.413(11) . ?
C78 H78 0.9500 . ?
C85 C86 1.391(8) . ?
C85 C90 1.398(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.387(11) . ?
C87 H87 0.9500 . ?
C87 C88 1.382(12) . ?
C88 H88 0.9500 . ?
C88 C89 1.365(11) . ?
C89 H89 0.9500 . ?
C89 C90 1.413(10) . ?
C90 H90 0.9500 . ?
C91A C92A 1.3900 . ?
C91A C96A 1.3900 . ?
C91A N6 1.376(13) . ?
C92A H92A 0.9500 . ?
C92A C93A 1.3900 . ?
C93A H93A 0.9500 . ?
C93A C94A 1.3900 . ?
C94A H94A 0.9500 . ?
C94A C95A 1.3900 . ?
C95A H95A 0.9500 . ?
C95A C96A 1.3900 . ?
C96A H96A 0.9500 . ?
C97 C98 1.407(10) . ?
C97 C102 1.390(11) . ?
C98 H98 0.9500 . ?
C98 C99 1.369(11) . ?
C99 H99 0.9500 . ?
C99 C100 1.373(14) . ?
C100 H100 0.9500 . ?
C100 C101 1.390(15) . ?
C101 H101 0.9500 . ?
C101 C102 1.377(13) . ?
C102 H102 0.9500 . ?
C203 C204 1.3900 . ?
C203 C208 1.3900 . ?
C204 H204 0.9500 . ?
C204 C205 1.3900 . ?
C205 H205 0.9500 . ?
C205 C206 1.3900 . ?
C206 H206 0.9500 . ?
C206 C207 1.3900 . ?
C207 H207 0.9500 . ?
C207 C208 1.3900 . ?
C208 H208 0.9500 . ?
C37A C42A 1.45(5) . ?
C37A C38A 1.28(5) . ?
C42A H42A 0.9500 . ?
C42A C41A 1.38(4) . ?
C41A H41A 0.9500 . ?
C41A C40A 1.34(3) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.39(3) . ?
C39A H39A 0.9500 . ?
C39A C38A 1.46(4) . ?
C38A H38A 0.9500 . ?
C67A C72A 1.40(2) . ?
C67A C68A 1.412(19) . ?
C72A H72A 0.9500 . ?
C72A C71A 1.44(3) . ?
C71A H71A 0.9500 . ?
C71A C70A 1.36(3) . ?
C70A H70A 0.9500 . ?
C70A C69A 1.42(3) . ?
C69A H69A 0.9500 . ?
C69A C68A 1.41(2) . ?
C68A H68A 0.9500 . ?
C19A C24A 1.42(2) . ?
C19A C20A 1.39(2) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.35(2) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.41(3) . ?
C22A H22A 0.9500 . ?
C22A C21A 1.39(3) . ?
C21A H21A 0.9500 . ?
C21A C20A 1.36(2) . ?
C20A H20A 0.9500 . ?
C61A C66A 1.40(2) . ?
C61A C62A 1.43(2) . ?
C66A H66A 0.9500 . ?
C66A C65A 1.41(2) . ?
C65A H65A 0.9500 . ?
C65A C64A 1.42(3) . ?
C64A H64A 0.9500 . ?
C64A C63A 1.44(3) . ?
C63A H63A 0.9500 . ?
C63A C62A 1.35(3) . ?
C62A H62A 0.9500 . ?
C55A C60A 1.38(2) . ?
C55A C56A 1.40(2) . ?
C60A H60A 0.9500 . ?
C60A C59A 1.38(2) . ?
C59A H59A 0.9500 . ?
C59A C58A 1.40(3) . ?
C58A H58A 0.9500 . ?
C58A C57A 1.37(3) . ?
C57A H57A 0.9500 . ?
C57A C56A 1.36(2) . ?
C56A H56A 0.9500 . ?
C103 C108 1.3900 . ?
C103 C104 1.3900 . ?
C108 H108 0.9500 . ?
C108 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C104 1.3900 . ?
C104 H104 0.9500 . ?
Li1A O1A 2.43(4) . ?
Li1A O2A 1.89(2) . ?
Li1A O3A 1.95(4) . ?
Li1A O4A 2.00(2) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8799 . ?
N6 C91B 1.506(13) . ?
C91B C92B 1.3900 . ?
C91B C96B 1.3900 . ?
C92B H92B 0.9500 . ?
C92B C93B 1.3900 . ?
C93B H93B 0.9500 . ?
C93B C94B 1.3900 . ?
C94B H94B 0.9500 . ?
C94B C95B 1.3900 . ?
C95B H95B 0.9500 . ?
C95B C96B 1.3900 . ?
C96B H96B 0.9500 . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C80 H80 0.9500 . ?
C80 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 H84 0.9500 . ?
O1A C109 1.4382 . ?
O1A C112 1.4453 . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C109 C110 1.5340 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.5388 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.5271 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
O2A C113 1.4417 . ?
O2A C116 1.4382 . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.5341 . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 C115 1.5326 . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C115 C116 1.5321 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
O3A C117 1.4350 . ?
O3A C120 1.4435 . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C117 C118 1.5360 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C118 C119 1.5320 . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C119 C120 1.5326 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
Li1B O1B 2.126(17) . ?
Li1B O2B 2.061(19) . ?
Li1B O3B 2.329(17) . ?
Li1B O4B 2.082(18) . ?
O4A C123 1.4455 . ?
O4A C121 1.4434 . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C123 C124 1.5358 . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C124 C122 1.5380 . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C122 C121 1.5355 . ?
C121 H12I 0.9900 . ?
C121 H12J 0.9900 . ?
O1B C209 1.4404 . ?
O1B C212 1.4419 . ?
C209 H20C 0.9900 . ?
C209 H20D 0.9900 . ?
C209 C210 1.5285 . ?
C210 H21C 0.9900 . ?
C210 H21D 0.9900 . ?
C210 C211 1.5369 . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C211 C212 1.5290 . ?
C212 H21G 0.9900 . ?
C212 H21H 0.9900 . ?
O2B C213 1.4376 . ?
O2B C216 1.4382 . ?
C213 H21I 0.9900 . ?
C213 H21J 0.9900 . ?
C213 C214 1.5333 . ?
C214 H21K 0.9900 . ?
C214 H21L 0.9900 . ?
C214 C215 1.5322 . ?
C215 H21M 0.9900 . ?
C215 H21N 0.9900 . ?
C215 C216 1.5365 . ?
C216 H21O 0.9900 . ?
C216 H21P 0.9900 . ?
O3B C217 1.4442 . ?
O3B C220 1.4426 . ?
C217 H21Q 0.9900 . ?
C217 H21R 0.9900 . ?
C217 C218 1.5316 . ?
C218 H21S 0.9900 . ?
C218 H21T 0.9900 . ?
C218 C219 1.5386 . ?
C219 H21U 0.9900 . ?
C219 H21V 0.9900 . ?
C219 C220 1.5337 . ?
C220 H22C 0.9900 . ?
C220 H22D 0.9900 . ?
O4B C221 1.4424 . ?
O4B C224 1.4432 . ?
C221 H22E 0.9900 . ?
C221 H22F 0.9900 . ?
C221 C222 1.5337 . ?
C222 H22G 0.9900 . ?
C222 H22H 0.9900 . ?
C222 C223 1.5401 . ?
C223 H22I 0.9900 . ?
C223 H22J 0.9900 . ?
C223 C224 1.5345 . ?
C224 H22K 0.9900 . ?
C224 H22L 0.9900 . ?

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
P1 Pd1 Lu1 69.85(3) . . ?
P1 Pd1 P5 116.37(5) . . ?
P2 Pd1 Lu1 69.31(3) . . ?
P2 Pd1 P1 133.62(5) . . ?
P2 Pd1 P5 108.59(5) . . ?
P5 Pd1 Lu1 165.58(4) . . ?
P3 Pd2 Lu1 69.52(3) . . ?
P3 Pd2 P6 115.58(6) . . ?
P4 Pd2 Lu1 68.69(4) . . ?
P4 Pd2 P3 132.38(6) . . ?
P4 Pd2 P6 111.30(6) . . ?
P6 Pd2 Lu1 161.71(5) . . ?
Pd1 Lu1 Pd2 160.403(12) . . ?
Pd1 Lu1 P1 43.06(2) . . ?
Pd1 Lu1 P2 42.98(2) . . ?
Pd1 Lu1 P3 122.49(3) . . ?
Pd1 Lu1 P4 154.87(3) . . ?
Pd2 Lu1 P1 124.31(3) . . ?
Pd2 Lu1 P3 42.38(3) . . ?
P1 Lu1 P3 114.19(3) . . ?
P2 Lu1 Pd2 151.35(3) . . ?
P2 Lu1 P1 84.01(3) . . ?
P2 Lu1 P3 126.63(4) . . ?
P2 Lu1 P4 124.67(4) . . ?
P4 Lu1 Pd2 42.39(3) . . ?
P4 Lu1 P1 130.03(4) . . ?
P4 Lu1 P3 82.63(4) . . ?
N1 Lu1 Pd1 73.21(10) . . ?
N1 Lu1 Pd2 97.21(10) . . ?
N1 Lu1 P1 30.53(10) . . ?
N1 Lu1 P2 111.32(11) . . ?
N1 Lu1 P3 105.11(11) . . ?
N1 Lu1 P4 101.25(11) . . ?
N1 Lu1 N4 92.51(17) . . ?
N2 Lu1 Pd1 72.60(11) . . ?
N2 Lu1 Pd2 120.58(10) . . ?
N2 Lu1 P1 114.73(11) . . ?
N2 Lu1 P2 30.81(11) . . ?
N2 Lu1 P3 107.89(11) . . ?
N2 Lu1 P4 102.13(12) . . ?
N2 Lu1 N1 141.49(15) . . ?
N2 Lu1 N4 92.29(18) . . ?
N3 Lu1 Pd1 93.87(11) . . ?
N3 Lu1 Pd2 72.05(11) . . ?
N3 Lu1 P1 99.70(11) . . ?
N3 Lu1 P2 101.27(11) . . ?
N3 Lu1 P3 29.67(11) . . ?
N3 Lu1 P4 111.09(11) . . ?
N3 Lu1 N1 106.29(15) . . ?
N3 Lu1 N2 93.20(16) . . ?
N3 Lu1 N4 141.27(15) . . ?
N4 Lu1 Pd1 124.25(11) . . ?
N4 Lu1 Pd2 72.21(11) . . ?
N4 Lu1 P1 112.53(12) . . ?
N4 Lu1 P2 102.87(13) . . ?
N4 Lu1 P3 113.25(11) . . ?
N4 Lu1 P4 30.62(11) . . ?
Pd1 P1 Lu1 67.09(3) . . ?
N1 P1 Pd1 110.64(15) . . ?
N1 P1 Lu1 44.27(14) . . ?
N1 P1 C7 112.3(2) . . ?
N1 P1 C13 105.8(2) . . ?
C7 P1 Pd1 102.55(19) . . ?
C7 P1 Lu1 129.77(19) . . ?
C13 P1 Pd1 123.69(17) . . ?
C13 P1 Lu1 125.81(17) . . ?
C13 P1 C7 101.4(3) . . ?
Pd1 P2 Lu1 67.71(3) . . ?
N2 P2 Pd1 110.24(16) . . ?
N2 P2 Lu1 44.81(15) . . ?
N2 P2 C25 107.0(2) . . ?
N2 P2 C31 108.4(2) . . ?
C25 P2 Pd1 112.57(18) . . ?
C25 P2 Lu1 137.44(18) . . ?
C31 P2 Pd1 113.87(19) . . ?
C31 P2 Lu1 114.2(2) . . ?
C31 P2 C25 104.4(3) . . ?
Pd2 P3 Lu1 68.10(3) . . ?
N3 P3 Pd2 111.05(14) . . ?
N3 P3 Lu1 42.96(13) . . ?
N3 P3 C49 111.8(2) . . ?
N3 P3 C43 106.2(3) . . ?
C49 P3 Pd2 108.12(19) . . ?
C49 P3 Lu1 126.98(18) . . ?
C43 P3 Pd2 119.0(2) . . ?
C43 P3 Lu1 128.9(2) . . ?
C43 P3 C49 100.2(3) . . ?
Pd2 P4 Lu1 68.92(4) . . ?
N4 P4 Pd2 111.98(16) . . ?
N4 P4 Lu1 44.64(14) . . ?
N4 P4 C67B 106.2(4) . . ?
N4 P4 C61B 106.1(5) . . ?
N4 P4 C67A 115.7(6) . . ?
N4 P4 C61A 106.8(6) . . ?
C67B P4 Pd2 109.5(4) . . ?
C67B P4 Lu1 110.8(4) . . ?
C67B P4 C61B 115.0(5) . . ?
C61B P4 Pd2 108.1(4) . . ?
C61B P4 Lu1 131.6(4) . . ?
C67A P4 Pd2 112.5(6) . . ?
C67A P4 Lu1 125.0(7) . . ?
C67A P4 C61A 88.1(9) . . ?
C61A P4 Pd2 120.0(5) . . ?
C61A P4 Lu1 141.6(6) . . ?
N5 P5 Pd1 109.72(19) . . ?
N5 P5 C85 104.8(3) . . ?
N5 P5 C79 102.1(3) . . ?
C85 P5 Pd1 112.11(19) . . ?
C85 P5 C79 104.3(2) . . ?
C79 P5 Pd1 122.13(17) . . ?
C97 P6 Pd2 111.8(2) . . ?
C97 P6 C203 103.9(7) . . ?
C203 P6 Pd2 115.8(6) . . ?
C103 P6 Pd2 124.5(8) . . ?
C103 P6 C97 103.8(8) . . ?
N6 P6 Pd2 112.6(2) . . ?
N6 P6 C97 104.6(3) . . ?
N6 P6 C203 107.2(6) . . ?
N6 P6 C103 97.1(7) . . ?
P1 N1 Lu1 105.2(2) . . ?
C1 N1 Lu1 128.3(3) . . ?
C1 N1 P1 126.3(4) . . ?
P2 N2 Lu1 104.4(2) . . ?
C19B N2 Lu1 133.5(7) . . ?
C19B N2 P2 121.7(7) . . ?
C19A N2 Lu1 125.3(10) . . ?
C19A N2 P2 128.4(10) . . ?
P3 N3 Lu1 107.4(2) . . ?
C37B N3 Lu1 130.5(18) . . ?
C37B N3 P3 121.9(17) . . ?
C37A N3 Lu1 123.1(15) . . ?
C37A N3 P3 128.3(17) . . ?
P4 N4 Lu1 104.7(2) . . ?
C55B N4 Lu1 129.7(8) . . ?
C55B N4 P4 122.2(9) . . ?
C55A N4 Lu1 130.3(10) . . ?
C55A N4 P4 125.0(10) . . ?
P5 N5 H5 106.4 . . ?
C73 N5 P5 131.8(5) . . ?
C73 N5 H5 106.3 . . ?
C50 C49 P3 124.2(5) . . ?
C54 C49 P3 117.5(4) . . ?
C54 C49 C50 118.2(5) . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(7) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(7) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.5(6) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(7) . . ?
