#------------------------------------------------------------------------------
#$Date: 2015-07-12 21:19:11 +0300 (Sun, 12 Jul 2015) $
#$Revision: 148155 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117479.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_7117479
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         '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_name_systematic
;
 ?
;
_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   geom
_audit_creation_date             2015-03-05
_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                 104.10(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.911(3)
_cell_length_b                   24.635(5)
_cell_length_c                   26.155(5)
_cell_measurement_reflns_used    47228
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      1.41
_cell_volume                     9318(3)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 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_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_source                   'sealed tube, 12x0.4mm long-fine focus'
_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_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
_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_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0831
_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
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                11193
_reflns_number_total             19814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc03944d2.cif
_cod_data_source_block           Y(PN)4
_cod_database_code               7117479
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
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)
;
_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
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 . . . .
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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
