# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad

_audit_creation_date             2012-11-28T08:47:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C46 H54 Cl2 N2 P2'
_chemical_formula_weight         767.75

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1916(4)
_cell_length_b                   11.1132(5)
_cell_length_c                   18.1884(7)
_cell_angle_alpha                90.3220(10)
_cell_angle_beta                 106.2020(10)
_cell_angle_gamma                91.2680(10)
_cell_volume                     1977.59(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008 (Bruker AXS, 2008)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_number            17442
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             6927
_reflns_number_gt                5877
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SMART 5.622 (Bruker AXS, 2001)'
_computing_cell_refinement       'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_data_reduction        'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 V1.08 (Farrugia, 2001)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0528P)²+1.2751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6927
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.051

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.70647(4) 0.15980(4) 0.20312(3) 0.01033(11) Uani 1 1 d . . .
P2 P 0.82273(4) -0.08482(4) 0.28612(3) 0.01041(11) Uani 1 1 d . . .
N1 N 0.56293(15) 0.09837(13) 0.17976(9) 0.0136(3) Uani 1 1 d . . .
N2 N 0.96189(15) -0.14034(13) 0.32768(8) 0.0147(3) Uani 1 1 d . . .
C1 C 0.83227(17) 0.04168(15) 0.22189(10) 0.0120(4) Uani 1 1 d . . .
H1A H 0.9231 0.0816 0.2426 0.014 Uiso 1 1 calc R . .
H1B H 0.8311 0.006 0.1717 0.014 Uiso 1 1 calc R . .
C2 C 0.75498(17) 0.25282(16) 0.13162(10) 0.0124(4) Uani 1 1 d . . .
C3 C 0.77361(18) 0.37777(16) 0.13901(11) 0.0160(4) Uani 1 1 d . . .
H3 H 0.7663 0.4173 0.1841 0.019 Uiso 1 1 calc R . .
C4 C 0.8027(2) 0.44458(17) 0.08089(11) 0.0203(4) Uani 1 1 d . . .
H4 H 0.8144 0.5295 0.0863 0.024 Uiso 1 1 calc R . .
C5 C 0.8148(2) 0.38798(18) 0.01508(11) 0.0210(4) Uani 1 1 d . . .
H5 H 0.837 0.4336 -0.024 0.025 Uiso 1 1 calc R . .
C6 C 0.7945(2) 0.26460(18) 0.00674(11) 0.0211(4) Uani 1 1 d . . .
H6 H 0.8014 0.2255 -0.0386 0.025 Uiso 1 1 calc R . .
C7 C 0.76401(19) 0.19793(16) 0.06406(10) 0.0164(4) Uani 1 1 d . . .
H7 H 0.749 0.1134 0.0574 0.02 Uiso 1 1 calc R . .
C8 C 0.75558(18) 0.25581(15) 0.28912(10) 0.0132(4) Uani 1 1 d . . .
C9 C 0.65980(19) 0.28108(16) 0.32804(10) 0.0156(4) Uani 1 1 d . . .
H9 H 0.57 0.2472 0.3104 0.019 Uiso 1 1 calc R . .
C10 C 0.6942(2) 0.35561(17) 0.39275(11) 0.0224(4) Uani 1 1 d . . .
H10 H 0.6277 0.3733 0.4186 0.027 Uiso 1 1 calc R . .
C11 C 0.8256(2) 0.40383(18) 0.41934(12) 0.0254(5) Uani 1 1 d . . .
H11 H 0.8493 0.4546 0.4635 0.03 Uiso 1 1 calc R . .
C12 C 0.9223(2) 0.37793(17) 0.38151(11) 0.0226(4) Uani 1 1 d . . .
H12 H 1.0126 0.4106 0.4 0.027 Uiso 1 1 calc R . .
C13 C 0.88821(19) 0.30469(16) 0.31685(11) 0.0174(4) Uani 1 1 d . . .
H13 H 0.9551 0.2875 0.2911 0.021 Uiso 1 1 calc R . .
C14 C 0.42483(17) 0.13928(15) 0.14588(10) 0.0125(4) Uani 1 1 d . . .
C15 C 0.37004(19) 0.08595(17) 0.06424(11) 0.0185(4) Uani 1 1 d . . .
H15A H 0.4263 0.1173 0.0318 0.022 Uiso 1 1 calc R . .
H15B H 0.3776 -0.0027 0.0661 0.022 Uiso 1 1 calc R . .
C16 C 0.2201(2) 0.11846(18) 0.02848(11) 0.0229(4) Uani 1 1 d . . .
H16 H 0.1871 0.0829 -0.0243 0.027 Uiso 1 1 calc R . .
C17 C 0.2089(2) 0.25627(18) 0.02449(11) 0.0223(4) Uani 1 1 d . . .
H17A H 0.2644 0.2891 -0.0079 0.027 Uiso 1 1 calc R . .
H17B H 0.1126 0.278 0.0013 0.027 Uiso 1 1 calc R . .
C18 C 0.25995(19) 0.30980(16) 0.10539(11) 0.0177(4) Uani 1 1 d . . .
H18 H 0.2527 0.3994 0.1029 0.021 Uiso 1 1 calc R . .
C19 C 0.41007(19) 0.27713(16) 0.14021(12) 0.0177(4) Uani 1 1 d . . .
H19A H 0.4444 0.314 0.1919 0.021 Uiso 1 1 calc R . .
H19B H 0.466 0.3098 0.108 0.021 Uiso 1 1 calc R . .
C20 C 0.33353(18) 0.09021(16) 0.19390(11) 0.0150(4) Uani 1 1 d . . .
H20A H 0.3407 0.0016 0.1972 0.018 Uiso 1 1 calc R . .
H20B H 0.3657 0.1242 0.2465 0.018 Uiso 1 1 calc R . .
C21 C 0.18378(19) 0.12262(16) 0.15855(11) 0.0181(4) Uani 1 1 d . . .
H21 H 0.1269 0.0896 0.1909 0.022 Uiso 1 1 calc R . .
C22 C 0.17291(19) 0.25982(16) 0.15518(11) 0.0181(4) Uani 1 1 d . . .
H22A H 0.2055 0.2948 0.2075 0.022 Uiso 1 1 calc R . .
H22B H 0.0764 0.2818 0.1332 0.022 Uiso 1 1 calc R . .
C23 C 0.13227(19) 0.06920(17) 0.07771(12) 0.0234(4) Uani 1 1 d . . .
H23A H 0.1372 -0.0196 0.0798 0.028 Uiso 1 1 calc R . .
H23B H 0.0357 0.0905 0.0549 0.028 Uiso 1 1 calc R . .
C24 C 0.75634(18) -0.02191(15) 0.35968(10) 0.0121(4) Uani 1 1 d . . .
C25 C 0.61640(18) -0.02217(15) 0.35165(10) 0.0138(4) Uani 1 1 d . . .
H25 H 0.5544 -0.0572 0.3073 0.017 Uiso 1 1 calc R . .
C26 C 0.56753(19) 0.02870(16) 0.40845(11) 0.0174(4) Uani 1 1 d . . .
H26 H 0.4721 0.028 0.4031 0.021 Uiso 1 1 calc R . .
C27 C 0.6578(2) 0.08045(17) 0.47289(11) 0.0184(4) Uani 1 1 d . . .
H27 H 0.6239 0.1157 0.5114 0.022 Uiso 1 1 calc R . .
C28 C 0.7977(2) 0.08111(17) 0.48150(11) 0.0187(4) Uani 1 1 d . . .
H28 H 0.8593 0.1164 0.5259 0.022 Uiso 1 1 calc R . .
C29 C 0.84686(19) 0.02989(16) 0.42498(10) 0.0158(4) Uani 1 1 d . . .
H29 H 0.9424 0.0301 0.4307 0.019 Uiso 1 1 calc R . .
C30 C 0.69367(17) -0.19154(15) 0.23069(10) 0.0130(4) Uani 1 1 d . . .
C31 C 0.67892(18) -0.29870(16) 0.26806(11) 0.0166(4) Uani 1 1 d . . .
H31 H 0.7229 -0.3061 0.3212 0.02 Uiso 1 1 calc R . .
C32 C 0.60054(19) -0.39397(16) 0.22801(12) 0.0194(4) Uani 1 1 d . . .
H32 H 0.5906 -0.4663 0.2538 0.023 Uiso 1 1 calc R . .
C33 C 0.53660(19) -0.38388(17) 0.15035(12) 0.0199(4) Uani 1 1 d . . .
H33 H 0.4845 -0.4499 0.1227 0.024 Uiso 1 1 calc R . .
C34 C 0.54878(19) -0.27750(17) 0.11318(11) 0.0189(4) Uani 1 1 d . . .
H34 H 0.504 -0.2704 0.0601 0.023 Uiso 1 1 calc R . .
C35 C 0.62618(18) -0.18115(16) 0.15316(10) 0.0147(4) Uani 1 1 d . . .
H35 H 0.6331 -0.108 0.1275 0.018 Uiso 1 1 calc R . .
C36 C 1.05160(17) -0.21635(15) 0.29825(10) 0.0122(4) Uani 1 1 d . . .
C37 C 1.18967(19) -0.15046(16) 0.30892(11) 0.0172(4) Uani 1 1 d . . .
H37A H 1.2268 -0.1249 0.3631 0.021 Uiso 1 1 calc R . .
H37B H 1.1764 -0.0774 0.2771 0.021 Uiso 1 1 calc R . .
C38 C 1.29230(19) -0.23187(18) 0.28617(11) 0.0205(4) Uani 1 1 d . . .
H38 H 1.3815 -0.1872 0.2943 0.025 Uiso 1 1 calc R . .
C39 C 1.3135(2) -0.3442(2) 0.33496(12) 0.0275(5) Uani 1 1 d . . .
H39A H 1.35 -0.3214 0.3897 0.033 Uiso 1 1 calc R . .
H39B H 1.3805 -0.3962 0.3208 0.033 Uiso 1 1 calc R . .
C40 C 1.1768(2) -0.41275(18) 0.32210(13) 0.0279(5) Uani 1 1 d . . .
H40 H 1.1905 -0.4872 0.3537 0.033 Uiso 1 1 calc R . .
C41 C 1.0751(2) -0.33174(17) 0.34591(12) 0.0216(4) Uani 1 1 d . . .
H41A H 1.111 -0.3102 0.4009 0.026 Uiso 1 1 calc R . .
H41B H 0.987 -0.3762 0.3386 0.026 Uiso 1 1 calc R . .
C42 C 1.1219(2) -0.44720(18) 0.23794(14) 0.0314(5) Uani 1 1 d . . .
H42A H 1.0345 -0.4932 0.2295 0.038 Uiso 1 1 calc R . .
H42B H 1.1878 -0.4991 0.2227 0.038 Uiso 1 1 calc R . .
C43 C 1.09922(19) -0.33435(18) 0.18922(12) 0.0227(4) Uani 1 1 d . . .
H43 H 1.0622 -0.3576 0.134 0.027 Uiso 1 1 calc R . .
C44 C 0.9971(2) -0.25372(18) 0.21319(11) 0.0221(4) Uani 1 1 d . . .
H44A H 0.9085 -0.2977 0.2048 0.027 Uiso 1 1 calc R . .
H44B H 0.9816 -0.1809 0.1811 0.027 Uiso 1 1 calc R . .
C45 C 1.2357(2) -0.26604(18) 0.20147(11) 0.0211(4) Uani 1 1 d . . .
H45A H 1.3014 -0.3172 0.1854 0.025 Uiso 1 1 calc R . .
H45B H 1.2225 -0.1925 0.17 0.025 Uiso 1 1 calc R . .
C1_1 C 1.2467(3) 0.2259(2) 0.47376(14) 0.0406(6) Uani 1 1 d . . .
H1A_1 H 1.2881 0.1574 0.5059 0.049 Uiso 1 1 calc R . .
H1B_1 H 1.1546 0.2375 0.4804 0.049 Uiso 1 1 calc R . .
Cl1_1 Cl 1.23129(8) 0.19156(8) 0.37805(4) 0.0632(2) Uani 1 1 d . . .
Cl2_1 Cl 1.34707(9) 0.35545(7) 0.50468(5) 0.0713(3) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.5467(15) . ?
P1 C1 1.8217(17) . ?
P1 C2 1.8318(18) . ?
P1 C8 1.8322(18) . ?
P2 N2 1.5522(16) . ?
P2 C24 1.8033(18) . ?
P2 C30 1.8249(18) . ?
P2 C1 1.8511(17) . ?
N1 C14 1.454(2) . ?
N2 C36 1.462(2) . ?
C2 C7 1.396(3) . ?
C2 C3 1.398(2) . ?
C3 C4 1.390(3) . ?
C4 C5 1.386(3) . ?
C5 C6 1.383(3) . ?
C6 C7 1.383(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.400(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.384(3) . ?
C14 C20 1.537(2) . ?
C14 C15 1.543(2) . ?
C14 C19 1.544(2) . ?
C15 C16 1.537(3) . ?
C16 C23 1.527(3) . ?
C16 C17 1.539(3) . ?
C17 C18 1.529(3) . ?
C18 C22 1.532(3) . ?
C18 C19 1.536(3) . ?
C20 C21 1.533(3) . ?
C21 C23 1.528(3) . ?
C21 C22 1.532(2) . ?
C24 C25 1.392(2) . ?
C24 C29 1.397(3) . ?
C25 C26 1.389(3) . ?
C26 C27 1.385(3) . ?
C27 C28 1.389(3) . ?
C28 C29 1.388(3) . ?
C30 C35 1.393(3) . ?
C30 C31 1.400(3) . ?
C31 C32 1.385(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.390(3) . ?
C36 C37 1.534(2) . ?
C36 C41 1.537(2) . ?
C36 C44 1.542(3) . ?
C37 C38 1.537(3) . ?
C38 C39 1.520(3) . ?
C38 C45 1.529(3) . ?
C39 C40 1.531(3) . ?
C40 C42 1.520(3) . ?
C40 C41 1.536(3) . ?
C42 C43 1.524(3) . ?
C43 C45 1.530(3) . ?
C43 C44 1.538(3) . ?
C1_1 Cl1_1 1.743(3) . ?
C1_1 Cl2_1 1.744(3) . ?

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
N1 P1 C1 107.73(8) . . ?
N1 P1 C2 117.55(8) . . ?
C1 P1 C2 103.44(8) . . ?
N1 P1 C8 119.07(8) . . ?
C1 P1 C8 104.54(8) . . ?
C2 P1 C8 102.78(8) . . ?
N2 P2 C24 106.52(8) . . ?
N2 P2 C30 115.03(8) . . ?
C24 P2 C30 107.18(8) . . ?
N2 P2 C1 115.20(8) . . ?
C24 P2 C1 105.45(8) . . ?
C30 P2 C1 106.78(8) . . ?
C14 N1 P1 134.78(12) . . ?
C36 N2 P2 130.47(13) . . ?
P1 C1 P2 121.45(9) . . ?
C7 C2 C3 118.25(16) . . ?
C7 C2 P1 118.58(13) . . ?
C3 C2 P1 123.00(14) . . ?
C4 C3 C2 120.49(17) . . ?
C5 C4 C3 120.37(17) . . ?
C6 C5 C4 119.55(17) . . ?
C7 C6 C5 120.27(18) . . ?
C6 C7 C2 121.04(17) . . ?
C9 C8 C13 118.88(17) . . ?
C9 C8 P1 119.65(14) . . ?
C13 C8 P1 121.46(14) . . ?
C8 C9 C10 120.61(18) . . ?
C11 C10 C9 119.91(19) . . ?
C10 C11 C12 119.93(18) . . ?
C13 C12 C11 120.34(18) . . ?
C12 C13 C8 120.32(18) . . ?
N1 C14 C20 108.11(14) . . ?
N1 C14 C15 109.29(14) . . ?
C20 C14 C15 107.78(14) . . ?
N1 C14 C19 115.32(14) . . ?
C20 C14 C19 108.52(14) . . ?
C15 C14 C19 107.59(15) . . ?
C16 C15 C14 111.16(15) . . ?
C23 C16 C15 109.71(16) . . ?
C23 C16 C17 109.12(16) . . ?
C15 C16 C17 109.29(16) . . ?
C18 C17 C16 109.19(15) . . ?
C17 C18 C22 109.77(15) . . ?
C17 C18 C19 109.31(16) . . ?
C22 C18 C19 109.77(15) . . ?
C18 C19 C14 110.74(14) . . ?
C21 C20 C14 111.20(15) . . ?
C23 C21 C22 109.53(16) . . ?
C23 C21 C20 109.89(15) . . ?
C22 C21 C20 109.13(15) . . ?
C21 C22 C18 109.17(15) . . ?
C16 C23 C21 109.45(15) . . ?
C25 C24 C29 119.65(16) . . ?
C25 C24 P2 121.04(14) . . ?
C29 C24 P2 119.30(13) . . ?
C26 C25 C24 120.00(17) . . ?
C27 C26 C25 120.05(17) . . ?
C26 C27 C28 120.41(17) . . ?
C29 C28 C27 119.67(18) . . ?
C28 C29 C24 120.21(17) . . ?
C35 C30 C31 119.11(16) . . ?
C35 C30 P2 124.93(13) . . ?
C31 C30 P2 115.28(14) . . ?
C32 C31 C30 120.40(18) . . ?
C31 C32 C33 120.06(17) . . ?
C34 C33 C32 119.94(17) . . ?
C33 C34 C35 120.30(18) . . ?
C34 C35 C30 120.16(17) . . ?
N2 C36 C37 109.24(14) . . ?
N2 C36 C41 107.71(14) . . ?
C37 C36 C41 108.62(15) . . ?
N2 C36 C44 115.55(14) . . ?
C37 C36 C44 107.70(15) . . ?
C41 C36 C44 107.85(15) . . ?
C36 C37 C38 111.09(14) . . ?
C39 C38 C45 110.27(16) . . ?
C39 C38 C37 109.73(15) . . ?
C45 C38 C37 108.60(16) . . ?
C38 C39 C40 109.29(16) . . ?
C42 C40 C39 109.31(17) . . ?
C42 C40 C41 109.84(18) . . ?
C39 C40 C41 109.12(17) . . ?
C40 C41 C36 110.86(15) . . ?
C40 C42 C43 109.97(16) . . ?
C42 C43 C45 108.99(17) . . ?
C42 C43 C44 109.54(17) . . ?
C45 C43 C44 109.57(16) . . ?
C43 C44 C36 110.75(16) . . ?
C38 C45 C43 109.25(15) . . ?
Cl1_1 C1_1 Cl2_1 112.00(15) . . ?

