#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:27:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179845 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/41/7014165.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_7014165
loop_
_publ_author_name
'Mokuolu, Q. Folashade'
'Duckmanton, Paul A.'
'Hitchcock, Peter B.'
'Wilson, Claire'
'Blake, Alexander J.'
'Shukla, Lena'
'Love, Jason B.'
_publ_section_title
;
 Early-late, mixed-metal compounds supported by amidophosphine ligands.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1960
_journal_page_last               1970
_journal_paper_doi               10.1039/b402409e
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C108 H132 Li4 N4 P4).(3(C5 H12)'
_chemical_formula_sum            'C123 H168 Li4 N4 P4'
_chemical_formula_weight         1854.25
_chemical_name_common            ((Li(Ph2PC6H3NCHtBu2))4).3(pentane)
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-09-14T16:45:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.091(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.5865(16)
_cell_length_b                   12.2440(4)
_cell_length_c                   32.9959(19)
_cell_measurement_reflns_used    33953
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.967
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     11549.0(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.11
_diffrn_reflns_av_unetI/netI     0.1077
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21796
_diffrn_reflns_theta_full        22
_diffrn_reflns_theta_max         22
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9779
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         7027
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0862P)²+18.3579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                4542
_reflns_number_total             7027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402409e.txt
_cod_data_source_block           sep901
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7014165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.1372(3) -0.0595(7) 0.2740(2) 0.051(2) Uani 1 1 d . . .
Li2 Li 0.0171(3) -0.0798(6) 0.1632(2) 0.047(2) Uani 1 1 d . . .
P1 P 0.06491(4) 0.03932(9) 0.07411(4) 0.0382(4) Uani 1 1 d . A 1
P2 P 0.00399(4) -0.27121(9) 0.43041(4) 0.0396(4) Uani 1 1 d . B 1
N1 N 0.13482(12) -0.0701(3) 0.21543(11) 0.0389(9) Uani 1 1 d . A 1
N2 N 0.11212(12) -0.0674(3) 0.32835(11) 0.0380(9) Uani 1 1 d . A 1
C1 C 0.06368(14) 0.0472(3) 0.12979(13) 0.0328(11) Uani 1 1 d . A 1
C2 C 0.09614(15) -0.0192(3) 0.15011(13) 0.0360(11) Uani 1 1 d . A 1
H2 H 0.1156 -0.0657 0.1344 0.043 Uiso 1 1 calc R A 1
C3 C 0.10148(15) -0.0204(3) 0.19331(13) 0.0339(11) Uani 1 1 d . A 1
