#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:09:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178682 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/93/4079310.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_4079310
loop_
_publ_author_name
'Kulangara, Shaneesh Vadake'
'Mason, Chris'
'Juba, Michael'
'Yang, Yun'
'Thapa, Indira'
'Gambarotta, Sandro'
'Korobkov, Ilia'
'Duchateau, Rob'
_publ_section_title
;
 Synthesis and Catalytic Oligomerization Activity of Chromium Catalysts of
 Ligand Systems with Switchable Connectivity
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6438
_journal_paper_doi               10.1021/om300673u
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C36 H42 Li N O2 P2'
_chemical_formula_weight         589.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.8380(10)
_cell_angle_beta                 100.8760(10)
_cell_angle_gamma                92.4920(10)
_cell_formula_units_Z            4
_cell_length_a                   10.9642(2)
_cell_length_b                   14.2926(3)
_cell_length_c                   21.7885(4)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.41
_cell_volume                     3282.22(11)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61553
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         16180
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0964P)²+1.3725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                10756
_reflns_number_total             16180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300673u_si_002.cif
_cod_data_source_block           sg109
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3282.21(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0573(4) 0.5844(3) 0.02177(17) 0.0371(8) Uani 1 1 d . . .
Li2 Li 0.4372(4) 0.9192(3) 0.47525(17) 0.0340(8) Uani 1 1 d . . .
P1 P -0.01881(6) 0.31387(4) 0.06444(3) 0.03272(14) Uani 1 1 d . . .
P2 P -0.06405(5) 0.38066(4) 0.20063(3) 0.03058(14) Uani 1 1 d . . .
P3 P 0.58202(5) 1.13929(4) 0.30714(2) 0.02780(13) Uani 1 1 d . . .
P4 P 0.53445(5) 1.19402(4) 0.44333(2) 0.02793(13) Uani 1 1 d . . .
N1 N -0.10183(19) 0.56998(13) 0.14767(9) 0.0377(4) Uani 1 1 d . . .
H1A H -0.1043 0.5615 0.1864 0.045 Uiso 1 1 calc R . .
N2 N 0.59238(18) 0.93627(12) 0.34914(8) 0.0328(4) Uani 1 1 d . B .
H2A H 0.5812 0.9424 0.3091 0.039 Uiso 1 1 calc R . .
O1 O -0.05795(15) 0.51162(10) 0.05167(7) 0.0329(3) Uani 1 1 d . . .
O2 O 0.21808(19) 0.61521(15) 0.07674(10) 0.0609(5) Uani 1 1 d . . .
O3 O 0.55687(14) 0.99162(10) 0.44740(7) 0.0306(3) Uani 1 1 d . . .
O4 O 0.27764(18) 0.88907(17) 0.41827(9) 0.0605(5) Uani 1 1 d . . .
C1 C -0.0586(2) 0.40518(15) 0.12360(10) 0.0319(4) Uani 1 1 d . . .
C2 C -0.07199(19) 0.49521(14) 0.10611(9) 0.0285(4) Uani 1 1 d . . .
C3 C -0.1157(2) 0.20537(16) 0.06364(10) 0.0382(5) Uani 1 1 d . . .
C4 C -0.2404(3) 0.20975(19) 0.06615(12) 0.0485(6) Uani 1 1 d . . .
H4A H -0.2734 0.2704 0.0730 0.058 Uiso 1 1 calc R . .
C5 C -0.3188(3) 0.1275(2) 0.05889(14) 0.0579(7) Uani 1 1 d . . .
H5A H -0.4041 0.1324 0.0609 0.069 Uiso 1 1 calc R . .
C6 C -0.2728(3) 0.0388(2) 0.04870(14) 0.0623(8) Uani 1 1 d . . .
H6A H -0.3261 -0.0176 0.0432 0.075 Uiso 1 1 calc R . .
C7 C -0.1487(4) 0.0331(2) 0.04666(16) 0.0669(9) Uani 1 1 d . . .
H7A H -0.1165 -0.0278 0.0399 0.080 Uiso 1 1 calc R . .
C8 C -0.0697(3) 0.11477(18) 0.05432(13) 0.0529(7) Uani 1 1 d . . .
H8A H 0.0160 0.1093 0.0532 0.063 Uiso 1 1 calc R . .
C9 C 0.1389(2) 0.27940(16) 0.09254(11) 0.0381(5) Uani 1 1 d . . .
C10 C 0.1876(3) 0.2683(2) 0.15437(13) 0.0535(7) Uani 1 1 d . . .
H10A H 0.1365 0.2766 0.1854 0.064 Uiso 1 1 calc R . .
C11 C 0.3089(3) 0.2456(2) 0.17134(15) 0.0619(8) Uani 1 1 d . . .
H11A H 0.3408 0.2399 0.2140 0.074 Uiso 1 1 calc R . .
C12 C 0.3828(3) 0.2315(2) 0.12782(15) 0.0613(8) Uani 1 1 d . . .
H12A H 0.4657 0.2149 0.1398 0.074 Uiso 1 1 calc R . .
C13 C 0.3386(3) 0.2411(3) 0.06675(16) 0.0734(10) Uani 1 1 d . . .
H13A H 0.3904 0.2308 0.0362 0.088 Uiso 1 1 calc R . .
C14 C 0.2173(3) 0.2660(2) 0.04912(14) 0.0612(8) Uani 1 1 d . . .
H14A H 0.1878 0.2739 0.0067 0.073 Uiso 1 1 calc R . .
C15 C -0.2184(2) 0.40416(15) 0.21818(10) 0.0328(5) Uani 1 1 d . . .
C16 C -0.3153(2) 0.43233(18) 0.17578(12) 0.0427(5) Uani 1 1 d . . .
H16A H -0.3015 0.4446 0.1362 0.051 Uiso 1 1 calc R . .
C17 C -0.4322(3) 0.4425(2) 0.19137(15) 0.0561(7) Uani 1 1 d . . .