C54 C53 H53 120.2 . . ?
C49 C54 H54 119.5 . . ?
C53 C54 C49 121.0(6) . . ?
C53 C54 H54 119.5 . . ?
N1 C1 C6 119.8(5) . . ?
C2 C1 N1 122.6(6) . . ?
C2 C1 C6 117.3(6) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(8) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(8) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(8) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5A 119.9 . . ?
C4 C5 C6 120.2(8) . . ?
C6 C5 H5A 119.9 . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.9(7) . . ?
C5 C6 H6 119.1 . . ?
C26 C25 P2 127.4(5) . . ?
C26 C25 C30 115.7(6) . . ?
C30 C25 P2 116.4(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(7) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.5(7) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.9 . . ?
C27 C28 C29 118.2(7) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(7) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 118.9 . . ?
C29 C30 C25 122.2(6) . . ?
C29 C30 H30 118.9 . . ?
C8 C7 P1 124.1(5) . . ?
C12 C7 P1 117.1(4) . . ?
C12 C7 C8 118.8(5) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(7) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(7) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(8) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 121.2(7) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 P1 120.4(4) . . ?
C18 C13 P1 121.8(5) . . ?
C18 C13 C14 117.7(6) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(6) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(7) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(7) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(7) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 121.0(7) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20B C19B N2 115.8(10) . . ?
C20B C19B C24B 120.0 . . ?
C24B C19B N2 123.7(10) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C19B C24B H24B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C32 C31 P2 120.0(5) . . ?
C32 C31 C36 119.2(5) . . ?
C36 C31 P2 120.6(4) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(7) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(8) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.1(7) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(6) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.3(6) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
N3 C37B C38B 123(3) . . ?
N3 C37B C42B 124(3) . . ?
C42B C37B C38B 111(3) . . ?
C37B C38B H38B 118.2 . . ?
C39B C38B C37B 124(3) . . ?
C39B C38B H38B 118.2 . . ?
C38B C39B H39B 119.9 . . ?
C38B C39B C40B 120(2) . . ?
C40B C39B H39B 119.9 . . ?
C39B C40B H40B 120.6 . . ?
C41B C40B C39B 118.9(18) . . ?
C41B C40B H40B 120.6 . . ?
C40B C41B H41B 120.2 . . ?
C42B C41B C40B 119.6(19) . . ?
C42B C41B H41B 120.2 . . ?
C37B C42B H42B 116.9 . . ?
C41B C42B C37B 126(3) . . ?
C41B C42B H42B 116.9 . . ?
C44 C43 P3 119.9(5) . . ?
C44 C43 C48 119.1(6) . . ?
C48 C43 P3 120.9(5) . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(8) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.1(10) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.8 . . ?
C47 C46 C45 118.3(8) . . ?
C47 C46 H46 120.8 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.1(9) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 119.2 . . ?
C47 C48 C43 121.6(9) . . ?
C47 C48 H48 119.2 . . ?
C60B C55B N4 116.2(12) . . ?
C60B C55B C56B 120.0 . . ?
C56B C55B N4 123.5(12) . . ?
C55B C60B H60B 120.0 . . ?
C55B C60B C59B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C58B C59B C60B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C72B C67B P4 123.4(8) . . ?
C72B C67B C68B 120.0 . . ?
C68B C67B P4 116.5(8) . . ?
C67B C72B H72B 120.0 . . ?
C71B C72B C67B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C72B C71B C70B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C69B C70B C71B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C70B C69B C68B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C69B C68B C67B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C66B C61B P4 119.4(7) . . ?
C66B C61B C62B 120.0 . . ?
C62B C61B P4 120.6(7) . . ?
C61B C66B H66B 120.0 . . ?
C65B C66B C61B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C65B C64B C63B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C62B C63B C64B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C74 C73 N5 123.5(6) . . ?
C78 C73 N5 117.0(6) . . ?
C78 C73 C74 119.5(6) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 C73 119.7(7) . . ?
C75 C74 H74 120.2 . . ?
C74 C75 H75 118.9 . . ?
C74 C75 C76 122.3(8) . . ?
C76 C75 H75 118.9 . . ?
C75 C76 H76 120.7 . . ?
C75 C76 C77 118.7(7) . . ?
C77 C76 H76 120.7 . . ?
C76 C77 H77 119.4 . . ?
C76 C77 C78 121.3(8) . . ?
C78 C77 H77 119.4 . . ?
C73 C78 C77 118.6(8) . . ?
C73 C78 H78 120.7 . . ?
C77 C78 H78 120.7 . . ?
C86 C85 P5 119.6(5) . . ?
C86 C85 C90 118.4(6) . . ?
C90 C85 P5 121.6(5) . . ?
C85 C86 H86 119.1 . . ?
C87 C86 C85 121.8(7) . . ?
C87 C86 H86 119.1 . . ?
C86 C87 H87 120.6 . . ?
C88 C87 C86 118.9(7) . . ?
C88 C87 H87 120.6 . . ?
C87 C88 H88 119.4 . . ?
C89 C88 C87 121.3(7) . . ?
C89 C88 H88 119.4 . . ?
C88 C89 H89 120.1 . . ?
C88 C89 C90 119.8(7) . . ?
C90 C89 H89 120.1 . . ?
C85 C90 C89 119.8(6) . . ?
C85 C90 H90 120.1 . . ?
C89 C90 H90 120.1 . . ?
C92A C91A C96A 120.0 . . ?
N6 C91A C92A 120.5(11) . . ?
N6 C91A C96A 119.3(11) . . ?
C91A C92A H92A 120.0 . . ?
C93A C92A C91A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C92A C93A C94A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C95A C94A C93A 120.0 . . ?
C95A C94A H94A 120.0 . . ?
C94A C95A H95A 120.0 . . ?
C94A C95A C96A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C91A C96A H96A 120.0 . . ?
C95A C96A C91A 120.0 . . ?
C95A C96A H96A 120.0 . . ?
C98 C97 P6 119.1(6) . . ?
C102 C97 P6 121.3(6) . . ?
C102 C97 C98 118.7(7) . . ?
C97 C98 H98 119.8 . . ?
C99 C98 C97 120.5(8) . . ?
C99 C98 H98 119.8 . . ?
C98 C99 H99 119.7 . . ?
C98 C99 C100 120.5(9) . . ?
C100 C99 H99 119.7 . . ?
C99 C100 H100 120.2 . . ?
C99 C100 C101 119.6(9) . . ?
C101 C100 H100 120.2 . . ?
C100 C101 H101 119.7 . . ?
C102 C101 C100 120.6(10) . . ?
C102 C101 H101 119.7 . . ?
C97 C102 H102 120.0 . . ?
C101 C102 C97 120.0(9) . . ?
C101 C102 H102 120.0 . . ?
C204 C203 P6 127.0(11) . . ?
C204 C203 C208 120.0 . . ?
C208 C203 P6 112.9(11) . . ?
C203 C204 H204 120.0 . . ?
C203 C204 C205 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C205 C206 H206 120.0 . . ?
C207 C206 C205 120.0 . . ?
C207 C206 H206 120.0 . . ?
C206 C207 H207 120.0 . . ?
C206 C207 C208 120.0 . . ?
C208 C207 H207 120.0 . . ?
C203 C208 H208 120.0 . . ?
C207 C208 C203 120.0 . . ?
C207 C208 H208 120.0 . . ?
C42A C37A N3 116(3) . . ?
C38A C37A N3 120(3) . . ?
C38A C37A C42A 124(3) . . ?
C37A C42A H42A 122.0 . . ?
C41A C42A C37A 116(2) . . ?
C41A C42A H42A 122.0 . . ?
C42A C41A H41A 119.5 . . ?
C40A C41A C42A 121(2) . . ?
C40A C41A H41A 119.5 . . ?
C41A C40A H40A 118.3 . . ?
C41A C40A C39A 123(3) . . ?
C39A C40A H40A 118.3 . . ?
C40A C39A H39A 122.2 . . ?
C40A C39A C38A 115.6(19) . . ?
C38A C39A H39A 122.2 . . ?
C37A C38A C39A 120(2) . . ?
C37A C38A H38A 120.1 . . ?
C39A C38A H38A 120.1 . . ?
C72A C67A P4 120.1(12) . . ?
C72A C67A C68A 117.7(16) . . ?
C68A C67A P4 121.2(13) . . ?
C67A C72A H72A 119.1 . . ?
C67A C72A C71A 121.8(17) . . ?
C71A C72A H72A 119.1 . . ?
C72A C71A H71A 120.7 . . ?
C70A C71A C72A 118.5(18) . . ?
C70A C71A H71A 120.7 . . ?
C71A C70A H70A 119.1 . . ?
C71A C70A C69A 121.7(17) . . ?
C69A C70A H70A 119.1 . . ?
C70A C69A H69A 120.6 . . ?
C68A C69A C70A 118.8(16) . . ?
C68A C69A H69A 120.6 . . ?
C67A C68A H68A 119.3 . . ?
C69A C68A C67A 121.3(16) . . ?
C69A C68A H68A 119.3 . . ?
N2 C19A C24A 126.6(17) . . ?
N2 C19A C20A 120.0(15) . . ?
C20A C19A C24A 112.4(15) . . ?
C19A C24A H24A 119.1 . . ?
C23A C24A C19A 121.8(17) . . ?
C23A C24A H24A 119.1 . . ?
C24A C23A H23A 118.1 . . ?
C24A C23A C22A 123.8(17) . . ?
C22A C23A H23A 118.1 . . ?
C23A C22A H22A 122.5 . . ?
C21A C22A C23A 115.0(17) . . ?
C21A C22A H22A 122.5 . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A C22A 120.1(19) . . ?
C20A C21A H21A 119.9 . . ?
C19A C20A H20A 116.8 . . ?
C21A C20A C19A 126.4(17) . . ?
C21A C20A H20A 116.8 . . ?
C66A C61A P4 112.7(11) . . ?
C66A C61A C62A 118.6(14) . . ?
C62A C61A P4 128.2(13) . . ?
C61A C66A H66A 118.8 . . ?
C61A C66A C65A 122.3(15) . . ?
C65A C66A H66A 118.8 . . ?
C66A C65A H65A 121.3 . . ?
C66A C65A C64A 117.5(17) . . ?
C64A C65A H65A 121.3 . . ?
C65A C64A H64A 119.9 . . ?
C65A C64A C63A 120.3(15) . . ?
C63A C64A H64A 119.9 . . ?
C64A C63A H63A 119.9 . . ?
C62A C63A C64A 120.2(17) . . ?
C62A C63A H63A 119.9 . . ?
C61A C62A H62A 119.6 . . ?
C63A C62A C61A 120.9(19) . . ?
C63A C62A H62A 119.6 . . ?
C60A C55A N4 118.7(17) . . ?
C60A C55A C56A 115.6(13) . . ?
C56A C55A N4 125.7(17) . . ?
C55A C60A H60A 117.4 . . ?
C59A C60A C55A 125.3(16) . . ?
C59A C60A H60A 117.4 . . ?
C60A C59A H59A 122.2 . . ?
C60A C59A C58A 115.6(17) . . ?
C58A C59A H59A 122.2 . . ?
C59A C58A H58A 120.1 . . ?
C57A C58A C59A 119.9(13) . . ?
C57A C58A H58A 120.1 . . ?
C58A C57A H57A 118.7 . . ?
C56A C57A C58A 122.6(15) . . ?
C56A C57A H57A 118.7 . . ?
C55A C56A H56A 119.9 . . ?
C57A C56A C55A 120.1(14) . . ?
C57A C56A H56A 119.9 . . ?
C108 C103 P6 117.8(13) . . ?
C108 C103 C104 120.0 . . ?
C104 C103 P6 122.2(13) . . ?
C103 C108 H108 120.0 . . ?
C107 C108 C103 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
O2A Li1A O1A 92.5(14) . . ?
O2A Li1A O3A 111.7(18) . . ?
O2A Li1A O4A 116(2) . . ?
O3A Li1A O1A 103.3(10) . . ?
O3A Li1A O4A 127.8(17) . . ?
O4A Li1A O1A 95.6(17) . . ?
P6 N6 H6A 110.6 . . ?
P6 N6 H6B 108.9 . . ?
C91A N6 P6 138.7(8) . . ?
C91A N6 H6A 110.6 . . ?
C91B N6 P6 125.1(8) . . ?
C91B N6 H6B 108.7 . . ?
C92B C91B N6 114.2(11) . . ?
C92B C91B C96B 120.0 . . ?
C96B C91B N6 125.0(11) . . ?
C91B C92B H92B 120.0 . . ?
C91B C92B C93B 120.0 . . ?
C93B C92B H92B 120.0 . . ?
C92B C93B H93B 120.0 . . ?
C94B C93B C92B 120.0 . . ?
C94B C93B H93B 120.0 . . ?
C93B C94B H94B 120.0 . . ?
C93B C94B C95B 120.0 . . ?
C95B C94B H94B 120.0 . . ?
C94B C95B H95B 120.0 . . ?
C94B C95B C96B 120.0 . . ?
C96B C95B H95B 120.0 . . ?
C91B C96B H96B 120.0 . . ?
C95B C96B C91B 120.0 . . ?
C95B C96B H96B 120.0 . . ?
C80 C79 P5 123.7(3) . . ?
C80 C79 C84 120.0 . . ?
C84 C79 P5 116.1(3) . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C79 C84 H84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C83 C84 H84 120.0 . . ?
C109 O1A Li1A 130.0(11) . . ?
C109 O1A C112 109.7 . . ?
C112 O1A Li1A 105.8(12) . . ?
O1A C109 H10A 110.5 . . ?
O1A C109 H10B 110.5 . . ?
O1A C109 C110 106.3 . . ?
H10A C109 H10B 108.7 . . ?
C110 C109 H10A 110.5 . . ?
C110 C109 H10B 110.5 . . ?
C109 C110 H11A 111.5 . . ?
C109 C110 H11B 111.5 . . ?
C109 C110 C111 101.5 . . ?
H11A C110 H11B 109.3 . . ?
C111 C110 H11A 111.5 . . ?
C111 C110 H11B 111.5 . . ?
C110 C111 H11C 111.4 . . ?
C110 C111 H11D 111.4 . . ?
H11C C111 H11D 109.3 . . ?
C112 C111 C110 101.7 . . ?
C112 C111 H11C 111.4 . . ?
C112 C111 H11D 111.4 . . ?
O1A C112 C111 106.2 . . ?
O1A C112 H11E 110.5 . . ?
O1A C112 H11F 110.5 . . ?
C111 C112 H11E 110.5 . . ?
C111 C112 H11F 110.5 . . ?
H11E C112 H11F 108.7 . . ?
C113 O2A Li1A 124.8(16) . . ?
C116 O2A Li1A 118.6(15) . . ?
C116 O2A C113 109.4 . . ?
O2A C113 H11G 110.5 . . ?
O2A C113 H11H 110.5 . . ?
O2A C113 C114 106.4 . . ?
H11G C113 H11H 108.6 . . ?
C114 C113 H11G 110.5 . . ?
C114 C113 H11H 110.5 . . ?
C113 C114 H11I 111.5 . . ?