_database_code_depnum_ccdc_archive 'CCDC 990196'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad

_audit_creation_date             2014-01-23T12:43:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C98 H120 Li4 N4 O2 P4'
_chemical_formula_weight         1537.62

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.2691(6)
_cell_length_b                   15.6945(6)
_cell_length_c                   17.5037(7)
_cell_angle_alpha                86.1380(10)
_cell_angle_beta                 89.8310(10)
_cell_angle_gamma                86.2670(10)
_cell_volume                     4176.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008 (Bruker AXS, 2008)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_number            55213
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             14710
_reflns_number_gt                11713
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SMART 5.622 (Bruker AXS, 2001)'
_computing_cell_refinement       'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_data_reduction        'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 V1.08 (Farrugia, 2001)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0455P)²+1.9228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14710
_refine_ls_number_parameters     1024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.047

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.006 '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_
_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 0.23310(3) 0.60908(3) 0.15218(2) 0.01136(10) Uani 1 1 d . . .
P2 P 0.41490(3) 0.65011(3) 0.21085(3) 0.01287(11) Uani 1 1 d . . .
N1 N 0.13903(9) 0.65613(9) 0.17467(8) 0.0123(3) Uani 1 1 d . . .
N2 N 0.43409(9) 0.72098(9) 0.27133(8) 0.0148(3) Uani 1 1 d . . .
C1 C 0.23744(11) 0.49165(11) 0.16941(10) 0.0132(4) Uani 1 1 d . . .
C2 C 0.21841(11) 0.43578(12) 0.11396(10) 0.0157(4) Uani 1 1 d . . .
H2 H 0.2011 0.4582 0.0641 0.019 Uiso 1 1 calc R . .
C3 C 0.22435(12) 0.34781(12) 0.13053(11) 0.0199(4) Uani 1 1 d . . .
H3 H 0.2113 0.3106 0.092 0.024 Uiso 1 1 calc R . .
C4 C 0.24921(13) 0.31406(12) 0.20309(11) 0.0227(4) Uani 1 1 d . . .
H4 H 0.2536 0.2539 0.2144 0.027 Uiso 1 1 calc R . .
C5 C 0.26759(12) 0.36872(12) 0.25899(11) 0.0206(4) Uani 1 1 d . . .
H5 H 0.2843 0.3459 0.3089 0.025 Uiso 1 1 calc R . .
C6 C 0.26171(11) 0.45662(12) 0.24246(10) 0.0162(4) Uani 1 1 d . . .
H6 H 0.2743 0.4935 0.2813 0.019 Uiso 1 1 calc R . .
C7 C 0.25803(11) 0.62243(11) 0.04985(10) 0.0141(4) Uani 1 1 d . . .
C8 C 0.22154(12) 0.69417(12) 0.00674(10) 0.0175(4) Uani 1 1 d . . .
H8 H 0.1779 0.7306 0.029 0.021 Uiso 1 1 calc R . .
C9 C 0.24804(13) 0.71304(13) -0.06807(11) 0.0253(5) Uani 1 1 d . . .
H9 H 0.2228 0.7623 -0.0964 0.03 Uiso 1 1 calc R . .
C10 C 0.31132(14) 0.66006(13) -0.10151(11) 0.0279(5) Uani 1 1 d . . .
H10 H 0.3294 0.6727 -0.1528 0.033 Uiso 1 1 calc R . .
C11 C 0.34788(13) 0.58877(13) -0.05965(11) 0.0243(4) Uani 1 1 d . . .
H11 H 0.3909 0.5521 -0.0824 0.029 Uiso 1 1 calc R . .
C12 C 0.32215(12) 0.57048(12) 0.01522(10) 0.0183(4) Uani 1 1 d . . .
H12 H 0.3485 0.5218 0.0435 0.022 Uiso 1 1 calc R . .
C13 C 0.30388(11) 0.65945(11) 0.20561(10) 0.0134(4) Uani 1 1 d . . .
C14 C 0.45797(11) 0.54197(12) 0.24439(10) 0.0159(4) Uani 1 1 d . . .
C15 C 0.46886(12) 0.47529(12) 0.19520(11) 0.0201(4) Uani 1 1 d . . .
H15 H 0.4577 0.4868 0.142 0.024 Uiso 1 1 calc R . .
C16 C 0.49557(13) 0.39304(13) 0.22265(12) 0.0267(5) Uani 1 1 d . . .
H16 H 0.5038 0.349 0.1882 0.032 Uiso 1 1 calc R . .
C17 C 0.51041(13) 0.37462(13) 0.30024(13) 0.0305(5) Uani 1 1 d . . .
H17 H 0.5292 0.3182 0.319 0.037 Uiso 1 1 calc R . .
C18 C 0.49763(13) 0.43901(13) 0.35015(12) 0.0266(5) Uani 1 1 d . . .
H18 H 0.5063 0.4265 0.4036 0.032 Uiso 1 1 calc R . .
C19 C 0.47214(11) 0.52223(13) 0.32235(11) 0.0203(4) Uani 1 1 d . . .
H19 H 0.4643 0.5661 0.3571 0.024 Uiso 1 1 calc R . .
C20 C 0.47379(11) 0.66897(11) 0.11987(10) 0.0152(4) Uani 1 1 d . . .
C21 C 0.55513(12) 0.62897(12) 0.10306(11) 0.0189(4) Uani 1 1 d . . .
H21 H 0.5822 0.5874 0.139 0.023 Uiso 1 1 calc R . .
C22 C 0.59706(13) 0.64915(13) 0.03431(11) 0.0236(4) Uani 1 1 d . . .
H22 H 0.6524 0.6214 0.0235 0.028 Uiso 1 1 calc R . .
C23 C 0.55852(13) 0.70946(13) -0.01829(12) 0.0270(5) Uani 1 1 d . . .
H23 H 0.587 0.7228 -0.0655 0.032 Uiso 1 1 calc R . .
C24 C 0.47815(13) 0.75059(13) -0.00219(11) 0.0251(5) Uani 1 1 d . . .
H24 H 0.4519 0.7926 -0.0381 0.03 Uiso 1 1 calc R . .
C25 C 0.43617(12) 0.73034(12) 0.06633(10) 0.0187(4) Uani 1 1 d . . .
H25 H 0.381 0.7586 0.077 0.022 Uiso 1 1 calc R . .
C26 C 0.04963(11) 0.63418(11) 0.15448(10) 0.0131(4) Uani 1 1 d . . .
C27 C 0.01723(11) 0.56497(13) 0.21233(10) 0.0192(4) Uani 1 1 d . . .
H27A H 0.0224 0.5838 0.2649 0.023 Uiso 1 1 calc R . .
H27B H 0.0545 0.5113 0.2089 0.023 Uiso 1 1 calc R . .
C28 C -0.07914(12) 0.54802(14) 0.19622(11) 0.0252(5) Uani 1 1 d . . .
H28 H -0.0989 0.5031 0.2345 0.03 Uiso 1 1 calc R . .
C29 C -0.08706(13) 0.51742(13) 0.11540(11) 0.0248(5) Uani 1 1 d . . .
H29A H -0.1488 0.506 0.105 0.03 Uiso 1 1 calc R . .
H29B H -0.0503 0.4637 0.111 0.03 Uiso 1 1 calc R . .
C30 C -0.05684(12) 0.58668(12) 0.05710(11) 0.0189(4) Uani 1 1 d . . .
H30 H -0.0617 0.5669 0.0042 0.023 Uiso 1 1 calc R . .
C31 C 0.03928(11) 0.60389(12) 0.07336(10) 0.0154(4) Uani 1 1 d . . .
H31A H 0.077 0.5509 0.0681 0.018 Uiso 1 1 calc R . .
H31B H 0.0588 0.6482 0.0353 0.018 Uiso 1 1 calc R . .
C32 C -0.11502(12) 0.66918(13) 0.06363(11) 0.0217(4) Uani 1 1 d . . .
H32A H -0.1769 0.6585 0.0531 0.026 Uiso 1 1 calc R . .
H32B H -0.0965 0.7139 0.0255 0.026 Uiso 1 1 calc R . .
C33 C -0.10695(12) 0.69973(13) 0.14451(11) 0.0231(4) Uani 1 1 d . . .
H33 H -0.1444 0.7539 0.1489 0.028 Uiso 1 1 calc R . .
C34 C -0.13645(12) 0.63094(15) 0.20294(11) 0.0284(5) Uani 1 1 d . . .
H34A H -0.1987 0.6205 0.1937 0.034 Uiso 1 1 calc R . .
H34B H -0.1315 0.6506 0.2553 0.034 Uiso 1 1 calc R . .
C35 C -0.01055(11) 0.71585(12) 0.15943(11) 0.0176(4) Uani 1 1 d . . .
H35A H 0.0085 0.7604 0.1213 0.021 Uiso 1 1 calc R . .
H35B H -0.0052 0.7375 0.2109 0.021 Uiso 1 1 calc R . .
C36 C 0.51857(11) 0.75746(11) 0.28679(10) 0.0137(4) Uani 1 1 d . . .
C37 C 0.50933(11) 0.79675(12) 0.36456(10) 0.0161(4) Uani 1 1 d . . .
H37A H 0.5009 0.7508 0.405 0.019 Uiso 1 1 calc R . .
H37B H 0.4567 0.8371 0.3637 0.019 Uiso 1 1 calc R . .
C38 C 0.59027(11) 0.84438(12) 0.38405(10) 0.0177(4) Uani 1 1 d . . .
H38 H 0.5815 0.8703 0.4344 0.021 Uiso 1 1 calc R . .
C39 C 0.67019(12) 0.78006(13) 0.38842(11) 0.0227(4) Uani 1 1 d . . .
H39A H 0.7233 0.8094 0.4007 0.027 Uiso 1 1 calc R . .
H39B H 0.6616 0.7349 0.4295 0.027 Uiso 1 1 calc R . .
C40 C 0.68228(11) 0.73986(12) 0.31167(12) 0.0216(4) Uani 1 1 d . . .
H40 H 0.7342 0.6975 0.3149 0.026 Uiso 1 1 calc R . .
C41 C 0.59951(11) 0.69378(12) 0.29244(11) 0.0192(4) Uani 1 1 d . . .
H41A H 0.6082 0.6669 0.2432 0.023 Uiso 1 1 calc R . .
H41B H 0.5899 0.648 0.3328 0.023 Uiso 1 1 calc R . .
C42 C 0.53602(12) 0.82973(12) 0.22535(10) 0.0171(4) Uani 1 1 d . . .
H42A H 0.5434 0.8053 0.1748 0.021 Uiso 1 1 calc R . .
H42B H 0.4848 0.8719 0.2221 0.021 Uiso 1 1 calc R . .
C43 C 0.61846(12) 0.87504(12) 0.24421(11) 0.0188(4) Uani 1 1 d . . .
H43 H 0.6285 0.921 0.2033 0.023 Uiso 1 1 calc R . .
C44 C 0.60540(12) 0.91463(12) 0.32106(11) 0.0188(4) Uani 1 1 d . . .
H44A H 0.5542 0.9568 0.318 0.023 Uiso 1 1 calc R . .
H44B H 0.6579 0.9449 0.3335 0.023 Uiso 1 1 calc R . .
C45 C 0.69764(12) 0.80948(13) 0.24859(12) 0.0230(4) Uani 1 1 d . . .
H45A H 0.7056 0.7835 0.1988 0.028 Uiso 1 1 calc R . .
H45B H 0.7515 0.8383 0.2598 0.028 Uiso 1 1 calc R . .
Li1 Li 0.1828(2) 0.7737(2) 0.18262(18) 0.0223(7) Uani 1 1 d . . .
Li2 Li 0.1848(2) 0.6682(2) 0.28739(17) 0.0187(7) Uani 1 1 d . . .
Li3 Li 0.3232(2) 0.8009(2) 0.22904(18) 0.0224(7) Uani 1 1 d . . .
Li4 Li 0.3254(2) 0.6969(2) 0.33318(18) 0.0223(7) Uani 1 1 d . . .
P1_1 P 0.18762(3) 0.90893(3) 0.26875(3) 0.01209(10) Uani 1 1 d . . .
P2_1 P 0.18851(3) 0.77220(3) 0.40399(2) 0.01142(10) Uani 1 1 d . . .
N1_1 N 0.22323(10) 0.89370(9) 0.18262(8) 0.0150(3) Uani 1 1 d . . .
N2_1 N 0.22008(9) 0.67140(9) 0.40130(8) 0.0131(3) Uani 1 1 d . . .
C1_1 C 0.24019(11) 0.99713(11) 0.31152(10) 0.0134(4) Uani 1 1 d . . .
C2_1 C 0.32517(12) 0.97885(12) 0.34007(10) 0.0187(4) Uani 1 1 d . . .
H2_1 H 0.3525 0.9232 0.3361 0.022 Uiso 1 1 calc R . .
C3_1 C 0.37042(12) 1.03990(13) 0.37393(11) 0.0237(4) Uani 1 1 d . . .
H3_1 H 0.4284 1.0262 0.3924 0.028 Uiso 1 1 calc R . .
C4_1 C 0.33114(13) 1.12100(13) 0.38080(11) 0.0241(5) Uani 1 1 d . . .
H4_1 H 0.3616 1.1628 0.4049 0.029 Uiso 1 1 calc R . .
C5_1 C 0.24727(12) 1.14101(12) 0.35237(10) 0.0204(4) Uani 1 1 d . . .
H5_1 H 0.2204 1.1968 0.3566 0.025 Uiso 1 1 calc R . .
C6_1 C 0.20216(12) 1.08000(11) 0.31765(10) 0.0162(4) Uani 1 1 d . . .
H6_1 H 0.1449 1.0946 0.2978 0.019 Uiso 1 1 calc R . .
C7_1 C 0.07051(11) 0.94378(11) 0.27336(10) 0.0145(4) Uani 1 1 d . . .
C8_1 C 0.03282(12) 0.97615(11) 0.33922(10) 0.0172(4) Uani 1 1 d . . .
H8_1 H 0.0697 0.9877 0.3804 0.021 Uiso 1 1 calc R . .
C9_1 C -0.05727(12) 0.99175(12) 0.34560(12) 0.0231(4) Uani 1 1 d . . .
H9_1 H -0.0816 1.0144 0.3906 0.028 Uiso 1 1 calc R . .
C10_1 C -0.11170(13) 0.97425(13) 0.28634(12) 0.0271(5) Uani 1 1 d . . .
H10_1 H -0.1735 0.9845 0.2907 0.033 Uiso 1 1 calc R . .
C11_1 C -0.07589(13) 0.94171(13) 0.22077(12) 0.0282(5) Uani 1 1 d . . .
H11_1 H -0.1131 0.9294 0.1801 0.034 Uiso 1 1 calc R . .
C12_1 C 0.01431(12) 0.92703(12) 0.21442(11) 0.0209(4) Uani 1 1 d . . .
H12_1 H 0.0382 0.9051 0.169 0.025 Uiso 1 1 calc R . .
C13_1 C 0.20796(11) 0.81021(11) 0.31308(10) 0.0136(4) Uani 1 1 d . . .
C14_1 C 0.07475(11) 0.78832(11) 0.43727(10) 0.0128(4) Uani 1 1 d . . .
C15_1 C 0.00896(11) 0.76731(12) 0.38757(10) 0.0164(4) Uani 1 1 d . . .
H15_1 H 0.0247 0.7469 0.3392 0.02 Uiso 1 1 calc R . .
C16_1 C -0.07873(12) 0.77587(12) 0.40801(11) 0.0209(4) Uani 1 1 d . . .
H16_1 H -0.1225 0.7606 0.374 0.025 Uiso 1 1 calc R . .
C17_1 C -0.10272(12) 0.80668(12) 0.47790(11) 0.0210(4) Uani 1 1 d . . .
H17_1 H -0.1629 0.8134 0.4915 0.025 Uiso 1 1 calc R . .
C18_1 C -0.03859(12) 0.82758(12) 0.52790(11) 0.0201(4) Uani 1 1 d . . .