H17A H -0.4978 0.4612 0.1621 0.067 Uiso 1 1 calc R . .
C18 C -0.4535(3) 0.4254(2) 0.24926(15) 0.0568(7) Uani 1 1 d . . .
H18A H -0.5328 0.4342 0.2601 0.068 Uiso 1 1 calc R . .
C19 C -0.3595(2) 0.39583(18) 0.29088(13) 0.0466(6) Uani 1 1 d . . .
H19A H -0.3739 0.3836 0.3304 0.056 Uiso 1 1 calc R . .
C20 C -0.2440(2) 0.38387(16) 0.27521(11) 0.0386(5) Uani 1 1 d . . .
H20A H -0.1806 0.3614 0.3037 0.046 Uiso 1 1 calc R . .
C21 C 0.0393(2) 0.47857(15) 0.25697(10) 0.0340(5) Uani 1 1 d . . .
C22 C 0.0183(2) 0.52031(18) 0.31680(11) 0.0442(6) Uani 1 1 d . . .
H22A H -0.0585 0.5049 0.3283 0.053 Uiso 1 1 calc R . .
C23 C 0.1085(3) 0.5845(2) 0.36027(13) 0.0585(7) Uani 1 1 d . . .
H23A H 0.0926 0.6120 0.4009 0.070 Uiso 1 1 calc R . .
C24 C 0.2210(3) 0.6084(2) 0.34439(15) 0.0625(8) Uani 1 1 d . . .
H24A H 0.2829 0.6511 0.3741 0.075 Uiso 1 1 calc R . .
C25 C 0.2412(3) 0.5694(2) 0.28496(15) 0.0610(8) Uani 1 1 d . . .
H25A H 0.3170 0.5866 0.2733 0.073 Uiso 1 1 calc R . .
C26 C 0.1523(2) 0.50486(19) 0.24158(13) 0.0489(6) Uani 1 1 d . . .
H26A H 0.1688 0.4783 0.2009 0.059 Uiso 1 1 calc R . .
C27 C -0.1300(2) 0.66276(15) 0.13322(11) 0.0354(5) Uani 1 1 d . . .
H27A H -0.1322 0.6590 0.0867 0.042 Uiso 1 1 calc R . .
C28 C -0.2549(3) 0.6887(2) 0.14596(18) 0.0635(8) Uani 1 1 d . . .
H28A H -0.2569 0.6878 0.1911 0.076 Uiso 1 1 calc R . .
H28B H -0.3198 0.6403 0.1188 0.076 Uiso 1 1 calc R . .
C29 C -0.2848(3) 0.7877(2) 0.1327(2) 0.0732(10) Uani 1 1 d . . .
H29A H -0.2932 0.7865 0.0865 0.088 Uiso 1 1 calc R . .
H29B H -0.3654 0.8034 0.1445 0.088 Uiso 1 1 calc R . .
C30 C -0.1861(3) 0.86288(19) 0.16905(16) 0.0681(9) Uani 1 1 d . . .
H30A H -0.1836 0.8693 0.2153 0.082 Uiso 1 1 calc R . .
H30B H -0.2052 0.9250 0.1573 0.082 Uiso 1 1 calc R . .
C31 C -0.0618(4) 0.8372(2) 0.1547(2) 0.0951(14) Uani 1 1 d . . .
H31A H 0.0037 0.8863 0.1805 0.114 Uiso 1 1 calc R . .
H31B H -0.0623 0.8364 0.1091 0.114 Uiso 1 1 calc R . .
C32 C -0.0316(3) 0.7387(2) 0.1695(2) 0.0839(12) Uani 1 1 d . . .
H32A H 0.0495 0.7227 0.1583 0.101 Uiso 1 1 calc R . .
H32B H -0.0242 0.7411 0.2158 0.101 Uiso 1 1 calc R . .
C33 C 0.2789(3) 0.5292(3) 0.08172(19) 0.0798(10) Uani 1 1 d . . .
H33A H 0.2157 0.4740 0.0716 0.096 Uiso 1 1 calc R . .
H33B H 0.3253 0.5338 0.1260 0.096 Uiso 1 1 calc R . .
C34 C 0.3685(4) 0.5135(4) 0.0359(2) 0.1165(17) Uani 1 1 d . . .
H34A H 0.4471 0.4941 0.0576 0.175 Uiso 1 1 calc R . .
H34B H 0.3846 0.5731 0.0215 0.175 Uiso 1 1 calc R . .
H34C H 0.3316 0.4634 -0.0011 0.175 Uiso 1 1 calc R . .
C35 C 0.2901(4) 0.7030(3) 0.09637(19) 0.0888(12) Uani 1 1 d . . .
H35A H 0.2355 0.7550 0.0894 0.107 Uiso 1 1 calc R . .
H35B H 0.3534 0.7043 0.0695 0.107 Uiso 1 1 calc R . .
C36 C 0.3552(4) 0.7219(3) 0.1657(2) 0.1084(15) Uani 1 1 d . . .
H36A H 0.4036 0.7841 0.1765 0.163 Uiso 1 1 calc R . .
H36B H 0.4112 0.6717 0.1728 0.163 Uiso 1 1 calc R . .
H36C H 0.2931 0.7223 0.1927 0.163 Uiso 1 1 calc R . .
C37 C 0.56730(19) 1.10462(14) 0.38041(9) 0.0267(4) Uani 1 1 d . . .
C38 C 0.57221(18) 1.01175(14) 0.39395(9) 0.0259(4) Uani 1 1 d . . .
C39 C 0.4778(2) 1.05619(16) 0.24116(10) 0.0350(5) Uani 1 1 d . . .
C40 C 0.3510(2) 1.0535(2) 0.24109(13) 0.0502(6) Uani 1 1 d . . .
H40A H 0.3233 1.0828 0.2783 0.060 Uiso 1 1 calc R . .
