#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/40/4314037.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_4314037
loop_
_publ_author_name
'J. Christopher Thomas'
'Jonas C. Peters'
_publ_section_title
;
 Bis(phosphino)borates: A New Family of Monoanionic Chelating Phosphine
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5055
_journal_page_last               5073
_journal_paper_doi               10.1021/ic034150x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C38 H34 B P2, C12 H31 Li N4'
_chemical_formula_sum            'C50 H65 B Li N4 P2'
_chemical_formula_weight         801.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7922(6)
_cell_length_b                   11.7081(6)
_cell_length_c                   33.1336(18)
_cell_measurement_reflns_used    16932
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.45
_cell_volume                     4563.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT v6.2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans at 5 f settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            65068
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9477
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prisms
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     714
_refine_ls_number_reflns         10687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.952
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                7530
_reflns_number_total             10687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034150xsi20030212_062841_1.cif
_cod_data_source_block           jct06
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4314037
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.11097(4) 0.60329(4) 0.160638(15) 0.01927(13) Uani 1 1 d . . .
P2 P 0.92775(5) 0.75407(5) 0.068826(16) 0.02332(14) Uani 1 1 d . . .
B B 0.89473(19) 0.54578(18) 0.11646(7) 0.0172(5) Uani 1 1 d . . .
C1 C 1.03373(17) 0.52707(18) 0.11905(6) 0.0187(5) Uani 1 1 d . . .
C2 C 0.86612(19) 0.68421(17) 0.11137(6) 0.0222(5) Uani 1 1 d . . .
C3 C 0.84551(15) 0.49733(16) 0.15812(5) 0.0179(4) Uani 1 1 d . . .
C4 C 0.78900(17) 0.56098(18) 0.18617(6) 0.0219(5) Uani 1 1 d . . .
C5 C 0.75311(17) 0.51437(19) 0.22167(6) 0.0257(5) Uani 1 1 d . . .
C6 C 0.77272(17) 0.4012(2) 0.23076(7) 0.0272(5) Uani 1 1 d . . .
C7 C 0.82806(17) 0.33454(19) 0.20374(6) 0.0257(5) Uani 1 1 d . . .
C8 C 0.86224(17) 0.38202(17) 0.16865(6) 0.0213(5) Uani 1 1 d . . .
C9 C 0.83480(16) 0.47407(15) 0.07817(6) 0.0169(4) Uani 1 1 d . . .
C10 C 0.88733(18) 0.45033(16) 0.04250(6) 0.0203(5) Uani 1 1 d . . .
C11 C 0.83266(18) 0.39577(17) 0.00955(6) 0.0227(5) Uani 1 1 d . . .
C12 C 0.72156(19) 0.36131(17) 0.01074(6) 0.0253(5) Uani 1 1 d . . .
C13 C 0.66608(18) 0.38177(17) 0.04550(6) 0.0252(5) Uani 1 1 d . . .
C14 C 0.72253(17) 0.43631(16) 0.07809(6) 0.0216(5) Uani 1 1 d . . .
C15 C 1.10593(15) 0.50444(16) 0.20379(6) 0.0188(5) Uani 1 1 d . . .
C16 C 1.06117(17) 0.54219(18) 0.23892(6) 0.0225(5) Uani 1 1 d . . .
C17 C 1.05124(18) 0.46999(19) 0.27156(6) 0.0276(5) Uani 1 1 d . . .
C18 C 1.08598(18) 0.3584(2) 0.26961(7) 0.0285(6) Uani 1 1 d . . .
C19 C 1.13245(18) 0.31908(19) 0.23514(7) 0.0269(5) Uani 1 1 d . . .
C20 C 1.14211(17) 0.39133(18) 0.20260(6) 0.0231(5) Uani 1 1 d . . .
C21 C 1.26170(16) 0.58779(15) 0.15063(6) 0.0184(4) Uani 1 1 d . . .
C22 C 1.34493(18) 0.59467(17) 0.18268(7) 0.0250(5) Uani 1 1 d . . .
C23 C 1.45926(19) 0.59319(18) 0.17640(7) 0.0287(5) Uani 1 1 d . . .
C24 C 1.49486(19) 0.58674(17) 0.13783(7) 0.0279(5) Uani 1 1 d . . .
C25 C 1.41471(19) 0.58119(18) 0.10561(7) 0.0300(6) Uani 1 1 d . . .
C26 C 1.29958(18) 0.58172(17) 0.11202(7) 0.0250(5) Uani 1 1 d . . .
C27 C 0.89095(16) 0.90650(16) 0.07387(6) 0.0228(5) Uani 1 1 d . . .