C4 C 0.06507(15) 0.0380(3) 0.21423(14) 0.0362(11) Uani 1 1 d . A 1
H4 H 0.0636 0.033 0.2429 0.043 Uiso 1 1 calc R A 1
C5 C 0.03217(15) 0.1008(3) 0.19439(14) 0.0369(11) Uani 1 1 d . A 1
H5 H 0.0097 0.14 0.2098 0.044 Uiso 1 1 calc R A 1
C6 C 0.03104(15) 0.1081(3) 0.15202(14) 0.0369(11) Uani 1 1 d . A 1
H6 H 0.0088 0.1532 0.1387 0.044 Uiso 1 1 calc R A 1
C7 C 0.11064(16) 0.1383(3) 0.06125(14) 0.0386(12) Uani 1 1 d . A 1
C8 C 0.14424(18) 0.1749(4) 0.08826(17) 0.0585(15) Uani 1 1 d . A 1
H8 H 0.1423 0.1543 0.116 0.07 Uiso 1 1 calc R A 1
C9 C 0.1810(2) 0.2422(5) 0.0753(2) 0.0752(18) Uani 1 1 d . A 1
H9 H 0.2036 0.2673 0.0943 0.09 Uiso 1 1 calc R A 1
C10 C 0.1845(2) 0.2719(5) 0.03521(19) 0.0665(16) Uani 1 1 d . A 1
H10 H 0.2101 0.3152 0.0263 0.08 Uiso 1 1 calc R A 1
C11 C 0.1508(2) 0.2384(4) 0.00814(16) 0.0567(14) Uani 1 1 d . A 1
H11 H 0.1522 0.2617 -0.0193 0.068 Uiso 1 1 calc R A 1
C12 C 0.11475(17) 0.1711(4) 0.02062(15) 0.0478(13) Uani 1 1 d . A 1
H12 H 0.0924 0.1465 0.0014 0.057 Uiso 1 1 calc R A 1
C13 C 0.01197(16) 0.1139(3) 0.05886(13) 0.0366(11) Uani 1 1 d . A 1
C14 C 0.00713(16) 0.2263(4) 0.06128(14) 0.0425(12) Uani 1 1 d . A 1
H14 H 0.0322 0.2689 0.0717 0.051 Uiso 1 1 calc R A 1
C15 C -0.03339(17) 0.2775(4) 0.04885(15) 0.0481(13) Uani 1 1 d . A 1
H15 H -0.0363 0.3545 0.051 0.058 Uiso 1 1 calc R A 1
C16 C -0.06970(17) 0.2165(4) 0.03327(14) 0.0487(13) Uani 1 1 d . A 1
H16 H -0.0977 0.2517 0.0247 0.058 Uiso 1 1 calc R A 1
C17 C -0.06562(17) 0.1055(4) 0.03004(14) 0.0471(13) Uani 1 1 d . A 1
H17 H -0.0906 0.0638 0.019 0.057 Uiso 1 1 calc R A 1
C18 C -0.02480(16) 0.0534(4) 0.04298(13) 0.0408(12) Uani 1 1 d . A 1
H18 H -0.0222 -0.0237 0.0409 0.049 Uiso 1 1 calc R A 1
C19 C 0.17164(15) -0.1321(4) 0.19355(14) 0.0438(12) Uani 1 1 d . A 1
H19 H 0.1611 -0.1339 0.1646 0.053 Uiso 1 1 calc R A 1
C20 C 0.21924(16) -0.0669(4) 0.19316(15) 0.0485(13) Uani 1 1 d . A 1
C21 C 0.2471(2) -0.0745(5) 0.23287(19) 0.0832(19) Uani 1 1 d . A 1
H21A H 0.2546 -0.1511 0.2385 0.125 Uiso 1 1 calc R A 1
H21B H 0.2284 -0.0446 0.2551 0.125 Uiso 1 1 calc R A 1
H21C H 0.2762 -0.0326 0.2303 0.125 Uiso 1 1 calc R A 1
C22 C 0.2511(2) -0.1054(6) 0.1588(2) 0.092(2) Uani 1 1 d . A 1
H22A H 0.2585 -0.1829 0.1625 0.138 Uiso 1 1 calc R A 1
H22B H 0.2802 -0.0628 0.1591 0.138 Uiso 1 1 calc R A 1
H22C H 0.2352 -0.095 0.1328 0.138 Uiso 1 1 calc R A 1
C23 C 0.20911(19) 0.0538(5) 0.18576(19) 0.0774(19) Uani 1 1 d . A 1
H23A H 0.1911 0.062 0.1607 0.116 Uiso 1 1 calc R A 1
H23B H 0.2387 0.0938 0.1833 0.116 Uiso 1 1 calc R A 1
H23C H 0.1911 0.0832 0.2085 0.116 Uiso 1 1 calc R A 1
C24 C 0.16894(16) -0.2534(4) 0.20845(15) 0.0478(13) Uani 1 1 d . A 1
C25 C 0.2062(2) -0.3261(5) 0.18878(18) 0.0738(17) Uani 1 1 d . A 1
H25A H 0.2373 -0.3002 0.1966 0.111 Uiso 1 1 calc R A 1