C41 C 0.2639(3) 1.0085(2) 0.18728(15) 0.0626(8) Uani 1 1 d . . .
H41A H 0.1776 1.0078 0.1882 0.075 Uiso 1 1 calc R . .
C42 C 0.3014(3) 0.9651(2) 0.13281(14) 0.0642(8) Uani 1 1 d . . .
H42A H 0.2417 0.9365 0.0957 0.077 Uiso 1 1 calc R . .
C43 C 0.4263(3) 0.9639(2) 0.13300(13) 0.0617(8) Uani 1 1 d . . .
H43A H 0.4534 0.9319 0.0962 0.074 Uiso 1 1 calc R . .
C44 C 0.5139(2) 1.00883(19) 0.18625(12) 0.0466(6) Uani 1 1 d . . .
H44A H 0.6001 1.0073 0.1853 0.056 Uiso 1 1 calc R . .
C45 C 0.7373(2) 1.11236(14) 0.29238(10) 0.0297(4) Uani 1 1 d . . .
C46 C 0.7756(2) 1.14113(16) 0.24049(11) 0.0409(5) Uani 1 1 d . . .
H46A H 0.7183 1.1688 0.2120 0.049 Uiso 1 1 calc R . .
C47 C 0.8951(3) 1.13012(18) 0.22985(14) 0.0524(7) Uani 1 1 d . . .
H47A H 0.9186 1.1485 0.1937 0.063 Uiso 1 1 calc R . .
C48 C 0.9796(3) 1.0926(2) 0.27152(16) 0.0592(8) Uani 1 1 d . . .
H48A H 1.0621 1.0858 0.2646 0.071 Uiso 1 1 calc R . .
C49 C 0.9452(2) 1.0648(2) 0.32326(15) 0.0532(7) Uani 1 1 d . . .
H49A H 1.0041 1.0388 0.3520 0.064 Uiso 1 1 calc R . .
C50 C 0.8254(2) 1.07450(17) 0.33395(11) 0.0372(5) Uani 1 1 d . . .
H50A H 0.8029 1.0551 0.3700 0.045 Uiso 1 1 calc R . .
C51 C 0.6417(2) 1.30052(15) 0.45128(10) 0.0315(4) Uani 1 1 d . . .
C52 C 0.7582(2) 1.29485(17) 0.43544(10) 0.0374(5) Uani 1 1 d . . .
H52A H 0.7819 1.2348 0.4164 0.045 Uiso 1 1 calc R . .
C53 C 0.8410(2) 1.3758(2) 0.44691(12) 0.0474(6) Uani 1 1 d . . .
H53A H 0.9205 1.3702 0.4358 0.057 Uiso 1 1 calc R . .
C54 C 0.8090(3) 1.4636(2) 0.47421(14) 0.0541(7) Uani 1 1 d . . .
H54A H 0.8649 1.5189 0.4810 0.065 Uiso 1 1 calc R . .
C55 C 0.6949(3) 1.47050(19) 0.49155(15) 0.0609(8) Uani 1 1 d . . .
H55A H 0.6728 1.5307 0.5113 0.073 Uiso 1 1 calc R . .
C56 C 0.6116(2) 1.39012(17) 0.48041(13) 0.0481(6) Uani 1 1 d . . .
H56A H 0.5332 1.3960 0.4927 0.058 Uiso 1 1 calc R . .
C57 C 0.38371(19) 1.23817(14) 0.41419(10) 0.0298(4) Uani 1 1 d . . .
C58 C 0.3644(2) 1.29499(18) 0.36863(12) 0.0418(5) Uani 1 1 d . . .
H58A H 0.4325 1.3142 0.3513 0.050 Uiso 1 1 calc R . .
C59 C 0.2473(2) 1.3241(2) 0.34795(13) 0.0501(6) Uani 1 1 d . . .
H59A H 0.2357 1.3630 0.3168 0.060 Uiso 1 1 calc R . .
C60 C 0.1485(2) 1.2969(2) 0.37237(14) 0.0554(7) Uani 1 1 d . . .
H60A H 0.0680 1.3158 0.3576 0.067 Uiso 1 1 calc R . .
C61 C 0.1656(2) 1.2423(2) 0.41831(16) 0.0602(8) Uani 1 1 d . . .
H61A H 0.0972 1.2250 0.4360 0.072 Uiso 1 1 calc R . .
C62 C 0.2825(2) 1.21223(19) 0.43909(13) 0.0449(6) Uani 1 1 d . . .
H62A H 0.2932 1.1737 0.4705 0.054 Uiso 1 1 calc R . .
C63 C 0.6317(3) 0.84575(15) 0.36508(12) 0.0414(6) Uani 1 1 d . . .