C113 C114 H11J 111.5 . . ?
H11I C114 H11J 109.3 . . ?
C115 C114 C113 101.4 . . ?
C115 C114 H11I 111.5 . . ?
C115 C114 H11J 111.5 . . ?
C114 C115 H11K 111.5 . . ?
C114 C115 H11L 111.5 . . ?
H11K C115 H11L 109.3 . . ?
C116 C115 C114 101.6 . . ?
C116 C115 H11K 111.5 . . ?
C116 C115 H11L 111.5 . . ?
O2A C116 C115 106.4 . . ?
O2A C116 H11M 110.4 . . ?
O2A C116 H11N 110.4 . . ?
C115 C116 H11M 110.4 . . ?
C115 C116 H11N 110.4 . . ?
H11M C116 H11N 108.6 . . ?
C117 O3A Li1A 133.8(8) . . ?
C117 O3A C120 109.3 . . ?
C120 O3A Li1A 115.9(7) . . ?
O3A C117 H11O 110.4 . . ?
O3A C117 H11P 110.4 . . ?
O3A C117 C118 106.5 . . ?
H11O C117 H11P 108.6 . . ?
C118 C117 H11O 110.4 . . ?
C118 C117 H11P 110.4 . . ?
C117 C118 H11Q 111.5 . . ?
C117 C118 H11R 111.5 . . ?
H11Q C118 H11R 109.3 . . ?
C119 C118 C117 101.6 . . ?
C119 C118 H11Q 111.5 . . ?
C119 C118 H11R 111.5 . . ?
C118 C119 H11S 111.5 . . ?
C118 C119 H11T 111.5 . . ?
C118 C119 C120 101.3 . . ?
H11S C119 H11T 109.3 . . ?
C120 C119 H11S 111.5 . . ?
C120 C119 H11T 111.5 . . ?
O3A C120 C119 106.6 . . ?
O3A C120 H12A 110.4 . . ?
O3A C120 H12B 110.4 . . ?
C119 C120 H12A 110.4 . . ?
C119 C120 H12B 110.4 . . ?
H12A C120 H12B 108.6 . . ?
O1B Li1B O3B 84.7(9) . . ?
O2B Li1B O1B 104.8(12) . . ?
O2B Li1B O3B 86.0(11) . . ?
O2B Li1B O4B 102.0(13) . . ?
O4B Li1B O1B 150.3(15) . . ?
O4B Li1B O3B 109.9(13) . . ?
C123 O4A Li1A 148(2) . . ?
C121 O4A Li1A 102(2) . . ?
C121 O4A C123 109.4 . . ?
O4A C123 H12C 110.5 . . ?
O4A C123 H12D 110.5 . . ?
O4A C123 C124 106.3 . . ?
H12C C123 H12D 108.7 . . ?
C124 C123 H12C 110.5 . . ?
C124 C123 H12D 110.5 . . ?
C123 C124 H12E 111.5 . . ?
C123 C124 H12F 111.5 . . ?
C123 C124 C122 101.5 . . ?
H12E C124 H12F 109.3 . . ?
C122 C124 H12E 111.5 . . ?
C122 C124 H12F 111.5 . . ?
C124 C122 H12G 111.5 . . ?
C124 C122 H12H 111.5 . . ?
H12G C122 H12H 109.3 . . ?
C121 C122 C124 101.5 . . ?
C121 C122 H12G 111.5 . . ?
C121 C122 H12H 111.5 . . ?
O4A C121 C122 106.5 . . ?
O4A C121 H12I 110.4 . . ?
O4A C121 H12J 110.4 . . ?
C122 C121 H12I 110.4 . . ?
C122 C121 H12J 110.4 . . ?
H12I C121 H12J 108.6 . . ?
C209 O1B Li1B 138.0(11) . . ?
C209 O1B C212 109.6 . . ?
C212 O1B Li1B 111.3(11) . . ?
O1B C209 H20C 110.5 . . ?
O1B C209 H20D 110.5 . . ?
O1B C209 C210 106.2 . . ?
H20C C209 H20D 108.7 . . ?
C210 C209 H20C 110.5 . . ?
C210 C209 H20D 110.5 . . ?
C209 C210 H21C 111.4 . . ?
C209 C210 H21D 111.4 . . ?
C209 C210 C211 101.7 . . ?
H21C C210 H21D 109.3 . . ?
C211 C210 H21C 111.4 . . ?
C211 C210 H21D 111.4 . . ?
C210 C211 H21E 111.5 . . ?
C210 C211 H21F 111.5 . . ?
H21E C211 H21F 109.3 . . ?
C212 C211 C210 101.4 . . ?
C212 C211 H21E 111.5 . . ?
C212 C211 H21F 111.5 . . ?
O1B C212 C211 106.4 . . ?
O1B C212 H21G 110.5 . . ?
O1B C212 H21H 110.5 . . ?
C211 C212 H21G 110.5 . . ?
C211 C212 H21H 110.5 . . ?
H21G C212 H21H 108.6 . . ?
C213 O2B Li1B 120.7(15) . . ?
C213 O2B C216 109.3 . . ?
C216 O2B Li1B 126.9(15) . . ?
O2B C213 H21I 110.4 . . ?
O2B C213 H21J 110.4 . . ?
O2B C213 C214 106.6 . . ?
H21I C213 H21J 108.6 . . ?
C214 C213 H21I 110.4 . . ?
C214 C213 H21J 110.4 . . ?
C213 C214 H21K 111.5 . . ?
C213 C214 H21L 111.5 . . ?
H21K C214 H21L 109.3 . . ?
C215 C214 C213 101.5 . . ?
C215 C214 H21K 111.5 . . ?
C215 C214 H21L 111.5 . . ?
C214 C215 H21M 111.5 . . ?
C214 C215 H21N 111.5 . . ?
C214 C215 C216 101.3 . . ?
H21M C215 H21N 109.3 . . ?
C216 C215 H21M 111.5 . . ?
C216 C215 H21N 111.5 . . ?
O2B C216 C215 106.6 . . ?
O2B C216 H21O 110.4 . . ?
O2B C216 H21P 110.4 . . ?
C215 C216 H21O 110.4 . . ?
C215 C216 H21P 110.4 . . ?
H21O C216 H21P 108.6 . . ?
C217 O3B Li1B 131.1(18) . . ?
C220 O3B Li1B 119.2(18) . . ?
C220 O3B C217 109.4 . . ?
O3B C217 H21Q 110.4 . . ?
O3B C217 H21R 110.4 . . ?
O3B C217 C218 106.5 . . ?
H21Q C217 H21R 108.6 . . ?
C218 C217 H21Q 110.4 . . ?
C218 C217 H21R 110.4 . . ?
C217 C218 H21S 111.5 . . ?
C217 C218 H21T 111.5 . . ?
C217 C218 C219 101.5 . . ?
H21S C218 H21T 109.3 . . ?
C219 C218 H21S 111.5 . . ?
C219 C218 H21T 111.5 . . ?
C218 C219 H21U 111.5 . . ?
C218 C219 H21V 111.5 . . ?
H21U C219 H21V 109.3 . . ?
C220 C219 C218 101.5 . . ?
C220 C219 H21U 111.5 . . ?
C220 C219 H21V 111.5 . . ?
O3B C220 C219 106.4 . . ?
O3B C220 H22C 110.4 . . ?
O3B C220 H22D 110.4 . . ?
C219 C220 H22C 110.4 . . ?
C219 C220 H22D 110.4 . . ?
H22C C220 H22D 108.6 . . ?
C221 O4B Li1B 135(2) . . ?
C221 O4B C224 109.4 . . ?
C224 O4B Li1B 112(2) . . ?
O4B C221 H22E 110.4 . . ?
O4B C221 H22F 110.4 . . ?
O4B C221 C222 106.5 . . ?
H22E C221 H22F 108.6 . . ?
C222 C221 H22E 110.4 . . ?
C222 C221 H22F 110.4 . . ?
C221 C222 H22G 111.5 . . ?
C221 C222 H22H 111.5 . . ?
C221 C222 C223 101.4 . . ?
H22G C222 H22H 109.3 . . ?
C223 C222 H22G 111.5 . . ?
C223 C222 H22H 111.5 . . ?
C222 C223 H22I 111.5 . . ?
C222 C223 H22J 111.5 . . ?
H22I C223 H22J 109.3 . . ?
C224 C223 C222 101.4 . . ?
C224 C223 H22I 111.5 . . ?
C224 C223 H22J 111.5 . . ?
O4B C224 C223 106.5 . . ?
O4B C224 H22K 110.4 . . ?
O4B C224 H22L 110.4 . . ?
C223 C224 H22K 110.4 . . ?
C223 C224 H22L 110.4 . . ?
H22K C224 H22L 108.6 . . ?

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
_geom_torsion_publ_flag
Pd1 P1 N1 Lu1 -10.8(2) . . . . ?
Pd1 P1 N1 C1 165.0(4) . . . . ?
Pd1 P1 C7 C8 146.1(5) . . . . ?
Pd1 P1 C7 C12 -31.2(5) . . . . ?
Pd1 P1 C13 C14 -58.2(5) . . . . ?
Pd1 P1 C13 C18 117.3(5) . . . . ?
Pd1 P2 N2 Lu1 -19.1(2) . . . . ?
Pd1 P2 N2 C19B 154.4(6) . . . . ?
Pd1 P2 N2 C19A 176.3(11) . . . . ?
Pd1 P2 C25 C26 109.9(6) . . . . ?
Pd1 P2 C25 C30 -62.3(5) . . . . ?
Pd1 P2 C31 C32 119.5(6) . . . . ?
Pd1 P2 C31 C36 -55.8(6) . . . . ?
Pd1 P5 N5 C73 173.8(6) . . . . ?
Pd1 P5 C85 C86 -65.3(5) . . . . ?
Pd1 P5 C85 C90 106.3(5) . . . . ?
Pd1 P5 C79 C80 92.0(3) . . . . ?
Pd1 P5 C79 C84 -82.8(3) . . . . ?
Pd2 P3 N3 Lu1 -0.6(2) . . . . ?
Pd2 P3 N3 C37B -176.0(18) . . . . ?
Pd2 P3 N3 C37A 167.1(16) . . . . ?
Pd2 P3 C49 C50 163.1(5) . . . . ?
Pd2 P3 C49 C54 -18.1(5) . . . . ?
Pd2 P3 C43 C44 97.5(6) . . . . ?
Pd2 P3 C43 C48 -77.9(6) . . . . ?
Pd2 P4 N4 Lu1 -16.1(3) . . . . ?
Pd2 P4 N4 C55B 145.0(10) . . . . ?
Pd2 P4 N4 C55A 165.2(13) . . . . ?
Pd2 P4 C67A C72A 133.8(16) . . . . ?
Pd2 P4 C67A C68A -34.4(18) . . . . ?
Pd2 P4 C61A C66A -84.0(11) . . . . ?
Pd2 P4 C61A C62A 87.4(16) . . . . ?
Pd2 P6 C97 C98 -62.9(6) . . . . ?
Pd2 P6 C97 C102 106.2(7) . . . . ?
Pd2 P6 C103 C108 -48.3(12) . . . . ?
Pd2 P6 C103 C104 129.0(9) . . . . ?
Pd2 P6 N6 C91A -175.5(14) . . . . ?
Pd2 P6 N6 C91B 165.1(10) . . . . ?
Lu1 P1 N1 C1 175.8(6) . . . . ?
Lu1 P1 C7 C8 -143.3(4) . . . . ?
Lu1 P1 C7 C12 39.3(5) . . . . ?
Lu1 P1 C13 C14 -142.7(4) . . . . ?
Lu1 P1 C13 C18 32.8(6) . . . . ?
Lu1 P2 N2 C19B 173.5(7) . . . . ?
Lu1 P2 N2 C19A -164.6(12) . . . . ?
Lu1 P2 C25 C26 -169.0(5) . . . . ?
Lu1 P2 C25 C30 18.8(6) . . . . ?
Lu1 P2 C31 C32 44.3(6) . . . . ?
Lu1 P2 C31 C36 -131.0(5) . . . . ?
Lu1 P3 N3 C37B -175.5(19) . . . . ?
Lu1 P3 N3 C37A 167.7(17) . . . . ?
Lu1 P3 C49 C50 -121.0(5) . . . . ?
Lu1 P3 C49 C54 57.7(5) . . . . ?
Lu1 P3 C43 C44 13.3(7) . . . . ?
Lu1 P3 C43 C48 -162.1(5) . . . . ?
Lu1 P4 N4 C55B 161.1(11) . . . . ?
Lu1 P4 N4 C55A -178.7(14) . . . . ?
Lu1 P4 C67A C72A 54.5(19) . . . . ?
Lu1 P4 C67A C68A -113.7(15) . . . . ?
Lu1 P4 C61A C66A 9.3(17) . . . . ?
Lu1 P4 C61A C62A -179.2(11) . . . . ?
Lu1 N1 C1 C2 122.5(7) . . . . ?
Lu1 N1 C1 C6 -52.2(8) . . . . ?
Lu1 N2 C19B C20B 14.4(10) . . . . ?
Lu1 N2 C19B C24B -157.5(6) . . . . ?
Lu1 N2 C19A C24A -152.9(19) . . . . ?
Lu1 N2 C19A C20A 40(2) . . . . ?
Lu1 N3 C37B C38B -50(3) . . . . ?
Lu1 N3 C37B C42B 111(3) . . . . ?
Lu1 N3 C37A C42A 110(3) . . . . ?
Lu1 N3 C37A C38A -74(3) . . . . ?
Lu1 N4 C55B C60B 2.5(17) . . . . ?
Lu1 N4 C55B C56B -171.0(9) . . . . ?
Lu1 N4 C55A C60A 27(3) . . . . ?
Lu1 N4 C55A C56A -154.8(16) . . . . ?
P1 N1 C1 C2 -52.4(9) . . . . ?
P1 N1 C1 C6 133.0(6) . . . . ?
P1 C7 C8 C9 -175.9(5) . . . . ?
P1 C7 C12 C11 177.1(5) . . . . ?
P1 C13 C14 C15 179.3(5) . . . . ?
P1 C13 C18 C17 -178.6(6) . . . . ?
P2 N2 C19B C20B -156.9(5) . . . . ?
P2 N2 C19B C24B 31.2(10) . . . . ?
P2 N2 C19A C24A 9(3) . . . . ?
P2 N2 C19A C20A -158.6(16) . . . . ?
P2 C25 C26 C27 -173.2(7) . . . . ?
P2 C25 C30 C29 174.6(6) . . . . ?
P2 C31 C32 C33 -174.9(8) . . . . ?
P2 C31 C36 C35 175.7(5) . . . . ?
P3 N3 C37B C38B 124(3) . . . . ?
P3 N3 C37B C42B -75(3) . . . . ?
P3 N3 C37A C42A -56(3) . . . . ?
P3 N3 C37A C38A 120(3) . . . . ?
P3 C49 C50 C51 178.2(5) . . . . ?
P3 C49 C54 C53 -178.5(5) . . . . ?
P3 C43 C44 C45 -175.7(8) . . . . ?