C28 C 0.88226(17) 0.95921(17) 0.11074(6) 0.0230(5) Uani 1 1 d . . .
C29 C 0.86572(17) 1.07606(18) 0.11356(7) 0.0258(5) Uani 1 1 d . . .
C30 C 0.85630(18) 1.14326(19) 0.07949(7) 0.0290(5) Uani 1 1 d . . .
C31 C 0.8640(2) 1.09258(19) 0.04243(7) 0.0366(6) Uani 1 1 d . . .
C32 C 0.8821(2) 0.97631(19) 0.03933(7) 0.0327(6) Uani 1 1 d . . .
C33 C 0.83010(18) 0.71818(15) 0.02472(6) 0.0242(5) Uani 1 1 d . . .
C34 C 0.7173(2) 0.68830(18) 0.02757(7) 0.0314(6) Uani 1 1 d . . .
C35 C 0.6493(2) 0.65754(19) -0.00588(8) 0.0414(7) Uani 1 1 d . . .
C36 C 0.6909(3) 0.6550(2) -0.04312(8) 0.0462(7) Uani 1 1 d . . .
C37 C 0.8021(3) 0.6839(2) -0.04765(8) 0.0463(8) Uani 1 1 d . . .
C38 C 0.8729(2) 0.71648(18) -0.01311(7) 0.0335(6) Uani 1 1 d . . .
Li Li 0.4435(3) 0.0316(3) 0.13679(10) 0.0275(8) Uani 1 1 d . . .
N1 N 0.55395(13) -0.04684(13) 0.18198(5) 0.0229(4) Uani 1 1 d . A .
N2 N 0.49041(14) 0.19160(13) 0.16440(5) 0.0251(4) Uani 1 1 d . A .
N3 N 0.46860(16) -0.00975(15) 0.07669(5) 0.0374(5) Uani 1 1 d . A .
N4 N 0.26846(15) -0.00761(15) 0.12449(5) 0.0374(5) Uani 1 1 d . A .
C41 C 0.62217(19) 0.05147(19) 0.19761(7) 0.0278(5) Uani 1 1 d . . .
C42 C 0.5505(2) 0.15569(19) 0.20285(7) 0.0297(6) Uani 1 1 d . A .
C43 C 0.4877(2) -0.0927(2) 0.21398(8) 0.0429(7) Uani 1 1 d . . .
C44 C 0.6322(2) -0.1372(2) 0.17068(8) 0.0328(6) Uani 1 1 d . . .
C45 C 0.3979(2) 0.2696(2) 0.17300(8) 0.0378(6) Uani 1 1 d . . .
C46 C 0.5692(2) 0.2560(2) 0.14047(8) 0.0364(6) Uani 1 1 d . . .
C47A C 0.3547(5) -0.0059(7) 0.05588(19) 0.051(2) Uiso 0.445(6) 1 d P A 1
H47A H 0.3558 -0.0390 0.0284 0.061 Uiso 0.445(6) 1 calc PR A 1
H47B H 0.3275 0.0740 0.0534 0.061 Uiso 0.445(6) 1 calc PR A 1
C48A C 0.2787(5) -0.0741(6) 0.08094(16) 0.0398(17) Uiso 0.445(6) 1 d P A 1
H48A H 0.3106 -0.1515 0.0857 0.048 Uiso 0.445(6) 1 calc PR A 1
H48B H 0.2025 -0.0818 0.0666 0.048 Uiso 0.445(6) 1 calc PR A 1
C49A C 0.1975(5) 0.0842(5) 0.1180(2) 0.0472(19) Uiso 0.445(6) 1 d P A 1
H49A H 0.2334 0.1404 0.1011 0.071 Uiso 0.445(6) 1 calc PR A 1
H49B H 0.1826 0.1191 0.1440 0.071 Uiso 0.445(6) 1 calc PR A 1
H49C H 0.1256 0.0587 0.1042 0.071 Uiso 0.445(6) 1 calc PR A 1
C50A C 0.2113(5) -0.0936(5) 0.15106(17) 0.0304(15) Uiso 0.445(6) 1 d P A 1
H50A H 0.2599 -0.1610 0.1552 0.046 Uiso 0.445(6) 1 calc PR A 1
H50B H 0.1378 -0.1164 0.1378 0.046 Uiso 0.445(6) 1 calc PR A 1
H50C H 0.1992 -0.0586 0.1773 0.046 Uiso 0.445(6) 1 calc PR A 1
C51A C 0.5197(6) -0.1183(5) 0.07109(17) 0.0372(17) Uiso 0.445(6) 1 d P A 1