H63A H 0.5883 0.8323 0.3993 0.050 Uiso 0.50 1 calc PR A 1
H63B H 0.6591 0.8594 0.4126 0.050 Uiso 0.50 1 d PR A 2
C64 C 0.7517(7) 0.8356(5) 0.3837(5) 0.078(2) Uani 0.50 1 d PU B 1
H64A H 0.7836 0.8814 0.4243 0.094 Uiso 0.50 1 calc PR B 1
H64B H 0.7967 0.8528 0.3515 0.094 Uiso 0.50 1 calc PR B 1
C65 C 0.7828(11) 0.7348(7) 0.3934(5) 0.096(4) Uani 0.50 1 d PU B 1
H65A H 0.8739 0.7313 0.3978 0.115 Uiso 0.50 1 calc PR B 1
H65B H 0.7613 0.7258 0.4342 0.115 Uiso 0.50 1 calc PR B 1
C67 C 0.6005(10) 0.6687(5) 0.3112(7) 0.148(5) Uani 0.50 1 d PU B 1
H67A H 0.5408 0.6485 0.3360 0.177 Uiso 0.50 1 calc PR B 1
H67B H 0.5821 0.6251 0.2689 0.177 Uiso 0.50 1 calc PR B 1
C68 C 0.5713(9) 0.7699(5) 0.3003(5) 0.113(4) Uani 0.50 1 d PU B 1
H68A H 0.4801 0.7739 0.2898 0.135 Uiso 0.50 1 calc PR B 1
H68B H 0.6072 0.7842 0.2643 0.135 Uiso 0.50 1 calc PR B 1
C64' C 0.7542(6) 0.8211(4) 0.3389(4) 0.0500(15) Uani 0.50 1 d PU B 2
H64C H 0.7351 0.8108 0.2917 0.060 Uiso 0.50 1 calc PR B 2
H64D H 0.8177 0.8760 0.3551 0.060 Uiso 0.50 1 calc PR B 2
C65' C 0.8072(8) 0.7321(7) 0.3590(5) 0.070(3) Uani 0.50 1 d PU B 2
H65C H 0.8796 0.7165 0.3389 0.084 Uiso 0.50 1 calc PR B 2
H65D H 0.8370 0.7454 0.4058 0.084 Uiso 0.50 1 calc PR B 2
C67' C 0.5951(5) 0.6758(3) 0.3719(3) 0.0442(12) Uani 0.50 1 d PU B 2
H67C H 0.5316 0.6208 0.3568 0.053 Uiso 0.50 1 calc PR B 2
H67D H 0.6177 0.6868 0.4190 0.053 Uiso 0.50 1 calc PR B 2
C68' C 0.5431(4) 0.7645(3) 0.3512(3) 0.0384(10) Uani 0.50 1 d PU B 2
H68C H 0.5096 0.7489 0.3047 0.046 Uiso 0.50 1 calc PR B 2
H68D H 0.4728 0.7816 0.3726 0.046 Uiso 0.50 1 calc PR B 2
C66 C 0.7184(4) 0.6532(2) 0.34141(19) 0.0773(10) Uani 1 1 d . . .
H66A H 0.7710 0.6396 0.3090 0.093 Uiso 0.50 1 calc PR B 1
H66B H 0.7120 0.5955 0.3600 0.093 Uiso 0.50 1 calc PR B 1
H66C H 0.7548 0.5964 0.3551 0.093 Uiso 0.50 1 d PR B 2
H66D H 0.6937 0.6386 0.2943 0.093 Uiso 0.50 1 d PR B 2
C69 C 0.1762(4) 0.8513(4) 0.4392(2) 0.0957(13) Uani 1 1 d . . .
H69A H 0.2053 0.8051 0.4662 0.115 Uiso 1 1 calc R . .
H69B H 0.1144 0.8165 0.4018 0.115 Uiso 1 1 calc R . .
C70 C 0.1173(5) 0.9253(4) 0.4751(2) 0.124(2) Uani 1 1 d . . .
H70A H 0.0472 0.8963 0.4890 0.187 Uiso 1 1 calc R . .
H70B H 0.0867 0.9704 0.4481 0.187 Uiso 1 1 calc R . .
H70C H 0.1779 0.9592 0.5125 0.187 Uiso 1 1 calc R . .
C71 C 0.2519(3) 0.9297(2) 0.36209(15) 0.0617(8) Uani 1 1 d . . .
H71A H 0.3314 0.9547 0.3536 0.074 Uiso 1 1 calc R . .
H71B H 0.2004 0.9842 0.3700 0.074 Uiso 1 1 calc R . .
C72 C 0.1872(6) 0.8609(4) 0.3061(2) 0.149(2) Uani 1 1 d . . .
H72A H 0.1730 0.8917 0.2691 0.224 Uiso 1 1 calc R . .
H72B H 0.1070 0.8377 0.3137 0.224 Uiso 1 1 calc R . .
H72C H 0.2380 0.8070 0.2979 0.224 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'
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
O1 Li1 O1 93.62(18) . 2_565
O1 Li1 O2 115.4(2) . .
O1 Li1 O2 113.1(2) 2_565 .
O1 Li1 P1 129.6(2) . 2_565
O1 Li1 P1 80.47(13) 2_565 2_565
O2 Li1 P1 112.80(18) . 2_565
O1 Li1 Li1 47.11(13) . 2_565
O1 Li1 Li1 46.51(13) 2_565 2_565
O2 Li1 Li1 126.9(3) . 2_565
P1 Li1 Li1 110.0(2) 2_565 2_565
O1 Li1 C33 100.71(17) . .
O1 Li1 C33 90.12(17) 2_565 .
O2 Li1 C33 29.40(12) . .
P1 Li1 C33 129.10(17) 2_565 .
Li1 Li1 C33 97.9(2) 2_565 .
O3 Li2 O3 94.59(17) . 2_676
O3 Li2 O4 115.8(2) . .
O3 Li2 O4 116.9(2) 2_676 .
O3 Li2 Li2 47.44(13) . 2_676
O3 Li2 Li2 47.15(12) 2_676 2_676
O4 Li2 Li2 130.9(3) . 2_676
O3 Li2 P4 130.49(19) . 2_676
O3 Li2 P4 79.50(13) 2_676 2_676
O4 Li2 P4 110.33(17) . 2_676
Li2 Li2 P4 110.1(2) 2_676 2_676
C1 P1 C3 106.23(10) . .
C1 P1 C9 109.84(10) . .
C3 P1 C9 101.66(11) . .
C1 P1 Li1 92.90(11) . 2_565
C3 P1 Li1 124.26(12) . 2_565
C9 P1 Li1 120.36(12) . 2_565
C1 P2 C15 108.84(10) . .
C1 P2 C21 104.24(10) . .
C15 P2 C21 102.90(10) . .
C37 P3 C45 107.72(10) . .
C37 P3 C39 108.19(10) . .
C45 P3 C39 102.64(10) . .
C37 P4 C57 107.81(9) . .
C37 P4 C51 107.45(10) . .
C57 P4 C51 101.24(10) . .