P3 C43 C48 C47 174.7(8) . . . . ?
P4 N4 C55B C60B -153.4(9) . . . . ?
P4 N4 C55B C56B 33.0(18) . . . . ?
P4 N4 C55A C60A -154.7(16) . . . . ?
P4 N4 C55A C56A 24(3) . . . . ?
P4 C67B C72B C71B -177.0(10) . . . . ?
P4 C67B C68B C69B 177.2(10) . . . . ?
P4 C61B C66B C65B 178.4(10) . . . . ?
P4 C61B C62B C63B -178.4(10) . . . . ?
P4 C67A C72A C71A -172(2) . . . . ?
P4 C67A C68A C69A 171.8(16) . . . . ?
P4 C61A C66A C65A 173.3(14) . . . . ?
P4 C61A C62A C63A -167.6(17) . . . . ?
P5 N5 C73 C74 12.5(10) . . . . ?
P5 N5 C73 C78 -168.3(5) . . . . ?
P5 C85 C86 C87 173.2(6) . . . . ?
P5 C85 C90 C89 -172.4(5) . . . . ?
P5 C79 C80 C81 -174.6(4) . . . . ?
P5 C79 C84 C83 175.0(4) . . . . ?
P6 C97 C98 C99 170.8(6) . . . . ?
P6 C97 C102 C101 -170.2(8) . . . . ?
P6 C203 C204 C205 177.2(14) . . . . ?
P6 C203 C208 C207 -177.6(12) . . . . ?
P6 C103 C108 C107 177.4(14) . . . . ?
P6 C103 C104 C105 -177.2(15) . . . . ?
P6 N6 C91B C92B -170.2(7) . . . . ?
P6 N6 C91B C96B 19.5(17) . . . . ?
N1 P1 C7 C8 -95.1(5) . . . . ?
N1 P1 C7 C12 87.6(5) . . . . ?
N1 P1 C13 C14 172.8(4) . . . . ?
N1 P1 C13 C18 -11.7(5) . . . . ?
N1 C1 C2 C3 -176.6(9) . . . . ?
N1 C1 C6 C5 177.7(8) . . . . ?
N2 P2 C25 C26 -128.9(6) . . . . ?
N2 P2 C25 C30 58.9(5) . . . . ?
N2 P2 C31 C32 -3.6(7) . . . . ?
N2 P2 C31 C36 -178.9(5) . . . . ?
N2 C19B C20B C21B -172.2(9) . . . . ?
N2 C19B C24B C23B 171.6(10) . . . . ?
N2 C19A C24A C23A -176(2) . . . . ?
N2 C19A C20A C21A 175(3) . . . . ?
N3 P3 C49 C50 -74.3(6) . . . . ?
N3 P3 C49 C54 104.4(5) . . . . ?
N3 P3 C43 C44 -28.6(7) . . . . ?
N3 P3 C43 C48 156.0(6) . . . . ?
N3 C37B C38B C39B 170(3) . . . . ?
N3 C37B C42B C41B -175(2) . . . . ?
N3 C37A C42A C41A 176(2) . . . . ?
N3 C37A C38A C39A -173(2) . . . . ?
N4 P4 C67A C72A 3(2) . . . . ?
N4 P4 C67A C68A -164.9(13) . . . . ?
N4 P4 C61A C66A 44.6(12) . . . . ?
N4 P4 C61A C62A -143.9(14) . . . . ?
N4 C55B C60B C59B -173.8(18) . . . . ?
N4 C55B C56B C57B 173.3(19) . . . . ?
N4 C55A C60A C59A 168(2) . . . . ?
N4 C55A C56A C57A -174.5(19) . . . . ?
N5 P5 C85 C86 175.7(5) . . . . ?
N5 P5 C85 C90 -12.7(6) . . . . ?
N5 P5 C79 C80 -145.1(3) . . . . ?
N5 P5 C79 C84 40.1(3) . . . . ?
N5 C73 C74 C75 -179.9(6) . . . . ?
N5 C73 C78 C77 -179.1(6) . . . . ?
C49 P3 N3 Lu1 -121.4(2) . . . . ?
C49 P3 N3 C37B 63.1(19) . . . . ?
C49 P3 N3 C37A 46.3(16) . . . . ?
C49 P3 C43 C44 -145.0(6) . . . . ?
C49 P3 C43 C48 39.6(7) . . . . ?
C49 C50 C51 C52 0.8(11) . . . . ?
C50 C49 C54 C53 0.3(9) . . . . ?
C50 C51 C52 C53 -0.8(12) . . . . ?
C51 C52 C53 C54 0.6(12) . . . . ?
C52 C53 C54 C49 -0.3(11) . . . . ?
C54 C49 C50 C51 -0.5(9) . . . . ?
C1 C2 C3 C4 -1.0(18) . . . . ?
C2 C1 C6 C5 2.8(12) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 C1 -0.9(16) . . . . ?
C6 C1 C2 C3 -1.9(13) . . . . ?
C25 P2 N2 Lu1 -141.8(2) . . . . ?
C25 P2 N2 C19B 31.7(7) . . . . ?
C25 P2 N2 C19A 53.6(12) . . . . ?
C25 P2 C31 C32 -117.3(6) . . . . ?
C25 P2 C31 C36 67.3(6) . . . . ?
C25 C26 C27 C28 0.4(14) . . . . ?
C26 C25 C30 C29 1.5(10) . . . . ?
C26 C27 C28 C29 -0.4(14) . . . . ?
C27 C28 C29 C30 1.0(13) . . . . ?
C28 C29 C30 C25 -1.6(11) . . . . ?
C30 C25 C26 C27 -0.9(11) . . . . ?
C7 P1 N1 Lu1 -124.7(2) . . . . ?
C7 P1 N1 C1 51.1(6) . . . . ?
C7 P1 C13 C14 55.4(5) . . . . ?
C7 P1 C13 C18 -129.1(5) . . . . ?
C7 C8 C9 C10 -1.0(11) . . . . ?
C8 C7 C12 C11 -0.4(9) . . . . ?
C8 C9 C10 C11 -0.3(13) . . . . ?
C9 C10 C11 C12 1.3(13) . . . . ?
C10 C11 C12 C7 -1.0(11) . . . . ?
C12 C7 C8 C9 1.3(9) . . . . ?
C13 P1 N1 Lu1 125.5(2) . . . . ?
C13 P1 N1 C1 -58.7(5) . . . . ?
C13 P1 C7 C8 17.5(6) . . . . ?
C13 P1 C7 C12 -159.8(4) . . . . ?
C13 C14 C15 C16 -3.0(11) . . . . ?
C14 C13 C18 C17 -3.0(10) . . . . ?
C14 C15 C16 C17 1.7(12) . . . . ?
C15 C16 C17 C18 -1.1(13) . . . . ?
C16 C17 C18 C13 1.8(12) . . . . ?
C18 C13 C14 C15 3.6(9) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C31 P2 N2 Lu1 106.2(3) . . . . ?
C31 P2 N2 C19B -80.4(7) . . . . ?
C31 P2 N2 C19A -58.5(12) . . . . ?
C31 P2 C25 C26 -14.1(7) . . . . ?
C31 P2 C25 C30 173.7(5) . . . . ?
C31 C32 C33 C34 -0.9(16) . . . . ?
C32 C31 C36 C35 0.3(10) . . . . ?
C32 C33 C34 C35 0.6(16) . . . . ?
C33 C34 C35 C36 0.2(14) . . . . ?
C34 C35 C36 C31 -0.6(11) . . . . ?
C36 C31 C32 C33 0.4(13) . . . . ?
C37B C38B C39B C40B -1(5) . . . . ?
C38B C37B C42B C41B -12(4) . . . . ?
C38B C39B C40B C41B -2(4) . . . . ?
C39B C40B C41B C42B -3(3) . . . . ?
C40B C41B C42B C37B 10(4) . . . . ?
C42B C37B C38B C39B 7(5) . . . . ?
C43 P3 N3 Lu1 130.3(2) . . . . ?
C43 P3 N3 C37B -45.2(19) . . . . ?
C43 P3 N3 C37A -62.0(16) . . . . ?
C43 P3 C49 C50 37.9(6) . . . . ?
C43 P3 C49 C54 -143.4(5) . . . . ?
C43 C44 C45 C46 1.7(17) . . . . ?
C44 C43 C48 C47 -0.7(13) . . . . ?
C44 C45 C46 C47 -2(2) . . . . ?
C45 C46 C47 C48 1(2) . . . . ?
C46 C47 C48 C43 0.2(18) . . . . ?
C48 C43 C44 C45 -0.2(12) . . . . ?
C55B C60B C59B C58B 0.0 . . . . ?
C60B C55B C56B C57B 0.0 . . . . ?
C60B C59B C58B C57B 0.0 . . . . ?
C59B C58B C57B C56B 0.0 . . . . ?
C58B C57B C56B C55B 0.0 . . . . ?
C56B C55B C60B C59B 0.0 . . . . ?
C67B P4 N4 Lu1 103.4(5) . . . . ?
C67B P4 N4 C55B -95.5(11) . . . . ?
C67B C72B C71B C70B 0.0 . . . . ?
C72B C67B C68B C69B 0.0 . . . . ?
C72B C71B C70B C69B 0.0 . . . . ?
C71B C70B C69B C68B 0.0 . . . . ?
C70B C69B C68B C67B 0.0 . . . . ?
C68B C67B C72B C71B 0.0 . . . . ?
C61B P4 N4 Lu1 -133.8(4) . . . . ?
C61B P4 N4 C55B 27.3(11) . . . . ?
C61B C66B C65B C64B 0.0 . . . . ?
C66B C61B C62B C63B 0.0 . . . . ?
C66B C65B C64B C63B 0.0 . . . . ?
C65B C64B C63B C62B 0.0 . . . . ?
C64B C63B C62B C61B 0.0 . . . . ?
C62B C61B C66B C65B 0.0 . . . . ?
C73 C74 C75 C76 -1.6(10) . . . . ?
C74 C73 C78 C77 0.2(10) . . . . ?
C74 C75 C76 C77 1.2(11) . . . . ?
C75 C76 C77 C78 -0.1(11) . . . . ?
C76 C77 C78 C73 -0.6(11) . . . . ?
C78 C73 C74 C75 0.9(10) . . . . ?
C85 P5 N5 C73 -65.6(7) . . . . ?
C85 P5 C79 C80 -36.2(4) . . . . ?
C85 P5 C79 C84 149.0(3) . . . . ?
C85 C86 C87 C88 -0.4(12) . . . . ?
C86 C85 C90 C89 -0.7(9) . . . . ?
C86 C87 C88 C89 -1.3(12) . . . . ?
C87 C88 C89 C90 1.9(12) . . . . ?
C88 C89 C90 C85 -0.9(10) . . . . ?
C90 C85 C86 C87 1.4(10) . . . . ?
C91A C92A C93A C94A 0.0 . . . . ?
C92A C91A C96A C95A 0.0 . . . . ?
C92A C91A N6 P6 -172.1(9) . . . . ?
C92A C93A C94A C95A 0.0 . . . . ?
C93A C94A C95A C96A 0.0 . . . . ?
C94A C95A C96A C91A 0.0 . . . . ?
C96A C91A C92A C93A 0.0 . . . . ?
C96A C91A N6 P6 3(2) . . . . ?
C97 P6 C103 C108 -177.6(8) . . . . ?
C97 P6 C103 C104 -0.3(12) . . . . ?
C97 P6 N6 C91A -53.8(15) . . . . ?
C97 P6 N6 C91B -73.2(11) . . . . ?
C97 C98 C99 C100 -3.0(13) . . . . ?
C98 C97 C102 C101 -1.0(13) . . . . ?
C98 C99 C100 C101 4.2(16) . . . . ?
C99 C100 C101 C102 -3.9(18) . . . . ?
C100 C101 C102 C97 2.3(16) . . . . ?
C102 C97 C98 C99 1.4(11) . . . . ?
C203 P6 C97 C98 62.6(9) . . . . ?
C203 P6 C97 C102 -128.2(9) . . . . ?
C203 P6 N6 C91B 36.7(13) . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C203 C208 C207 0.0 . . . . ?
C204 C205 C206 C207 0.0 . . . . ?
C205 C206 C207 C208 0.0 . . . . ?
C206 C207 C208 C203 0.0 . . . . ?
C208 C203 C204 C205 0.0 . . . . ?
C37A C42A C41A C40A -3(4) . . . . ?
C42A C37A C38A C39A 3(5) . . . . ?
C42A C41A C40A C39A 4(4) . . . . ?
C41A C40A C39A C38A -2(4) . . . . ?
C40A C39A C38A C37A -2(4) . . . . ?
C38A C37A C42A C41A 0(4) . . . . ?
C67A P4 N4 Lu1 114.6(7) . . . . ?
C67A P4 N4 C55A -64.1(16) . . . . ?
C67A P4 C61A C66A 161.0(12) . . . . ?
C67A P4 C61A C62A -27.6(16) . . . . ?
C67A C72A C71A C70A 1(5) . . . . ?
C72A C67A C68A C69A 3(3) . . . . ?
C72A C71A C70A C69A 1(5) . . . . ?
C71A C70A C69A C68A -1(4) . . . . ?
C70A C69A C68A C67A -1(3) . . . . ?
C68A C67A C72A C71A -3(3) . . . . ?
C19A C24A C23A C22A 5(5) . . . . ?
C24A C19A C20A C21A 6(4) . . . . ?
C24A C23A C22A C21A 0(5) . . . . ?
C23A C22A C21A C20A -3(5) . . . . ?
C22A C21A C20A C19A -1(5) . . . . ?
C20A C19A C24A C23A -8(4) . . . . ?
C61A P4 N4 Lu1 -149.3(6) . . . . ?
C61A P4 N4 C55A 32.0(15) . . . . ?
C61A P4 C67A C72A -104.4(18) . . . . ?
C61A P4 C67A C68A 87.4(16) . . . . ?
C61A C66A C65A C64A -3(3) . . . . ?
C66A C61A C62A C63A 3(3) . . . . ?
C66A C65A C64A C63A 1(3) . . . . ?
C65A C64A C63A C62A 4(3) . . . . ?
C64A C63A C62A C61A -6(3) . . . . ?
C62A C61A C66A C65A 1(2) . . . . ?
C55A C60A C59A C58A 11(4) . . . . ?
C60A C55A C56A C57A 4(3) . . . . ?
C60A C59A C58A C57A -5(3) . . . . ?
C59A C58A C57A C56A -1(3) . . . . ?
C58A C57A C56A C55A 2(3) . . . . ?
C56A C55A C60A C59A -11(4) . . . . ?
C103 P6 C97 C98 73.7(9) . . . . ?
C103 P6 C97 C102 -117.2(10) . . . . ?
C103 P6 N6 C91A 52.5(16) . . . . ?
C103 C108 C107 C106 0.0 . . . . ?
C108 C103 C104 C105 0.0 . . . . ?
C108 C107 C106 C105 0.0 . . . . ?
C107 C106 C105 C104 0.0 . . . . ?
C106 C105 C104 C103 0.0 . . . . ?
C104 C103 C108 C107 0.0 . . . . ?