H51A H 0.5949 -0.1203 0.0857 0.056 Uiso 0.445(6) 1 calc PR A 1
H51B H 0.5275 -0.1310 0.0422 0.056 Uiso 0.445(6) 1 calc PR A 1
H51C H 0.4717 -0.1782 0.0815 0.056 Uiso 0.445(6) 1 calc PR A 1
C52A C 0.5387(6) 0.0844(4) 0.05544(16) 0.0329(15) Uiso 0.445(6) 1 d P A 1
H52A H 0.5034 0.1592 0.0589 0.049 Uiso 0.445(6) 1 calc PR A 1
H52B H 0.5396 0.0669 0.0265 0.049 Uiso 0.445(6) 1 calc PR A 1
H52C H 0.6168 0.0857 0.0677 0.049 Uiso 0.445(6) 1 calc PR A 1
C47B C 0.3576(4) -0.0616(5) 0.06425(15) 0.0421(14) Uiso 0.555(6) 1 d P A 2
H47C H 0.3591 -0.1429 0.0725 0.051 Uiso 0.555(6) 1 calc PR A 2
H47D H 0.3464 -0.0593 0.0344 0.051 Uiso 0.555(6) 1 calc PR A 2
C48B C 0.2562(4) -0.0033(5) 0.08205(13) 0.0417(15) Uiso 0.555(6) 1 d P A 2
H48C H 0.2516 0.0773 0.0730 0.050 Uiso 0.555(6) 1 calc PR A 2
H48D H 0.1849 -0.0421 0.0723 0.050 Uiso 0.555(6) 1 calc PR A 2
C49B C 0.1850(4) 0.0817(4) 0.14099(17) 0.0442(14) Uiso 0.555(6) 1 d P A 2
H49D H 0.1925 0.0813 0.1706 0.066 Uiso 0.555(6) 1 calc PR A 2
H49E H 0.1068 0.0619 0.1316 0.066 Uiso 0.555(6) 1 calc PR A 2
H49F H 0.2033 0.1579 0.1311 0.066 Uiso 0.555(6) 1 calc PR A 2
C50B C 0.2453(5) -0.1161(4) 0.14124(15) 0.0434(14) Uiso 0.555(6) 1 d P A 2
H50D H 0.2564 -0.1122 0.1708 0.065 Uiso 0.555(6) 1 calc PR A 2
H50E H 0.2969 -0.1732 0.1311 0.065 Uiso 0.555(6) 1 calc PR A 2
H50F H 0.1665 -0.1378 0.1334 0.065 Uiso 0.555(6) 1 calc PR A 2
C51B C 0.5624(4) -0.0936(4) 0.06951(13) 0.0358(13) Uiso 0.555(6) 1 d P A 2
H51D H 0.5503 -0.1642 0.0845 0.054 Uiso 0.555(6) 1 calc PR A 2
H51E H 0.6359 -0.0603 0.0788 0.054 Uiso 0.555(6) 1 calc PR A 2
H51F H 0.5620 -0.1106 0.0405 0.054 Uiso 0.555(6) 1 calc PR A 2
C52B C 0.4837(5) 0.0924(4) 0.05553(14) 0.0448(14) Uiso 0.555(6) 1 d P A 2
H52D H 0.5572 0.1263 0.0646 0.067 Uiso 0.555(6) 1 calc PR A 2
H52E H 0.4225 0.1458 0.0608 0.067 Uiso 0.555(6) 1 calc PR A 2
H52F H 0.4821 0.0764 0.0265 0.067 Uiso 0.555(6) 1 calc PR A 2
H1A H 1.0627(14) 0.5563(14) 0.0960(5) 0.013(5) Uiso 1 1 d . . .
H1B H 1.0546(14) 0.4444(15) 0.1207(5) 0.017(5) Uiso 1 1 d . . .
H2A H 0.7784(19) 0.7196(17) 0.1017(6) 0.060(7) Uiso 1 1 d . . .
H2B H 0.9037(14) 0.7222(14) 0.1337(5) 0.018(5) Uiso 1 1 d . . .
H4 H 0.7748(13) 0.6374(13) 0.1809(5) 0.004(4) Uiso 1 1 d . . .
H5 H 0.7133(14) 0.5619(14) 0.2397(5) 0.021(5) Uiso 1 1 d . . .
H6 H 0.7493(15) 0.3692(15) 0.2555(6) 0.027(6) Uiso 1 1 d . . .
H7 H 0.8426(15) 0.2538(16) 0.2101(5) 0.029(6) Uiso 1 1 d . . .