C37 P4 Li2 92.95(10) . 2_676
C57 P4 Li2 122.91(11) . 2_676
C51 P4 Li2 122.62(11) . 2_676
C2 N1 C27 125.17(18) . .
C38 N2 C63 122.74(17) . .
C2 O1 Li1 136.30(18) . .
C2 O1 Li1 124.83(17) . 2_565
Li1 O1 Li1 86.38(18) . 2_565
C35 O2 C33 118.5(3) . .
C35 O2 Li1 129.4(2) . .
C33 O2 Li1 109.7(2) . .
C38 O3 Li2 136.45(18) . .
C38 O3 Li2 126.18(17) . 2_676
Li2 O3 Li2 85.41(17) . 2_676
C69 O4 C71 117.9(2) . .
C69 O4 Li2 120.1(2) . .
C71 O4 Li2 119.6(2) . .
C2 C1 P1 115.11(15) . .
C2 C1 P2 125.48(15) . .
P1 C1 P2 119.14(12) . .
O1 C2 N1 116.44(18) . .
O1 C2 C1 123.53(18) . .
N1 C2 C1 120.03(18) . .
C4 C3 C8 117.7(2) . .
C4 C3 P1 120.47(18) . .
C8 C3 P1 121.5(2) . .
C3 C4 C5 121.6(2) . .
C6 C5 C4 120.1(3) . .
C7 C6 C5 119.1(3) . .
C6 C7 C8 121.2(3) . .
C7 C8 C3 120.3(3) . .
C14 C9 C10 117.0(2) . .
C14 C9 P1 117.45(19) . .
C10 C9 P1 125.49(19) . .
C11 C10 C9 121.1(3) . .
C12 C11 C10 120.7(3) . .
C11 C12 C13 120.1(3) . .
C12 C13 C14 120.0(3) . .
C9 C14 C13 121.1(3) . .
C16 C15 C20 118.0(2) . .
C16 C15 P2 124.10(17) . .
C20 C15 P2 117.66(17) . .
C17 C16 C15 120.2(2) . .
C18 C17 C16 120.5(3) . .
C19 C18 C17 119.8(3) . .
C18 C19 C20 120.0(2) . .
C19 C20 C15 121.4(2) . .
C22 C21 C26 117.6(2) . .
C22 C21 P2 124.18(19) . .
C26 C21 P2 117.86(18) . .
C21 C22 C23 121.0(3) . .
C24 C23 C22 120.5(3) . .
C25 C24 C23 118.9(3) . .
C24 C25 C26 121.0(3) . .
C25 C26 C21 121.0(3) . .
N1 C27 C32 111.3(2) . .
N1 C27 C28 111.6(2) . .
C32 C27 C28 110.3(2) . .
C27 C28 C29 112.4(3) . .
C30 C29 C28 111.6(3) . .
C29 C30 C31 110.0(3) . .
C30 C31 C32 111.1(3) . .
C27 C32 C31 111.4(3) . .
O2 C33 C34 110.3(3) . .
O2 C33 Li1 40.92(15) . .
C34 C33 Li1 110.1(3) . .
O2 C35 C36 113.4(3) . .
C38 C37 P3 127.18(15) . .
C38 C37 P4 114.67(14) . .
P3 C37 P4 118.06(11) . .
O3 C38 N2 115.69(17) . .
O3 C38 C37 123.69(17) . .
N2 C38 C37 120.61(17) . .
C40 C39 C44 117.2(2) . .
C40 C39 P3 117.29(18) . .
C44 C39 P3 124.50(19) . .
C39 C40 C41 121.0(3) . .
C42 C41 C40 120.8(3) . .
C43 C42 C41 118.8(3) . .
C42 C43 C44 120.8(3) . .
C43 C44 C39 121.2(3) . .
C50 C45 C46 117.4(2) . .
C50 C45 P3 123.65(16) . .
C46 C45 P3 118.55(17) . .
C47 C46 C45 121.4(2) . .
C48 C47 C46 119.9(2) . .
C47 C48 C49 120.1(2) . .
C48 C49 C50 120.6(3) . .
C49 C50 C45 120.7(2) . .
C52 C51 C56 117.6(2) . .
C52 C51 P4 122.55(16) . .
C56 C51 P4 119.52(18) . .
C51 C52 C53 121.1(2) . .
C54 C53 C52 120.6(2) . .
C53 C54 C55 119.2(2) . .
C54 C55 C56 120.6(2) . .
C55 C56 C51 120.8(2) . .
C58 C57 C62 118.0(2) . .
C58 C57 P4 124.27(17) . .
C62 C57 P4 117.69(17) . .
C59 C58 C57 121.1(2) . .
C60 C59 C58 120.1(3) . .
C59 C60 C61 120.0(2) . .
C60 C61 C62 120.4(3) . .
C57 C62 C61 120.4(2) . .
C64 C63 C68' 119.8(4) . .
C64 C63 N2 119.8(4) . .
C68' C63 N2 119.7(3) . .
C64 C63 C64' 37.4(4) . .
C68' C63 C64' 111.8(3) . .
N2 C63 C64' 109.2(3) . .
C64 C63 C68 111.4(5) . .
C68' C63 C68 46.8(5) . .
N2 C63 C68 102.1(4) . .
C64' C63 C68 80.4(5) . .
C63 C64 C65 115.2(7) . .
C66 C65 C64 115.9(8) . .
C66 C67 C68 119.9(7) . .
C67 C68 C63 108.0(8) . .
C65' C64' C63 112.1(5) . .
C66 C65' C64' 111.9(7) . .
C68' C67' C66 108.5(4) . .
C63 C68' C67' 114.4(4) . .
C67 C66 C65' 116.6(6) . .
C67 C66 C65 115.0(6) . .
C65' C66 C65 33.2(5) . .
C67 C66 C67' 51.1(6) . .
C65' C66 C67' 111.3(4) . .
C65 C66 C67' 84.9(5) . .