Li1A O1A C109 C110 120.4(16) . . . . ?
Li1A O1A C112 C111 -156.5(12) . . . . ?
Li1A O2A C113 C114 -162.0(15) . . . . ?
Li1A O2A C116 C115 139.5(14) . . . . ?
Li1A O3A C117 C118 155.0(15) . . . . ?
Li1A O3A C120 C119 177.8(12) . . . . ?
Li1A O4A C123 C124 157(4) . . . . ?
Li1A O4A C121 C122 173(2) . . . . ?
N6 P6 C97 C98 174.9(6) . . . . ?
N6 P6 C97 C102 -16.0(8) . . . . ?
N6 P6 C103 C108 75.4(10) . . . . ?
N6 P6 C103 C104 -107.3(10) . . . . ?
N6 C91A C92A C93A 174.6(16) . . . . ?
N6 C91A C96A C95A -174.7(16) . . . . ?
N6 C91B C92B C93B -170.8(15) . . . . ?
N6 C91B C96B C95B 169.8(16) . . . . ?
C91B C92B C93B C94B 0.0 . . . . ?
C92B C91B C96B C95B 0.0 . . . . ?
C92B C93B C94B C95B 0.0 . . . . ?
C93B C94B C95B C96B 0.0 . . . . ?
C94B C95B C96B C91B 0.0 . . . . ?
C96B C91B C92B C93B 0.0 . . . . ?
C79 P5 N5 C73 42.9(7) . . . . ?
C79 P5 C85 C86 68.7(5) . . . . ?
C79 P5 C85 C90 -119.7(5) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C79 C84 C83 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C79 0.0 . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
O1A Li1A O2A C113 -58.0(15) . . . . ?
O1A Li1A O2A C116 154.9(10) . . . . ?
O1A C109 C110 C111 31.2 . . . . ?
C109 O1A C112 C111 -12.4 . . . . ?
C109 C110 C111 C112 -37.3 . . . . ?
C110 C111 C112 O1A 31.4 . . . . ?
C112 O1A C109 C110 -12.2 . . . . ?
O2A C113 C114 C115 31.7 . . . . ?
C113 O2A C116 C115 -12.3 . . . . ?
C113 C114 C115 C116 -37.5 . . . . ?
C114 C115 C116 O2A 31.6 . . . . ?
C116 O2A C113 C114 -12.5 . . . . ?
O3A Li1A O2A C113 -163.4(11) . . . . ?
O3A Li1A O2A C116 49.5(15) . . . . ?
O3A C117 C118 C119 31.6 . . . . ?
C117 O3A C120 C119 -12.4 . . . . ?
C117 C118 C119 C120 -37.4 . . . . ?
C118 C119 C120 O3A 31.6 . . . . ?
C120 O3A C117 C118 -12.3 . . . . ?
Li1B O1B C209 C210 153.7(18) . . . . ?
Li1B O1B C212 C211 177.6(13) . . . . ?
Li1B O2B C213 C214 149.1(16) . . . . ?
Li1B O2B C216 C215 -172.4(17) . . . . ?
Li1B O3B C217 C218 161(2) . . . . ?
Li1B O3B C220 C219 173(2) . . . . ?
Li1B O4B C221 C222 145(3) . . . . ?
Li1B O4B C224 C223 -175(2) . . . . ?
O4A Li1A O2A C113 39(2) . . . . ?
O4A Li1A O2A C116 -108(2) . . . . ?
O4A C123 C124 C122 31.6 . . . . ?
C123 O4A C121 C122 -12.3 . . . . ?
C123 C124 C122 C121 -37.5 . . . . ?
C124 C122 C121 O4A 31.6 . . . . ?
C121 O4A C123 C124 -12.4 . . . . ?
O1B C209 C210 C211 31.5 . . . . ?
C209 O1B C212 C211 -12.4 . . . . ?
C209 C210 C211 C212 -37.5 . . . . ?
C210 C211 C212 O1B 31.5 . . . . ?
C212 O1B C209 C210 -12.4 . . . . ?
O2B C213 C214 C215 31.7 . . . . ?
C213 O2B C216 C215 -12.3 . . . . ?
C213 C214 C215 C216 -37.4 . . . . ?
C214 C215 C216 O2B 31.6 . . . . ?
C216 O2B C213 C214 -12.4 . . . . ?
O3B C217 C218 C219 31.4 . . . . ?
C217 O3B C220 C219 -12.5 . . . . ?
C217 C218 C219 C220 -37.4 . . . . ?
C218 C219 C220 O3B 31.6 . . . . ?
C220 O3B C217 C218 -12.2 . . . . ?
O4B C221 C222 C223 31.6 . . . . ?
C221 O4B C224 C223 -12.3 . . . . ?
C221 C222 C223 C224 -37.4 . . . . ?
C222 C223 C224 O4B 31.6 . . . . ?
C224 O4B C221 C222 -12.4 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Y(PN)4
_database_code_depnum_ccdc_archive 'CCDC 1400339'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C72 H60 N4 P4 Y, C16 H32 Li O4, 3(C4 H8 O)'
_chemical_formula_sum            'C100 H116 Li N4 O7 P4 Y'
_chemical_formula_weight         1705.69
_chemical_melting_point          ?
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'
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.911(3)
_cell_length_b                   24.635(5)
_cell_length_c                   26.155(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.10(3)
_cell_angle_gamma                90
_cell_volume                     9318(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47228
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      1.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.8698
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.141
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1534
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            141956
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.816
_diffrn_reflns_theta_min         1.408
_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 1.000
_diffrn_measured_fraction_theta_max 0.993
_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_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11193
_reflns_number_total             19814
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         19814
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.017
_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)+(0.0941P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.2011
_refine_special_details          
;
 ?
;
_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
2. Restrained distances
 C98-C99
 1.45 with sigma of 0.02
 C93-C94
 1.45 with sigma of 0.02
3. Rigid bond restraints
 C81A, C82A, C83A, C84A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C74A, C73A, C75A, C76A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C81B \\sim C82B \\sim C83B \\sim C84B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C77B \\sim C78B \\sim C79B \\sim C80B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C74A \\sim C73A \\sim C75A \\sim C76A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Same fragment restrains
{O1A, C76A, C75A, C74A, C73A} sigma for 1-2: 0.02, 1-3: 0.02
as
{O3A, C81A, C82A, C83A, C84A}
6. Others
 Fixed Sof: O1A(0.5) C76A(0.5) H76A(0.5) H76B(0.5) C75A(0.5) H75A(0.5)
 H75B(0.5) H74A(0.5) H74B(0.5) H74C(0.5) H74D(0.5) C73A(0.5) H73A(0.5)
 H73B(0.5) O2A(0.5) O3A(0.5) C81A(0.5) H81A(0.5) H81B(0.5) C82A(0.5) H82A(0.5)
 H82B(0.5) C83A(0.5) H83A(0.5) H83B(0.5) C84A(0.5) H84A(0.5) H84B(0.5) O4A(0.5)
 C6GA(0.5) H6GA(0.5) H6GB(0.5) C77A(0.5) H77A(0.5) H77B(0.5) C78A(0.5)
 H78A(0.5) H78B(0.5) C79A(0.5) H79A(0.5) H79B(0.5) C80A(0.5) H80A(0.5)
 H80B(0.5) C85A(0.5) H85A(0.5) H85B(0.5) C87A(0.5) H87A(0.5) H87B(0.5)
 C88A(0.5) H88A(0.5) H88B(0.5) O1B(0.5) O2B(0.5) O3B(0.5) O4B(0.5) C73B(0.5)
 H73C(0.5) H73D(0.5) C75B(0.5) H75C(0.5) H75D(0.5) C76B(0.5) H76C(0.5)
 H76D(0.5) C77B(0.5) H77C(0.5) H77D(0.5) C78B(0.5) H78C(0.5) H78D(0.5)
 C79B(0.5) H79C(0.5) H79D(0.5) C80B(0.5) H80C(0.5) H80D(0.5) C81B(0.5)
 H81C(0.5) H81D(0.5) C82B(0.5) H82C(0.5) H82D(0.5) C83B(0.5) H83C(0.5)
 H83D(0.5) C84B(0.5) H84C(0.5) H84D(0.5) C85B(0.5) H85C(0.5) H85D(0.5)
 C86B(0.5) H86A(0.5) H86B(0.5) C87B(0.5) H87C(0.5) H87D(0.5) C88B(0.5)
 H88C(0.5) H88D(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C76A(H76A,H76B), C75A(H75A,H75B), C74A(H74A,H74B), C74A(H74C,H74D), C73A(H73A,
 H73B), C81A(H81A,H81B), C82A(H82A,H82B), C83A(H83A,H83B), C84A(H84A,H84B),
 C6GA(H6GA,H6GB), C77A(H77A,H77B), C78A(H78A,H78B), C79A(H79A,H79B), C80A(H80A,
 H80B), C85A(H85A,H85B), C87A(H87A,H87B), C88A(H88A,H88B), C73B(H73C,H73D),
 C75B(H75C,H75D), C76B(H76C,H76D), C77B(H77C,H77D), C78B(H78C,H78D), C79B(H79C,
 H79D), C80B(H80C,H80D), C81B(H81C,H81D), C82B(H82C,H82D), C83B(H83C,H83D),
 C84B(H84C,H84D), C85B(H85C,H85D), C86B(H86A,H86B), C87B(H87C,H87D), C88B(H88C,
 H88D), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B),
 C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C97(H97A,H97B),
  C98(H98A,H98B), C99(H99A,H99B), C100(H10A,H10B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C54(H54), C53(H53), C52(H52), C51(H51), C50(H50), C24(H24), C23(H23),
  C22(H22), C21(H21), C20(H20), C30(H30), C29(H29), C28(H28), C27(H27),
 C26(H26), C36(H36), C35(H35), C34(H34), C33(H33), C32(H32), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Y1 Y 0.68349(3) 0.50206(2) 0.74968(2) 0.04032(12) Uani 1 1 d . . . . .
P1 P 0.62828(9) 0.59471(5) 0.81318(5) 0.0458(3) Uani 1 1 d . . . . .
P2 P 0.62639(9) 0.45137(6) 0.83885(5) 0.0464(3) Uani 1 1 d . . . . .
P3 P 0.67965(9) 0.42058(5) 0.66415(5) 0.0459(3) Uani 1 1 d . . . . .
P4 P 0.80281(9) 0.54802(6) 0.68752(5) 0.0472(3) Uani 1 1 d . . . . .
N1 N 0.5951(3) 0.57881(16) 0.74925(14) 0.0439(9) Uani 1 1 d . . . . .
N3 N 0.5920(3) 0.45113(16) 0.68214(15) 0.0462(9) Uani 1 1 d . . . . .
N2 N 0.7196(3) 0.43864(17) 0.81630(14) 0.0466(9) Uani 1 1 d . . . . .
N4 N 0.8295(3) 0.53554(16) 0.75228(15) 0.0459(9) Uani 1 1 d . . . . .
C1 C 0.5329(3) 0.6081(2) 0.70898(18) 0.0441(11) Uani 1 1 d . . . . .
C2 C 0.5193(4) 0.5882(2) 0.6576(2) 0.0597(14) Uani 1 1 d . . . . .
H2 H 0.5512 0.5565 0.6514 0.072 Uiso 1 1 calc R . . . .
C3 C 0.4601(5) 0.6140(3) 0.6157(2) 0.0737(17) Uani 1 1 d . . . . .
H3 H 0.4524 0.6002 0.5809 0.088 Uiso 1 1 calc R . . . .
C4 C 0.4120(4) 0.6598(3) 0.6243(2) 0.0744(18) Uani 1 1 d . . . . .
H4 H 0.3707 0.6773 0.5956 0.089 Uiso 1 1 calc R . . . .
C5 C 0.4245(4) 0.6796(3) 0.6742(2) 0.0668(15) Uani 1 1 d . . . . .
H5 H 0.3921 0.7113 0.6801 0.080 Uiso 1 1 calc R . . . .
C6 C 0.4842(4) 0.6540(2) 0.7167(2) 0.0551(13) Uani 1 1 d . . . . .
H6 H 0.4916 0.6681 0.7513 0.066 Uiso 1 1 calc R . . . .
C7 C 0.6615(4) 0.6673(2) 0.81947(19) 0.0540(13) Uani 1 1 d . . . . .
C8 C 0.6174(5) 0.7084(3) 0.8402(2) 0.0728(17) Uani 1 1 d . . . . .
H8 H 0.5633 0.7003 0.8519 0.087 Uiso 1 1 calc R . . . .
C9 C 0.6515(7) 0.7611(3) 0.8440(3) 0.096(2) Uani 1 1 d . . . . .
H9 H 0.6210 0.7886 0.8589 0.115 Uiso 1 1 calc R . . . .
C10 C 0.7279(7) 0.7741(4) 0.8268(3) 0.108(3) Uani 1 1 d . . . . .
H10 H 0.7511 0.8102 0.8297 0.129 Uiso 1 1 calc R . . . .
C11 C 0.7705(6) 0.7340(4) 0.8051(3) 0.104(3) Uani 1 1 d . . . . .
H11 H 0.8224 0.7428 0.7917 0.125 Uiso 1 1 calc R . . . .
C12 C 0.7396(5) 0.6808(3) 0.8023(3) 0.0793(18) Uani 1 1 d . . . . .
H12 H 0.7721 0.6535 0.7885 0.095 Uiso 1 1 calc R . . . .
C13 C 0.5261(3) 0.5934(2) 0.84116(19) 0.0485(12) Uani 1 1 d . . . . .
C14 C 0.5332(4) 0.6086(2) 0.8930(2) 0.0627(15) Uani 1 1 d . . . . .
H14 H 0.5901 0.6226 0.9134 0.075 Uiso 1 1 calc R . . . .
C15 C 0.4587(5) 0.6036(3) 0.9152(2) 0.0764(18) Uani 1 1 d . . . . .
H15 H 0.4643 0.6148 0.9506 0.092 Uiso 1 1 calc R . . . .
C16 C 0.3771(5) 0.5828(3) 0.8868(3) 0.0784(19) Uani 1 1 d . . . . .
H16 H 0.3261 0.5793 0.9025 0.094 Uiso 1 1 calc R . . . .
C17 C 0.3683(4) 0.5665(3) 0.8348(3) 0.0691(16) Uani 1 1 d . . . . .
H17 H 0.3117 0.5517 0.8149 0.083 Uiso 1 1 calc R . . . .
C18 C 0.4429(4) 0.5722(2) 0.8125(2) 0.0563(13) Uani 1 1 d . . . . .
H18 H 0.4370 0.5613 0.7770 0.068 Uiso 1 1 calc R . . . .
C37 C 0.4968(3) 0.4415(2) 0.66279(19) 0.0488(12) Uani 1 1 d . . . . .
C38 C 0.4371(4) 0.4611(2) 0.6927(2) 0.0638(15) Uani 1 1 d . . . . .
H38 H 0.4621 0.4797 0.7248 0.077 Uiso 1 1 calc R . . . .
C39 C 0.3430(4) 0.4538(3) 0.6762(3) 0.0771(18) Uani 1 1 d . . . . .