H8 H 0.8998(13) 0.3382(13) 0.1511(5) 0.009(5) Uiso 1 1 d . . .
H10 H 0.9592(14) 0.4729(13) 0.0406(5) 0.006(5) Uiso 1 1 d . . .
H11 H 0.8713(14) 0.3809(13) -0.0131(5) 0.011(5) Uiso 1 1 d . . .
H12 H 0.6848(14) 0.3249(14) -0.0118(5) 0.017(5) Uiso 1 1 d . . .
H13 H 0.5895(15) 0.3570(14) 0.0468(5) 0.019(5) Uiso 1 1 d . . .
H14 H 0.6811(13) 0.4509(13) 0.1015(5) 0.006(4) Uiso 1 1 d . . .
H16 H 1.0383(14) 0.6191(14) 0.2403(5) 0.012(5) Uiso 1 1 d . . .
H17 H 1.0166(14) 0.4948(13) 0.2951(5) 0.015(5) Uiso 1 1 d . . .
H18 H 1.0793(15) 0.3084(15) 0.2903(5) 0.025(6) Uiso 1 1 d . . .
H19 H 1.1565(16) 0.2431(16) 0.2331(5) 0.034(6) Uiso 1 1 d . . .
H20 H 1.1706(14) 0.3627(14) 0.1794(5) 0.014(5) Uiso 1 1 d . . .
H22 H 1.3201(15) 0.6040(14) 0.2088(5) 0.020(5) Uiso 1 1 d . . .
H23 H 1.5156(16) 0.5968(15) 0.1986(5) 0.027(6) Uiso 1 1 d . . .
H24 H 1.5732(16) 0.5819(14) 0.1344(5) 0.023(5) Uiso 1 1 d . . .
H25 H 1.4389(16) 0.5767(16) 0.0803(6) 0.032(6) Uiso 1 1 d . . .
H26 H 1.2507(14) 0.5760(13) 0.0900(5) 0.012(5) Uiso 1 1 d . . .
H28 H 0.8865(14) 0.9168(14) 0.1342(5) 0.020(5) Uiso 1 1 d . . .
H29 H 0.8597(15) 1.1079(14) 0.1389(5) 0.020(5) Uiso 1 1 d . . .
H30 H 0.8459(14) 1.2212(15) 0.0816(5) 0.017(5) Uiso 1 1 d . . .
H31 H 0.8554(16) 1.1366(16) 0.0170(6) 0.035(6) Uiso 1 1 d . . .
H32 H 0.8880(16) 0.9444(16) 0.0138(6) 0.038(7) Uiso 1 1 d . . .
H34 H 0.6832(17) 0.6892(17) 0.0544(6) 0.044(7) Uiso 1 1 d . . .
H35 H 0.570(2) 0.636(2) -0.0006(7) 0.073(9) Uiso 1 1 d . . .
H36 H 0.6445(19) 0.6278(18) -0.0666(7) 0.060(8) Uiso 1 1 d . . .
H37 H 0.8339(18) 0.6843(18) -0.0699(7) 0.045(8) Uiso 1 1 d . . .
H38 H 0.9473(15) 0.7365(15) -0.0147(5) 0.023(6) Uiso 1 1 d . . .
H41A H 0.6655(15) 0.0324(14) 0.2235(6) 0.023(5) Uiso 1 1 d . . .
H41B H 0.6773(16) 0.0707(15) 0.1778(6) 0.032(6) Uiso 1 1 d . . .
H42A H 0.4913(16) 0.1368(15) 0.2231(5) 0.027(6) Uiso 1 1 d . . .
H42B H 0.6007(15) 0.2168(15) 0.2143(5) 0.026(6) Uiso 1 1 d . . .
H43A H 0.4392(16) -0.0447(16) 0.2197(6) 0.022(6) Uiso 1 1 d . . .
H43B H 0.4538(15) -0.1574(15) 0.2041(5) 0.016(5) Uiso 1 1 d . . .
H44A H 0.6805(17) -0.1070(16) 0.1489(6) 0.037(6) Uiso 1 1 d . . .
H44B H 0.5895(15) -0.2003(16) 0.1589(5) 0.025(6) Uiso 1 1 d . . .
H44C H 0.6782(17) -0.1670(17) 0.1951(6) 0.042(7) Uiso 1 1 d . . .
H45A H 0.3579(16) 0.2938(16) 0.1463(6) 0.038(6) Uiso 1 1 d . . .
H45B H 0.3413(17) 0.2292(16) 0.1900(6) 0.037(6) Uiso 1 1 d . . .