O4 C69 C70 111.7(4) . .
O4 C71 C72 112.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O1 1.885(4) .
Li1 O1 1.904(4) 2_565
Li1 O2 1.917(5) .
Li1 P1 2.569(4) 2_565
Li1 Li1 2.593(8) 2_565
Li1 C33 2.756(5) .
Li2 O3 1.892(4) .
Li2 O3 1.900(4) 2_676
Li2 O4 1.924(4) .
Li2 Li2 2.572(7) 2_676
Li2 P4 2.604(4) 2_676
P1 C1 1.784(2) .
P1 C3 1.836(2) .
P1 C9 1.843(2) .
P1 Li1 2.569(4) 2_565
P2 C1 1.789(2) .
P2 C15 1.835(2) .
P2 C21 1.855(2) .
P3 C37 1.791(2) .
P3 C45 1.835(2) .
P3 C39 1.845(2) .
P4 C37 1.7915(19) .
P4 C57 1.838(2) .
P4 C51 1.844(2) .
P4 Li2 2.604(4) 2_676
N1 C2 1.359(2) .
N1 C27 1.452(3) .
N2 C38 1.368(2) .
N2 C63 1.463(3) .
O1 C2 1.287(2) .
O1 Li1 1.904(4) 2_565
O2 C35 1.402(4) .
O2 C33 1.436(4) .
O3 C38 1.290(2) .
O3 Li2 1.900(4) 2_676
O4 C69 1.402(4) .
O4 C71 1.438(3) .
C1 C2 1.415(3) .
C3 C4 1.383(4) .
C3 C8 1.403(3) .
C4 C5 1.392(4) .
C5 C6 1.379(4) .
C6 C7 1.375(4) .
C7 C8 1.387(4) .
C9 C14 1.387(4) .
C9 C10 1.393(3) .
C10 C11 1.382(4) .
C11 C12 1.352(4) .
C12 C13 1.362(4) .
C13 C14 1.394(4) .
C15 C16 1.397(3) .
C15 C20 1.403(3) .
C16 C17 1.392(4) .
C17 C18 1.388(4) .
C18 C19 1.376(4) .
C19 C20 1.381(3) .
C21 C22 1.393(3) .
C21 C26 1.397(3) .
C22 C23 1.399(4) .
C23 C24 1.388(4) .
C24 C25 1.373(4) .
C25 C26 1.393(4) .
C27 C32 1.490(4) .
C27 C28 1.496(4) .
C28 C29 1.534(4) .
C29 C30 1.486(5) .
C30 C31 1.500(5) .
C31 C32 1.539(5) .
C33 C34 1.523(5) .
C35 C36 1.512(5) .
C37 C38 1.414(3) .
C39 C40 1.388(3) .
C39 C44 1.394(3) .
C40 C41 1.393(4) .
C41 C42 1.375(4) .
C42 C43 1.370(4) .
C43 C44 1.388(4) .
C45 C50 1.395(3) .
C45 C46 1.401(3) .
C46 C47 1.384(4) .
C47 C48 1.371(4) .
C48 C49 1.373(4) .
C49 C50 1.386(3) .
C51 C52 1.385(3) .
C51 C56 1.401(3) .
C52 C53 1.393(3) .
C53 C54 1.375(4) .
C54 C55 1.376(4) .
C55 C56 1.390(4) .
C57 C58 1.389(3) .
C57 C62 1.389(3) .
C58 C59 1.387(3) .
C59 C60 1.366(4) .
C60 C61 1.372(4) .
C61 C62 1.391(4) .
C63 C64 1.324(8) .
C63 C68' 1.430(5) .
C63 C64' 1.584(5) .
C63 C68 1.618(8) .
C64 C65 1.537(11) .
C65 C66 1.508(11) .
C67 C66 1.383(11) .
C67 C68 1.546(12) .
C64' C65' 1.525(11) .
C65' C66 1.403(10) .
C67' C68' 1.522(7) .
C67' C66 1.633(6) .
C69 C70 1.444(6) .
C71 C72 1.456(5) .
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_4
O1 Li1 O1 C2 139.6(2) 2_565 .
O2 Li1 O1 C2 21.9(4) . .
P1 Li1 O1 C2 -139.7(2) 2_565 .
Li1 Li1 O1 C2 139.6(2) 2_565 .
C33 Li1 O1 C2 48.8(3) . .
O1 Li1 O1 Li1 0.0 2_565 2_565
O2 Li1 O1 Li1 -117.7(3) . 2_565
P1 Li1 O1 Li1 80.6(2) 2_565 2_565
C33 Li1 O1 Li1 -90.81(19) . 2_565
O1 Li1 O2 C35 -133.3(3) . .
O1 Li1 O2 C35 120.6(3) 2_565 .
P1 Li1 O2 C35 31.5(4) 2_565 .
Li1 Li1 O2 C35 172.6(3) 2_565 .
C33 Li1 O2 C35 161.9(4) . .
O1 Li1 O2 C33 64.9(3) . .
O1 Li1 O2 C33 -41.3(3) 2_565 .
P1 Li1 O2 C33 -130.4(2) 2_565 .
Li1 Li1 O2 C33 10.7(4) 2_565 .
O3 Li2 O3 C38 -140.8(2) 2_676 .
O4 Li2 O3 C38 -18.0(4) . .
Li2 Li2 O3 C38 -140.8(2) 2_676 .
P4 Li2 O3 C38 139.1(2) 2_676 .
O3 Li2 O3 Li2 0.0 2_676 2_676
O4 Li2 O3 Li2 122.8(3) . 2_676
P4 Li2 O3 Li2 -80.1(2) 2_676 2_676
O3 Li2 O4 C69 -168.4(3) . .
O3 Li2 O4 C69 -58.2(4) 2_676 .
Li2 Li2 O4 C69 -113.5(4) 2_676 .
P4 Li2 O4 C69 30.1(3) 2_676 .