H39 H 0.3041 0.4673 0.6972 0.093 Uiso 1 1 calc R . . . .
C40 C 0.3046(4) 0.4274(3) 0.6299(3) 0.0774(18) Uani 1 1 d . . . . .
H40 H 0.2395 0.4226 0.6187 0.093 Uiso 1 1 calc R . . . .
C41 C 0.3610(4) 0.4081(3) 0.6001(3) 0.0715(16) Uani 1 1 d . . . . .
H41 H 0.3348 0.3898 0.5679 0.086 Uiso 1 1 calc R . . . .
C42 C 0.4568(4) 0.4149(2) 0.6163(2) 0.0578(13) Uani 1 1 d . . . . .
H42 H 0.4950 0.4011 0.5951 0.069 Uiso 1 1 calc R . . . .
C43 C 0.6751(3) 0.4358(2) 0.59463(18) 0.0480(12) Uani 1 1 d . . . . .
C44 C 0.6249(4) 0.4792(2) 0.5695(2) 0.0607(14) Uani 1 1 d . . . . .
H44 H 0.5866 0.4990 0.5871 0.073 Uiso 1 1 calc R . . . .
C45 C 0.6292(4) 0.4946(3) 0.5185(2) 0.0728(16) Uani 1 1 d . . . . .
H45 H 0.5942 0.5248 0.5018 0.087 Uiso 1 1 calc R . . . .
C46 C 0.6842(5) 0.4661(3) 0.4926(2) 0.0772(19) Uani 1 1 d . . . . .
H46 H 0.6869 0.4761 0.4580 0.093 Uiso 1 1 calc R . . . .
C47 C 0.7352(5) 0.4229(3) 0.5175(2) 0.0755(18) Uani 1 1 d . . . . .
H47 H 0.7734 0.4031 0.4999 0.091 Uiso 1 1 calc R . . . .
C48 C 0.7314(4) 0.4082(3) 0.5680(2) 0.0650(15) Uani 1 1 d . . . . .
H48 H 0.7680 0.3786 0.5849 0.078 Uiso 1 1 calc R . . . .
C49 C 0.6606(3) 0.3464(2) 0.6634(2) 0.0491(12) Uani 1 1 d . . . . .
C54 C 0.6246(4) 0.3140(2) 0.6197(2) 0.0637(15) Uani 1 1 d . . . . .
H54 H 0.6072 0.3301 0.5857 0.076 Uiso 1 1 calc R . . . .
C53 C 0.6139(5) 0.2588(3) 0.6248(3) 0.0748(17) Uani 1 1 d . . . . .
H53 H 0.5879 0.2377 0.5944 0.090 Uiso 1 1 calc R . . . .
C52 C 0.6403(5) 0.2340(3) 0.6731(3) 0.0740(17) Uani 1 1 d . . . . .
H52 H 0.6341 0.1959 0.6764 0.089 Uiso 1 1 calc R . . . .
C51 C 0.6754(5) 0.2653(3) 0.7164(3) 0.0742(17) Uani 1 1 d . . . . .
H51 H 0.6922 0.2487 0.7501 0.089 Uiso 1 1 calc R . . . .
C50 C 0.6873(4) 0.3204(2) 0.7123(2) 0.0627(14) Uani 1 1 d . . . . .
H50 H 0.7139 0.3409 0.7430 0.075 Uiso 1 1 calc R . . . .
C19 C 0.7839(3) 0.3963(2) 0.83120(18) 0.0487(12) Uani 1 1 d . . . . .
C24 C 0.8626(4) 0.3969(2) 0.8111(2) 0.0605(14) Uani 1 1 d . . . . .
H24 H 0.8719 0.4263 0.7894 0.073 Uiso 1 1 calc R . . . .
C23 C 0.9270(4) 0.3555(3) 0.8223(3) 0.0742(17) Uani 1 1 d . . . . .
H23 H 0.9803 0.3567 0.8085 0.089 Uiso 1 1 calc R . . . .
C22 C 0.9143(5) 0.3122(3) 0.8535(3) 0.084(2) Uani 1 1 d . . . . .
H22 H 0.9582 0.2836 0.8607 0.101 Uiso 1 1 calc R . . . .
C21 C 0.8378(5) 0.3110(3) 0.8738(2) 0.0724(17) Uani 1 1 d . . . . .
H21 H 0.8289 0.2815 0.8955 0.087 Uiso 1 1 calc R . . . .
C20 C 0.7735(4) 0.3527(2) 0.8629(2) 0.0569(13) Uani 1 1 d . . . . .
H20 H 0.7211 0.3514 0.8775 0.068 Uiso 1 1 calc R . . . .
C25 C 0.5596(3) 0.3888(2) 0.8380(2) 0.0547(13) Uani 1 1 d . . . . .
C30 C 0.5323(4) 0.3620(3) 0.7900(3) 0.0731(17) Uani 1 1 d . . . . .
H30 H 0.5485 0.3765 0.7598 0.088 Uiso 1 1 calc R . . . .
C29 C 0.4817(5) 0.3144(3) 0.7858(4) 0.102(3) Uani 1 1 d . . . . .
H29 H 0.4637 0.2967 0.7526 0.122 Uiso 1 1 calc R . . . .
C28 C 0.4570(5) 0.2922(3) 0.8283(5) 0.114(3) Uani 1 1 d . . . . .
H28 H 0.4234 0.2592 0.8251 0.136 Uiso 1 1 calc R . . . .
C27 C 0.4817(5) 0.3186(3) 0.8752(4) 0.105(3) Uani 1 1 d . . . . .
H27 H 0.4635 0.3042 0.9048 0.126 Uiso 1 1 calc R . . . .
C26 C 0.5325(4) 0.3657(3) 0.8808(3) 0.0761(18) Uani 1 1 d . . . . .
H26 H 0.5496 0.3829 0.9143 0.091 Uiso 1 1 calc R . . . .
C31 C 0.6657(4) 0.4676(2) 0.90943(19) 0.0515(12) Uani 1 1 d . . . . .
C36 C 0.7591(4) 0.4679(2) 0.9348(2) 0.0573(13) Uani 1 1 d . . . . .
H36 H 0.8036 0.4571 0.9163 0.069 Uiso 1 1 calc R . . . .
C35 C 0.7878(5) 0.4838(3) 0.9873(2) 0.0727(17) Uani 1 1 d . . . . .
H35 H 0.8518 0.4834 1.0044 0.087 Uiso 1 1 calc R . . . .
C34 C 0.7246(6) 0.5001(3) 1.0148(2) 0.0804(18) Uani 1 1 d . . . . .
H34 H 0.7444 0.5110 1.0506 0.097 Uiso 1 1 calc R . . . .
C33 C 0.6317(5) 0.5002(3) 0.9894(2) 0.0833(19) Uani 1 1 d . . . . .
H33 H 0.5875 0.5114 1.0080 0.100 Uiso 1 1 calc R . . . .
C32 C 0.6022(4) 0.4845(2) 0.9375(2) 0.0649(16) Uani 1 1 d . . . . .
H32 H 0.5381 0.4852 0.9207 0.078 Uiso 1 1 calc R . . . .
C55 C 0.9133(3) 0.5447(2) 0.79017(19) 0.0481(11) Uani 1 1 d . . . . .
C56 C 0.9948(4) 0.5625(2) 0.7791(2) 0.0605(14) Uani 1 1 d . . . . .
H56 H 0.9960 0.5712 0.7439 0.073 Uiso 1 1 calc R . . . .
C57 C 1.0750(4) 0.5675(3) 0.8196(3) 0.0704(16) Uani 1 1 d . . . . .
H57 H 1.1303 0.5793 0.8111 0.084 Uiso 1 1 calc R . . . .
C58 C 1.0767(4) 0.5562(3) 0.8706(2) 0.0697(16) Uani 1 1 d . . . . .
H58 H 1.1321 0.5599 0.8975 0.084 Uiso 1 1 calc R . . . .
C59 C 0.9957(4) 0.5391(3) 0.8822(2) 0.0755(18) Uani 1 1 d . . . . .
H59 H 0.9952 0.5310 0.9176 0.091 Uiso 1 1 calc R . . . .
C60 C 0.9150(4) 0.5338(3) 0.8429(2) 0.0633(15) Uani 1 1 d . . . . .
H60 H 0.8599 0.5225 0.8519 0.076 Uiso 1 1 calc R . . . .
C61 C 0.8274(4) 0.6192(2) 0.6755(2) 0.0537(13) Uani 1 1 d . . . . .
C62 C 0.9073(4) 0.6389(3) 0.6647(3) 0.0774(18) Uani 1 1 d . . . . .
H62 H 0.9550 0.6143 0.6621 0.093 Uiso 1 1 calc R . . . .
C63 C 0.9198(5) 0.6935(3) 0.6577(4) 0.107(3) Uani 1 1 d . . . . .
H63 H 0.9752 0.7057 0.6496 0.129 Uiso 1 1 calc R . . . .
C64 C 0.8542(6) 0.7302(3) 0.6621(4) 0.114(3) Uani 1 1 d . . . . .
H64 H 0.8643 0.7679 0.6586 0.136 Uiso 1 1 calc R . . . .
C65 C 0.7737(6) 0.7117(3) 0.6716(4) 0.124(4) Uani 1 1 d . . . . .
H65 H 0.7263 0.7367 0.6738 0.149 Uiso 1 1 calc R . . . .
C66 C 0.7603(5) 0.6567(3) 0.6782(3) 0.085(2) Uani 1 1 d . . . . .
H66 H 0.7036 0.6446 0.6847 0.102 Uiso 1 1 calc R . . . .
C67 C 0.8830(4) 0.5120(2) 0.6565(2) 0.0559(14) Uani 1 1 d . . . . .
C68 C 0.9413(4) 0.4722(3) 0.6825(3) 0.0706(16) Uani 1 1 d . . . . .
H68 H 0.9425 0.4642 0.7182 0.085 Uiso 1 1 calc R . . . .
C69 C 0.9990(6) 0.4434(3) 0.6573(4) 0.102(3) Uani 1 1 d . . . . .
H69 H 1.0389 0.4159 0.6755 0.123 Uiso 1 1 calc R . . . .
C70 C 0.9972(7) 0.4555(4) 0.6056(4) 0.112(3) Uani 1 1 d . . . . .
H70 H 1.0389 0.4376 0.5889 0.134 Uiso 1 1 calc R . . . .
C71 C 0.9374(6) 0.4921(4) 0.5785(3) 0.099(3) Uani 1 1 d . . . . .
H71 H 0.9336 0.4979 0.5422 0.119 Uiso 1 1 calc R . . . .
C72 C 0.8808(5) 0.5216(3) 0.6037(2) 0.0753(18) Uani 1 1 d . . . . .
H72 H 0.8404 0.5485 0.5847 0.090 Uiso 1 1 calc R . . . .
O1A O 0.006(2) 0.7546(14) 0.3728(14) 0.077(6) Uani 0.5 1 d D . P A 1
C76A C 0.022(3) 0.7974(16) 0.3365(18) 0.111(7) Uani 0.5 1 d D U P A 1
H76A H -0.0367 0.8157 0.3187 0.134 Uiso 0.5 1 calc R . P A 1
H76B H 0.0667 0.8249 0.3549 0.134 Uiso 0.5 1 calc R . P A 1
C75A C 0.058(3) 0.7662(18) 0.3003(16) 0.163(9) Uani 0.5 1 d D U P A 1
H75A H 0.0152 0.7696 0.2651 0.196 Uiso 0.5 1 calc R . P A 1
H75B H 0.1175 0.7831 0.2980 0.196 Uiso 0.5 1 calc R . P A 1
C74A C 0.0740(12) 0.7130(7) 0.3102(6) 0.193(6) Uani 1 1 d D U . . .
H74A H 0.1406 0.7055 0.3250 0.231 Uiso 0.5 1 calc R . P A 1
H74B H 0.0513 0.6908 0.2781 0.231 Uiso 0.5 1 calc R . P A 1
H74C H 0.0276 0.6969 0.2805 0.231 Uiso 0.5 1 calc R . P A 2
H74D H 0.1336 0.6944 0.3122 0.231 Uiso 0.5 1 calc R . P A 2
C73A C 0.0228(17) 0.7038(12) 0.3472(12) 0.094(7) Uani 0.5 1 d D U P A 1
H73A H 0.0566 0.6781 0.3743 0.112 Uiso 0.5 1 calc R . P A 1
H73B H -0.0371 0.6870 0.3297 0.112 Uiso 0.5 1 calc R . P A 1
Li20 Li 0.0249(8) 0.7658(5) 0.4464(4) 0.079(3) Uani 1 1 d . . . . .
