#------------------------------------------------------------------------------
#$Date: 2015-07-12 21:19:11 +0300 (Sun, 12 Jul 2015) $
#$Revision: 148155 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117477.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117477
loop_
_publ_author_name
'Franziska Volcker'
'Felix M. Muck'
'Konstantinos D. Vogiatzis'
'Karin Fink'
'Peter W. Roesky'
_publ_section_title
;
 Bi- and trimetallic rare-earth-palladium complexes ligated by
 phosphinoamides
;
_journal_name_full               Chem.Commun.
_journal_page_first              11761
_journal_paper_doi               10.1039/C5cc03944d
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         '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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-05-12 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.427(6)
_cell_length_b                   14.576(3)
_cell_length_c                   29.040(6)
_cell_measurement_reflns_used    32017
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      1.44
_cell_volume                     11559(5)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction
'STOE X-RED & X-SHAPE, PLATON (A.L.Spek, 2009)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_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_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_source                   'sealed tube, 12x0.4mm long-fine focus'
_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_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_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
_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_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0752
_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
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                12407
_reflns_number_total             24548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc03944d2.cif
_cod_data_source_block           2a
_cod_original_cell_volume        11559(4)
_cod_database_code               7117477
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All 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)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P1 Pd1 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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Pd1 P1 N1 Y1 -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 . . . .