H18_1 H -0.0547 0.8487 0.5759 0.024 Uiso 1 1 calc R . .
C19_1 C 0.04957(11) 0.81759(11) 0.50775(10) 0.0160(4) Uani 1 1 d . . .
H19_1 H 0.0932 0.831 0.5428 0.019 Uiso 1 1 calc R . .
C20_1 C 0.25258(11) 0.82649(12) 0.47255(10) 0.0150(4) Uani 1 1 d . . .
C21_1 C 0.22935(12) 0.90926(12) 0.49359(10) 0.0180(4) Uani 1 1 d . . .
H21_1 H 0.1744 0.9364 0.4777 0.022 Uiso 1 1 calc R . .
C22_1 C 0.28544(12) 0.95240(13) 0.53745(11) 0.0225(4) Uani 1 1 d . . .
H22_1 H 0.2683 1.0083 0.5519 0.027 Uiso 1 1 calc R . .
C23_1 C 0.36654(13) 0.91397(14) 0.56024(11) 0.0253(5) Uani 1 1 d . . .
H23_1 H 0.4051 0.9436 0.59 0.03 Uiso 1 1 calc R . .
C24_1 C 0.39072(12) 0.83254(14) 0.53942(11) 0.0244(5) Uani 1 1 d . . .
H24_1 H 0.4462 0.806 0.5547 0.029 Uiso 1 1 calc R . .
C25_1 C 0.33447(11) 0.78934(13) 0.49638(10) 0.0183(4) Uani 1 1 d . . .
H25_1 H 0.3519 0.7332 0.4827 0.022 Uiso 1 1 calc R . .
C26_1 C 0.23914(12) 0.95852(11) 0.11963(10) 0.0161(4) Uani 1 1 d . . .
C27_1 C 0.22421(14) 0.91750(12) 0.04383(10) 0.0228(4) Uani 1 1 d . . .
H27A_1 H 0.1623 0.9027 0.0409 0.027 Uiso 1 1 calc R . .
H27B_1 H 0.262 0.8639 0.0425 0.027 Uiso 1 1 calc R . .
C28_1 C 0.24518(15) 0.97823(13) -0.02577(11) 0.0295(5) Uani 1 1 d . . .
H28_1 H 0.2349 0.9497 -0.0741 0.035 Uiso 1 1 calc R . .
C29_1 C 0.18569(16) 1.06003(14) -0.02431(12) 0.0343(5) Uani 1 1 d . . .
H29A_1 H 0.1235 1.0463 -0.0277 0.041 Uiso 1 1 calc R . .
H29B_1 H 0.1987 1.0996 -0.0688 0.041 Uiso 1 1 calc R . .
C30_1 C 0.20087(15) 1.10276(13) 0.04999(12) 0.0305(5) Uani 1 1 d . . .
H30_1 H 0.1618 1.1564 0.051 0.037 Uiso 1 1 calc R . .
C31_1 C 0.17965(13) 1.04143(12) 0.11901(11) 0.0233(4) Uani 1 1 d . . .
H31A_1 H 0.1881 1.0698 0.167 0.028 Uiso 1 1 calc R . .
H31B_1 H 0.1175 1.0275 0.1164 0.028 Uiso 1 1 calc R . .
C32_1 C 0.33517(12) 0.98211(13) 0.12113(11) 0.0223(4) Uani 1 1 d . . .
H32A_1 H 0.3743 0.9294 0.1204 0.027 Uiso 1 1 calc R . .
H32B_1 H 0.3464 1.0095 0.1691 0.027 Uiso 1 1 calc R . .
C33_1 C 0.35622(14) 1.04339(14) 0.05231(11) 0.0301(5) Uani 1 1 d . . .
H33_1 H 0.4188 1.058 0.0551 0.036 Uiso 1 1 calc R . .
C34_1 C 0.34119(15) 0.99974(15) -0.02162(12) 0.0333(5) Uani 1 1 d . . .
H34A_1 H 0.3556 1.0383 -0.0664 0.04 Uiso 1 1 calc R . .
H34B_1 H 0.3799 0.9467 -0.0226 0.04 Uiso 1 1 calc R . .
C35_1 C 0.29622(16) 1.12480(13) 0.05386(12) 0.0350(6) Uani 1 1 d . . .
H35A_1 H 0.3064 1.1533 0.1015 0.042 Uiso 1 1 calc R . .
H35B_1 H 0.3096 1.1648 0.0098 0.042 Uiso 1 1 calc R . .
C36_1 C 0.21066(11) 0.60044(11) 0.46046(10) 0.0141(4) Uani 1 1 d . . .
C37_1 C 0.18659(12) 0.62745(12) 0.54076(10) 0.0188(4) Uani 1 1 d . . .
H37A_1 H 0.1293 0.6609 0.5388 0.023 Uiso 1 1 calc R . .
H37B_1 H 0.2313 0.6646 0.5585 0.023 Uiso 1 1 calc R . .
C38_1 C 0.18115(12) 0.54890(13) 0.59798(11) 0.0214(4) Uani 1 1 d . . .
H38_1 H 0.1654 0.5684 0.6498 0.026 Uiso 1 1 calc R . .
C39_1 C 0.11042(12) 0.49242(13) 0.57120(11) 0.0228(4) Uani 1 1 d . . .
H39A_1 H 0.1064 0.4419 0.6077 0.027 Uiso 1 1 calc R . .
H39B_1 H 0.0527 0.5251 0.5695 0.027 Uiso 1 1 calc R . .
C40_1 C 0.13372(12) 0.46342(12) 0.49183(11) 0.0210(4) Uani 1 1 d . . .
H40_1 H 0.0874 0.427 0.4743 0.025 Uiso 1 1 calc R . .
C41_1 C 0.13958(12) 0.54242(12) 0.43532(11) 0.0174(4) Uani 1 1 d . . .
H41A_1 H 0.082 0.5754 0.4326 0.021 Uiso 1 1 calc R . .
H41B_1 H 0.1537 0.5236 0.3836 0.021 Uiso 1 1 calc R . .
C42_1 C 0.26978(12) 0.49753(13) 0.60215(11) 0.0246(5) Uani 1 1 d . . .
H42A_1 H 0.2667 0.4475 0.6394 0.03 Uiso 1 1 calc R . .
H42B_1 H 0.3156 0.5336 0.6196 0.03 Uiso 1 1 calc R . .
C43_1 C 0.29327(12) 0.46738(13) 0.52272(11) 0.0231(4) Uani 1 1 d . . .
H43_1 H 0.3512 0.4337 0.525 0.028 Uiso 1 1 calc R . .
C44_1 C 0.22222(13) 0.41175(12) 0.49544(12) 0.0242(4) Uani 1 1 d . . .
H44A_1 H 0.2376 0.3924 0.4441 0.029 Uiso 1 1 calc R . .
H44B_1 H 0.2185 0.3605 0.5312 0.029 Uiso 1 1 calc R . .
C45_1 C 0.29840(11) 0.54610(12) 0.46570(11) 0.0180(4) Uani 1 1 d . . .
H45A_1 H 0.3452 0.5817 0.4821 0.022 Uiso 1 1 calc R . .
H45B_1 H 0.3141 0.5269 0.4144 0.022 Uiso 1 1 calc R . .
O1_2 O 0.63903(10) 0.19179(9) 0.24909(8) 0.0347(4) Uani 1 1 d . . .
C1_2 C 0.7667(2) 0.2457(3) 0.29937(18) 0.0842(12) Uani 1 1 d . . .
H1A_2 H 0.7594 0.2969 0.2642 0.126 Uiso 1 1 calc R . .
H1B_2 H 0.8293 0.2324 0.31 0.126 Uiso 1 1 calc R . .
H1C_2 H 0.7358 0.2562 0.3473 0.126 Uiso 1 1 calc R . .
C2_2 C 0.73006(16) 0.17310(18) 0.26428(14) 0.0480(7) Uani 1 1 d . . .
H2A_2 H 0.7613 0.1621 0.2159 0.058 Uiso 1 1 calc R . .
H2B_2 H 0.7382 0.121 0.2993 0.058 Uiso 1 1 calc R . .
C3_2 C 0.6026(2) 0.12719(15) 0.21023(15) 0.0503(7) Uani 1 1 d . . .
H3A_2 H 0.6195 0.0706 0.2363 0.06 Uiso 1 1 calc R . .
H3B_2 H 0.6254 0.1277 0.1572 0.06 Uiso 1 1 calc R . .
C4_2 C 0.5047(2) 0.1416(2) 0.20877(16) 0.0629(9) Uani 1 1 d . . .
H4A_2 H 0.4883 0.1971 0.1819 0.094 Uiso 1 1 calc R . .
H4B_2 H 0.4824 0.141 0.2613 0.094 Uiso 1 1 calc R . .
H4C_2 H 0.4794 0.096 0.1821 0.094 Uiso 1 1 calc R . .
C1_3 C 0.03850(16) 0.34293(17) 0.32600(14) 0.0459(6) Uani 1 1 d . A .
H1A_3 H 0.0978 0.3165 0.3352 0.069 Uiso 1 1 calc R . .
H1B_3 H -0.0019 0.3185 0.3638 0.069 Uiso 1 1 calc R . .
H1C_3 H 0.0388 0.4048 0.3305 0.069 Uiso 1 1 calc R . .
C2_3 C 0.00941(17) 0.32611(17) 0.24767(16) 0.0484(7) Uani 1 1 d . . .
H2A_3 H 0.0477 0.3507 0.2073 0.058 Uiso 0.459(3) 1 calc PR A 1
H2B_3 H -0.0525 0.3464 0.2376 0.058 Uiso 0.459(3) 1 calc PR A 1
H2C_3 H -0.0487 0.3572 0.2399 0.058 Uiso 0.541(3) 1 calc PR A 2
H2D_3 H 0.0502 0.3546 0.2117 0.058 Uiso 0.541(3) 1 calc PR A 2
O1A_3 O 0.0222(3) 0.2259(3) 0.2577(3) 0.0400(8) Uani 0.459(3) 1 d P A 1
C3A_3 C -0.0225(4) 0.1856(4) 0.2016(3) 0.0497(10) Uani 0.459(3) 1 d P A 1
H3A_3 H -0.0863 0.1948 0.2109 0.06 Uiso 0.459(3) 1 calc PR A 1
H3B_3 H -0.0075 0.1232 0.2086 0.06 Uiso 0.459(3) 1 calc PR A 1
C4A_3 C -0.0052(5) 0.2133(5) 0.1212(5) 0.0642(13) Uani 0.459(3) 1 d P A 1
H4A_3 H -0.0319 0.1749 0.0875 0.096 Uiso 0.459(3) 1 calc PR A 1
H4B_3 H 0.0583 0.2117 0.1125 0.096 Uiso 0.459(3) 1 calc PR A 1
H4C_3 H -0.0306 0.2718 0.1103 0.096 Uiso 0.459(3) 1 calc PR A 1
O1B_3 O 0.0019(3) 0.2496(2) 0.2243(2) 0.0400(8) Uani 0.541(3) 1 d P A 2
C3B_3 C -0.0232(4) 0.2465(4) 0.1466(3) 0.0497(10) Uani 0.541(3) 1 d P A 2
H3C_3 H 0.0248 0.2653 0.1126 0.06 Uiso 0.541(3) 1 calc PR A 2
H3D_3 H -0.0759 0.2855 0.1355 0.06 Uiso 0.541(3) 1 calc PR A 2
C4B_3 C -0.0428(4) 0.1557(3) 0.1321(4) 0.0642(13) Uani 0.541(3) 1 d P A 2
H4D_3 H -0.053 0.1515 0.0773 0.096 Uiso 0.541(3) 1 calc PR A 2
H4E_3 H -0.0953 0.1402 0.1608 0.096 Uiso 0.541(3) 1 calc PR A 2
H4F_3 H 0.0071 0.1166 0.1489 0.096 Uiso 0.541(3) 1 calc PR A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.6312(15) . ?
P1 C13 1.6984(17) . ?
P1 C7 1.8311(18) . ?
P1 C1 1.8443(18) . ?
P1 Li2 2.684(3) . ?
P1 Li1 2.734(3) . ?
P2 N2 1.6269(15) . ?
P2 C13 1.6943(17) . ?
P2 C14 1.8386(19) . ?
P2 C20 1.8425(18) . ?
P2 Li4 2.656(3) . ?
P2 Li3 2.707(3) . ?
N1 C26 1.479(2) . ?
N1 Li1 2.016(3) . ?
N1 Li2 2.120(3) . ?
N2 C36 1.478(2) . ?
N2 Li4 2.020(3) . ?
N2 Li3 2.143(4) . ?
C1 C2 1.394(2) . ?
C1 C6 1.399(2) . ?
C2 C3 1.389(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.388(3) . ?
C7 C12 1.396(3) . ?
C7 C8 1.398(3) . ?
C8 C9 1.388(3) . ?
C9 C10 1.388(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.384(3) . ?
C13 Li2 2.314(4) . ?
C13 Li3 2.322(4) . ?
C13 Li4 2.376(4) . ?
C13 Li1 2.504(4) . ?
C14 C19 1.393(3) . ?
C14 C15 1.401(3) . ?
C15 C16 1.383(3) . ?
C16 C17 1.386(3) . ?
C17 C18 1.384(3) . ?
C18 C19 1.394(3) . ?
C20 C21 1.394(3) . ?
C20 C25 1.395(3) . ?
C21 C22 1.389(3) . ?
C22 C23 1.380(3) . ?
C23 C24 1.386(3) . ?
C24 C25 1.386(3) . ?
C26 C35 1.535(2) . ?
C26 C27 1.539(2) . ?
C26 C31 1.539(2) . ?
C27 C28 1.542(2) . ?
C28 C34 1.531(3) . ?
C28 C29 1.532(3) . ?
C29 C30 1.533(3) . ?
C30 C32 1.532(3) . ?
C30 C31 1.540(2) . ?
C32 C33 1.533(3) . ?
C33 C34 1.525(3) . ?
C33 C35 1.536(2) . ?
C36 C37 1.534(2) . ?
C36 C41 1.537(2) . ?
C36 C42 1.545(2) . ?
C37 C38 1.536(2) . ?
C38 C39 1.531(3) . ?
C38 C44 1.534(3) . ?
C39 C40 1.528(3) . ?
C40 C45 1.529(3) . ?
C40 C41 1.545(2) . ?
C42 C43 1.533(2) . ?
C43 C44 1.526(3) . ?
C43 C45 1.534(3) . ?
Li1 N1_1 2.020(3) . ?
Li1 Li3 2.370(4) . ?
Li1 Li2 2.385(4) . ?
Li1 C13_1 2.429(4) . ?
Li1 P1_1 2.690(3) . ?
Li1 Li4 3.523(5) . ?
Li2 N2_1 2.072(3) . ?
Li2 C13_1 2.352(4) . ?
Li2 Li4 2.375(4) . ?
Li2 P2_1 2.701(3) . ?
Li2 Li3 3.181(4) . ?
Li3 N1_1 2.161(4) . ?
Li3 C13_1 2.294(4) . ?
Li3 Li4 2.362(5) . ?
Li3 P1_1 2.709(3) . ?
Li4 N2_1 2.044(3) . ?
Li4 C13_1 2.451(4) . ?
Li4 P2_1 2.677(3) . ?
P1_1 N1_1 1.6287(15) . ?
P1_1 C13_1 1.6958(18) . ?
P1_1 C7_1 1.8388(18) . ?
P1_1 C1_1 1.8462(17) . ?
P2_1 N2_1 1.6272(15) . ?
P2_1 C13_1 1.6937(17) . ?
P2_1 C20_1 1.8374(17) . ?
P2_1 C14_1 1.8378(18) . ?
N1_1 C26_1 1.480(2) . ?
N2_1 C36_1 1.483(2) . ?
C1_1 C2_1 1.397(2) . ?
C1_1 C6_1 1.400(2) . ?
C2_1 C3_1 1.383(3) . ?
C3_1 C4_1 1.384(3) . ?
C4_1 C5_1 1.385(3) . ?
C5_1 C6_1 1.388(3) . ?
C7_1 C12_1 1.393(2) . ?
C7_1 C8_1 1.398(3) . ?
C8_1 C9_1 1.387(3) . ?
C9_1 C10_1 1.384(3) . ?
C10_1 C11_1 1.384(3) . ?
C11_1 C12_1 1.387(3) . ?
C14_1 C19_1 1.390(3) . ?
C14_1 C15_1 1.400(2) . ?
C15_1 C16_1 1.385(3) . ?
C16_1 C17_1 1.385(3) . ?
C17_1 C18_1 1.385(3) . ?
C18_1 C19_1 1.392(3) . ?
C20_1 C21_1 1.397(3) . ?
C20_1 C25_1 1.397(3) . ?
C21_1 C22_1 1.389(3) . ?
C22_1 C23_1 1.389(3) . ?
C23_1 C24_1 1.379(3) . ?
C24_1 C25_1 1.383(3) . ?
C26_1 C32_1 1.536(2) . ?
C26_1 C27_1 1.537(2) . ?
C26_1 C31_1 1.537(3) . ?
C27_1 C28_1 1.541(3) . ?
C28_1 C29_1 1.525(3) . ?
C28_1 C34_1 1.529(3) . ?
C29_1 C30_1 1.528(3) . ?
C30_1 C35_1 1.521(3) . ?
C30_1 C31_1 1.540(3) . ?
C32_1 C33_1 1.537(3) . ?
C33_1 C35_1 1.525(3) . ?
C33_1 C34_1 1.529(3) . ?
C36_1 C37_1 1.532(3) . ?
C36_1 C45_1 1.540(2) . ?
C36_1 C41_1 1.545(2) . ?
C37_1 C38_1 1.542(2) . ?
C38_1 C42_1 1.529(3) . ?
C38_1 C39_1 1.535(3) . ?
C39_1 C40_1 1.525(3) . ?
C40_1 C44_1 1.529(3) . ?
C40_1 C41_1 1.540(2) . ?
C42_1 C43_1 1.533(3) . ?
C43_1 C44_1 1.533(3) . ?
C43_1 C45_1 1.541(2) . ?
O1_2 C3_2 1.403(3) . ?
O1_2 C2_2 1.424(3) . ?
C1_2 C2_2 1.473(4) . ?
C3_2 C4_2 1.497(4) . ?
C1_3 C2_3 1.488(4) . ?
C2_3 O1B_3 1.306(5) . ?
C2_3 O1A_3 1.571(5) . ?
O1A_3 C3A_3 1.406(8) . ?
C3A_3 C4A_3 1.472(10) . ?
O1B_3 C3B_3 1.420(7) . ?
C3B_3 C4B_3 1.514(8) . ?