O2A O -0.0174(17) 0.6961(15) 0.4739(11) 0.091(8) Uani 0.5 1 d . . P A 1
O3A O -0.0320(19) 0.8338(13) 0.4603(14) 0.092(7) Uani 0.5 1 d D . P A 1
C81A C -0.129(3) 0.8398(15) 0.4295(19) 0.114(14) Uani 0.5 1 d D U P A 1
H81A H -0.1333 0.8634 0.3983 0.136 Uiso 0.5 1 calc R . P A 1
H81B H -0.1577 0.8043 0.4181 0.136 Uiso 0.5 1 calc R . P A 1
C82A C -0.169(3) 0.865(2) 0.468(2) 0.24(3) Uani 0.5 1 d D U P A 1
H82A H -0.2123 0.8932 0.4501 0.283 Uiso 0.5 1 calc R . P A 1
H82B H -0.2052 0.8372 0.4813 0.283 Uiso 0.5 1 calc R . P A 1
C83A C -0.111(3) 0.8880(15) 0.5099(15) 0.23(2) Uani 0.5 1 d D U P A 1
H83A H -0.1250 0.8766 0.5433 0.276 Uiso 0.5 1 calc R . P A 1
H83B H -0.1131 0.9281 0.5074 0.276 Uiso 0.5 1 calc R . P A 1
C84A C -0.026(2) 0.8687(10) 0.5063(10) 0.143(10) Uani 0.5 1 d D U P A 1
H84A H 0.0024 0.8479 0.5386 0.172 Uiso 0.5 1 calc R . P A 1
H84B H 0.0154 0.8997 0.5043 0.172 Uiso 0.5 1 calc R . P A 1
O4A O 0.1453(19) 0.7779(8) 0.4860(10) 0.064(5) Uani 0.5 1 d . . P A 1
C6GA C 0.285(4) 0.825(2) 0.4829(19) 0.16(2) Uani 0.5 1 d . . P A 1
H6GA H 0.2884 0.8243 0.4455 0.193 Uiso 0.5 1 calc R . P A 1
H6GB H 0.3276 0.8531 0.5019 0.193 Uiso 0.5 1 calc R . P A 1
C77A C -0.001(3) 0.6944(14) 0.5269(11) 0.21(2) Uani 0.5 1 d . . P A 1
H77A H -0.0234 0.7279 0.5407 0.250 Uiso 0.5 1 calc R . P A 1
H77B H 0.0654 0.6898 0.5433 0.250 Uiso 0.5 1 calc R . P A 1
C78A C -0.050(3) 0.6502(16) 0.5366(10) 0.21(2) Uani 0.5 1 d . . P A 1
H78A H -0.0106 0.6175 0.5429 0.249 Uiso 0.5 1 calc R . P A 1
H78B H -0.0752 0.6566 0.5679 0.249 Uiso 0.5 1 calc R . P A 1
C79A C -0.120(2) 0.6436(17) 0.493(2) 0.114(14) Uani 0.5 1 d . . P A 1
H79A H -0.1779 0.6564 0.5012 0.137 Uiso 0.5 1 calc R . P A 1
H79B H -0.1268 0.6044 0.4852 0.137 Uiso 0.5 1 calc R . P A 1
C80A C -0.106(3) 0.6715(15) 0.4487(14) 0.088(9) Uani 0.5 1 d . . P A 1
H80A H -0.1549 0.6989 0.4355 0.105 Uiso 0.5 1 calc R . P A 1
H80B H -0.1017 0.6465 0.4198 0.105 Uiso 0.5 1 calc R . P A 1
C85A C 0.181(2) 0.8351(10) 0.4877(6) 0.063(5) Uani 0.5 1 d . . P A 1
H85A H 0.1797 0.8533 0.5213 0.076 Uiso 0.5 1 calc R . P A 1
H85B H 0.1452 0.8570 0.4579 0.076 Uiso 0.5 1 calc R . P A 1
C87A C 0.309(3) 0.7681(18) 0.5090(16) 0.15(2) Uani 0.5 1 d . . P A 1
H87A H 0.3570 0.7497 0.4952 0.181 Uiso 0.5 1 calc R . P A 1
H87B H 0.3306 0.7715 0.5478 0.181 Uiso 0.5 1 calc R . P A 1
C88A C 0.2374(18) 0.7441(10) 0.4971(13) 0.067(5) Uani 0.5 1 d . . P A 1
H88A H 0.2360 0.7180 0.5258 0.080 Uiso 0.5 1 calc R . P A 1
H88B H 0.2372 0.7225 0.4652 0.080 Uiso 0.5 1 calc R . P A 1
O1B O 0.034(2) 0.7535(15) 0.3736(12) 0.098(9) Uani 0.5 1 d . . P A 2
O2B O -0.020(2) 0.7055(15) 0.4700(11) 0.110(10) Uani 0.5 1 d . . P A 2
O3B O -0.0576(17) 0.8188(12) 0.4633(12) 0.086(7) Uani 0.5 1 d . . P A 2
O4B O 0.156(2) 0.7831(14) 0.4789(12) 0.105(9) Uani 0.5 1 d . . P A 2
C73B C 0.047(3) 0.7033(15) 0.3564(13) 0.174(18) Uani 0.5 1 d . . P A 2
H73C H -0.0105 0.6817 0.3496 0.208 Uiso 0.5 1 calc R . P A 2
H73D H 0.0961 0.6839 0.3823 0.208 Uiso 0.5 1 calc R . P A 2
C75B C 0.085(2) 0.774(2) 0.2987(18) 0.192(19) Uani 0.5 1 d . . P A 2
H75C H 0.1499 0.7839 0.3004 0.230 Uiso 0.5 1 calc R . P A 2
H75D H 0.0440 0.7855 0.2649 0.230 Uiso 0.5 1 calc R . P A 2
C76B C 0.056(4) 0.7909(17) 0.342(2) 0.19(3) Uani 0.5 1 d . . P A 2
H76C H 0.1047 0.8142 0.3629 0.225 Uiso 0.5 1 calc R . P A 2
H76D H 0.0007 0.8141 0.3286 0.225 Uiso 0.5 1 calc R . P A 2
C77B C 0.0308(15) 0.6639(10) 0.5119(10) 0.105(8) Uani 0.5 1 d . U P A 2
H77C H 0.0850 0.6495 0.5006 0.126 Uiso 0.5 1 calc R . P A 2
H77D H 0.0542 0.6831 0.5458 0.126 Uiso 0.5 1 calc R . P A 2
C78B C -0.026(2) 0.6187(10) 0.5204(10) 0.098(6) Uani 0.5 1 d . U P A 2
H78C H -0.0033 0.5848 0.5076 0.118 Uiso 0.5 1 calc R . P A 2
H78D H -0.0217 0.6146 0.5586 0.118 Uiso 0.5 1 calc R . P A 2
C79B C -0.117(3) 0.6274(19) 0.4939(16) 0.107(10) Uani 0.5 1 d . U P A 2
H79C H -0.1567 0.6321 0.5189 0.129 Uiso 0.5 1 calc R . P A 2
H79D H -0.1410 0.5969 0.4699 0.129 Uiso 0.5 1 calc R . P A 2
C80B C -0.112(4) 0.6835(19) 0.4608(18) 0.142(15) Uani 0.5 1 d . U P A 2
H80C H -0.1350 0.6760 0.4227 0.171 Uiso 0.5 1 calc R . P A 2
H80D H -0.1530 0.7109 0.4708 0.171 Uiso 0.5 1 calc R . P A 2
C81B C -0.134(3) 0.8456(19) 0.4312(17) 0.132(15) Uani 0.5 1 d . U P A 2
H81C H -0.1739 0.8184 0.4090 0.159 Uiso 0.5 1 calc R . P A 2
H81D H -0.1109 0.8704 0.4073 0.159 Uiso 0.5 1 calc R . P A 2
C82B C -0.188(2) 0.8764(18) 0.4591(17) 0.144(10) Uani 0.5 1 d . U P A 2
H82C H -0.2520 0.8624 0.4538 0.173 Uiso 0.5 1 calc R . P A 2
H82D H -0.1890 0.9157 0.4511 0.173 Uiso 0.5 1 calc R . P A 2
C83B C -0.120(2) 0.8609(14) 0.5193(11) 0.148(10) Uani 0.5 1 d . U P A 2
H83C H -0.0990 0.8949 0.5387 0.178 Uiso 0.5 1 calc R . P A 2
H83D H -0.1565 0.8402 0.5395 0.178 Uiso 0.5 1 calc R . P A 2
C84B C -0.0510(17) 0.8337(12) 0.5163(8) 0.152(11) Uani 0.5 1 d . U P A 2
H84C H -0.0472 0.8007 0.5383 0.183 Uiso 0.5 1 calc R . P A 2
H84D H 0.0058 0.8553 0.5297 0.183 Uiso 0.5 1 calc R . P A 2
C85B C 0.196(3) 0.8336(17) 0.4770(18) 0.19(2) Uani 0.5 1 d . . P A 2
H85C H 0.1739 0.8482 0.4408 0.231 Uiso 0.5 1 calc R . P A 2
H85D H 0.1735 0.8584 0.5010 0.231 Uiso 0.5 1 calc R . P A 2
C86B C 0.283(3) 0.8341(16) 0.4892(14) 0.097(12) Uani 0.5 1 d . . P A 2
H86A H 0.3069 0.8638 0.5143 0.117 Uiso 0.5 1 calc R . P A 2
H86B H 0.3075 0.8389 0.4575 0.117 Uiso 0.5 1 calc R . P A 2
C87B C 0.3096(18) 0.7821(12) 0.5132(15) 0.085(9) Uani 0.5 1 d . . P A 2
H87C H 0.3203 0.7839 0.5521 0.102 Uiso 0.5 1 calc R . P A 2
H87D H 0.3658 0.7679 0.5040 0.102 Uiso 0.5 1 calc R . P A 2
C88B C 0.211(2) 0.7420(17) 0.4847(16) 0.119(13) Uani 0.5 1 d . . P A 2
H88C H 0.2140 0.7252 0.4508 0.142 Uiso 0.5 1 calc R . P A 2
H88D H 0.1972 0.7142 0.5090 0.142 Uiso 0.5 1 calc R . P A 2
O6 O 0.1873(9) 0.5774(6) 0.6299(6) 0.262(5) Uiso 1 1 d . . . . .
C93 C 0.1558(9) 0.6319(5) 0.6209(5) 0.163(4) Uiso 1 1 d D . . . .
H93A H 0.1861 0.6488 0.5951 0.195 Uiso 1 1 calc R . . . .
H93B H 0.0883 0.6315 0.6049 0.195 Uiso 1 1 calc R . . . .
C94 C 0.1718(9) 0.6614(5) 0.6628(5) 0.168(5) Uiso 1 1 d D . . . .
H94A H 0.1149 0.6815 0.6642 0.201 Uiso 1 1 calc R . . . .
H94B H 0.2203 0.6883 0.6614 0.201 Uiso 1 1 calc R . . . .
C95 C 0.2008(9) 0.6293(5) 0.7093(5) 0.160(4) Uiso 1 1 d . . . . .
H95A H 0.1614 0.6360 0.7341 0.192 Uiso 1 1 calc R . . . .
H95B H 0.2660 0.6370 0.7274 0.192 Uiso 1 1 calc R . . . .
C96 C 0.1897(10) 0.5726(6) 0.6886(6) 0.183(5) Uiso 1 1 d . . . . .
H96A H 0.1315 0.5565 0.6935 0.220 Uiso 1 1 calc R . . . .
H96B H 0.2421 0.5497 0.7070 0.220 Uiso 1 1 calc R . . . .
O5 O 0.3193(15) 0.2261(10) 0.9915(8) 0.390(10) Uiso 1 1 d . . . . .
C89 C 0.3779(14) 0.2779(9) 0.9987(8) 0.257(8) Uiso 1 1 d . . . . .
H89A H 0.3567 0.3040 0.9695 0.308 Uiso 1 1 calc R . . . .
H89B H 0.3811 0.2958 1.0329 0.308 Uiso 1 1 calc R . . . .
C90 C 0.4604(9) 0.2526(5) 0.9968(5) 0.151(4) Uiso 1 1 d . . . . .
H90A H 0.5033 0.2544 1.0322 0.181 Uiso 1 1 calc R . . . .
H90B H 0.4890 0.2728 0.9721 0.181 Uiso 1 1 calc R . . . .
C91 C 0.4492(12) 0.1971(7) 0.9806(7) 0.220(7) Uiso 1 1 d . . . . .
H91A H 0.4807 0.1920 0.9517 0.264 Uiso 1 1 calc R . . . .
H91B H 0.4824 0.1744 1.0105 0.264 Uiso 1 1 calc R . . . .
C92 C 0.3595(18) 0.1767(11) 0.9634(10) 0.335(13) Uiso 1 1 d . . . . .
H92A H 0.3511 0.1407 0.9785 0.403 Uiso 1 1 calc R . . . .
H92B H 0.3364 0.1764 0.9246 0.403 Uiso 1 1 calc R . . . .
O7 O 1.238(2) 0.4139(10) 0.8553(11) 0.439(13) Uiso 1 1 d . . . . .
C97 C 1.159(2) 0.4284(11) 0.8203(11) 0.346(14) Uiso 1 1 d . . . . .
H97A H 1.1677 0.4624 0.8018 0.415 Uiso 1 1 calc R . . . .
H97B H 1.1080 0.4334 0.8379 0.415 Uiso 1 1 calc R . . . .
C98 C 1.1407(9) 0.3800(6) 0.7821(5) 0.168(5) Uiso 1 1 d D . . . .
H98A H 1.1181 0.3479 0.7980 0.202 Uiso 1 1 calc R . . . .
H98B H 1.0962 0.3893 0.7485 0.202 Uiso 1 1 calc R . . . .
C99 C 1.2249(11) 0.3725(7) 0.7758(6) 0.207(6) Uiso 1 1 d D . . . .
H99A H 1.2254 0.3771 0.7382 0.248 Uiso 1 1 calc R . . . .
H99B H 1.2468 0.3354 0.7870 0.248 Uiso 1 1 calc R . . . .
C100 C 1.2877(14) 0.4152(8) 0.8100(8) 0.250(8) Uiso 1 1 d . . . . .
H10A H 1.2838 0.4512 0.7926 0.300 Uiso 1 1 calc R . . . .
H10B H 1.3530 0.4034 0.8212 0.300 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Y1 P1 3.0516(14) . ?
Y1 P2 2.9482(14) . ?
Y1 P3 2.9957(14) . ?
Y1 P4 2.9156(15) . ?
Y1 N1 2.303(4) . ?
Y1 N3 2.320(4) . ?
Y1 N2 2.304(4) . ?
Y1 N4 2.313(4) . ?
P1 N1 1.671(4) . ?
P1 C7 1.853(6) . ?
P1 C13 1.845(5) . ?
P2 N2 1.666(4) . ?
P2 C25 1.833(6) . ?
P2 C31 1.840(5) . ?
P3 N3 1.672(4) . ?
P3 C43 1.842(5) . ?
P3 C49 1.848(5) . ?
P4 N4 1.671(4) . ?
P4 C61 1.833(6) . ?
P4 C67 1.830(5) . ?
N1 C1 1.419(6) . ?
N3 C37 1.406(6) . ?
N2 C19 1.407(6) . ?
N4 C55 1.412(6) . ?
C1 C2 1.397(7) . ?
C1 C6 1.385(7) . ?
C2 C3 1.384(8) . ?
C3 C4 1.384(9) . ?
C4 C5 1.364(8) . ?
C5 C6 1.395(7) . ?
C7 C8 1.387(8) . ?
C7 C12 1.387(8) . ?
C8 C9 1.391(9) . ?
C9 C10 1.361(12) . ?
C10 C11 1.371(12) . ?
C11 C12 1.383(10) . ?
C13 C14 1.385(7) . ?
C13 C18 1.386(7) . ?
C14 C15 1.380(8) . ?
C15 C16 1.362(9) . ?
C16 C17 1.392(9) . ?
C17 C18 1.383(7) . ?
C37 C38 1.406(7) . ?
C37 C42 1.382(7) . ?
C38 C39 1.375(8) . ?
C39 C40 1.372(9) . ?
C40 C41 1.363(9) . ?
C41 C42 1.399(8) . ?
C43 C44 1.377(7) . ?
C43 C48 1.391(7) . ?
C44 C45 1.406(8) . ?
C45 C46 1.376(9) . ?
C46 C47 1.376(9) . ?
C47 C48 1.384(8) . ?
C49 C54 1.392(7) . ?
C49 C50 1.399(7) . ?
C54 C53 1.379(8) . ?
C53 C52 1.371(9) . ?
C52 C51 1.364(9) . ?
C51 C50 1.375(8) . ?
C19 C24 1.397(7) . ?
C19 C20 1.388(7) . ?
C24 C23 1.384(8) . ?
C23 C22 1.381(9) . ?
C22 C21 1.372(9) . ?
C21 C20 1.387(8) . ?
C25 C30 1.389(8) . ?
C25 C26 1.398(8) . ?
C30 C29 1.386(10) . ?
C29 C28 1.367(12) . ?
C28 C27 1.358(12) . ?
C27 C26 1.374(10) . ?
C31 C36 1.389(7) . ?
C31 C32 1.396(7) . ?
C36 C35 1.390(8) . ?
C35 C34 1.377(9) . ?
C34 C33 1.383(10) . ?
C33 C32 1.375(8) . ?
C55 C56 1.385(7) . ?
C55 C60 1.399(7) . ?
C56 C57 1.396(8) . ?
C57 C58 1.356(8) . ?