H45C H 0.4271(17) 0.3375(18) 0.1878(6) 0.044(7) Uiso 1 1 d . . .
H46A H 0.5299(16) 0.2781(15) 0.1146(6) 0.032(6) Uiso 1 1 d . . .
H46B H 0.6280(18) 0.2067(17) 0.1317(6) 0.038(7) Uiso 1 1 d . . .
H46C H 0.6051(18) 0.325(2) 0.1569(7) 0.060(8) Uiso 1 1 d . . .
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'
B B 0.0013 0.0007 '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
C1 P1 C21 104.59(9) . . yes
C1 P1 C15 103.67(9) . . yes
C21 P1 C15 99.35(8) . . yes
C2 P2 C33 104.45(10) . . yes
C2 P2 C27 104.73(9) . . yes
C33 P2 C27 98.88(9) . . yes
C3 B C9 108.43(15) . . yes
C3 B C1 108.70(16) . . yes
C9 B C1 110.14(15) . . yes
C3 B C2 110.01(16) . . yes
C9 B C2 110.34(16) . . yes
C1 B C2 109.18(16) . . yes
B C1 P1 114.46(13) . . ?
B C1 H1A 109.4(11) . . ?
P1 C1 H1A 104.4(11) . . ?
B C1 H1B 111.8(10) . . ?
P1 C1 H1B 108.9(10) . . ?
H1A C1 H1B 107.4(14) . . ?
B C2 P2 115.25(14) . . ?
B C2 H2A 123.9(10) . . ?
P2 C2 H2A 91.4(10) . . ?
B C2 H2B 107.3(10) . . ?
P2 C2 H2B 101.8(10) . . ?
H2A C2 H2B 114.4(15) . . ?
C4 C3 C8 114.38(18) . . ?
C4 C3 B 126.21(17) . . ?
C8 C3 B 119.38(17) . . ?
C5 C4 C3 122.8(2) . . ?
C5 C4 H4 118.6(10) . . ?
C3 C4 H4 118.6(10) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 120.1(10) . . ?
C4 C5 H5 119.4(11) . . ?
C5 C6 C7 118.7(2) . . ?
C5 C6 H6 120.6(11) . . ?
C7 C6 H6 120.6(11) . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 H7 121.0(11) . . ?
C6 C7 H7 119.1(11) . . ?
C7 C8 C3 123.7(2) . . ?
C7 C8 H8 119.8(10) . . ?
C3 C8 H8 116.6(10) . . ?
C14 C9 C10 114.32(18) . . ?
C14 C9 B 121.37(17) . . ?
C10 C9 B 124.24(17) . . ?
C11 C10 C9 123.2(2) . . ?
C11 C10 H10 118.1(10) . . ?
C9 C10 H10 118.6(10) . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.7(10) . . ?
C10 C11 H11 120.0(11) . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H12 119.8(11) . . ?
C13 C12 H12 121.4(11) . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.7(10) . . ?
C12 C13 H13 119.3(10) . . ?
C13 C14 C9 123.47(19) . . ?
C13 C14 H14 117.9(10) . . ?
C9 C14 H14 118.6(10) . . ?
C16 C15 C20 117.60(18) . . ?
C16 C15 P1 119.14(15) . . ?
C20 C15 P1 123.23(15) . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 120.5(10) . . ?
C15 C16 H16 118.2(10) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 118.5(10) . . ?
C16 C17 H17 121.3(10) . . ?
C17 C18 C19 119.6(2) . . ?
C17 C18 H18 122.4(12) . . ?
C19 C18 H18 118.0(12) . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 121.0(12) . . ?
C20 C19 H19 118.9(12) . . ?
C19 C20 C15 121.2(2) . . ?
C19 C20 H20 118.9(11) . . ?
C15 C20 H20 119.9(11) . . ?
C26 C21 C22 116.73(19) . . ?
C26 C21 P1 123.35(15) . . ?
C22 C21 P1 119.55(15) . . ?
C23 C22 C21 121.8(2) . . ?
C23 C22 H22 120.8(11) . . ?
C21 C22 H22 117.3(11) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 118.4(11) . . ?
C22 C23 H23 121.1(11) . . ?
C25 C24 C23 119.0(2) . . ?
C25 C24 H24 122.0(11) . . ?
C23 C24 H24 118.8(11) . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 118.5(13) . . ?
C26 C25 H25 121.1(13) . . ?
C21 C26 C25 121.6(2) . . ?
C21 C26 H26 121.5(11) . . ?
C25 C26 H26 116.9(11) . . ?
C28 C27 C32 117.11(19) . . ?