H25B H 0.2029 -0.3229 0.1592 0.111 Uiso 1 1 calc R A 1
H25C H 0.202 -0.4016 0.198 0.111 Uiso 1 1 calc R A 1
C26 C 0.17215(19) -0.2682(4) 0.25495(16) 0.0596(15) Uani 1 1 d . A 1
H26A H 0.1486 -0.2223 0.2681 0.089 Uiso 1 1 calc R A 1
H26B H 0.2034 -0.2469 0.2643 0.089 Uiso 1 1 calc R A 1
H26C H 0.1665 -0.345 0.2619 0.089 Uiso 1 1 calc R A 1
C27 C 0.12080(17) -0.2972(4) 0.19545(17) 0.0599(15) Uani 1 1 d . A 1
H27A H 0.0962 -0.2527 0.2079 0.09 Uiso 1 1 calc R A 1
H27B H 0.1175 -0.3732 0.2043 0.09 Uiso 1 1 calc R A 1
H27C H 0.118 -0.2935 0.1659 0.09 Uiso 1 1 calc R A 1
C28 C 0.01587(15) -0.2281(3) 0.37828(13) 0.0354(11) Uani 1 1 d . . 1
C29 C 0.05250(15) -0.1528(3) 0.37398(13) 0.0376(11) Uani 1 1 d . A 1
H29 H 0.0642 -0.1177 0.3976 0.045 Uiso 1 1 calc R A 1
C30 C 0.07346(16) -0.1261(3) 0.33527(14) 0.0364(11) Uani 1 1 d . A 1
C31 C 0.04756(15) -0.1707(3) 0.30140(13) 0.0376(11) Uani 1 1 d . . 1
H31 H 0.0568 -0.1505 0.2748 0.045 Uiso 1 1 calc R . 1
C32 C 0.01025(16) -0.2409(3) 0.30566(14) 0.0399(12) Uani 1 1 d . . 1
H32 H -0.0045 -0.2694 0.2821 0.048 Uiso 1 1 calc R . 1
C33 C -0.00636(15) -0.2712(3) 0.34384(14) 0.0390(12) Uani 1 1 d . . 1
H33 H -0.0321 -0.3199 0.3464 0.047 Uiso 1 1 calc R . 1
C34 C 0.04976(16) -0.3750(4) 0.43515(14) 0.0406(12) Uani 1 1 d . B 1
C35 C 0.07762(19) -0.4123(4) 0.40362(17) 0.0619(15) Uani 1 1 d . B 1
H35 H 0.0714 -0.3882 0.3768 0.074 Uiso 1 1 calc R B 1
C36 C 0.1141(2) -0.4837(5) 0.4105(2) 0.0754(18) Uani 1 1 d . B 1
H36 H 0.1327 -0.5079 0.3884 0.09 Uiso 1 1 calc R B 1
C37 C 0.12388(19) -0.5201(4) 0.4488(2) 0.0703(18) Uani 1 1 d . B 1
H37 H 0.1495 -0.5681 0.4534 0.084 Uiso 1 1 calc R B 1
C38 C 0.0965(2) -0.4866(4) 0.48054(19) 0.0641(16) Uani 1 1 d . B 1
H38 H 0.1024 -0.5134 0.5071 0.077 Uiso 1 1 calc R B 1
C39 C 0.06009(19) -0.4139(4) 0.47397(16) 0.0538(14) Uani 1 1 d . B 1
H39 H 0.0418 -0.3901 0.4963 0.065 Uiso 1 1 calc R B 1
C40 C -0.04958(16) -0.3522(4) 0.42330(13) 0.0413(12) Uani 1 1 d . B 1
C41 C -0.05039(18) -0.4625(4) 0.41317(16) 0.0536(14) Uani 1 1 d . B 1
H41 H -0.0218 -0.5015 0.4105 0.064 Uiso 1 1 calc R B 1
C42 C -0.0927(2) -0.5158(4) 0.40691(17) 0.0641(16) Uani 1 1 d . B 1
H42 H -0.093 -0.5911 0.3999 0.077 Uiso 1 1 calc R B 1
C43 C -0.1344(2) -0.4594(5) 0.41086(17) 0.0622(15) Uani 1 1 d . B 1
H43 H -0.1634 -0.4957 0.4066 0.075 Uiso 1 1 calc R B 1
C44 C -0.13369(18) -0.3517(5) 0.42088(16) 0.0581(15) Uani 1 1 d . B 1
H44 H -0.1623 -0.3128 0.4232 0.07 Uiso 1 1 calc R B 1
C45 C -0.09186(17) -0.2981(4) 0.42769(14) 0.0480(13) Uani 1 1 d . B 1
H45 H -0.0921 -0.2233 0.4355 0.058 Uiso 1 1 calc R B 1
C46 C 0.13620(15) -0.0152(4) 0.36266(14) 0.0410(12) Uani 1 1 d . A 1
H46 H 0.1137 -0.0191 0.3858 0.049 Uiso 1 1 calc R A 1
C47 C 0.18058(17) -0.0844(4) 0.37670(15) 0.0509(13) Uani 1 1 d . A 1