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
N1 P1 C13 101.61(8) . . ?
N1 P1 C7 113.14(8) . . ?
C13 P1 C7 111.71(8) . . ?
N1 P1 C1 113.45(7) . . ?
C13 P1 C1 115.10(8) . . ?
C7 P1 C1 102.30(8) . . ?
N1 P1 Li2 52.17(8) . . ?
C13 P1 Li2 58.71(9) . . ?
C7 P1 Li2 153.15(9) . . ?
C1 P1 Li2 104.37(9) . . ?
N1 P1 Li1 47.12(8) . . ?
C13 P1 Li1 63.89(9) . . ?
C7 P1 Li1 100.95(9) . . ?
C1 P1 Li1 154.82(9) . . ?
Li2 P1 Li1 52.24(9) . . ?
N2 P2 C13 101.56(8) . . ?
N2 P2 C14 112.25(8) . . ?
C13 P2 C14 112.87(8) . . ?
N2 P2 C20 111.92(8) . . ?
C13 P2 C20 116.01(8) . . ?
C14 P2 C20 102.63(8) . . ?
N2 P2 Li4 49.45(8) . . ?
C13 P2 Li4 61.62(9) . . ?
C14 P2 Li4 100.85(9) . . ?
C20 P2 Li4 154.80(9) . . ?
N2 P2 Li3 52.33(8) . . ?
C13 P2 Li3 58.39(9) . . ?
C14 P2 Li3 153.09(9) . . ?
C20 P2 Li3 103.85(9) . . ?
Li4 P2 Li3 52.25(10) . . ?
C26 N1 P1 128.66(12) . . ?
C26 N1 Li1 127.70(15) . . ?
P1 N1 Li1 96.53(12) . . ?
C26 N1 Li2 125.22(13) . . ?
P1 N1 Li2 90.40(10) . . ?
Li1 N1 Li2 70.39(13) . . ?
C36 N2 P2 127.72(12) . . ?
C36 N2 Li4 135.21(14) . . ?
P2 N2 Li4 92.83(11) . . ?
C36 N2 Li3 121.06(14) . . ?
P2 N2 Li3 90.73(11) . . ?
Li4 N2 Li3 69.05(13) . . ?
C2 C1 C6 118.12(16) . . ?
C2 C1 P1 123.98(14) . . ?
C6 C1 P1 117.90(13) . . ?
C3 C2 C1 120.96(17) . . ?
C4 C3 C2 120.20(17) . . ?
C5 C4 C3 119.54(17) . . ?
C4 C5 C6 120.29(17) . . ?
C5 C6 C1 120.89(17) . . ?
C12 C7 C8 117.80(16) . . ?
C12 C7 P1 122.26(14) . . ?
C8 C7 P1 119.27(14) . . ?
C9 C8 C7 121.09(18) . . ?
C10 C9 C8 120.08(19) . . ?
C11 C10 C9 119.50(18) . . ?
C10 C11 C12 120.42(19) . . ?
C11 C12 C7 121.10(18) . . ?
P2 C13 P1 130.78(11) . . ?
P2 C13 Li2 138.71(12) . . ?
P1 C13 Li2 82.44(10) . . ?
P2 C13 Li3 83.19(10) . . ?
P1 C13 Li3 135.09(12) . . ?
Li2 C13 Li3 86.67(13) . . ?
P2 C13 Li4 79.53(10) . . ?
P1 C13 Li4 140.88(12) . . ?
Li2 C13 Li4 60.84(11) . . ?
Li3 C13 Li4 60.35(12) . . ?
P2 C13 Li1 139.09(12) . . ?
P1 C13 Li1 78.60(10) . . ?
Li2 C13 Li1 59.20(11) . . ?
Li3 C13 Li1 58.67(11) . . ?
Li4 C13 Li1 92.36(12) . . ?
C19 C14 C15 117.83(17) . . ?
C19 C14 P2 119.64(15) . . ?
C15 C14 P2 122.20(14) . . ?
C16 C15 C14 121.19(19) . . ?
C15 C16 C17 120.3(2) . . ?
C18 C17 C16 119.49(19) . . ?
C17 C18 C19 120.2(2) . . ?
C14 C19 C18 120.93(19) . . ?
C21 C20 C25 118.34(17) . . ?
C21 C20 P2 124.13(14) . . ?
C25 C20 P2 117.45(14) . . ?
C22 C21 C20 120.73(18) . . ?
C23 C22 C21 120.15(19) . . ?
C22 C23 C24 119.93(18) . . ?
C25 C24 C23 119.95(19) . . ?
C24 C25 C20 120.89(18) . . ?
N1 C26 C35 106.83(13) . . ?
N1 C26 C27 110.52(13) . . ?
C35 C26 C27 108.47(15) . . ?
N1 C26 C31 115.42(14) . . ?
C35 C26 C31 107.07(14) . . ?
C27 C26 C31 108.29(14) . . ?
C26 C27 C28 110.78(15) . . ?
C34 C28 C29 109.75(16) . . ?
C34 C28 C27 109.09(16) . . ?
C29 C28 C27 109.62(16) . . ?
C28 C29 C30 109.16(16) . . ?
C32 C30 C29 109.38(16) . . ?
C32 C30 C31 109.47(15) . . ?
C29 C30 C31 109.57(15) . . ?
C26 C31 C30 111.11(14) . . ?
C30 C32 C33 109.38(15) . . ?
C34 C33 C32 109.51(16) . . ?
C34 C33 C35 109.38(15) . . ?
C32 C33 C35 108.80(15) . . ?
C33 C34 C28 109.74(16) . . ?
C26 C35 C33 111.78(15) . . ?
N2 C36 C37 106.79(14) . . ?
N2 C36 C41 116.06(14) . . ?
C37 C36 C41 106.76(14) . . ?
N2 C36 C42 110.05(13) . . ?
C37 C36 C42 108.21(14) . . ?
C41 C36 C42 108.68(14) . . ?
C36 C37 C38 111.96(14) . . ?
C39 C38 C44 109.05(15) . . ?
C39 C38 C37 108.34(15) . . ?
C44 C38 C37 109.84(14) . . ?
C40 C39 C38 109.49(15) . . ?
C39 C40 C45 109.69(16) . . ?
C39 C40 C41 109.89(15) . . ?
C45 C40 C41 109.35(15) . . ?
C36 C41 C40 110.51(15) . . ?
C43 C42 C36 111.35(14) . . ?
C44 C43 C42 108.94(15) . . ?
C44 C43 C45 109.98(15) . . ?
C42 C43 C45 109.10(15) . . ?
C43 C44 C38 109.82(15) . . ?
C40 C45 C43 109.34(15) . . ?
N1 Li1 N1_1 175.75(19) . . ?
N1 Li1 Li3 124.63(18) . . ?
N1_1 Li1 Li3 58.35(12) . . ?
N1 Li1 Li2 56.83(11) . . ?
N1_1 Li1 Li2 127.39(17) . . ?
Li3 Li1 Li2 83.97(15) . . ?
N1 Li1 C13_1 114.06(15) . . ?
N1_1 Li1 C13_1 69.97(11) . . ?
Li3 Li1 C13_1 57.09(11) . . ?
Li2 Li1 C13_1 58.48(11) . . ?
N1 Li1 C13 68.64(11) . . ?
N1_1 Li1 C13 113.64(15) . . ?
Li3 Li1 C13 56.81(12) . . ?
Li2 Li1 C13 56.41(11) . . ?
C13_1 Li1 C13 86.43(12) . . ?
N1 Li1 P1_1 145.82(16) . . ?
N1_1 Li1 P1_1 37.14(7) . . ?
Li3 Li1 P1_1 64.38(11) . . ?
Li2 Li1 P1_1 95.87(13) . . ?
C13_1 Li1 P1_1 38.27(6) . . ?
C13 Li1 P1_1 115.80(13) . . ?
N1 Li1 P1 36.35(7) . . ?
N1_1 Li1 P1 144.04(16) . . ?
Li3 Li1 P1 93.40(14) . . ?
Li2 Li1 P1 62.80(11) . . ?
C13_1 Li1 P1 115.42(13) . . ?
C13 Li1 P1 37.51(6) . . ?
P1_1 Li1 P1 151.64(13) . . ?
N1 Li1 Li4 91.04(12) . . ?
N1_1 Li1 Li4 92.96(13) . . ?
Li3 Li1 Li4 41.80(10) . . ?
Li2 Li1 Li4 42.16(10) . . ?
C13_1 Li1 Li4 44.05(9) . . ?
C13 Li1 Li4 42.38(8) . . ?
P1_1 Li1 Li4 76.97(9) . . ?
P1 Li1 Li4 74.68(9) . . ?
N2_1 Li2 N1 174.16(17) . . ?
N2_1 Li2 C13 113.30(14) . . ?
N1 Li2 C13 71.05(11) . . ?
N2_1 Li2 C13_1 71.06(11) . . ?
N1 Li2 C13_1 113.24(14) . . ?
C13 Li2 C13_1 92.79(12) . . ?
N2_1 Li2 Li4 54.22(11) . . ?
N1 Li2 Li4 130.93(16) . . ?
C13 Li2 Li4 60.88(11) . . ?
C13_1 Li2 Li4 62.46(12) . . ?
N2_1 Li2 Li1 132.19(17) . . ?
N1 Li2 Li1 52.78(11) . . ?
C13 Li2 Li1 64.39(12) . . ?
C13_1 Li2 Li1 61.69(11) . . ?
Li4 Li2 Li1 95.45(15) . . ?
N2_1 Li2 P1 144.57(15) . . ?
N1 Li2 P1 37.43(6) . . ?
C13 Li2 P1 38.85(6) . . ?
C13_1 Li2 P1 120.15(13) . . ?
Li4 Li2 P1 98.79(13) . . ?
Li1 Li2 P1 64.96(11) . . ?
N2_1 Li2 P2_1 36.99(7) . . ?
N1 Li2 P2_1 145.15(15) . . ?
C13 Li2 P2_1 118.86(12) . . ?
C13_1 Li2 P2_1 38.39(6) . . ?
Li4 Li2 P2_1 63.27(11) . . ?
Li1 Li2 P2_1 99.05(13) . . ?
P1 Li2 P2_1 155.81(12) . . ?
N2_1 Li2 Li3 93.71(12) . . ?
N1 Li2 Li3 92.13(12) . . ?
C13 Li2 Li3 46.77(9) . . ?
C13_1 Li2 Li3 46.03(9) . . ?
Li4 Li2 Li3 47.64(11) . . ?
Li1 Li2 Li3 47.81(11) . . ?
P1 Li2 Li3 78.30(10) . . ?
P2_1 Li2 Li3 77.55(9) . . ?
N2 Li3 N1_1 172.65(18) . . ?
N2 Li3 C13_1 114.36(15) . . ?
N1_1 Li3 C13_1 70.47(11) . . ?
N2 Li3 C13 70.26(11) . . ?
N1_1 Li3 C13 115.67(15) . . ?
C13_1 Li3 C13 94.10(13) . . ?
N2 Li3 Li4 53.02(11) . . ?
N1_1 Li3 Li4 133.06(17) . . ?
C13_1 Li3 Li4 63.52(12) . . ?
C13 Li3 Li4 60.97(12) . . ?
N2 Li3 Li1 134.05(17) . . ?
N1_1 Li3 Li1 52.70(11) . . ?
C13_1 Li3 Li1 62.76(12) . . ?
C13 Li3 Li1 64.52(12) . . ?
Li4 Li3 Li1 96.22(15) . . ?
N2 Li3 P2 36.94(7) . . ?
N1_1 Li3 P2 146.19(15) . . ?
C13_1 Li3 P2 121.29(14) . . ?
C13 Li3 P2 38.42(7) . . ?
Li4 Li3 P2 62.76(11) . . ?
Li1 Li3 P2 101.75(14) . . ?
N2 Li3 P1_1 144.67(15) . . ?
N1_1 Li3 P1_1 36.96(7) . . ?
C13_1 Li3 P1_1 38.51(7) . . ?
C13 Li3 P1_1 121.87(13) . . ?
Li4 Li3 P1_1 101.05(14) . . ?
Li1 Li3 P1_1 63.55(11) . . ?
P2 Li3 P1_1 158.05(13) . . ?
N2 Li3 Li2 93.85(13) . . ?
N1_1 Li3 Li2 93.47(12) . . ?
C13_1 Li3 Li2 47.56(9) . . ?
C13 Li3 Li2 46.56(9) . . ?
Li4 Li3 Li2 48.00(11) . . ?
Li1 Li3 Li2 48.23(11) . . ?
P2 Li3 Li2 78.84(10) . . ?
P1_1 Li3 Li2 79.23(10) . . ?
N2 Li4 N2_1 176.65(18) . . ?
N2 Li4 Li3 57.92(12) . . ?
N2_1 Li4 Li3 124.76(17) . . ?
N2 Li4 Li2 127.95(17) . . ?
N2_1 Li4 Li2 55.29(11) . . ?
Li3 Li4 Li2 84.36(15) . . ?
N2 Li4 C13 71.12(11) . . ?
N2_1 Li4 C13 111.81(14) . . ?
Li3 Li4 C13 58.68(12) . . ?
Li2 Li4 C13 58.28(11) . . ?
N2 Li4 C13_1 112.68(15) . . ?
N2_1 Li4 C13_1 69.40(11) . . ?
Li3 Li4 C13_1 56.89(12) . . ?
Li2 Li4 C13_1 58.31(11) . . ?
C13 Li4 C13_1 88.82(12) . . ?
N2 Li4 P2 37.72(7) . . ?
N2_1 Li4 P2 144.17(16) . . ?
Li3 Li4 P2 64.99(11) . . ?
Li2 Li4 P2 96.45(13) . . ?
C13 Li4 P2 38.85(6) . . ?
C13_1 Li4 P2 117.32(13) . . ?
N2 Li4 P2_1 143.17(16) . . ?
N2_1 Li4 P2_1 37.38(7) . . ?
Li3 Li4 P2_1 94.37(14) . . ?
Li2 Li4 P2_1 64.31(11) . . ?
C13 Li4 P2_1 117.46(13) . . ?
C13_1 Li4 P2_1 38.25(6) . . ?
P2 Li4 P2_1 153.94(13) . . ?
N2 Li4 Li1 93.14(13) . . ?
N2_1 Li4 Li1 90.13(12) . . ?
Li3 Li4 Li1 41.97(10) . . ?
Li2 Li4 Li1 42.39(10) . . ?
C13 Li4 Li1 45.27(9) . . ?
C13_1 Li4 Li1 43.55(8) . . ?
P2 Li4 Li1 77.95(9) . . ?
P2_1 Li4 Li1 76.00(9) . . ?
N1_1 P1_1 C13_1 101.40(8) . . ?
N1_1 P1_1 C7_1 114.17(8) . . ?
C13_1 P1_1 C7_1 111.30(8) . . ?
N1_1 P1_1 C1_1 112.32(8) . . ?
C13_1 P1_1 C1_1 115.97(8) . . ?
C7_1 P1_1 C1_1 102.23(8) . . ?
N1_1 P1_1 Li1 48.48(8) . . ?
C13_1 P1_1 Li1 62.52(9) . . ?
C7_1 P1_1 Li1 101.25(9) . . ?
C1_1 P1_1 Li1 154.84(9) . . ?
N1_1 P1_1 Li3 52.93(9) . . ?
C13_1 P1_1 Li3 57.39(9) . . ?
C7_1 P1_1 Li3 153.18(9) . . ?
C1_1 P1_1 Li3 104.54(9) . . ?
Li1 P1_1 Li3 52.07(10) . . ?
N2_1 P2_1 C13_1 101.98(8) . . ?
N2_1 P2_1 C20_1 112.33(8) . . ?
C13_1 P2_1 C20_1 110.76(8) . . ?
N2_1 P2_1 C14_1 112.40(8) . . ?
C13_1 P2_1 C14_1 115.69(8) . . ?
C20_1 P2_1 C14_1 103.98(8) . . ?
N2_1 P2_1 Li4 49.70(9) . . ?
C13_1 P2_1 Li4 63.65(9) . . ?
C20_1 P2_1 Li4 96.67(9) . . ?
C14_1 P2_1 Li4 157.42(9) . . ?
N2_1 P2_1 Li2 49.99(8) . . ?
C13_1 P2_1 Li2 59.60(9) . . ?
C20_1 P2_1 Li2 149.08(9) . . ?
C14_1 P2_1 Li2 106.48(9) . . ?
Li4 P2_1 Li2 52.42(9) . . ?
C26_1 N1_1 P1_1 128.35(12) . . ?
C26_1 N1_1 Li1 131.87(14) . . ?
P1_1 N1_1 Li1 94.38(12) . . ?
C26_1 N1_1 Li3 123.59(14) . . ?
P1_1 N1_1 Li3 90.11(11) . . ?
Li1 N1_1 Li3 68.95(13) . . ?
C36_1 N2_1 P2_1 129.01(12) . . ?
C36_1 N2_1 Li4 129.05(14) . . ?
P2_1 N2_1 Li4 92.92(11) . . ?
C36_1 N2_1 Li2 124.65(14) . . ?
P2_1 N2_1 Li2 93.02(11) . . ?
Li4 N2_1 Li2 70.49(13) . . ?
C2_1 C1_1 C6_1 117.76(16) . . ?
C2_1 C1_1 P1_1 116.64(14) . . ?
C6_1 C1_1 P1_1 125.60(13) . . ?
C3_1 C2_1 C1_1 121.53(18) . . ?
C2_1 C3_1 C4_1 119.90(18) . . ?
C3_1 C4_1 C5_1 119.72(17) . . ?
C4_1 C5_1 C6_1 120.38(18) . . ?
C5_1 C6_1 C1_1 120.69(17) . . ?
C12_1 C7_1 C8_1 117.66(17) . . ?
C12_1 C7_1 P1_1 119.80(14) . . ?
C8_1 C7_1 P1_1 121.92(13) . . ?
C9_1 C8_1 C7_1 121.32(17) . . ?
C10_1 C9_1 C8_1 119.88(19) . . ?
C9_1 C10_1 C11_1 119.81(18) . . ?
C10_1 C11_1 C12_1 120.05(18) . . ?
C11_1 C12_1 C7_1 121.27(19) . . ?
P2_1 C13_1 P1_1 131.10(11) . . ?
P2_1 C13_1 Li3 135.86(12) . . ?
P1_1 C13_1 Li3 84.10(11) . . ?
P2_1 C13_1 Li2 82.01(10) . . ?
P1_1 C13_1 Li2 136.94(12) . . ?
Li3 C13_1 Li2 86.40(13) . . ?
P2_1 C13_1 Li1 139.35(12) . . ?
P1_1 C13_1 Li1 79.21(10) . . ?
Li3 C13_1 Li1 60.15(12) . . ?
Li2 C13_1 Li1 59.83(11) . . ?
P2_1 C13_1 Li4 78.10(10) . . ?
P1_1 C13_1 Li4 141.28(12) . . ?
Li3 C13_1 Li4 59.59(12) . . ?
Li2 C13_1 Li4 59.23(11) . . ?
Li1 C13_1 Li4 92.40(12) . . ?
C19_1 C14_1 C15_1 118.12(16) . . ?
C19_1 C14_1 P2_1 125.31(13) . . ?
C15_1 C14_1 P2_1 116.55(13) . . ?
C16_1 C15_1 C14_1 120.89(17) . . ?
C17_1 C16_1 C15_1 120.20(17) . . ?
C16_1 C17_1 C18_1 119.75(17) . . ?
C17_1 C18_1 C19_1 119.93(17) . . ?
C14_1 C19_1 C18_1 121.10(16) . . ?
C21_1 C20_1 C25_1 117.61(16) . . ?
C21_1 C20_1 P2_1 122.80(14) . . ?
C25_1 C20_1 P2_1 118.92(14) . . ?
C22_1 C21_1 C20_1 120.98(17) . . ?
C23_1 C22_1 C21_1 120.17(19) . . ?
C24_1 C23_1 C22_1 119.54(17) . . ?
C23_1 C24_1 C25_1 120.23(18) . . ?
C24_1 C25_1 C20_1 121.46(18) . . ?
N1_1 C26_1 C32_1 109.98(14) . . ?
N1_1 C26_1 C27_1 107.50(14) . . ?
C32_1 C26_1 C27_1 107.62(15) . . ?
N1_1 C26_1 C31_1 115.55(15) . . ?
C32_1 C26_1 C31_1 108.42(15) . . ?
C27_1 C26_1 C31_1 107.48(15) . . ?
C26_1 C27_1 C28_1 111.52(15) . . ?
C29_1 C28_1 C34_1 109.72(17) . . ?
C29_1 C28_1 C27_1 109.16(17) . . ?
C34_1 C28_1 C27_1 109.14(17) . . ?
C28_1 C29_1 C30_1 109.38(17) . . ?
C35_1 C30_1 C29_1 109.23(19) . . ?
C35_1 C30_1 C31_1 109.77(17) . . ?
C29_1 C30_1 C31_1 109.66(17) . . ?
C26_1 C31_1 C30_1 110.73(16) . . ?
C26_1 C32_1 C33_1 111.41(15) . . ?
C35_1 C33_1 C34_1 109.74(18) . . ?
C35_1 C33_1 C32_1 109.25(17) . . ?
C34_1 C33_1 C32_1 109.10(17) . . ?
C28_1 C34_1 C33_1 109.25(17) . . ?
C30_1 C35_1 C33_1 109.74(17) . . ?
N2_1 C36_1 C37_1 115.59(15) . . ?
N2_1 C36_1 C45_1 107.88(13) . . ?
C37_1 C36_1 C45_1 108.28(14) . . ?
N2_1 C36_1 C41_1 109.60(13) . . ?
C37_1 C36_1 C41_1 107.62(14) . . ?
C45_1 C36_1 C41_1 107.60(15) . . ?
C36_1 C37_1 C38_1 111.18(16) . . ?
C42_1 C38_1 C39_1 109.51(16) . . ?
C42_1 C38_1 C37_1 109.68(15) . . ?
C39_1 C38_1 C37_1 109.27(15) . . ?
C40_1 C39_1 C38_1 109.55(15) . . ?
C39_1 C40_1 C44_1 109.32(15) . . ?
C39_1 C40_1 C41_1 109.42(16) . . ?
C44_1 C40_1 C41_1 109.53(15) . . ?
C40_1 C41_1 C36_1 111.11(14) . . ?
C38_1 C42_1 C43_1 109.25(15) . . ?
C42_1 C43_1 C44_1 109.95(16) . . ?
C42_1 C43_1 C45_1 109.09(16) . . ?
C44_1 C43_1 C45_1 108.68(15) . . ?
C40_1 C44_1 C43_1 109.63(16) . . ?
C36_1 C45_1 C43_1 111.66(14) . . ?
C3_2 O1_2 C2_2 111.9(2) . . ?
O1_2 C2_2 C1_2 109.8(2) . . ?
O1_2 C3_2 C4_2 109.6(2) . . ?
O1B_3 C2_3 C1_3 123.9(3) . . ?
O1B_3 C2_3 O1A_3 27.5(2) . . ?
C1_3 C2_3 O1A_3 96.7(3) . . ?
C3A_3 O1A_3 C2_3 112.5(4) . . ?
O1A_3 C3A_3 C4A_3 116.7(5) . . ?
C2_3 O1B_3 C3B_3 115.5(4) . . ?
O1B_3 C3B_3 C4B_3 108.9(5) . . ?