C28 C27 P2 123.04(16) . . ?
C32 C27 P2 119.54(16) . . ?
C27 C28 C29 121.4(2) . . ?
C27 C28 H28 120.2(11) . . ?
C29 C28 H28 118.4(11) . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 H29 120.5(11) . . ?
C28 C29 H29 118.6(11) . . ?
C31 C30 C29 118.7(2) . . ?
C31 C30 H30 120.9(11) . . ?
C29 C30 H30 120.4(11) . . ?
C30 C31 C32 120.8(2) . . ?
C30 C31 H31 121.9(11) . . ?
C32 C31 H31 117.3(11) . . ?
C31 C32 C27 121.0(2) . . ?
C31 C32 H32 118.9(12) . . ?
C27 C32 H32 120.0(12) . . ?
C38 C33 C34 118.1(2) . . ?
C38 C33 P2 118.29(18) . . ?
C34 C33 P2 123.54(16) . . ?
C35 C34 C33 121.4(2) . . ?
C35 C34 H34 118.2(12) . . ?
C33 C34 H34 120.4(12) . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 123.8(14) . . ?
C34 C35 H35 115.4(14) . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 120.9(14) . . ?
C37 C36 H36 118.8(14) . . ?
C36 C37 C38 119.3(3) . . ?
C36 C37 H37 125.4(16) . . ?
C38 C37 H37 115.3(16) . . ?
C33 C38 C37 120.2(3) . . ?
C33 C38 H38 117.5(12) . . ?
C37 C38 H38 122.3(12) . . ?
N3 Li N1 116.79(17) . . ?
N3 Li N4 88.19(15) . . ?
N1 Li N4 125.50(17) . . ?
N3 Li N2 124.06(17) . . ?
N1 Li N2 87.14(14) . . ?
N4 Li N2 119.27(17) . . ?
N3 Li C47B 31.65(12) . . ?
N1 Li C47B 127.66(19) . . ?
N4 Li C47B 57.13(14) . . ?
N2 Li C47B 141.7(2) . . ?
N3 Li C48B 60.36(13) . . ?
N1 Li C48B 144.50(19) . . ?
N4 Li C48B 29.48(10) . . ?
N2 Li C48B 125.11(19) . . ?
C47B Li C48B 32.02(15) . . ?
C43 N1 C44 107.32(18) . . ?
C43 N1 C41 109.73(18) . . ?
C44 N1 C41 108.29(17) . . ?
C43 N1 Li 109.75(17) . . ?
C44 N1 Li 119.77(17) . . ?
C41 N1 Li 101.65(15) . . ?
C45 N2 C46 107.02(19) . . ?
C45 N2 C42 109.16(17) . . ?
C46 N2 C42 109.18(18) . . ?
C45 N2 Li 117.09(17) . . ?
C46 N2 Li 111.83(17) . . ?
C42 N2 Li 102.33(15) . . ?
C52B N3 C51A 128.7(3) . . ?
C52B N3 C47A 83.3(3) . . ?
C51A N3 C47A 110.4(4) . . ?
C52B N3 C47B 110.7(3) . . ?
C51A N3 C47B 88.3(3) . . ?
C47A N3 C47B 27.9(3) . . ?
C52B N3 C51B 110.8(3) . . ?
C51A N3 C51B 22.8(3) . . ?
C47A N3 C51B 127.1(3) . . ?
C47B N3 C51B 109.5(3) . . ?
C52B N3 C52A 24.6(3) . . ?
C51A N3 C52A 109.0(3) . . ?
C47A N3 C52A 105.1(3) . . ?
C47B N3 C52A 130.4(3) . . ?
C51B N3 C52A 88.3(3) . . ?
C52B N3 Li 108.1(2) . . ?
C51A N3 Li 114.9(3) . . ?
C47A N3 Li 104.7(3) . . ?
C47B N3 Li 100.3(2) . . ?
C51B N3 Li 117.1(2) . . ?
C52A N3 Li 112.2(2) . . ?
C49A N4 C48B 78.2(3) . . ?
C49A N4 C50B 129.1(3) . . ?
C48B N4 C50B 114.5(3) . . ?
C49A N4 C50A 108.6(3) . . ?
C48B N4 C50A 125.7(3) . . ?
C50B N4 C50A 23.0(3) . . ?
C49A N4 C49B 30.3(3) . . ?
C48B N4 C49B 107.7(3) . . ?
C50B N4 C49B 108.6(3) . . ?
C50A N4 C49B 85.7(3) . . ?
C49A N4 C48A 108.3(3) . . ?