C48 C 0.22240(17) -0.0725(5) 0.34828(17) 0.0646(16) Uani 1 1 d . A 1
H48A H 0.2128 -0.0904 0.3205 0.097 Uiso 1 1 calc R A 1
H48B H 0.2474 -0.1223 0.3569 0.097 Uiso 1 1 calc R A 1
H48C H 0.2339 0.0029 0.3492 0.097 Uiso 1 1 calc R A 1
C49 C 0.1955(2) -0.0555(5) 0.41987(16) 0.0700(16) Uani 1 1 d . A 1
H49A H 0.1686 -0.0624 0.4381 0.105 Uiso 1 1 calc R A 1
H49B H 0.2071 0.0199 0.4205 0.105 Uiso 1 1 calc R A 1
H49C H 0.2204 -0.1052 0.4287 0.105 Uiso 1 1 calc R A 1
C50 C 0.16698(17) -0.2060(4) 0.37747(16) 0.0596(15) Uani 1 1 d . A 1
H50A H 0.1403 -0.2165 0.3957 0.089 Uiso 1 1 calc R A 1
H50B H 0.1936 -0.2494 0.3871 0.089 Uiso 1 1 calc R A 1
H50C H 0.1583 -0.2296 0.3501 0.089 Uiso 1 1 calc R A 1
C51 C 0.14122(16) 0.1081(4) 0.35275(14) 0.0446(12) Uani 1 1 d . A 1
C52 C 0.16076(17) 0.1307(4) 0.31006(14) 0.0502(13) Uani 1 1 d . A 1
H52A H 0.1928 0.1025 0.3082 0.075 Uiso 1 1 calc R A 1
H52B H 0.1609 0.2095 0.305 0.075 Uiso 1 1 calc R A 1
H52C H 0.1411 0.0944 0.2898 0.075 Uiso 1 1 calc R A 1
C53 C 0.09125(16) 0.1559(4) 0.35381(16) 0.0527(14) Uani 1 1 d . A 1
H53A H 0.0775 0.1436 0.3806 0.079 Uiso 1 1 calc R A 1
H53B H 0.072 0.12 0.3332 0.079 Uiso 1 1 calc R A 1
H53C H 0.0925 0.2345 0.3483 0.079 Uiso 1 1 calc R A 1
C54 C 0.16979(18) 0.1731(4) 0.38416(16) 0.0592(15) Uani 1 1 d . A 1
H54A H 0.1572 0.1596 0.4113 0.089 Uiso 1 1 calc R A 1
H54B H 0.1677 0.2513 0.378 0.089 Uiso 1 1 calc R A 1
H54C H 0.2026 0.1499 0.3832 0.089 Uiso 1 1 calc R A 1
C55 C 0.1366(4) 0.3221(10) 0.1953(4) 0.174(4) Uiso 1 1 d D C 2
C56 C 0.1148(6) 0.3750(14) 0.2262(5) 0.263(7) Uiso 1 1 d D C 2
C57 C 0.0851(5) 0.3842(12) 0.2566(5) 0.224(6) Uiso 1 1 d D C 2
C58 C 0.0713(6) 0.4665(15) 0.2869(5) 0.273(8) Uiso 1 1 d D C 2
C59 C 0.0341(4) 0.4305(9) 0.3121(4) 0.176(4) Uiso 1 1 d D C 2
C60 C 0.25 0.25 0.5 0.207(7) Uiso 1 2 d SD . 2
C62 C 0.2150(6) 0.0797(13) 0.5311(5) 0.247(7) Uiso 1 1 d D D 2
C61A C 0.2185(10) 0.168(2) 0.5065(10) 0.257(15) Uiso 0.5 1 d PD D 2
C61B C 0.2473(9) 0.1560(15) 0.5220(8) 0.189(10) Uiso 0.5 1 d PD D 2
M1 C 0.0649 0.0424 0.1723 0.01 Uiso 0 1 d P A 3
M2 C 0.0322 -0.1983 0.3397 0.01 Uiso 0 1 d P . 3
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 0 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Li1 N1 155.2(5) . . ?
M1 Li2 C1 36.77(16) . . ?
C7 P1 C13 101.3(2) . . ?
C7 P1 C1 102.2(2) . . ?
C13 P1 C1 103.33(19) . . ?
C34 P2 C28 98.4(2) . . ?
C34 P2 C40 103.4(2) . . ?
C28 P2 C40 101.0(2) . . ?
C3 N1 C19 118.0(4) . . ?
C3 N1 Li1 122.4(4) . . ?
C19 N1 Li1 119.6(4) . . ?
C30 N2 C46 119.2(4) . . ?
C30 N2 Li1 119.5(4) . . ?
C46 N2 Li1 121.2(4) . . ?
C6 C1 C2 119.9(4) . . ?
C6 C1 P1 124.3(3) . . ?
C2 C1 P1 115.7(3) . . ?
C6 C1 Li2 74.1(3) . . ?
C2 C1 Li2 76.4(3) . . ?
P1 C1 Li2 116.7(3) . . ?