_database_code_depnum_ccdc_archive 'CCDC 990197'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad

_audit_creation_date             2014-01-23T12:51:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C110 H140 Li4 N4 O5 P4'
_chemical_formula_weight         1749.9

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9112(5)
_cell_length_b                   15.4801(6)
_cell_length_c                   23.1811(9)
_cell_angle_alpha                90.009(2)
_cell_angle_beta                 92.105(2)
_cell_angle_gamma                90.346(2)
_cell_volume                     4629.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008 (Bruker AXS, 2008)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_number            62666
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             16268
_reflns_number_gt                9794
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SMART 5.622 (Bruker AXS, 2001)'
_computing_cell_refinement       'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_data_reduction        'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 V1.08 (Farrugia, 2001)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1411P)²+1.2543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16268
_refine_ls_number_parameters     1168
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2395
_refine_ls_wR_factor_gt          0.2015
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.006 '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_
_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 0.89796(7) 0.39298(7) 0.19930(5) 0.0224(3) Uani 1 1 d . . .
P2 P 1.11016(7) 0.33687(7) 0.15681(5) 0.0250(3) Uani 1 1 d . . .
N1 N 0.8361(2) 0.3504(2) 0.25242(14) 0.0239(7) Uani 1 1 d . . .
N2 N 1.1830(2) 0.2606(2) 0.18374(14) 0.0252(8) Uani 1 1 d . . .
C1 C 1.0084(3) 0.3336(3) 0.20038(17) 0.0237(9) Uani 1 1 d . . .
C2 C 0.9175(3) 0.5103(3) 0.20726(18) 0.0266(9) Uani 1 1 d . . .
C3 C 0.8517(4) 0.5727(3) 0.1819(2) 0.0390(11) Uani 1 1 d . . .
H3 H 0.7921 0.5549 0.1596 0.047 Uiso 1 1 calc R . .
C4 C 0.8730(4) 0.6601(3) 0.1891(2) 0.0517(14) Uani 1 1 d . . .
H4 H 0.8288 0.7017 0.1711 0.062 Uiso 1 1 calc R . .
C5 C 0.9585(4) 0.6870(3) 0.2226(2) 0.0537(15) Uani 1 1 d . . .
H5 H 0.9732 0.7468 0.2275 0.064 Uiso 1 1 calc R . .
C6 C 1.0218(4) 0.6260(3) 0.2487(2) 0.0425(12) Uani 1 1 d . . .
H6 H 1.0796 0.6441 0.2723 0.051 Uiso 1 1 calc R . .
C7 C 1.0025(3) 0.5392(3) 0.24091(19) 0.0329(10) Uani 1 1 d . . .
H7 H 1.0478 0.4983 0.2588 0.039 Uiso 1 1 calc R . .
C8 C 0.8268(3) 0.3848(2) 0.12935(17) 0.0224(9) Uani 1 1 d . . .
C9 C 0.7519(3) 0.3199(3) 0.11999(17) 0.0251(9) Uani 1 1 d . . .
H9 H 0.7321 0.2849 0.1515 0.03 Uiso 1 1 calc R . .
C10 C 0.7063(3) 0.3058(3) 0.06620(17) 0.0277(9) Uani 1 1 d . . .
H10 H 0.6558 0.2613 0.061 0.033 Uiso 1 1 calc R . .
C11 C 0.7336(3) 0.3560(3) 0.01945(19) 0.0335(10) Uani 1 1 d . . .
H11 H 0.702 0.3463 -0.0177 0.04 Uiso 1 1 calc R . .
C12 C 0.8081(3) 0.4212(3) 0.02779(19) 0.0341(11) Uani 1 1 d . . .
H12 H 0.8271 0.4563 -0.0038 0.041 Uiso 1 1 calc R . .
C13 C 0.8537(3) 0.4348(3) 0.08141(18) 0.0300(10) Uani 1 1 d . . .
H13 H 0.9047 0.4789 0.0863 0.036 Uiso 1 1 calc R . .
C14 C 0.7407(3) 0.3805(3) 0.27944(17) 0.0238(9) Uani 1 1 d . . .
C15 C 0.6845(4) 0.3005(3) 0.3012(3) 0.0531(14) Uani 1 1 d . . .
H15A H 0.7326 0.2661 0.326 0.064 Uiso 1 1 calc R . .
H15B H 0.6616 0.2641 0.2679 0.064 Uiso 1 1 calc R . .
C16 C 0.5880(4) 0.3266(4) 0.3363(4) 0.080(2) Uani 1 1 d . . .
H16 H 0.5531 0.2739 0.3514 0.095 Uiso 1 1 calc R . .
C17 C 0.6212(5) 0.3868(5) 0.3864(3) 0.077(2) Uani 1 1 d . . .
H17A H 0.5597 0.4039 0.4079 0.092 Uiso 1 1 calc R . .
H17B H 0.6698 0.3564 0.4133 0.092 Uiso 1 1 calc R . .
C18 C 0.6714(4) 0.4634(4) 0.3633(2) 0.0624(18) Uani 1 1 d . . .
H18 H 0.6928 0.502 0.3963 0.075 Uiso 1 1 calc R . .
C19 C 0.7689(3) 0.4384(3) 0.3309(2) 0.0413(12) Uani 1 1 d . . .
H19A H 0.8038 0.4914 0.3174 0.05 Uiso 1 1 calc R . .
H19B H 0.8178 0.4078 0.3576 0.05 Uiso 1 1 calc R . .
C20 C 0.6647(3) 0.4311(4) 0.2398(2) 0.0461(13) Uani 1 1 d . . .
H20A H 0.699 0.4842 0.226 0.055 Uiso 1 1 calc R . .
H20B H 0.6445 0.3954 0.2057 0.055 Uiso 1 1 calc R . .
C21 C 0.5678(4) 0.4553(4) 0.2724(2) 0.0564(16) Uani 1 1 d . . .
H21 H 0.5193 0.4879 0.2458 0.068 Uiso 1 1 calc R . .
C22 C 0.5976(4) 0.5120(4) 0.3238(2) 0.0629(17) Uani 1 1 d . . .
H22A H 0.6309 0.5658 0.3105 0.075 Uiso 1 1 calc R . .
H22B H 0.5349 0.5278 0.3447 0.075 Uiso 1 1 calc R . .
C23 C 0.5135(4) 0.3754(5) 0.2934(3) 0.082(2) Uani 1 1 d . . .
H23A H 0.494 0.3375 0.2603 0.098 Uiso 1 1 calc R . .
H23B H 0.4495 0.3916 0.3129 0.098 Uiso 1 1 calc R . .
C24 C 1.1756(3) 0.4427(3) 0.15826(18) 0.0309(10) Uani 1 1 d . . .
C25 C 1.2550(3) 0.4583(3) 0.19956(19) 0.0349(11) Uani 1 1 d . . .
H25 H 1.2811 0.4117 0.2223 0.042 Uiso 1 1 calc R . .
C26 C 1.2966(3) 0.5399(3) 0.2081(2) 0.0424(12) Uani 1 1 d . . .
H26 H 1.3493 0.5491 0.2372 0.051 Uiso 1 1 calc R . .
C27 C 1.2610(3) 0.6089(3) 0.1741(2) 0.0465(13) Uani 1 1 d . . .
H27 H 1.2899 0.6651 0.1793 0.056 Uiso 1 1 calc R . .
C28 C 1.1827(3) 0.5939(3) 0.1323(2) 0.0417(12) Uani 1 1 d . . .
H28 H 1.1586 0.6402 0.1086 0.05 Uiso 1 1 calc R . .
C29 C 1.1399(3) 0.5130(3) 0.12498(19) 0.0344(11) Uani 1 1 d . . .
H29 H 1.0853 0.5045 0.0969 0.041 Uiso 1 1 calc R . .
C30 C 1.0768(3) 0.3191(3) 0.07975(18) 0.0292(10) Uani 1 1 d . . .
C31 C 1.1263(3) 0.3583(3) 0.03384(19) 0.0339(11) Uani 1 1 d . . .
H31 H 1.1814 0.3981 0.0416 0.041 Uiso 1 1 calc R . .
C32 C 1.0963(4) 0.3400(3) -0.0228(2) 0.0412(12) Uani 1 1 d . . .
H32 H 1.1308 0.3671 -0.0535 0.049 Uiso 1 1 calc R . .
C33 C 1.0166(4) 0.2827(3) -0.0347(2) 0.0418(12) Uani 1 1 d . . .
H33 H 0.9951 0.2711 -0.0736 0.05 Uiso 1 1 calc R . .
C34 C 0.9676(3) 0.2416(3) 0.0103(2) 0.0365(11) Uani 1 1 d . . .
H34 H 0.9137 0.2009 0.0022 0.044 Uiso 1 1 calc R . .
C35 C 0.9974(3) 0.2599(3) 0.06657(18) 0.0310(10) Uani 1 1 d . . .
H35 H 0.9633 0.2318 0.097 0.037 Uiso 1 1 calc R . .
C36 C 1.2754(3) 0.2218(3) 0.15705(18) 0.0287(10) Uani 1 1 d . . .
C37 C 1.3399(3) 0.2844(3) 0.1212(2) 0.0428(13) Uani 1 1 d . . .
H37A H 1.3642 0.3333 0.1458 0.051 Uiso 1 1 calc R . .
H37B H 1.2961 0.308 0.089 0.051 Uiso 1 1 calc R . .
C38 C 1.4343(3) 0.2380(4) 0.0966(2) 0.0493(14) Uani 1 1 d . . .
H38 H 1.4741 0.2795 0.0728 0.059 Uiso 1 1 calc R . .
C39 C 1.5041(3) 0.2054(3) 0.1468(2) 0.0403(12) Uani 1 1 d . . .
H39A H 1.5283 0.2546 0.1711 0.048 Uiso 1 1 calc R . .
H39B H 1.5655 0.1763 0.1317 0.048 Uiso 1 1 calc R . .
C40 C 1.4420(3) 0.1416(3) 0.18295(19) 0.0350(11) Uani 1 1 d . . .
H40 H 1.4866 0.12 0.216 0.042 Uiso 1 1 calc R . .
C41 C 1.3468(3) 0.1881(3) 0.20611(18) 0.0291(10) Uani 1 1 d . . .
H41A H 1.3076 0.1476 0.2303 0.035 Uiso 1 1 calc R . .
H41B H 1.3704 0.2372 0.2308 0.035 Uiso 1 1 calc R . .
C42 C 1.2432(3) 0.1455(3) 0.11885(19) 0.0379(11) Uani 1 1 d . . .
H42A H 1.1982 0.1662 0.0863 0.046 Uiso 1 1 calc R . .
H42B H 1.2025 0.1041 0.1415 0.046 Uiso 1 1 calc R . .
C43 C 1.3373(3) 0.0989(4) 0.0949(2) 0.0454(13) Uani 1 1 d . . .
H43 H 1.3133 0.0493 0.0701 0.054 Uiso 1 1 calc R . .
C44 C 1.3983(4) 0.1622(4) 0.0593(2) 0.0596(17) Uani 1 1 d . . .
H44A H 1.3541 0.1832 0.0264 0.072 Uiso 1 1 calc R . .
H44B H 1.459 0.1329 0.0435 0.072 Uiso 1 1 calc R . .
C45 C 1.4061(3) 0.0659(3) 0.1450(2) 0.0447(12) Uani 1 1 d . . .
H45A H 1.3668 0.0241 0.1682 0.054 Uiso 1 1 calc R . .
H45B H 1.4669 0.036 0.13 0.054 Uiso 1 1 calc R . .
Li1 Li 0.9782(5) 0.3294(4) 0.2985(3) 0.0281(15) Uani 1 1 d . . .
Li2 Li 1.1446(5) 0.2877(5) 0.2666(3) 0.0304(16) Uani 1 1 d . . .
Li3 Li 1.0511(5) 0.1901(5) 0.2061(3) 0.0290(15) Uani 1 1 d . . .
Li4 Li 0.8862(5) 0.2290(4) 0.2386(3) 0.0278(15) Uani 1 1 d . . .
P3_2 P 0.96942(7) 0.08694(7) 0.28678(4) 0.0212(2) Uani 1 1 d . . .
P4_2 P 1.08437(7) 0.21801(7) 0.36617(4) 0.0211(2) Uani 1 1 d . . .
N3_2 N 0.9239(2) 0.1047(2) 0.22129(14) 0.0232(7) Uani 1 1 d . . .
N4_2 N 1.1133(2) 0.3168(2) 0.35006(14) 0.0230(7) Uani 1 1 d . . .
C50_2 C 1.0229(3) 0.1844(2) 0.30466(16) 0.0219(9) Uani 1 1 d . . .
C51_2 C 0.8681(3) 0.0536(2) 0.33602(17) 0.0236(9) Uani 1 1 d . . .
C52_2 C 0.7649(3) 0.0758(3) 0.32350(18) 0.0288(10) Uani 1 1 d . . .
H52_2 H 0.7472 0.1024 0.2876 0.035 Uiso 1 1 calc R . .
C53_2 C 0.6882(3) 0.0598(3) 0.3621(2) 0.0388(11) Uani 1 1 d . . .
H53_2 H 0.6185 0.0749 0.3524 0.047 Uiso 1 1 calc R . .
C54_2 C 0.7125(3) 0.0218(3) 0.4152(2) 0.0397(11) Uani 1 1 d . . .
H54_2 H 0.6596 0.0106 0.4417 0.048 Uiso 1 1 calc R . .
C55_2 C 0.8137(3) 0.0005(3) 0.42910(19) 0.0355(11) Uani 1 1 d . . .
H55_2 H 0.8308 -0.0256 0.4653 0.043 Uiso 1 1 calc R . .
C56_2 C 0.8910(3) 0.0170(3) 0.39016(17) 0.0278(9) Uani 1 1 d . . .
H56_2 H 0.9607 0.0032 0.4006 0.033 Uiso 1 1 calc R . .
C57_2 C 1.0609(3) -0.0036(3) 0.29033(17) 0.0248(9) Uani 1 1 d . . .
C58_2 C 1.0380(3) -0.0874(3) 0.30900(17) 0.0306(10) Uani 1 1 d . . .
H58_2 H 0.9701 -0.1009 0.3207 0.037 Uiso 1 1 calc R . .
C59_2 C 1.1142(4) -0.1515(3) 0.31054(19) 0.0391(12) Uani 1 1 d . . .
H59_2 H 1.098 -0.208 0.3235 0.047 Uiso 1 1 calc R . .
C60_2 C 1.2134(4) -0.1323(3) 0.2932(2) 0.0464(13) Uani 1 1 d . . .
H60_2 H 1.2653 -0.1756 0.2943 0.056 Uiso 1 1 calc R . .
C61_2 C 1.2366(4) -0.0500(3) 0.2742(2) 0.0419(12) Uani 1 1 d . . .
H61_2 H 1.3043 -0.0371 0.2619 0.05 Uiso 1 1 calc R . .
C62_2 C 1.1621(3) 0.0134(3) 0.27294(17) 0.0297(10) Uani 1 1 d . . .
H62_2 H 1.1795 0.0698 0.2601 0.036 Uiso 1 1 calc R . .
C63_2 C 0.8805(3) 0.0421(2) 0.17874(17) 0.0230(9) Uani 1 1 d . . .
C64_2 C 0.7953(3) 0.0889(3) 0.14276(18) 0.0292(10) Uani 1 1 d . . .
H64A_2 H 0.7395 0.1067 0.1684 0.035 Uiso 1 1 calc R . .
H64B_2 H 0.8248 0.1416 0.1255 0.035 Uiso 1 1 calc R . .
C65_2 C 0.7491(4) 0.0308(3) 0.0945(2) 0.0381(11) Uani 1 1 d . . .
H65_2 H 0.6945 0.0633 0.072 0.046 Uiso 1 1 calc R . .
C66_2 C 0.8354(4) 0.0050(3) 0.05450(19) 0.0425(12) Uani 1 1 d . . .
H66A_2 H 0.8066 -0.0316 0.0227 0.051 Uiso 1 1 calc R . .
H66B_2 H 0.8664 0.0573 0.0374 0.051 Uiso 1 1 calc R . .
C67_2 C 0.9182(4) -0.0446(3) 0.08926(19) 0.0380(11) Uani 1 1 d . . .
H67_2 H 0.9744 -0.0623 0.0632 0.046 Uiso 1 1 calc R . .
C68_2 C 0.9644(3) 0.0138(3) 0.13741(18) 0.0321(10) Uani 1 1 d . . .
H68A_2 H 0.9962 0.0656 0.12 0.038 Uiso 1 1 calc R . .
H68B_2 H 1.0195 -0.0177 0.1593 0.038 Uiso 1 1 calc R . .
C69_2 C 0.8312(3) -0.0389(3) 0.20382(18) 0.0293(10) Uani 1 1 d . . .
H69A_2 H 0.7757 -0.0218 0.2298 0.035 Uiso 1 1 calc R . .
H69B_2 H 0.8842 -0.071 0.227 0.035 Uiso 1 1 calc R . .
C70_2 C 0.7849(3) -0.0984(3) 0.15561(19) 0.0341(10) Uani 1 1 d . . .
H70_2 H 0.7542 -0.1512 0.1732 0.041 Uiso 1 1 calc R . .
C71_2 C 0.8708(4) -0.1244(3) 0.1156(2) 0.0396(12) Uani 1 1 d . . .
H71A_2 H 0.9249 -0.1568 0.1378 0.048 Uiso 1 1 calc R . .
H74B_2 H 0.842 -0.1625 0.0847 0.048 Uiso 1 1 calc R . .
C72_2 C 0.7009(4) -0.0493(3) 0.1214(2) 0.0375(11) Uani 1 1 d . . .
H72A_2 H 0.6453 -0.0321 0.1473 0.045 Uiso 1 1 calc R . .
H72B_2 H 0.67 -0.0869 0.0907 0.045 Uiso 1 1 calc R . .
C73_2 C 1.0081(3) 0.2089(3) 0.43134(17) 0.0246(9) Uani 1 1 d . . .
C74_2 C 0.9013(3) 0.2243(3) 0.42441(18) 0.0296(10) Uani 1 1 d . . .
H74_2 H 0.8727 0.2388 0.3873 0.035 Uiso 1 1 calc R . .
C75_2 C 0.8368(3) 0.2187(3) 0.4709(2) 0.0363(11) Uani 1 1 d . . .
H75_2 H 0.7649 0.2302 0.4655 0.044 Uiso 1 1 calc R . .
C76_2 C 0.8762(4) 0.1966(3) 0.5249(2) 0.0389(11) Uani 1 1 d . . .
H76_2 H 0.8317 0.1919 0.5565 0.047 Uiso 1 1 calc R . .
C77_2 C 0.9817(3) 0.1812(3) 0.53254(18) 0.0336(10) Uani 1 1 d . . .
H77_2 H 1.0097 0.1665 0.5697 0.04 Uiso 1 1 calc R . .
C78_2 C 1.0462(3) 0.1874(3) 0.48614(17) 0.0285(9) Uani 1 1 d . . .
H78_2 H 1.1181 0.1766 0.4921 0.034 Uiso 1 1 calc R . .
C79_2 C 1.1993(3) 0.1523(3) 0.38352(16) 0.0240(9) Uani 1 1 d . . .
C80_2 C 1.2948(3) 0.1768(3) 0.36099(17) 0.0267(9) Uani 1 1 d . . .
H80_2 H 1.3006 0.2308 0.3419 0.032 Uiso 1 1 calc R . .