O3 Li2 O4 C71 -6.4(3) . .
O3 Li2 O4 C71 103.7(3) 2_676 .
Li2 Li2 O4 C71 48.5(4) 2_676 .
P4 Li2 O4 C71 -168.0(2) 2_676 .
C3 P1 C1 C2 -137.23(17) . .
C9 P1 C1 C2 113.57(18) . .
Li1 P1 C1 C2 -10.23(19) 2_565 .
C3 P1 C1 P2 48.39(16) . .
C9 P1 C1 P2 -60.81(17) . .
Li1 P1 C1 P2 175.39(15) 2_565 .
C15 P2 C1 C2 62.0(2) . .
C21 P2 C1 C2 -47.3(2) . .
C15 P2 C1 P1 -124.26(13) . .
C21 P2 C1 P1 126.46(14) . .
Li1 O1 C2 N1 68.3(3) . .
Li1 O1 C2 N1 -163.7(2) 2_565 .
Li1 O1 C2 C1 -112.0(3) . .
Li1 O1 C2 C1 16.0(3) 2_565 .
C27 N1 C2 O1 6.0(3) . .
C27 N1 C2 C1 -173.7(2) . .
P1 C1 C2 O1 0.5(3) . .
P2 C1 C2 O1 174.46(17) . .
P1 C1 C2 N1 -179.82(17) . .
P2 C1 C2 N1 -5.9(3) . .
C1 P1 C3 C4 43.3(2) . .
C9 P1 C3 C4 158.2(2) . .
Li1 P1 C3 C4 -61.9(2) 2_565 .
C1 P1 C3 C8 -142.9(2) . .
C9 P1 C3 C8 -28.0(2) . .
Li1 P1 C3 C8 111.9(2) 2_565 .
C8 C3 C4 C5 -0.8(4) . .
P1 C3 C4 C5 173.2(2) . .
C3 C4 C5 C6 -0.2(4) . .
C4 C5 C6 C7 0.8(5) . .
C5 C6 C7 C8 -0.3(5) . .
C6 C7 C8 C3 -0.7(5) . .
C4 C3 C8 C7 1.3(4) . .
P1 C3 C8 C7 -172.6(2) . .
C1 P1 C9 C14 -137.3(2) . .
C3 P1 C9 C14 110.5(2) . .
Li1 P1 C9 C14 -31.4(3) 2_565 .
C1 P1 C9 C10 40.7(3) . .
C3 P1 C9 C10 -71.5(2) . .
Li1 P1 C9 C10 146.6(2) 2_565 .
C14 C9 C10 C11 0.4(4) . .
P1 C9 C10 C11 -177.6(2) . .
C9 C10 C11 C12 -1.4(5) . .
C10 C11 C12 C13 1.0(5) . .
C11 C12 C13 C14 0.3(6) . .
C10 C9 C14 C13 1.0(5) . .
P1 C9 C14 C13 179.2(3) . .
C12 C13 C14 C9 -1.4(6) . .
C1 P2 C15 C16 2.7(2) . .
C21 P2 C15 C16 112.8(2) . .
C1 P2 C15 C20 176.42(17) . .
C21 P2 C15 C20 -73.41(18) . .
C20 C15 C16 C17 2.0(3) . .
P2 C15 C16 C17 175.69(19) . .
C15 C16 C17 C18 0.5(4) . .
C16 C17 C18 C19 -1.7(4) . .
C17 C18 C19 C20 0.5(4) . .
C18 C19 C20 C15 2.0(4) . .
C16 C15 C20 C19 -3.2(3) . .
P2 C15 C20 C19 -177.38(18) . .
C1 P2 C21 C22 144.7(2) . .
C15 P2 C21 C22 31.1(2) . .
C1 P2 C21 C26 -42.7(2) . .
C15 P2 C21 C26 -156.31(18) . .
C26 C21 C22 C23 -1.4(4) . .
P2 C21 C22 C23 171.2(2) . .
C21 C22 C23 C24 0.3(4) . .
C22 C23 C24 C25 1.2(5) . .
C23 C24 C25 C26 -1.7(5) . .
C24 C25 C26 C21 0.6(4) . .
C22 C21 C26 C25 0.9(4) . .
P2 C21 C26 C25 -172.1(2) . .
C2 N1 C27 C32 -112.3(3) . .
C2 N1 C27 C28 124.1(3) . .
N1 C27 C28 C29 178.5(3) . .
C32 C27 C28 C29 54.3(4) . .
C27 C28 C29 C30 -55.2(4) . .
C28 C29 C30 C31 55.5(4) . .
C29 C30 C31 C32 -56.7(5) . .
N1 C27 C32 C31 -179.5(3) . .
C28 C27 C32 C31 -55.1(4) . .
C30 C31 C32 C27 57.3(5) . .
C35 O2 C33 C34 -66.6(4) . .
Li1 O2 C33 C34 97.5(3) . .
C35 O2 C33 Li1 -164.1(4) . .
O1 Li1 C33 O2 -123.7(3) . .
O1 Li1 C33 O2 142.6(3) 2_565 .
P1 Li1 C33 O2 64.8(3) 2_565 .
Li1 Li1 C33 O2 -171.4(3) 2_565 .
O1 Li1 C33 C34 138.1(3) . .
O1 Li1 C33 C34 44.4(3) 2_565 .
O2 Li1 C33 C34 -98.3(4) . .
P1 Li1 C33 C34 -33.4(4) 2_565 .
Li1 Li1 C33 C34 90.4(3) 2_565 .
C33 O2 C35 C36 -59.5(5) . .
Li1 O2 C35 C36 139.9(3) . .
C45 P3 C37 C38 -61.7(2) . .
C39 P3 C37 C38 48.6(2) . .
C45 P3 C37 P4 121.94(12) . .
C39 P3 C37 P4 -127.77(12) . .
C57 P4 C37 C38 -115.67(16) . .