C1 C2 C3 123.4(4) . . ?
C1 C2 Li2 69.2(3) . . ?
C3 C2 Li2 85.3(3) . . ?
N1 C3 C2 128.2(4) . . ?
N1 C3 C4 118.5(4) . . ?
C2 C3 C4 113.3(4) . . ?
C5 C4 C3 122.8(4) . . ?
C4 C5 C6 121.6(4) . . ?
C5 C6 C1 118.2(4) . . ?
C5 C6 Li2 77.6(3) . . ?
C1 C6 Li2 71.1(3) . . ?
C8 C7 C12 117.6(4) . . ?
C8 C7 P1 124.0(4) . . ?
C12 C7 P1 118.1(4) . . ?
C7 C8 C9 120.9(5) . . ?
C10 C9 C8 120.2(5) . . ?
C9 C10 C11 119.5(5) . . ?
C10 C11 C12 120.4(5) . . ?
C11 C12 C7 121.2(5) . . ?
C14 C13 C18 118.4(4) . . ?
C14 C13 P1 124.1(4) . . ?
C18 C13 P1 117.5(3) . . ?
C15 C14 C13 121.2(4) . . ?
C16 C15 C14 119.8(4) . . ?
C17 C16 C15 120.2(5) . . ?
C16 C17 C18 120.1(5) . . ?
C13 C18 C17 120.3(4) . . ?
N1 C19 C24 107.3(4) . . ?
N1 C19 C20 110.9(4) . . ?
C24 C19 C20 121.7(4) . . ?
C23 C20 C22 107.0(5) . . ?
C23 C20 C21 107.0(5) . . ?
C22 C20 C21 107.7(5) . . ?
C23 C20 C19 109.1(4) . . ?
C22 C20 C19 111.4(4) . . ?
C21 C20 C19 114.2(4) . . ?
C25 C24 C27 107.5(4) . . ?
C25 C24 C26 108.2(4) . . ?
C27 C24 C26 106.7(4) . . ?
C25 C24 C19 112.5(4) . . ?
C27 C24 C19 106.7(4) . . ?
C26 C24 C19 114.8(4) . . ?
C29 C28 C33 120.2(4) . . ?
C29 C28 P2 115.1(3) . . ?
C33 C28 P2 124.6(3) . . ?
C29 C28 Li2 75.2(3) . 2 ?
C33 C28 Li2 69.8(3) . 2 ?
P2 C28 Li2 131.6(3) . 2 ?
C28 C29 C30 123.2(4) . . ?
N2 C30 C31 119.5(4) . . ?
N2 C30 C29 127.9(4) . . ?
C31 C30 C29 112.5(4) . . ?
C32 C31 C30 123.5(4) . . ?
C32 C31 Li2 69.5(3) . 2 ?
C30 C31 Li2 81.1(3) . 2 ?
C31 C32 C33 121.5(4) . . ?
C31 C32 Li2 77.3(3) . 2 ?
C33 C32 Li2 73.5(3) . 2 ?
C32 C33 C28 118.4(4) . . ?
C32 C33 Li2 72.2(3) . 2 ?
C28 C33 Li2 76.5(3) . 2 ?
C35 C34 C39 117.0(5) . . ?
C35 C34 P2 125.1(4) . . ?
C39 C34 P2 117.7(4) . . ?
C36 C35 C34 121.3(5) . . ?
C37 C36 C35 120.8(6) . . ?
C36 C37 C38 119.4(5) . . ?
C37 C38 C39 120.2(5) . . ?
C38 C39 C34 121.3(5) . . ?
C45 C40 C41 118.3(4) . . ?
C45 C40 P2 117.1(4) . . ?
C41 C40 P2 124.6(4) . . ?
C42 C41 C40 120.4(5) . . ?
C43 C42 C41 120.1(5) . . ?
C44 C43 C42 119.6(5) . . ?
C43 C44 C45 120.9(5) . . ?
C44 C45 C40 120.7(5) . . ?
N2 C46 C51 107.7(4) . . ?
N2 C46 C47 111.4(4) . . ?
C51 C46 C47 120.3(4) . . ?
C48 C47 C49 109.4(4) . . ?
C48 C47 C50 107.5(4) . . ?
C49 C47 C50 106.2(4) . . ?
C48 C47 C46 113.2(4) . . ?
C49 C47 C46 111.6(4) . . ?
C50 C47 C46 108.5(4) . . ?
C54 C51 C52 109.3(4) . . ?