C81_2 C 1.3806(3) 0.1236(3) 0.36606(19) 0.0338(10) Uani 1 1 d . . .
H81_2 H 1.4442 0.1413 0.3503 0.041 Uiso 1 1 calc R . .
C82_2 C 1.3740(3) 0.0448(3) 0.39391(19) 0.0366(11) Uani 1 1 d . . .
H82_2 H 1.4329 0.0084 0.3975 0.044 Uiso 1 1 calc R . .
C83_2 C 1.2805(3) 0.0195(3) 0.41647(18) 0.0329(10) Uani 1 1 d . . .
H83_2 H 1.2754 -0.0343 0.4359 0.039 Uiso 1 1 calc R . .
C84_2 C 1.1946(3) 0.0721(3) 0.41083(17) 0.0267(9) Uani 1 1 d . . .
H84_2 H 1.1309 0.0533 0.4259 0.032 Uiso 1 1 calc R . .
C85_2 C 1.1548(3) 0.3872(2) 0.38868(17) 0.0236(9) Uani 1 1 d . . .
C86_2 C 1.2202(3) 0.3571(3) 0.44174(18) 0.0286(9) Uani 1 1 d . . .
H86A_2 H 1.2787 0.3216 0.429 0.034 Uiso 1 1 calc R . .
H86B_2 H 1.177 0.3209 0.4667 0.034 Uiso 1 1 calc R . .
C87_2 C 1.2626(3) 0.4357(3) 0.47635(19) 0.0326(10) Uani 1 1 d . . .
H87_2 H 1.3048 0.4152 0.5106 0.039 Uiso 1 1 calc R . .
C88_2 C 1.3306(3) 0.4922(3) 0.4380(2) 0.0343(11) Uani 1 1 d . . .
H88A_2 H 1.3578 0.5424 0.4604 0.041 Uiso 1 1 calc R . .
H88B_2 H 1.3902 0.4582 0.4251 0.041 Uiso 1 1 calc R . .
C89_2 C 1.2663(3) 0.5233(3) 0.3858(2) 0.0352(11) Uani 1 1 d . . .
H89_2 H 1.3105 0.5594 0.3606 0.042 Uiso 1 1 calc R . .
C90_2 C 1.2241(3) 0.4451(3) 0.35199(18) 0.0270(9) Uani 1 1 d . . .
H90A_2 H 1.2828 0.4107 0.3384 0.032 Uiso 1 1 calc R . .
H90B_2 H 1.1834 0.4653 0.3176 0.032 Uiso 1 1 calc R . .
C91_2 C 1.0657(3) 0.4429(3) 0.40948(18) 0.0287(10) Uani 1 1 d . . .
H91A_2 H 1.0206 0.4075 0.4339 0.034 Uiso 1 1 calc R . .
H91B_2 H 1.0235 0.4633 0.3757 0.034 Uiso 1 1 calc R . .
C92_2 C 1.1071(3) 0.5211(3) 0.4442(2) 0.0340(11) Uani 1 1 d . . .
H92_2 H 1.0474 0.5559 0.4575 0.041 Uiso 1 1 calc R . .
C93_2 C 1.1717(3) 0.4901(3) 0.49673(19) 0.0366(11) Uani 1 1 d . . .
H93A_2 H 1.1279 0.455 0.5221 0.044 Uiso 1 1 calc R . .
H93B_2 H 1.1985 0.5405 0.5191 0.044 Uiso 1 1 calc R . .
C94_2 C 1.1743(3) 0.5771(3) 0.4059(2) 0.0390(11) Uani 1 1 d . . .
H94A_2 H 1.2002 0.6282 0.4278 0.047 Uiso 1 1 calc R . .
H94B_2 H 1.1326 0.5976 0.372 0.047 Uiso 1 1 calc R . .
O1_3 O 1.3999(3) -0.1703(3) 0.4532(2) 0.0745(13) Uani 1 1 d . . .
C1_3 C 1.4087(5) -0.2587(4) 0.4412(4) 0.084(2) Uani 1 1 d . A .
H1A_3 H 1.3951 -0.2691 0.3995 0.1 Uiso 1 1 calc R . .
H1B_3 H 1.3569 -0.2917 0.4629 0.1 Uiso 1 1 calc R . .
C2_3 C 1.5139(5) -0.2878(4) 0.4582(3) 0.080(2) Uani 1 1 d . . .
H2A_3 H 1.5502 -0.31 0.4244 0.096 Uiso 1 1 calc R A .
H2B_3 H 1.5115 -0.3337 0.4878 0.096 Uiso 1 1 calc R . .
C3_3 C 1.5672(6) -0.2079(6) 0.4823(3) 0.105(3) Uani 1 1 d . A .
H3A_3 H 1.6091 -0.2213 0.5178 0.126 Uiso 0.80(2) 1 calc PR A 1
H3B_3 H 1.6126 -0.1813 0.4536 0.126 Uiso 0.80(2) 1 calc PR A 1
H3C_3 H 1.5657 -0.2074 0.5249 0.126 Uiso 0.20(2) 1 calc PR A 2
H3D_3 H 1.6403 -0.2057 0.4709 0.126 Uiso 0.20(2) 1 calc PR A 2
C4A_3 C 1.4789(7) -0.1503(5) 0.4951(5) 0.053(3) Uani 0.80(2) 1 d P A 1
H4A_3 H 1.4546 -0.1614 0.5344 0.063 Uiso 0.80(2) 1 calc PR A 1
H4B_3 H 1.4999 -0.0889 0.4922 0.063 Uiso 0.80(2) 1 calc PR A 1
C4B_3 C 1.5100(18) -0.1351(16) 0.4581(18) 0.045(10) Uani 0.20(2) 1 d P A 2
H4C_3 H 1.5355 -0.1188 0.4198 0.054 Uiso 0.20(2) 1 calc PR A 2
H4D_3 H 1.5149 -0.0844 0.484 0.054 Uiso 0.20(2) 1 calc PR A 2
O1_4 O 1.3198(5) -0.1752(4) 0.1607(2) 0.1120(18) Uani 1 1 d . . .
C2_4 C 1.2820(8) -0.1432(6) 0.0640(4) 0.127(4) Uani 1 1 d . . .
H2A_4 H 1.3117 -0.1003 0.0375 0.152 Uiso 0.572(9) 1 calc PR B 5
H2B_4 H 1.2543 -0.1921 0.0405 0.152 Uiso 0.572(9) 1 calc PR B 5
H2C_4 H 1.2515 -0.191 0.0405 0.152 Uiso 0.428(9) 1 calc PR B 6
H2D_4 H 1.2611 -0.0878 0.0458 0.152 Uiso 0.428(9) 1 calc PR B 6
C1A_4 C 1.3686(12) -0.1763(10) 0.1066(6) 0.084(4) Uani 0.572(9) 1 d P B 5
H1AA_4 H 1.3903 -0.2355 0.0965 0.101 Uiso 0.572(9) 1 calc PR B 5
H1AB_4 H 1.4299 -0.1375 0.1071 0.101 Uiso 0.572(9) 1 calc PR B 5
C3A_4 C 1.2026(10) -0.1060(9) 0.0929(5) 0.080(3) Uani 0.572(9) 1 d P B 5
H3A_4 H 1.1369 -0.1077 0.0695 0.096 Uiso 0.572(9) 1 calc PR B 5
H3B_4 H 1.2192 -0.0454 0.1035 0.096 Uiso 0.572(9) 1 calc PR B 5
C4A_4 C 1.1963(15) -0.1654(16) 0.1484(10) 0.117(6) Uani 0.572(9) 1 d P B .
H4A_4 H 1.1618 -0.2215 0.1399 0.14 Uiso 0.572(9) 1 calc PR B 5
H4B_4 H 1.1619 -0.1362 0.1805 0.14 Uiso 0.572(9) 1 calc PR B 5
C1B_4 C 1.237(2) -0.1487(18) 0.1357(10) 0.084(4) Uani 0.428(9) 1 d P B 6
H1B1_4 H 1.2342 -0.0848 0.1375 0.101 Uiso 0.428(9) 1 calc PR B 6
H1B2_4 H 1.2353 -0.166 0.0945 0.101 Uiso 0.428(9) 1 calc PR B 6
C3B_4 C 1.3786(14) -0.1491(12) 0.0666(8) 0.080(3) Uani 0.428(9) 1 d P B 6
H3B1_4 H 1.4095 -0.0925 0.0568 0.096 Uiso 0.428(9) 1 calc PR B 6
H3B2_4 H 1.4006 -0.1918 0.0377 0.096 Uiso 0.428(9) 1 calc PR B 6
C4B_4 C 1.4206(18) -0.1780(17) 0.1294(10) 0.117(6) Uani 0.428(9) 1 d P B 6
H4B1_4 H 1.4503 -0.2368 0.1292 0.14 Uiso 0.428(9) 1 calc PR B 6
H4B2_4 H 1.4724 -0.1367 0.1459 0.14 Uiso 0.428(9) 1 calc PR B 6
O1B_5 O 0.6325(5) 0.6700(5) 0.1159(4) 0.132(2) Uani 1 1 d . . .
C1A_5 C 0.6139(8) 0.6736(9) 0.0595(5) 0.138(4) Uani 1 1 d . . .
H1A_5 H 0.6783 0.6883 0.0397 0.165 Uiso 1 1 calc R . .
H1B_5 H 0.5617 0.7186 0.0502 0.165 Uiso 1 1 calc R . .
C4A_5 C 0.5619(7) 0.6060(6) 0.1380(4) 0.112(3) Uani 1 1 d . . .
H4AA_5 H 0.4933 0.6319 0.144 0.134 Uiso 1 1 calc R . .
H4AB_5 H 0.5893 0.5826 0.1752 0.134 Uiso 1 1 calc R . .
C2B_5 C 0.5745(9) 0.5878(8) 0.0399(4) 0.136(4) Uani 1 1 d . . .
H2BA_5 H 0.6268 0.5581 0.017 0.163 Uiso 1 1 calc R . .
H2BB_5 H 0.5102 0.5942 0.0157 0.163 Uiso 1 1 calc R . .
C3B_5 C 0.5532(8) 0.5369(6) 0.0942(4) 0.113(3) Uani 1 1 d . . .
H3BA_5 H 0.483 0.5106 0.0924 0.135 Uiso 1 1 calc R . .
H3BB_5 H 0.6054 0.4912 0.1015 0.135 Uiso 1 1 calc R . .
O1_6 O 0.9064(5) -0.2418(4) 0.3443(3) 0.120(2) Uani 1 1 d . C .
C1_6 C 0.7997(8) -0.2136(8) 0.3215(5) 0.154(5) Uani 1 1 d . . .
H1A_6 H 0.7792 -0.1598 0.341 0.185 Uiso 0.586(16) 1 calc PR C 3
H1B_6 H 0.8015 -0.202 0.2795 0.185 Uiso 0.586(16) 1 calc PR C 3
H1C_6 H 0.8018 -0.1509 0.313 0.185 Uiso 0.414(16) 1 calc PR C 4
H1D_6 H 0.7829 -0.2443 0.2849 0.185 Uiso 0.414(16) 1 calc PR C 4
C2A_6 C 0.7218(15) -0.2849(14) 0.3328(9) 0.130(5) Uani 0.586(16) 1 d PU C 3
H2A_6 H 0.7199 -0.3303 0.3027 0.156 Uiso 0.586(16) 1 calc PR C 3
H2B_6 H 0.6512 -0.2629 0.3388 0.156 Uiso 0.586(16) 1 calc PR C 3
C2B_6 C 0.720(2) -0.230(2) 0.3608(13) 0.130(5) Uani 0.414(16) 1 d PU C 4
H2C_6 H 0.6539 -0.2478 0.3412 0.156 Uiso 0.414(16) 1 calc PR C 4
H2D_6 H 0.7086 -0.1808 0.387 0.156 Uiso 0.414(16) 1 calc PR C 4
C3_6 C 0.7846(7) -0.3167(8) 0.3957(4) 0.144(4) Uani 1 1 d . . .
H3A_6 H 0.7786 -0.2736 0.4269 0.173 Uiso 0.586(16) 1 calc PR C 3
H3B_6 H 0.7602 -0.3738 0.409 0.173 Uiso 0.586(16) 1 calc PR C 3
H3C_6 H 0.7874 -0.3076 0.438 0.173 Uiso 0.414(16) 1 calc PR C 4
H3D_6 H 0.7473 -0.3716 0.3873 0.173 Uiso 0.414(16) 1 calc PR C 4
C4_6 C 0.8878(8) -0.3201(6) 0.3743(5) 0.131(4) Uani 1 1 d . C .
H4A_6 H 0.9391 -0.3268 0.4068 0.157 Uiso 1 1 calc R . .
H4B_6 H 0.8942 -0.37 0.348 0.157 Uiso 1 1 calc R . .
O1_7 O 1.4765(5) -0.2243(6) 0.3086(3) 0.147(3) Uani 1 1 d . . .
C1_7 C 1.5117(12) -0.1367(6) 0.3105(5) 0.171(6) Uani 1 1 d . . .
H1A_7 H 1.4582 -0.099 0.3266 0.205 Uiso 1 1 calc R . .
H1B_7 H 1.5759 -0.1315 0.335 0.205 Uiso 1 1 calc R . .
C2_7 C 1.5307(7) -0.1131(6) 0.2535(5) 0.116(3) Uani 1 1 d . . .
H2A_7 H 1.5878 -0.0703 0.2519 0.139 Uiso 1 1 calc R . .
H2B_7 H 1.4679 -0.0892 0.2338 0.139 Uiso 1 1 calc R . .
C3_7 C 1.5606(12) -0.1978(10) 0.2276(7) 0.205(6) Uani 1 1 d U . .
H3A_7 H 1.5432 -0.1994 0.1857 0.246 Uiso 1 1 calc R . .
H3B_7 H 1.6356 -0.2088 0.234 0.246 Uiso 1 1 calc R . .
C4_7 C 1.5007(10) -0.2578(7) 0.2577(5) 0.144(4) Uani 1 1 d U . .
H4A_7 H 1.4366 -0.2718 0.2348 0.173 Uiso 1 1 calc R . .
H4B_7 H 1.5402 -0.3118 0.2638 0.173 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.629(3) . ?
P1 C1 1.700(4) . ?
P1 C8 1.838(4) . ?
P1 C2 1.841(4) . ?
P1 Li1 2.676(7) . ?
P1 Li4 2.703(7) . ?
P2 N2 1.625(3) . ?
P2 C1 1.687(4) . ?
P2 C24 1.839(4) . ?
P2 C30 1.842(4) . ?
P2 Li3 2.664(7) . ?
P2 Li2 2.678(7) . ?
N1 C14 1.480(5) . ?
N1 Li4 2.021(7) . ?
N1 Li1 2.115(7) . ?
N2 C36 1.493(5) . ?
N2 Li2 2.045(8) . ?
N2 Li3 2.099(7) . ?
C1 Li3 2.296(8) . ?
C1 Li1 2.322(8) . ?
C1 Li2 2.402(8) . ?
C1 Li4 2.444(8) . ?
C2 C7 1.394(6) . ?
C2 C3 1.406(6) . ?
C3 C4 1.387(7) . ?
C4 C5 1.389(7) . ?
C5 C6 1.377(7) . ?
C6 C7 1.376(6) . ?
C8 C9 1.401(5) . ?
C8 C13 1.407(6) . ?
C9 C10 1.376(6) . ?
C10 C11 1.389(6) . ?
C11 C12 1.399(6) . ?
C12 C13 1.372(6) . ?
C14 C19 1.525(6) . ?
C14 C15 1.526(6) . ?
C14 C20 1.538(6) . ?
C15 C16 1.568(7) . ?
C16 C17 1.535(10) . ?
C16 C23 1.557(9) . ?
C17 C18 1.459(9) . ?
C18 C22 1.502(7) . ?
C18 C19 1.541(7) . ?
C20 C21 1.534(6) . ?
C21 C23 1.508(9) . ?
C21 C22 1.516(8) . ?
C24 C25 1.397(6) . ?
C24 C29 1.404(6) . ?
C25 C26 1.380(6) . ?
C26 C27 1.398(7) . ?
C27 C28 1.392(7) . ?
C28 C29 1.373(6) . ?
C30 C35 1.396(6) . ?
C30 C31 1.398(6) . ?
C31 C32 1.384(6) . ?
C32 C33 1.374(7) . ?
C33 C34 1.393(7) . ?
C34 C35 1.374(6) . ?
C36 C42 1.523(6) . ?
C36 C41 1.532(5) . ?
C36 C37 1.539(6) . ?
C37 C38 1.545(6) . ?
C38 C44 1.518(8) . ?
C38 C39 1.533(6) . ?
C39 C40 1.536(6) . ?
C40 C45 1.524(7) . ?
C40 C41 1.541(5) . ?
C42 C43 1.538(6) . ?
C43 C44 1.515(8) . ?
C43 C45 1.527(6) . ?
Li1 N4_2 2.089(7) . ?
Li1 C50_2 2.324(8) . ?
Li1 Li4 2.368(10) . ?
Li1 Li2 2.390(9) . ?
Li1 P4_2 2.681(7) . ?
Li1 Li3 3.208(10) . ?
Li2 N4_2 2.042(8) . ?
Li2 Li3 2.358(10) . ?
Li2 C50_2 2.424(8) . ?
Li2 P4_2 2.687(7) . ?
Li2 Li4 3.490(9) . ?
Li3 N3_2 2.140(8) . ?
Li3 C50_2 2.328(8) . ?
Li3 Li4 2.366(9) . ?
Li3 P3_2 2.699(7) . ?
Li4 N3_2 2.031(7) . ?
Li4 C50_2 2.398(7) . ?
Li4 P3_2 2.679(7) . ?
P3_2 N3_2 1.632(3) . ?
P3_2 C50_2 1.700(4) . ?
P3_2 C57_2 1.838(4) . ?
P3_2 C51_2 1.839(4) . ?
P4_2 N4_2 1.620(3) . ?
P4_2 C50_2 1.687(4) . ?
P4_2 C79_2 1.837(4) . ?
P4_2 C73_2 1.838(4) . ?
N3_2 C63_2 1.477(5) . ?
N4_2 C85_2 1.494(5) . ?
C51_2 C52_2 1.398(5) . ?
C51_2 C56_2 1.399(6) . ?
C52_2 C53_2 1.381(6) . ?
C53_2 C54_2 1.391(6) . ?
C54_2 C55_2 1.376(6) . ?
C55_2 C56_2 1.393(6) . ?
C57_2 C58_2 1.401(6) . ?
C57_2 C62_2 1.404(6) . ?
C58_2 C59_2 1.401(6) . ?
C59_2 C60_2 1.387(7) . ?
C60_2 C61_2 1.382(7) . ?
C61_2 C62_2 1.379(6) . ?
C63_2 C69_2 1.527(6) . ?
C63_2 C68_2 1.538(6) . ?
C63_2 C64_2 1.541(5) . ?
C64_2 C65_2 1.535(6) . ?
C65_2 C72_2 1.528(6) . ?
C65_2 C66_2 1.531(7) . ?
C66_2 C67_2 1.526(6) . ?
C67_2 C71_2 1.514(7) . ?
C67_2 C68_2 1.538(6) . ?
C69_2 C70_2 1.549(6) . ?
C70_2 C72_2 1.526(6) . ?
C70_2 C71_2 1.527(6) . ?
C73_2 C78_2 1.387(6) . ?
C73_2 C74_2 1.405(6) . ?
C74_2 C75_2 1.389(6) . ?
C75_2 C76_2 1.377(6) . ?
C76_2 C77_2 1.389(6) . ?
C77_2 C78_2 1.387(6) . ?
C79_2 C84_2 1.395(6) . ?
C79_2 C80_2 1.406(5) . ?
C80_2 C81_2 1.386(6) . ?
C81_2 C82_2 1.384(6) . ?
C82_2 C83_2 1.388(6) . ?
C83_2 C84_2 1.382(6) . ?
C85_2 C91_2 1.534(5) . ?
C85_2 C86_2 1.540(5) . ?
C85_2 C90_2 1.541(5) . ?
C86_2 C87_2 1.543(6) . ?
C87_2 C93_2 1.538(6) . ?
C87_2 C88_2 1.540(6) . ?
C88_2 C89_2 1.522(6) . ?
C89_2 C90_2 1.530(6) . ?
C89_2 C94_2 1.540(6) . ?
C91_2 C92_2 1.536(6) . ?
C92_2 C93_2 1.529(6) . ?
C92_2 C94_2 1.530(7) . ?
O1_3 C1_3 1.402(7) . ?
O1_3 C4A_3 1.415(8) . ?
O1_3 C4B_3 1.52(2) . ?
C1_3 C2_3 1.474(9) . ?
C2_3 C3_3 1.508(10) . ?
C3_3 C4B_3 1.45(3) . ?
C3_3 C4A_3 1.490(10) . ?
O1_4 C1B_4 1.27(3) . ?
O1_4 C1A_4 1.424(15) . ?
O1_4 C4B_4 1.51(2) . ?
O1_4 C4A_4 1.62(2) . ?
C2_4 C3B_4 1.251(18) . ?
C2_4 C3A_4 1.373(14) . ?
C2_4 C1A_4 1.555(14) . ?
C2_4 C1B_4 1.78(2) . ?
C3A_4 C4A_4 1.59(2) . ?
C4A_4 C1B_4 0.66(3) . ?
C3B_4 C4B_4 1.60(3) . ?
O1B_5 C1A_5 1.322(11) . ?
O1B_5 C4A_5 1.449(9) . ?
C1A_5 C2B_5 1.483(14) . ?
C4A_5 C3B_5 1.475(12) . ?
C2B_5 C3B_5 1.518(12) . ?
O1_6 C4_6 1.422(9) . ?
O1_6 C1_6 1.524(11) . ?
C1_6 C2B_6 1.42(3) . ?
C1_6 C2A_6 1.519(19) . ?
C2A_6 C3_6 1.71(2) . ?
C2B_6 C3_6 1.76(3) . ?
C3_6 C4_6 1.440(12) . ?
O1_7 C4_7 1.337(11) . ?
O1_7 C1_7 1.427(12) . ?
C1_7 C2_7 1.400(13) . ?
C2_7 C3_7 1.500(15) . ?
C3_7 C4_7 1.407(15) . ?