C48B N4 C48A 31.9(2) . . ?
C50B N4 C48A 87.0(3) . . ?
C50A N4 C48A 104.8(3) . . ?
C49B N4 C48A 135.1(3) . . ?
C49A N4 Li 115.8(3) . . ?
C48B N4 Li 102.4(2) . . ?
C50B N4 Li 109.2(2) . . ?
C50A N4 Li 119.7(2) . . ?
C49B N4 Li 114.6(2) . . ?
C48A N4 Li 98.0(2) . . ?
N1 C41 C42 112.13(18) . . ?
N1 C41 H41A 111.2(10) . . ?
C42 C41 H41A 110.0(10) . . ?
N1 C41 H41B 108.3(11) . . ?
C42 C41 H41B 107.2(11) . . ?
H41A C41 H41B 107.7(15) . . ?
N2 C42 C41 111.82(18) . . ?
N2 C42 H42A 108.6(10) . . ?
C41 C42 H42A 108.4(10) . . ?
N2 C42 H42B 111.4(11) . . ?
C41 C42 H42B 107.8(10) . . ?
H42A C42 H42B 108.7(15) . . ?
N1 C43 H43A 109.1(13) . . ?
N1 C43 H43B 106.8(11) . . ?
H43A C43 H43B 110.7(18) . . ?
N1 C44 H44A 109.0(11) . . ?
N1 C44 H44B 109.7(11) . . ?
H44A C44 H44B 106.4(16) . . ?
N1 C44 H44C 110.9(11) . . ?
H44A C44 H44C 113.3(16) . . ?
H44B C44 H44C 107.4(16) . . ?
N2 C45 H45A 108.2(11) . . ?
N2 C45 H45B 110.1(11) . . ?
H45A C45 H45B 109.2(16) . . ?
N2 C45 H45C 111.2(12) . . ?
H45A C45 H45C 109.6(16) . . ?
H45B C45 H45C 108.6(16) . . ?
N2 C46 H46A 109.2(11) . . ?
N2 C46 H46B 110.6(12) . . ?
H46A C46 H46B 101.6(16) . . ?
N2 C46 H46C 111.2(12) . . ?
H46A C46 H46C 113.6(16) . . ?
H46B C46 H46C 110.3(17) . . ?
N3 C47A C48A 106.7(5) . . ?
N3 C47A H47A 110.4 . . ?
C48A C47A H47A 110.4 . . ?
N3 C47A H47B 110.4 . . ?
C48A C47A H47B 110.4 . . ?
H47A C47A H47B 108.6 . . ?
C47A C48A N4 108.5(5) . . ?
C47A C48A H48A 110.0 . . ?
N4 C48A H48A 110.0 . . ?
C47A C48A H48B 110.0 . . ?
N4 C48A H48B 110.0 . . ?
H48A C48A H48B 108.4 . . ?
N4 C49A H49A 109.5 . . ?
N4 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
N4 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
N4 C50A H50A 109.5 . . ?
N4 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
N4 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
N3 C51A H51A 109.5 . . ?
N3 C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
N3 C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
N3 C52A H52A 109.5 . . ?
N3 C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
N3 C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N3 C47B C48B 114.2(4) . . ?
N3 C47B Li 48.05(17) . . ?
C48B C47B Li 74.8(2) . . ?
N3 C47B H47C 108.7 . . ?
C48B C47B H47C 108.7 . . ?
Li C47B H47C 98.0 . . ?
N3 C47B H47D 108.7 . . ?
C48B C47B H47D 108.7 . . ?
Li C47B H47D 150.8 . . ?
H47C C47B H47D 107.6 . . ?
N4 C48B C47B 110.0(4) . . ?
N4 C48B Li 48.16(17) . . ?
C47B C48B Li 73.2(2) . . ?
N4 C48B H48C 109.7 . . ?
C47B C48B H48C 109.7 . . ?
Li C48B H48C 94.7 . . ?
N4 C48B H48D 109.7 . . ?
C47B C48B H48D 109.7 . . ?
Li C48B H48D 153.6 . . ?
H48C C48B H48D 108.2 . . ?
N4 C49B H49D 109.5 . . ?
N4 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
N4 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
N4 C50B H50D 109.5 . . ?
N4 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
N4 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
N3 C51B H51D 109.5 . . ?
N3 C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
N3 C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
N3 C52B H52D 109.5 . . ?