C54 C51 C53 106.1(4) . . ?
C52 C51 C53 106.8(4) . . ?
C54 C51 C46 114.2(4) . . ?
C52 C51 C46 113.6(4) . . ?
C53 C51 C46 106.2(4) . . ?
C57 C56 C55 154.9(19) . . ?
C56 C57 C58 138.2(18) . . ?
C59 C58 C57 112.7(16) . . ?
C61A C60 C61A 180(3) . 7_556 ?
C61A C60 C61B 42.1(17) . . ?
C61A C60 C61B 137.9(17) 7_556 . ?
C61A C60 C61B 137.9(17) . 7_556 ?
C61A C60 C61B 42.1(17) 7_556 7_556 ?
C61B C60 C61B 180.0(18) . 7_556 ?
C61B C62 C61A 42.4(17) . . ?
C61B C61A C62 68.2(14) . . ?
C61B C61A C60 69.0(14) . . ?
C62 C61A C60 137(2) . . ?
C61A C61B C62 69.4(13) . . ?
C61A C61B C60 68.9(13) . . ?
C62 C61B C60 138(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 N2 1.936(8) . ?
Li1 N1 1.937(9) . ?
Li2 M1 2.049(8) . ?
Li2 C1 2.325(9) . ?
P1 C7 1.833(5) . ?
P1 C13 1.837(5) . ?
P1 C1 1.840(4) . ?
P2 C34 1.830(5) . ?
P2 C28 1.832(4) . ?
P2 C40 1.839(5) . ?
N1 C3 1.345(5) . ?
N1 C19 1.486(5) . ?
N2 C30 1.338(5) . ?
N2 C46 1.470(6) . ?
C1 C6 1.403(6) . ?
C1 C2 1.403(6) . ?
C2 C3 1.433(6) . ?
C3 C4 1.440(6) . ?
C4 C5 1.379(6) . ?
C5 C6 1.401(6) . ?
C7 C8 1.384(7) . ?
C7 C12 1.405(6) . ?
C8 C9 1.403(7) . ?
C9 C10 1.377(8) . ?
C10 C11 1.377(7) . ?
C11 C12 1.382(7) . ?
C13 C14 1.386(6) . ?
C13 C18 1.387(6) . ?
C14 C15 1.379(6) . ?
C15 C16 1.377(6) . ?
C16 C17 1.369(6) . ?
C17 C18 1.396(6) . ?
C19 C24 1.567(7) . ?
C19 C20 1.577(6) . ?
C20 C23 1.526(7) . ?
C20 C22 1.530(7) . ?
C20 C21 1.535(7) . ?
C24 C25 1.532(7) . ?
C24 C27 1.537(7) . ?
C24 C26 1.548(7) . ?
C28 C29 1.402(6) . ?
C28 C33 1.404(6) . ?
C28 Li2 2.460(9) 2 ?
C29 C30 1.449(6) . ?
C30 C31 1.447(6) . ?
C31 C32 1.377(6) . ?
C31 Li2 2.456(9) 2 ?
C32 C33 1.397(6) . ?
C32 Li2 2.359(9) 2 ?
C33 Li2 2.375(9) 2 ?
C34 C35 1.389(7) . ?
C34 C39 1.398(6) . ?
C35 C36 1.379(7) . ?
C36 C37 1.369(8) . ?
C37 C38 1.370(8) . ?
C38 C39 1.385(7) . ?
C40 C45 1.386(6) . ?
C40 C41 1.391(6) . ?
C41 C42 1.391(7) . ?
C42 C43 1.384(7) . ?
C43 C44 1.360(7) . ?
C44 C45 1.382(7) . ?
C46 C51 1.552(6) . ?
C46 C47 1.594(6) . ?
C47 C48 1.527(7) . ?
C47 C49 1.528(7) . ?
C47 C50 1.539(7) . ?
C51 C54 1.540(7) . ?
C51 C52 1.541(6) . ?
C51 C53 1.544(6) . ?
C55 C56 1.360(12) . ?
C56 C57 1.321(12) . ?
C57 C58 1.473(13) . ?
C58 C59 1.424(12) . ?
C60 C61A 1.362(15) . ?
C60 C61A 1.362(15) 7_556 ?
C60 C61B 1.363(14) . ?
C60 C61B 1.363(14) 7_556 ?
C62 C61B 1.348(14) . ?
C62 C61A 1.359(14) . ?
C61A C61B 0.98(4) . ?
M2 Li2 2.025(8) 2 ?