C51 P4 C37 C38 135.93(16) . .
Li2 P4 C37 C38 10.34(18) 2_676 .
C57 P4 C37 P3 61.15(14) . .
C51 P4 C37 P3 -47.24(15) . .
Li2 P4 C37 P3 -172.84(14) 2_676 .
Li2 O3 C38 N2 -65.7(3) . .
Li2 O3 C38 N2 165.6(2) 2_676 .
Li2 O3 C38 C37 113.4(3) . .
Li2 O3 C38 C37 -15.3(3) 2_676 .
C63 N2 C38 O3 -17.9(3) . .
C63 N2 C38 C37 162.9(2) . .
P3 C37 C38 O3 -177.72(15) . .
P4 C37 C38 O3 -1.2(3) . .
P3 C37 C38 N2 1.3(3) . .
P4 C37 C38 N2 177.80(15) . .
C37 P3 C39 C40 61.7(2) . .
C45 P3 C39 C40 175.37(19) . .
C37 P3 C39 C44 -130.0(2) . .
C45 P3 C39 C44 -16.3(2) . .
C44 C39 C40 C41 -2.5(4) . .
P3 C39 C40 C41 166.7(2) . .
C39 C40 C41 C42 0.3(5) . .
C40 C41 C42 C43 2.3(5) . .
C41 C42 C43 C44 -2.5(5) . .
C42 C43 C44 C39 0.2(5) . .
C40 C39 C44 C43 2.3(4) . .
P3 C39 C44 C43 -166.1(2) . .
C37 P3 C45 C50 -1.9(2) . .
C39 P3 C45 C50 -115.95(19) . .
C37 P3 C45 C46 -174.31(16) . .
C39 P3 C45 C46 71.64(18) . .
C50 C45 C46 C47 1.7(3) . .
P3 C45 C46 C47 174.58(18) . .
C45 C46 C47 C48 -1.7(4) . .
C46 C47 C48 C49 0.9(4) . .
C47 C48 C49 C50 -0.1(4) . .
C48 C49 C50 C45 0.1(4) . .
C46 C45 C50 C49 -0.9(3) . .
P3 C45 C50 C49 -173.41(19) . .
C37 P4 C51 C52 -28.2(2) . .
C57 P4 C51 C52 -141.11(18) . .
Li2 P4 C51 C52 77.2(2) 2_676 .
C37 P4 C51 C56 158.56(19) . .
C57 P4 C51 C56 45.6(2) . .
Li2 P4 C51 C56 -96.1(2) 2_676 .
C56 C51 C52 C53 -1.3(3) . .
P4 C51 C52 C53 -174.67(19) . .
C51 C52 C53 C54 -0.2(4) . .
C52 C53 C54 C55 1.5(4) . .
C53 C54 C55 C56 -1.4(5) . .
C54 C55 C56 C51 -0.1(5) . .
C52 C51 C56 C55 1.4(4) . .
P4 C51 C56 C55 175.0(2) . .
C37 P4 C57 C58 -71.1(2) . .
C51 P4 C57 C58 41.5(2) . .
Li2 P4 C57 C58 -176.90(19) 2_676 .
C37 P4 C57 C62 108.36(19) . .
C51 P4 C57 C62 -138.99(18) . .
Li2 P4 C57 C62 2.6(2) 2_676 .
C62 C57 C58 C59 -0.8(4) . .
P4 C57 C58 C59 178.7(2) . .
C57 C58 C59 C60 0.0(4) . .
C58 C59 C60 C61 1.3(5) . .
C59 C60 C61 C62 -1.7(5) . .
C58 C57 C62 C61 0.4(4) . .
P4 C57 C62 C61 -179.1(2) . .
C60 C61 C62 C57 0.9(4) . .
C38 N2 C63 C64 -86.1(6) . .
C38 N2 C63 C68' 103.5(3) . .
C38 N2 C63 C64' -125.8(3) . .
C38 N2 C63 C68 150.4(5) . .
C68' C63 C64 C65 -4.4(11) . .
N2 C63 C64 C65 -174.8(6) . .
C64' C63 C64 C65 -92.0(9) . .
C68 C63 C64 C65 -55.9(10) . .
C63 C64 C65 C66 45.8(13) . .
C66 C67 C68 C63 -43.7(15) . .
C64 C63 C68 C67 53.5(10) . .
C68' C63 C68 C67 -57.8(8) . .
N2 C63 C68 C67 -177.4(7) . .
C64' C63 C68 C67 74.8(8) . .
C64 C63 C64' C65' 60.6(8) . .
C68' C63 C64' C65' -50.3(7) . .
N2 C63 C64' C65' 174.9(6) . .
C68 C63 C64' C65' -85.6(7) . .
C63 C64' C65' C66 54.6(9) . .
C64 C63 C68' C67' 11.3(8) . .
N2 C63 C68' C67' -178.3(3) . .
C64' C63 C68' C67' 52.2(6) . .
C68 C63 C68' C67' 103.6(6) . .
C66 C67' C68' C63 -53.6(6) . .
C68 C67 C66 C65' -1.9(16) . .
C68 C67 C66 C65 35.0(16) . .
C68 C67 C66 C67' 94.9(11) . .
C64' C65' C66 C67 -1.4(11) . .
C64' C65' C66 C65 -97.0(12) . .
C64' C65' C66 C67' -57.5(8) . .
C64 C65 C66 C67 -32.0(13) . .
C64 C65 C66 C65' 68.9(12) . .
C64 C65 C66 C67' -74.6(9) . .
C68' C67' C66 C67 -51.4(5) . .
C68' C67' C66 C65' 56.2(7) . .
C68' C67' C66 C65 76.7(6) . .
C71 O4 C69 C70 -80.6(4) . .
Li2 O4 C69 C70 81.6(4) . .
C69 O4 C71 C72 -60.0(5) . .
Li2 O4 C71 C72 137.7(4) . .