C58 C59 1.382(9) . ?
C59 C60 1.385(8) . ?
C61 C62 1.379(8) . ?
C61 C66 1.376(8) . ?
C62 C63 1.375(9) . ?
C63 C64 1.357(10) . ?
C64 C65 1.362(10) . ?
C65 C66 1.387(10) . ?
C67 C68 1.374(8) . ?
C67 C72 1.395(8) . ?
C68 C69 1.399(9) . ?
C69 C70 1.377(12) . ?
C70 C71 1.343(12) . ?
C71 C72 1.394(10) . ?
O1A C76A 1.48(4) . ?
O1A C73A 1.47(4) . ?
O1A Li20 1.90(4) . ?
C76A C75A 1.43(5) . ?
C75A C74A 1.35(4) . ?
C74A C73A 1.39(3) . ?
C74A C73B 1.38(4) . ?
C74A C75B 1.54(5) . ?
Li20 O2A 2.02(3) . ?
Li20 O3A 1.95(4) . ?
Li20 O4A 1.87(3) . ?
Li20 O1B 1.96(3) . ?
Li20 O2B 1.80(4) . ?
Li20 O3B 1.92(3) . ?
Li20 O4B 1.97(3) . ?
O2A C77A 1.35(4) . ?
O2A C80A 1.46(5) . ?
O3A C81A 1.48(4) . ?
O3A C84A 1.46(4) . ?
C81A C82A 1.43(6) . ?
C82A C83A 1.34(4) . ?
C83A C84A 1.38(3) . ?
O4A C85A 1.50(3) . ?
O4A C88A 1.57(4) . ?
C6GA C85A 1.61(6) . ?
C6GA C87A 1.56(6) . ?
C77A C78A 1.37(4) . ?
C78A C79A 1.34(5) . ?
C79A C80A 1.41(7) . ?
C87A C88A 1.19(5) . ?
O1B C73B 1.35(4) . ?
O1B C76B 1.34(5) . ?
O2B C77B 1.56(4) . ?
O2B C80B 1.43(6) . ?
O3B C81B 1.40(4) . ?
O3B C84B 1.41(3) . ?
O4B C85B 1.39(5) . ?
O4B C88B 1.29(5) . ?
C75B C76B 1.37(6) . ?
C77B C78B 1.45(4) . ?
C78B C79B 1.38(5) . ?
C79B C80B 1.64(7) . ?
C81B C82B 1.43(5) . ?
C82B C83B 1.70(4) . ?
C83B C84B 1.24(3) . ?
C85B C86B 1.26(6) . ?
C86B C87B 1.44(5) . ?
C87B C88B 1.78(4) . ?
O6 C93 1.422(15) . ?
O6 C96 1.531(16) . ?
C93 C94 1.290(12) . ?
C94 C95 1.426(15) . ?
C95 C96 1.493(16) . ?
O5 C89 1.53(2) . ?
O5 C92 1.61(3) . ?
C89 C90 1.390(19) . ?
C90 C91 1.430(18) . ?
C91 C92 1.40(2) . ?
O7 C97 1.35(3) . ?
O7 C100 1.54(3) . ?
C97 C98 1.54(3) . ?
C98 C99 1.319(13) . ?
C99 C100 1.54(2) . ?

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
P2 Y1 P1 73.62(4) . . ?
P2 Y1 P3 110.50(4) . . ?
P3 Y1 P1 161.62(4) . . ?
P4 Y1 P1 107.18(4) . . ?
P4 Y1 P2 159.84(4) . . ?
P4 Y1 P3 75.35(4) . . ?
N1 Y1 P1 32.72(9) . . ?
N1 Y1 P2 94.38(10) . . ?
N1 Y1 P3 129.77(10) . . ?
N1 Y1 P4 96.01(10) . . ?
N1 Y1 N3 102.16(14) . . ?
N1 Y1 N2 126.03(14) . . ?
N1 Y1 N4 103.92(14) . . ?
N3 Y1 P1 129.22(10) . . ?
N3 Y1 P2 98.25(10) . . ?
N3 Y1 P3 33.73(10) . . ?
N3 Y1 P4 96.38(10) . . ?
N2 Y1 P1 98.04(10) . . ?
N2 Y1 P2 34.29(10) . . ?
N2 Y1 P3 93.94(11) . . ?
N2 Y1 P4 128.55(10) . . ?
N2 Y1 N3 101.23(14) . . ?
N2 Y1 N4 100.07(14) . . ?
N4 Y1 P1 95.40(10) . . ?
N4 Y1 P2 125.37(10) . . ?
N4 Y1 P3 96.17(10) . . ?
N4 Y1 P4 34.94(10) . . ?
N4 Y1 N3 126.16(14) . . ?
N1 P1 Y1 48.18(13) . . ?
N1 P1 C7 108.8(2) . . ?
N1 P1 C13 108.7(2) . . ?
C7 P1 Y1 131.95(18) . . ?
C13 P1 Y1 124.14(17) . . ?
C13 P1 C7 102.2(2) . . ?
N2 P2 Y1 51.19(14) . . ?
N2 P2 C25 109.6(2) . . ?
N2 P2 C31 107.9(2) . . ?
C25 P2 Y1 127.44(18) . . ?
C25 P2 C31 103.5(2) . . ?
C31 P2 Y1 128.25(17) . . ?
N3 P3 Y1 50.39(14) . . ?
N3 P3 C43 110.1(2) . . ?
N3 P3 C49 108.6(2) . . ?
C43 P3 Y1 126.20(17) . . ?
C43 P3 C49 102.8(2) . . ?
C49 P3 Y1 130.16(16) . . ?
N4 P4 Y1 52.43(14) . . ?
N4 P4 C61 110.0(2) . . ?
N4 P4 C67 109.9(2) . . ?
C61 P4 Y1 129.93(18) . . ?
C67 P4 Y1 127.73(18) . . ?
C67 P4 C61 102.0(2) . . ?
P1 N1 Y1 99.10(18) . . ?
C1 N1 Y1 133.7(3) . . ?
C1 N1 P1 127.2(3) . . ?
P3 N3 Y1 95.88(18) . . ?
C37 N3 Y1 136.1(3) . . ?
C37 N3 P3 127.8(3) . . ?
P2 N2 Y1 94.52(18) . . ?
C19 N2 Y1 136.9(3) . . ?
C19 N2 P2 127.8(3) . . ?
P4 N4 Y1 92.64(17) . . ?
C55 N4 Y1 138.1(3) . . ?
C55 N4 P4 129.3(3) . . ?
C2 C1 N1 116.8(4) . . ?
C6 C1 N1 125.3(4) . . ?
C6 C1 C2 117.9(5) . . ?
C3 C2 C1 121.2(5) . . ?
C2 C3 C4 120.0(6) . . ?
C5 C4 C3 119.5(5) . . ?
C4 C5 C6 120.8(6) . . ?
C1 C6 C5 120.6(5) . . ?
C8 C7 P1 126.6(5) . . ?
C12 C7 P1 115.5(5) . . ?
C12 C7 C8 117.9(6) . . ?
C7 C8 C9 120.6(7) . . ?
C10 C9 C8 121.2(8) . . ?
C9 C10 C11 118.5(8) . . ?
C10 C11 C12 121.6(8) . . ?
C11 C12 C7 120.3(7) . . ?
C14 C13 P1 120.6(4) . . ?
C14 C13 C18 118.4(5) . . ?
C18 C13 P1 120.6(4) . . ?
C15 C14 C13 120.7(6) . . ?
C16 C15 C14 120.5(6) . . ?
C15 C16 C17 120.0(6) . . ?
C18 C17 C16 119.3(6) . . ?
C17 C18 C13 121.1(5) . . ?
N3 C37 C38 117.5(5) . . ?
C42 C37 N3 125.3(5) . . ?
C42 C37 C38 117.2(5) . . ?
C39 C38 C37 121.1(6) . . ?
C40 C39 C38 120.9(6) . . ?
C41 C40 C39 119.2(6) . . ?
C40 C41 C42 120.8(6) . . ?
C37 C42 C41 120.9(5) . . ?
C44 C43 P3 120.9(4) . . ?
C44 C43 C48 117.8(5) . . ?
C48 C43 P3 120.9(4) . . ?
C43 C44 C45 121.2(6) . . ?
C46 C45 C44 119.9(6) . . ?
C47 C46 C45 119.3(6) . . ?
C46 C47 C48 120.5(6) . . ?
C47 C48 C43 121.3(6) . . ?
C54 C49 P3 127.1(4) . . ?
C54 C49 C50 117.0(5) . . ?
C50 C49 P3 115.8(4) . . ?
C53 C54 C49 121.1(6) . . ?
C52 C53 C54 120.9(6) . . ?
C51 C52 C53 118.6(6) . . ?
C52 C51 C50 121.6(6) . . ?
C51 C50 C49 120.7(6) . . ?
C24 C19 N2 117.7(5) . . ?
C20 C19 N2 124.8(5) . . ?
C20 C19 C24 117.4(5) . . ?
C23 C24 C19 121.0(6) . . ?
C22 C23 C24 120.5(6) . . ?
C21 C22 C23 119.5(6) . . ?
C22 C21 C20 120.1(6) . . ?
C21 C20 C19 121.6(5) . . ?
C30 C25 P2 116.6(4) . . ?
C30 C25 C26 116.9(6) . . ?
C26 C25 P2 126.5(5) . . ?
C29 C30 C25 120.5(7) . . ?
C28 C29 C30 121.5(8) . . ?
C27 C28 C29 118.5(8) . . ?
C28 C27 C26 121.4(8) . . ?
C27 C26 C25 121.2(8) . . ?
C36 C31 P2 121.2(4) . . ?
C36 C31 C32 118.4(5) . . ?
C32 C31 P2 120.1(4) . . ?
C31 C36 C35 120.3(5) . . ?
C34 C35 C36 120.8(6) . . ?
C35 C34 C33 118.9(6) . . ?
C32 C33 C34 121.0(6) . . ?
C33 C32 C31 120.6(6) . . ?
C56 C55 N4 125.1(5) . . ?
C56 C55 C60 117.4(5) . . ?
C60 C55 N4 117.5(5) . . ?
C55 C56 C57 120.2(5) . . ?
C58 C57 C56 122.3(6) . . ?
C57 C58 C59 118.1(6) . . ?
C58 C59 C60 120.9(6) . . ?
C59 C60 C55 121.1(5) . . ?
C62 C61 P4 126.3(5) . . ?
C66 C61 P4 117.0(4) . . ?
C66 C61 C62 116.7(6) . . ?
C63 C62 C61 121.6(6) . . ?
C64 C63 C62 121.0(7) . . ?
C63 C64 C65 118.6(7) . . ?
C64 C65 C66 120.6(7) . . ?
C61 C66 C65 121.4(6) . . ?
C68 C67 P4 122.0(4) . . ?
C68 C67 C72 118.1(5) . . ?
C72 C67 P4 119.8(5) . . ?
C67 C68 C69 121.1(7) . . ?
C70 C69 C68 119.1(8) . . ?
C71 C70 C69 121.0(8) . . ?
C70 C71 C72 120.1(8) . . ?
C71 C72 C67 120.5(7) . . ?
C76A O1A Li20 123(3) . . ?
C73A O1A C76A 104(3) . . ?
C73A O1A Li20 126(3) . . ?
C75A C76A O1A 101(3) . . ?
C74A C75A C76A 118(3) . . ?
C75A C74A C73A 101.2(19) . . ?
C73B C74A C75B 114(3) . . ?
C74A C73A O1A 111.1(19) . . ?
O1A Li20 O2A 104.9(14) . . ?
O1A Li20 O3A 110.5(18) . . ?
O3A Li20 O2A 118.4(12) . . ?
O4A Li20 O1A 118.1(13) . . ?
O4A Li20 O2A 106.3(13) . . ?
O4A Li20 O3A 99.3(11) . . ?
O1B Li20 O4B 99.1(14) . . ?
O2B Li20 O1B 109.0(15) . . ?
O2B Li20 O3B 99.6(15) . . ?
O2B Li20 O4B 116.3(16) . . ?
O3B Li20 O1B 121.8(16) . . ?
O3B Li20 O4B 112.0(13) . . ?
C77A O2A Li20 114(2) . . ?
C77A O2A C80A 111(3) . . ?
C80A O2A Li20 121(2) . . ?
C81A O3A Li20 113(2) . . ?
C84A O3A Li20 136(3) . . ?
C84A O3A C81A 104(2) . . ?
C82A C81A O3A 100(3) . . ?
C83A C82A C81A 118(3) . . ?
C82A C83A C84A 103(2) . . ?
C83A C84A O3A 113(2) . . ?
C85A O4A Li20 116.9(19) . . ?
C85A O4A C88A 102(2) . . ?
C88A O4A Li20 134.1(13) . . ?
C87A C6GA C85A 103(3) . . ?
O2A C77A C78A 104(2) . . ?
C79A C78A C77A 106(3) . . ?
C78A C79A C80A 114(3) . . ?
C79A C80A O2A 97(3) . . ?
O4A C85A C6GA 101(3) . . ?
C88A C87A C6GA 104(3) . . ?
C87A C88A O4A 118(3) . . ?
C73B O1B Li20 121(2) . . ?
C76B O1B Li20 126(3) . . ?
C76B O1B C73B 110(3) . . ?
C77B O2B Li20 129(2) . . ?
C80B O2B Li20 133(3) . . ?
C80B O2B C77B 99(3) . . ?
C81B O3B Li20 131(3) . . ?
C81B O3B C84B 109(3) . . ?
C84B O3B Li20 121(2) . . ?
C85B O4B Li20 125(3) . . ?
C88B O4B Li20 115(2) . . ?
C88B O4B C85B 116(4) . . ?
O1B C73B C74A 103(3) . . ?
C76B C75B C74A 94(2) . . ?
O1B C76B C75B 118(4) . . ?
C78B C77B O2B 114(2) . . ?
C79B C78B C77B 110(3) . . ?
C78B C79B C80B 103(3) . . ?
O2B C80B C79B 113(4) . . ?
O3B C81B C82B 115(3) . . ?
C81B C82B C83B 94(2) . . ?
C84B C83B C82B 112(2) . . ?
C83B C84B O3B 110(2) . . ?
C86B C85B O4B 115(4) . . ?
C85B C86B C87B 105(3) . . ?
C86B C87B C88B 102(3) . . ?
O4B C88B C87B 93(3) . . ?
C93 O6 C96 99.5(12) . . ?
C94 C93 O6 113.9(13) . . ?
C93 C94 C95 111.6(13) . . ?
C94 C95 C96 103.1(11) . . ?
C95 C96 O6 105.3(12) . . ?
C89 O5 C92 115(2) . . ?
C90 C89 O5 96.1(17) . . ?
C89 C90 C91 113.5(15) . . ?
C92 C91 C90 118.2(19) . . ?
C91 C92 O5 91(2) . . ?
C97 O7 C100 89(2) . . ?
O7 C97 C98 103(2) . . ?
C99 C98 C97 99.5(16) . . ?
C98 C99 C100 107.1(15) . . ?
C99 C100 O7 95.4(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