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
N1 P1 C1 101.76(17) . . ?
N1 P1 C8 113.41(17) . . ?
C1 P1 C8 111.65(18) . . ?
N1 P1 C2 112.92(18) . . ?
C1 P1 C2 115.11(19) . . ?
C8 P1 C2 102.46(18) . . ?
N1 P1 Li1 52.21(18) . . ?
C1 P1 Li1 59.18(19) . . ?
C8 P1 Li1 154.0(2) . . ?
C2 P1 Li1 103.4(2) . . ?
N1 P1 Li4 48.14(18) . . ?
C1 P1 Li4 62.64(19) . . ?
C8 P1 Li4 101.73(19) . . ?
C2 P1 Li4 154.3(2) . . ?
Li1 P1 Li4 52.2(2) . . ?
N2 P2 C1 101.79(17) . . ?
N2 P2 C24 112.48(18) . . ?
C1 P2 C24 112.3(2) . . ?
N2 P2 C30 112.09(18) . . ?
C1 P2 C30 114.66(19) . . ?
C24 P2 C30 103.9(2) . . ?
N2 P2 Li3 52.00(18) . . ?
C1 P2 Li3 58.7(2) . . ?
C24 P2 Li3 152.5(2) . . ?
C30 P2 Li3 103.3(2) . . ?
N2 P2 Li2 49.68(19) . . ?
C1 P2 Li2 61.94(19) . . ?
C24 P2 Li2 100.1(2) . . ?
C30 P2 Li2 154.7(2) . . ?
Li3 P2 Li2 52.4(2) . . ?
C14 N1 P1 129.1(3) . . ?
C14 N1 Li4 129.8(3) . . ?
P1 N1 Li4 95.0(2) . . ?
C14 N1 Li1 123.9(3) . . ?
P1 N1 Li1 90.3(2) . . ?
Li4 N1 Li1 69.8(3) . . ?
C36 N2 P2 126.7(3) . . ?
C36 N2 Li2 134.3(3) . . ?
P2 N2 Li2 93.0(2) . . ?
C36 N2 Li3 124.1(3) . . ?
P2 N2 Li3 90.4(2) . . ?
Li2 N2 Li3 69.3(3) . . ?
P2 C1 P1 130.4(2) . . ?
P2 C1 Li3 82.4(2) . . ?
P1 C1 Li3 136.8(3) . . ?
P2 C1 Li1 138.5(3) . . ?
P1 C1 Li1 81.9(2) . . ?
Li3 C1 Li1 88.0(3) . . ?
P2 C1 Li2 79.8(2) . . ?
P1 C1 Li2 140.1(3) . . ?
Li3 C1 Li2 60.2(3) . . ?
Li1 C1 Li2 60.8(2) . . ?
P2 C1 Li4 139.6(3) . . ?
P1 C1 Li4 79.2(2) . . ?
Li3 C1 Li4 59.8(2) . . ?
Li1 C1 Li4 59.5(2) . . ?
Li2 C1 Li4 92.1(3) . . ?
C7 C2 C3 117.9(4) . . ?
C7 C2 P1 118.0(3) . . ?
C3 C2 P1 124.1(3) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 120.3(4) . . ?
C6 C5 C4 119.3(4) . . ?
C7 C6 C5 120.8(4) . . ?
C6 C7 C2 121.1(4) . . ?
C9 C8 C13 117.3(4) . . ?
C9 C8 P1 120.2(3) . . ?
C13 C8 P1 122.0(3) . . ?
C10 C9 C8 121.4(4) . . ?
C9 C10 C11 120.5(4) . . ?
C10 C11 C12 119.1(4) . . ?
C13 C12 C11 120.2(4) . . ?
C12 C13 C8 121.5(4) . . ?
N1 C14 C19 109.9(3) . . ?
N1 C14 C15 107.2(3) . . ?
C19 C14 C15 108.6(4) . . ?
N1 C14 C20 115.7(3) . . ?
C19 C14 C20 107.1(4) . . ?
C15 C14 C20 108.1(4) . . ?
C14 C15 C16 110.9(4) . . ?
C17 C16 C23 109.6(5) . . ?
C17 C16 C15 110.3(5) . . ?
C23 C16 C15 106.2(5) . . ?
C18 C17 C16 109.2(5) . . ?
C17 C18 C22 110.6(5) . . ?
C17 C18 C19 110.7(5) . . ?
C22 C18 C19 110.1(5) . . ?
C14 C19 C18 110.9(4) . . ?
C21 C20 C14 110.4(4) . . ?
C23 C21 C22 109.1(5) . . ?
C23 C21 C20 110.6(5) . . ?
C22 C21 C20 110.0(4) . . ?
C18 C22 C21 109.0(4) . . ?
C21 C23 C16 108.8(4) . . ?
C25 C24 C29 117.6(4) . . ?
C25 C24 P2 119.2(3) . . ?
C29 C24 P2 122.6(3) . . ?
C26 C25 C24 121.6(4) . . ?
C25 C26 C27 120.0(4) . . ?
C28 C27 C26 118.9(4) . . ?
C29 C28 C27 120.8(4) . . ?
C28 C29 C24 121.0(4) . . ?
C35 C30 C31 117.9(4) . . ?
C35 C30 P2 116.9(3) . . ?
C31 C30 P2 125.2(4) . . ?
C32 C31 C30 120.9(4) . . ?
C33 C32 C31 120.2(4) . . ?
C32 C33 C34 119.8(4) . . ?
C35 C34 C33 120.0(5) . . ?
C34 C35 C30 121.2(4) . . ?
N2 C36 C42 110.6(3) . . ?
N2 C36 C41 107.5(3) . . ?
C42 C36 C41 108.0(4) . . ?
N2 C36 C37 115.2(3) . . ?
C42 C36 C37 108.2(4) . . ?
C41 C36 C37 107.0(3) . . ?
C36 C37 C38 110.8(4) . . ?
C44 C38 C39 109.6(4) . . ?
C44 C38 C37 110.1(4) . . ?
C39 C38 C37 109.0(4) . . ?
C38 C39 C40 108.8(4) . . ?
C45 C40 C39 109.2(4) . . ?
C45 C40 C41 109.4(3) . . ?
C39 C40 C41 109.1(4) . . ?
C36 C41 C40 111.7(3) . . ?
C36 C42 C43 112.0(4) . . ?
C44 C43 C45 109.5(4) . . ?
C44 C43 C42 109.0(4) . . ?
C45 C43 C42 109.2(4) . . ?
C43 C44 C38 109.8(4) . . ?
C40 C45 C43 109.6(4) . . ?
N4_2 Li1 N1 174.4(4) . . ?
N4_2 Li1 C1 113.4(3) . . ?
N1 Li1 C1 71.1(2) . . ?
N4_2 Li1 C50_2 70.7(2) . . ?
N1 Li1 C50_2 113.2(3) . . ?
C1 Li1 C50_2 92.1(3) . . ?
N4_2 Li1 Li4 131.4(4) . . ?
N1 Li1 Li4 53.2(2) . . ?
C1 Li1 Li4 62.8(3) . . ?
C50_2 Li1 Li4 61.4(3) . . ?
N4_2 Li1 Li2 53.7(2) . . ?
N1 Li1 Li2 131.3(4) . . ?
C1 Li1 Li2 61.3(3) . . ?
C50_2 Li1 Li2 61.9(3) . . ?
Li4 Li1 Li2 94.4(3) . . ?
N4_2 Li1 P1 144.8(3) . . ?
N1 Li1 P1 37.50(14) . . ?
C1 Li1 P1 38.97(14) . . ?
C50_2 Li1 P1 119.9(3) . . ?
Li4 Li1 P1 64.5(2) . . ?
Li2 Li1 P1 99.2(3) . . ?
N4_2 Li1 P4_2 37.14(14) . . ?
N1 Li1 P4_2 144.4(3) . . ?
C1 Li1 P4_2 119.3(3) . . ?
C50_2 Li1 P4_2 38.57(14) . . ?
Li4 Li1 P4_2 98.9(3) . . ?
Li2 Li1 P4_2 63.7(2) . . ?
P1 Li1 P4_2 156.3(3) . . ?
N4_2 Li1 Li3 93.2(3) . . ?
N1 Li1 Li3 92.3(3) . . ?
C1 Li1 Li3 45.65(19) . . ?
C50_2 Li1 Li3 46.5(2) . . ?
Li4 Li1 Li3 47.3(2) . . ?
Li2 Li1 Li3 47.1(2) . . ?
P1 Li1 Li3 77.9(2) . . ?
P4_2 Li1 Li3 78.4(2) . . ?
N4_2 Li2 N2 177.2(4) . . ?
N4_2 Li2 Li3 126.2(4) . . ?
N2 Li2 Li3 56.4(3) . . ?
N4_2 Li2 Li1 55.6(2) . . ?
N2 Li2 Li1 126.8(4) . . ?
Li3 Li2 Li1 85.0(3) . . ?
N4_2 Li2 C1 111.9(3) . . ?
N2 Li2 C1 70.1(2) . . ?
Li3 Li2 C1 57.7(2) . . ?
Li1 Li2 C1 58.0(2) . . ?
N4_2 Li2 C50_2 69.3(2) . . ?
N2 Li2 C50_2 112.9(3) . . ?
Li3 Li2 C50_2 58.2(2) . . ?
Li1 Li2 C50_2 57.7(2) . . ?
C1 Li2 C50_2 87.7(3) . . ?
N4_2 Li2 P2 143.7(3) . . ?
N2 Li2 P2 37.28(15) . . ?
Li3 Li2 P2 63.5(2) . . ?
Li1 Li2 P2 95.5(3) . . ?
C1 Li2 P2 38.30(14) . . ?
C50_2 Li2 P2 116.5(3) . . ?
N4_2 Li2 P4_2 36.98(15) . . ?
N2 Li2 P4_2 144.3(3) . . ?
Li3 Li2 P4_2 95.6(3) . . ?
Li1 Li2 P4_2 63.4(2) . . ?
C1 Li2 P4_2 116.2(3) . . ?
C50_2 Li2 P4_2 38.11(14) . . ?
P2 Li2 P4_2 152.5(3) . . ?
N4_2 Li2 Li4 90.7(3) . . ?
N2 Li2 Li4 92.1(3) . . ?
Li3 Li2 Li4 42.5(2) . . ?
Li1 Li2 Li4 42.6(2) . . ?
C1 Li2 Li4 44.42(18) . . ?
C50_2 Li2 Li4 43.33(18) . . ?
P2 Li2 Li4 76.8(2) . . ?
P4_2 Li2 Li4 75.69(19) . . ?
N2 Li3 N3_2 172.2(4) . . ?
N2 Li3 C1 71.4(2) . . ?
N3_2 Li3 C1 114.8(3) . . ?
N2 Li3 C50_2 114.8(3) . . ?
N3_2 Li3 C50_2 70.6(2) . . ?
C1 Li3 C50_2 92.7(3) . . ?
N2 Li3 Li2 54.2(3) . . ?
N3_2 Li3 Li2 132.2(4) . . ?
C1 Li3 Li2 62.1(3) . . ?
C50_2 Li3 Li2 62.3(3) . . ?
N2 Li3 Li4 133.8(4) . . ?
N3_2 Li3 Li4 53.3(2) . . ?
C1 Li3 Li4 63.2(3) . . ?
C50_2 Li3 Li4 61.4(2) . . ?
Li2 Li3 Li4 95.3(3) . . ?
N2 Li3 P2 37.58(14) . . ?
N3_2 Li3 P2 145.7(3) . . ?
C1 Li3 P2 38.88(14) . . ?
C50_2 Li3 P2 120.7(3) . . ?
Li2 Li3 P2 64.1(2) . . ?
Li4 Li3 P2 101.0(3) . . ?
N2 Li3 P3_2 144.7(3) . . ?
N3_2 Li3 P3_2 37.20(14) . . ?
C1 Li3 P3_2 120.8(3) . . ?
C50_2 Li3 P3_2 38.66(14) . . ?
Li2 Li3 P3_2 99.7(3) . . ?
Li4 Li3 P3_2 63.5(2) . . ?
P2 Li3 P3_2 157.6(3) . . ?
N2 Li3 Li1 94.5(3) . . ?
N3_2 Li3 Li1 93.3(3) . . ?
C1 Li3 Li1 46.3(2) . . ?
C50_2 Li3 Li1 46.3(2) . . ?
Li2 Li3 Li1 47.9(2) . . ?
Li4 Li3 Li1 47.4(2) . . ?
P2 Li3 Li1 78.9(2) . . ?
P3_2 Li3 Li1 78.6(2) . . ?
N1 Li4 N3_2 174.9(4) . . ?
N1 Li4 Li3 126.1(4) . . ?
N3_2 Li4 Li3 57.6(3) . . ?
N1 Li4 Li1 57.0(2) . . ?
N3_2 Li4 Li1 128.1(4) . . ?
Li3 Li4 Li1 85.3(3) . . ?
N1 Li4 C50_2 113.8(3) . . ?
N3_2 Li4 C50_2 70.9(2) . . ?
Li3 Li4 C50_2 58.5(2) . . ?
Li1 Li4 C50_2 58.4(2) . . ?
N1 Li4 C1 70.0(2) . . ?
N3_2 Li4 C1 113.0(3) . . ?
Li3 Li4 C1 57.0(2) . . ?
Li1 Li4 C1 57.7(2) . . ?
C50_2 Li4 C1 87.4(3) . . ?
N1 Li4 P3_2 145.8(3) . . ?
N3_2 Li4 P3_2 37.45(14) . . ?
Li3 Li4 P3_2 64.3(2) . . ?
Li1 Li4 P3_2 96.3(3) . . ?
C50_2 Li4 P3_2 38.63(14) . . ?
C1 Li4 P3_2 116.0(3) . . ?
N1 Li4 P1 36.90(15) . . ?
N3_2 Li4 P1 143.8(3) . . ?
Li3 Li4 P1 94.2(3) . . ?
Li1 Li4 P1 63.3(2) . . ?
C50_2 Li4 P1 116.1(3) . . ?
C1 Li4 P1 38.16(13) . . ?
P3_2 Li4 P1 152.5(3) . . ?
N1 Li4 Li2 92.4(3) . . ?
N3_2 Li4 Li2 92.5(3) . . ?
Li3 Li4 Li2 42.3(2) . . ?
Li1 Li4 Li2 43.1(2) . . ?
C50_2 Li4 Li2 43.93(18) . . ?
C1 Li4 Li2 43.45(18) . . ?
P3_2 Li4 Li2 76.48(19) . . ?
P1 Li4 Li2 76.0(2) . . ?
N3_2 P3_2 C50_2 101.80(18) . . ?
N3_2 P3_2 C57_2 112.42(17) . . ?
C50_2 P3_2 C57_2 114.38(18) . . ?
N3_2 P3_2 C51_2 112.64(17) . . ?
C50_2 P3_2 C51_2 112.63(18) . . ?
C57_2 P3_2 C51_2 103.36(18) . . ?
N3_2 P3_2 Li4 49.19(19) . . ?
C50_2 P3_2 Li4 61.71(19) . . ?
C57_2 P3_2 Li4 153.7(2) . . ?
C51_2 P3_2 Li4 101.67(19) . . ?
N3_2 P3_2 Li3 52.47(18) . . ?
C50_2 P3_2 Li3 58.8(2) . . ?
C57_2 P3_2 Li3 102.46(19) . . ?
C51_2 P3_2 Li3 153.88(19) . . ?
Li4 P3_2 Li3 52.2(2) . . ?
N4_2 P4_2 C50_2 101.46(17) . . ?
N4_2 P4_2 C79_2 112.71(17) . . ?
C50_2 P4_2 C79_2 111.47(18) . . ?
N4_2 P4_2 C73_2 113.20(17) . . ?
C50_2 P4_2 C73_2 114.98(18) . . ?
C79_2 P4_2 C73_2 103.40(18) . . ?
N4_2 P4_2 Li1 51.16(18) . . ?
C50_2 P4_2 Li1 59.2(2) . . ?
C79_2 P4_2 Li1 151.77(19) . . ?
C73_2 P4_2 Li1 104.53(19) . . ?
N4_2 P4_2 Li2 49.33(19) . . ?
C50_2 P4_2 Li2 62.5(2) . . ?
C79_2 P4_2 Li2 98.91(19) . . ?
C73_2 P4_2 Li2 156.35(19) . . ?
Li1 P4_2 Li2 52.9(2) . . ?
C63_2 N3_2 P3_2 128.6(3) . . ?
C63_2 N3_2 Li4 131.7(3) . . ?
P3_2 N3_2 Li4 93.4(2) . . ?
C63_2 N3_2 Li3 124.5(3) . . ?
P3_2 N3_2 Li3 90.3(2) . . ?
Li4 N3_2 Li3 69.1(3) . . ?
C85_2 N4_2 P4_2 128.9(3) . . ?
C85_2 N4_2 Li2 130.6(3) . . ?
P4_2 N4_2 Li2 93.7(3) . . ?
C85_2 N4_2 Li1 123.0(3) . . ?
P4_2 N4_2 Li1 91.7(2) . . ?
Li2 N4_2 Li1 70.7(3) . . ?
P4_2 C50_2 P3_2 130.6(2) . . ?
P4_2 C50_2 Li1 82.2(2) . . ?
P3_2 C50_2 Li1 138.0(3) . . ?
P4_2 C50_2 Li3 137.1(3) . . ?
P3_2 C50_2 Li3 82.5(2) . . ?
Li1 C50_2 Li3 87.2(3) . . ?
P4_2 C50_2 Li4 139.7(3) . . ?
P3_2 C50_2 Li4 79.7(2) . . ?
Li1 C50_2 Li4 60.2(2) . . ?
Li3 C50_2 Li4 60.1(2) . . ?
P4_2 C50_2 Li2 79.4(2) . . ?
P3_2 C50_2 Li2 139.0(3) . . ?
Li1 C50_2 Li2 60.4(2) . . ?
Li3 C50_2 Li2 59.5(3) . . ?
Li4 C50_2 Li2 92.7(3) . . ?
C52_2 C51_2 C56_2 117.1(4) . . ?
C52_2 C51_2 P3_2 119.7(3) . . ?
C56_2 C51_2 P3_2 122.5(3) . . ?
C53_2 C52_2 C51_2 121.5(4) . . ?
C52_2 C53_2 C54_2 120.3(4) . . ?
C55_2 C54_2 C53_2 119.5(4) . . ?
C54_2 C55_2 C56_2 120.1(4) . . ?
C55_2 C56_2 C51_2 121.5(4) . . ?
C58_2 C57_2 C62_2 117.8(4) . . ?
C58_2 C57_2 P3_2 125.4(3) . . ?
C62_2 C57_2 P3_2 116.8(3) . . ?
C57_2 C58_2 C59_2 120.7(4) . . ?
C60_2 C59_2 C58_2 119.9(4) . . ?
C61_2 C60_2 C59_2 119.8(4) . . ?
C62_2 C61_2 C60_2 120.5(5) . . ?
C61_2 C62_2 C57_2 121.3(4) . . ?
N3_2 C63_2 C69_2 115.8(3) . . ?
N3_2 C63_2 C68_2 110.2(3) . . ?
C69_2 C63_2 C68_2 108.3(3) . . ?
N3_2 C63_2 C64_2 107.3(3) . . ?
C69_2 C63_2 C64_2 107.1(3) . . ?
C68_2 C63_2 C64_2 107.8(3) . . ?
C65_2 C64_2 C63_2 111.6(3) . . ?
C72_2 C65_2 C66_2 110.4(4) . . ?
C72_2 C65_2 C64_2 109.2(4) . . ?
C66_2 C65_2 C64_2 108.9(4) . . ?
C67_2 C66_2 C65_2 109.0(4) . . ?
C71_2 C67_2 C66_2 109.9(4) . . ?
C71_2 C67_2 C68_2 109.6(4) . . ?
C66_2 C67_2 C68_2 109.3(4) . . ?
C67_2 C68_2 C63_2 111.0(3) . . ?
C63_2 C69_2 C70_2 111.4(3) . . ?
C72_2 C70_2 C71_2 109.7(4) . . ?
C72_2 C70_2 C69_2 109.0(3) . . ?
C71_2 C70_2 C69_2 109.1(4) . . ?
C67_2 C71_2 C70_2 109.9(4) . . ?
C70_2 C72_2 C65_2 109.0(4) . . ?
C78_2 C73_2 C74_2 117.5(4) . . ?
C78_2 C73_2 P4_2 126.0(3) . . ?
C74_2 C73_2 P4_2 116.5(3) . . ?
C75_2 C74_2 C73_2 121.0(4) . . ?
C76_2 C75_2 C74_2 120.6(4) . . ?
C75_2 C76_2 C77_2 119.2(4) . . ?
C78_2 C77_2 C76_2 120.2(4) . . ?
C73_2 C78_2 C77_2 121.6(4) . . ?
C84_2 C79_2 C80_2 117.2(4) . . ?
C84_2 C79_2 P4_2 123.2(3) . . ?
C80_2 C79_2 P4_2 118.9(3) . . ?
C81_2 C80_2 C79_2 121.3(4) . . ?
C82_2 C81_2 C80_2 120.3(4) . . ?
C81_2 C82_2 C83_2 119.3(4) . . ?
C84_2 C83_2 C82_2 120.4(4) . . ?
C83_2 C84_2 C79_2 121.6(4) . . ?
N4_2 C85_2 C91_2 110.1(3) . . ?
N4_2 C85_2 C86_2 115.5(3) . . ?
C91_2 C85_2 C86_2 108.5(3) . . ?
N4_2 C85_2 C90_2 107.0(3) . . ?
C91_2 C85_2 C90_2 107.6(3) . . ?
C86_2 C85_2 C90_2 107.8(3) . . ?
C85_2 C86_2 C87_2 110.4(3) . . ?
C93_2 C87_2 C88_2 108.8(4) . . ?
C93_2 C87_2 C86_2 109.5(3) . . ?
C88_2 C87_2 C86_2 110.0(4) . . ?
C89_2 C88_2 C87_2 109.5(3) . . ?
C88_2 C89_2 C90_2 109.2(4) . . ?
C88_2 C89_2 C94_2 109.8(4) . . ?
C90_2 C89_2 C94_2 108.7(3) . . ?
C89_2 C90_2 C85_2 112.1(3) . . ?
C85_2 C91_2 C92_2 111.1(3) . . ?
C93_2 C92_2 C94_2 109.6(3) . . ?
C93_2 C92_2 C91_2 109.7(4) . . ?
C94_2 C92_2 C91_2 109.4(4) . . ?
C92_2 C93_2 C87_2 109.3(4) . . ?
C92_2 C94_2 C89_2 109.2(4) . . ?
C1_3 O1_3 C4A_3 106.4(5) . . ?
C1_3 O1_3 C4B_3 106.0(10) . . ?
C4A_3 O1_3 C4B_3 39.2(13) . . ?
O1_3 C1_3 C2_3 109.4(5) . . ?
C1_3 C2_3 C3_3 104.4(5) . . ?
C4B_3 C3_3 C4A_3 39.2(12) . . ?
C4B_3 C3_3 C2_3 105.9(12) . . ?
C4A_3 C3_3 C2_3 102.9(6) . . ?
O1_3 C4A_3 C3_3 105.8(6) . . ?
C3_3 C4B_3 O1_3 102.4(16) . . ?
C1B_4 O1_4 C1A_4 89.7(12) . . ?
C1B_4 O1_4 C4B_4 121.1(13) . . ?
C1A_4 O1_4 C4B_4 33.0(8) . . ?
C1B_4 O1_4 C4A_4 22.6(13) . . ?
C1A_4 O1_4 C4A_4 108.1(11) . . ?
C4B_4 O1_4 C4A_4 141.0(13) . . ?
C3B_4 C2_4 C3A_4 140.4(12) . . ?
C3B_4 C2_4 C1A_4 41.4(10) . . ?
C3A_4 C2_4 C1A_4 111.4(9) . . ?
C3B_4 C2_4 C1B_4 108.2(12) . . ?
C3A_4 C2_4 C1B_4 44.8(10) . . ?
C1A_4 C2_4 C1B_4 69.2(11) . . ?
O1_4 C1A_4 C2_4 102.9(10) . . ?
C2_4 C3A_4 C4A_4 102.2(12) . . ?
C1B_4 C4A_4 C3A_4 49(3) . . ?
C1B_4 C4A_4 O1_4 48(3) . . ?
C3A_4 C4A_4 O1_4 97.0(12) . . ?
C4A_4 C1B_4 O1_4 110(4) . . ?
C4A_4 C1B_4 C2_4 136(4) . . ?
O1_4 C1B_4 C2_4 98.1(15) . . ?
C2_4 C3B_4 C4B_4 111.7(16) . . ?
O1_4 C4B_4 C3B_4 99.1(14) . . ?
C1A_5 O1B_5 C4A_5 106.5(8) . . ?
O1B_5 C1A_5 C2B_5 108.2(9) . . ?
O1B_5 C4A_5 C3B_5 106.6(8) . . ?
C1A_5 C2B_5 C3B_5 106.2(9) . . ?
C4A_5 C3B_5 C2B_5 100.5(8) . . ?
C4_6 O1_6 C1_6 104.6(7) . . ?
C2B_6 C1_6 C2A_6 42.5(11) . . ?
C2B_6 C1_6 O1_6 113.1(14) . . ?
C2A_6 C1_6 O1_6 108.9(10) . . ?
C1_6 C2A_6 C3_6 93.5(11) . . ?
C1_6 C2B_6 C3_6 95.0(17) . . ?
C4_6 C3_6 C2A_6 97.8(9) . . ?
C4_6 C3_6 C2B_6 107.6(11) . . ?
C2A_6 C3_6 C2B_6 35.8(9) . . ?
O1_6 C4_6 C3_6 107.9(9) . . ?
C4_7 O1_7 C1_7 108.2(9) . . ?
C2_7 C1_7 O1_7 106.5(9) . . ?
C1_7 C2_7 C3_7 101.9(10) . . ?
C4_7 C3_7 C2_7 102.9(11) . . ?
O1_7 C4_7 C3_7 109.3(11) . . ?