N3 C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
N3 C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
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
P1 C1 1.829(2) . yes
P1 C21 1.8401(19) . yes
P1 C15 1.8438(19) . yes
P2 C2 1.825(2) . yes
P2 C33 1.844(2) . yes
P2 C27 1.847(2) . yes
B C3 1.636(3) . yes
B C9 1.639(3) . yes
B C1 1.650(3) . yes
B C2 1.662(3) . yes
C1 H1A 0.924(16) . ?
C1 H1B 0.999(17) . ?
C2 H2A 1.14(2) . ?
C2 H2B 0.947(17) . ?
C3 C4 1.397(3) . ?
C3 C8 1.405(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.925(15) . ?
C5 C6 1.375(3) . ?
C5 H5 0.964(17) . ?
C6 C7 1.385(3) . ?
C6 H6 0.960(18) . ?
C7 C8 1.375(3) . ?
C7 H7 0.981(18) . ?
C8 H8 0.914(16) . ?
C9 C14 1.396(3) . ?
C9 C10 1.400(3) . ?
C10 C11 1.384(3) . ?
C10 H10 0.894(15) . ?
C11 C12 1.374(3) . ?
C11 H11 0.922(16) . ?
C12 C13 1.385(3) . ?
C12 H12 0.940(17) . ?
C13 C14 1.384(3) . ?
C13 H13 0.952(17) . ?
C14 H14 0.962(15) . ?
C15 C16 1.384(3) . ?
C15 C20 1.393(3) . ?
C16 C17 1.384(3) . ?
C16 H16 0.942(16) . ?
C17 C18 1.372(3) . ?
C17 H17 0.951(16) . ?
C18 C19 1.380(3) . ?
C18 H18 0.908(17) . ?
C19 C20 1.381(3) . ?
C19 H19 0.938(19) . ?
C20 H20 0.924(16) . ?
C21 C26 1.386(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.379(3) . ?
C22 H22 0.941(17) . ?
C23 C24 1.375(3) . ?
C23 H23 0.956(18) . ?
C24 C25 1.376(3) . ?
C24 H24 0.941(18) . ?
C25 C26 1.389(3) . ?
C25 H25 0.907(18) . ?
C26 H26 0.901(16) . ?
C27 C28 1.379(3) . ?
C27 C32 1.404(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.921(17) . ?
C29 C30 1.374(3) . ?
C29 H29 0.927(17) . ?
C30 C31 1.373(3) . ?
C30 H30 0.925(17) . ?
C31 C32 1.383(3) . ?
C31 H31 0.986(19) . ?
C32 H32 0.932(19) . ?
C33 C38 1.384(3) . ?
C33 C34 1.385(3) . ?
C34 C35 1.369(3) . ?
C34 H34 1.001(19) . ?
C35 C36 1.360(3) . ?
C35 H35 1.00(2) . ?
C36 C37 1.373(4) . ?
C36 H36 0.97(2) . ?
C37 C38 1.420(3) . ?
C37 H37 0.85(2) . ?
C38 H38 0.913(17) . ?
Li N3 2.091(4) . ?
Li N1 2.122(4) . ?
Li N4 2.126(4) . ?
Li N2 2.140(4) . ?
Li C47B 2.766(6) . ?
Li C48B 2.787(6) . ?
N1 C43 1.463(3) . ?
N1 C44 1.470(3) . ?
N1 C41 1.477(2) . ?
N2 C45 1.466(3) . ?
N2 C46 1.471(3) . ?
N2 C42 1.474(3) . ?
N3 C52B 1.404(5) . ?
N3 C51A 1.424(6) . ?
N3 C47A 1.467(6) . ?
N3 C47B 1.475(5) . ?
N3 C51B 1.510(5) . ?
N3 C52A 1.574(5) . ?
N4 C49A 1.370(5) . ?
N4 C48B 1.404(4) . ?
N4 C50B 1.420(5) . ?
N4 C50A 1.526(5) . ?
N4 C49B 1.561(5) . ?
N4 C48A 1.651(6) . ?
C41 C42 1.502(3) . ?
C41 H41A 0.993(18) . ?
C41 H41B 0.982(19) . ?
C42 H42A 1.026(18) . ?
C42 H42B 0.988(18) . ?
C43 H43A 0.834(18) . ?
C43 H43B 0.907(17) . ?
C44 H44A 1.01(2) . ?
C44 H44B 0.961(18) . ?
C44 H44C 1.00(2) . ?
C45 H45A 1.01(2) . ?
C45 H45B 1.02(2) . ?
C45 H45C 0.98(2) . ?
C46 H46A 0.981(19) . ?
C46 H46B 0.96(2) . ?
C46 H46C 1.05(2) . ?
C47A C48A 1.496(9) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C47B C48B 1.532(7) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