_database_code_depnum_ccdc_archive 'CCDC 990198'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad

_audit_creation_date             2014-01-23T12:55:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C96 H104 Li4 N4 O4.50 P4'
_chemical_formula_weight         1537.47

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.2710(12)
_cell_length_b                   16.1806(8)
_cell_length_c                   45.312(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.3850(10)
_cell_angle_gamma                90
_cell_volume                     16726.1(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6528
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9645
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_process_details   'Sadabs 2.01 (Bruker AXS, 1999)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_number            203987
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             29458
_reflns_number_gt                20765
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SMART 5.622 (Bruker AXS, 2001)'
_computing_cell_refinement       'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_data_reduction        'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 V1.08 (Farrugia, 2001)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 Comments on remaining CHECKCIF errors:
Hirshfield test violations for atoms C16, C17 and C18 are caused by a
        strong vibration of a complete phenyl substituent.
The large difference between Ueq(max)/Ueq(min) is caused by the presence
of strongly vibrating phenyl groups, high Ueq by a disordered thf solvent molecu
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0457P)²+18.4089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         29458
_refine_ls_number_parameters     2097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.52
_refine_diff_density_rms         0.057

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.80311(11) 0.93854(17) 0.17038(6) 0.0189(6) Uani 1 1 d . . .
C2 C 0.80025(11) 1.06807(17) 0.21554(6) 0.0214(6) Uani 1 1 d . . .
C3 C 0.83158(12) 1.13072(18) 0.23290(6) 0.0254(6) Uani 1 1 d . . .
H3 H 0.8577 1.1646 0.2246 0.03 Uiso 1 1 calc R . .
C4 C 0.82463(14) 1.14365(19) 0.26238(7) 0.0335(7) Uani 1 1 d . . .
H4 H 0.8471 1.1851 0.2743 0.04 Uiso 1 1 calc R . .
C5 C 0.78529(14) 1.0966(2) 0.27444(7) 0.0340(8) Uani 1 1 d . . .
H5 H 0.7803 1.1062 0.2945 0.041 Uiso 1 1 calc R . .
C6 C 0.75332(13) 1.03560(19) 0.25734(7) 0.0314(7) Uani 1 1 d . . .
H6 H 0.7259 1.0037 0.2654 0.038 Uiso 1 1 calc R . .
C7 C 0.76131(12) 1.02110(19) 0.22838(6) 0.0263(7) Uani 1 1 d . . .
H7 H 0.7398 0.9781 0.2169 0.032 Uiso 1 1 calc R . .
C8 C 0.87006(11) 1.09351(16) 0.16919(6) 0.0203(6) Uani 1 1 d . . .
C9 C 0.86817(12) 1.12693(17) 0.14059(6) 0.0259(7) Uani 1 1 d . . .
H9 H 0.8325 1.1259 0.1262 0.031 Uiso 1 1 calc R . .
C10 C 0.91794(13) 1.16173(19) 0.13303(7) 0.0324(7) Uani 1 1 d . . .
H10 H 0.916 1.1844 0.1135 0.039 Uiso 1 1 calc R . .
C11 C 0.96969(13) 1.16346(19) 0.15352(8) 0.0365(8) Uani 1 1 d . . .
H11 H 1.0034 1.1882 0.1483 0.044 Uiso 1 1 calc R . .
C12 C 0.97294(13) 1.12930(19) 0.18173(7) 0.0340(8) Uani 1 1 d . . .
H12 H 1.009 1.1299 0.1958 0.041 Uiso 1 1 calc R . .
C13 C 0.92346(12) 1.09397(18) 0.18956(7) 0.0264(7) Uani 1 1 d . . .
H13 H 0.9261 1.07 0.2089 0.032 Uiso 1 1 calc R . .
C14 C 0.73334(11) 1.15412(17) 0.14361(6) 0.0199(6) Uani 1 1 d . . .
C15 C 0.69180(12) 1.16634(18) 0.11708(7) 0.0285(7) Uani 1 1 d . . .
H15 H 0.6739 1.1197 0.1063 0.034 Uiso 1 1 calc R . .
C16 C 0.67627(13) 1.24426(19) 0.10626(8) 0.0397(8) Uani 1 1 d . . .
H16 H 0.6478 1.2497 0.0882 0.048 Uiso 1 1 calc R . .
C17 C 0.70051(13) 1.31494(19) 0.12070(8) 0.0348(8) Uani 1 1 d . . .
C18 C 0.74055(13) 1.30363(18) 0.14710(7) 0.0289(7) Uani 1 1 d . . .
H18 H 0.7576 1.3509 0.1579 0.035 Uiso 1 1 calc R . .
C19 C 0.75705(12) 1.22583(17) 0.15863(6) 0.0248(6) Uani 1 1 d . . .
H19 H 0.7848 1.2211 0.177 0.03 Uiso 1 1 calc R . .
C20 C 0.68483(16) 1.4004(2) 0.10799(10) 0.0570(11) Uani 1 1 d . . .
H20A H 0.7163 1.4209 0.0984 0.085 Uiso 1 1 calc R . .
H20B H 0.6799 1.4378 0.1243 0.085 Uiso 1 1 calc R . .
H20C H 0.6482 1.3976 0.093 0.085 Uiso 1 1 calc R . .
C21 C 0.84311(11) 0.85072(17) 0.22768(6) 0.0207(6) Uani 1 1 d . . .
C22 C 0.87936(12) 0.89688(18) 0.24987(6) 0.0254(7) Uani 1 1 d . . .
H22 H 0.9096 0.9299 0.2446 0.031 Uiso 1 1 calc R . .
C23 C 0.87186(13) 0.8952(2) 0.27949(6) 0.0311(7) Uani 1 1 d . . .
H23 H 0.8973 0.9262 0.2944 0.037 Uiso 1 1 calc R . .
C24 C 0.82739(13) 0.84841(19) 0.28725(6) 0.0305(7) Uani 1 1 d . . .
H24 H 0.8219 0.8478 0.3075 0.037 Uiso 1 1 calc R . .
C25 C 0.79101(12) 0.80261(18) 0.26551(6) 0.0278(7) Uani 1 1 d . . .
H25 H 0.7604 0.7705 0.2708 0.033 Uiso 1 1 calc R . .
C26 C 0.79877(12) 0.80315(17) 0.23594(6) 0.0229(6) Uani 1 1 d . . .
H26 H 0.7738 0.7709 0.2212 0.027 Uiso 1 1 calc R . .
C27 C 0.92206(11) 0.86921(17) 0.18546(6) 0.0212(6) Uani 1 1 d . . .
C28 C 0.93363(12) 0.90593(17) 0.15934(6) 0.0238(6) Uani 1 1 d . . .
H28 H 0.9022 0.9292 0.1452 0.029 Uiso 1 1 calc R . .
C29 C 0.98986(13) 0.90910(19) 0.15368(7) 0.0308(7) Uani 1 1 d . . .
H29 H 0.9966 0.9331 0.1355 0.037 Uiso 1 1 calc R . .
C30 C 1.03591(13) 0.8775(2) 0.17430(7) 0.0372(8) Uani 1 1 d . . .
H30 H 1.0745 0.8793 0.1704 0.045 Uiso 1 1 calc R . .
C31 C 1.02605(13) 0.8432(2) 0.20067(7) 0.0363(8) Uani 1 1 d . . .
H31 H 1.0581 0.8226 0.2151 0.044 Uiso 1 1 calc R . .
C32 C 0.96953(12) 0.83871(19) 0.20633(6) 0.0270(7) Uani 1 1 d . . .
H32 H 0.9632 0.8147 0.2245 0.032 Uiso 1 1 calc R . .
C33 C 0.82656(11) 0.69747(17) 0.17598(6) 0.0194(6) Uani 1 1 d . . .
C34 C 0.87407(12) 0.66852(17) 0.19748(6) 0.0236(6) Uani 1 1 d . . .
H34 H 0.8993 0.7072 0.2094 0.028 Uiso 1 1 calc R . .
C35 C 0.88511(12) 0.58480(17) 0.20174(6) 0.0235(6) Uani 1 1 d . . .
H35 H 0.9179 0.5677 0.2165 0.028 Uiso 1 1 calc R . .
C36 C 0.85003(12) 0.52527(17) 0.18526(6) 0.0239(6) Uani 1 1 d . . .
C37 C 0.80156(12) 0.55326(17) 0.16458(6) 0.0252(6) Uani 1 1 d . . .
H37 H 0.7759 0.5142 0.1532 0.03 Uiso 1 1 calc R . .
C38 C 0.78998(12) 0.63689(17) 0.16024(6) 0.0225(6) Uani 1 1 d . . .
H38 H 0.7561 0.6536 0.1461 0.027 Uiso 1 1 calc R . .
C39 C 0.86350(14) 0.43452(18) 0.19001(7) 0.0336(7) Uani 1 1 d . . .
H39A H 0.866 0.4088 0.1707 0.05 Uiso 1 1 calc R . .
H39B H 0.8323 0.4079 0.1983 0.05 Uiso 1 1 calc R . .
H39C H 0.901 0.4279 0.2041 0.05 Uiso 1 1 calc R . .
C40 C 0.68876(11) 0.87938(17) 0.11351(6) 0.0191(6) Uani 1 1 d . . .
C41 C 0.56210(11) 0.90934(17) 0.10460(6) 0.0196(6) Uani 1 1 d . . .
C42 C 0.50661(12) 0.87551(18) 0.09398(6) 0.0262(7) Uani 1 1 d . . .
H42 H 0.4994 0.8194 0.0982 0.031 Uiso 1 1 calc R . .
C43 C 0.46203(13) 0.9224(2) 0.07743(7) 0.0345(8) Uani 1 1 d . . .
H43 H 0.4249 0.898 0.07 0.041 Uiso 1 1 calc R . .
C44 C 0.47111(14) 1.0046(2) 0.07162(7) 0.0369(8) Uani 1 1 d . . .
H44 H 0.4405 1.0365 0.0601 0.044 Uiso 1 1 calc R . .
C45 C 0.52487(14) 1.0401(2) 0.08267(7) 0.0346(8) Uani 1 1 d . . .
H45 H 0.531 1.0971 0.0793 0.042 Uiso 1 1 calc R . .
C46 C 0.56993(12) 0.99278(17) 0.09864(6) 0.0248(6) Uani 1 1 d . . .
H46 H 0.6071 1.0176 0.1057 0.03 Uiso 1 1 calc R . .
C47 C 0.60495(11) 0.74440(17) 0.11713(6) 0.0199(6) Uani 1 1 d . . .
C48 C 0.61538(12) 0.68593(18) 0.14009(7) 0.0270(7) Uani 1 1 d . . .
H48 H 0.6307 0.7031 0.1601 0.032 Uiso 1 1 calc R . .
C49 C 0.60362(14) 0.60281(19) 0.13403(8) 0.0365(8) Uani 1 1 d . . .
H49 H 0.6108 0.5635 0.1499 0.044 Uiso 1 1 calc R . .
C50 C 0.58144(13) 0.57712(19) 0.10488(8) 0.0347(8) Uani 1 1 d . . .
H50 H 0.5732 0.5203 0.1008 0.042 Uiso 1 1 calc R . .
C51 C 0.57130(13) 0.63418(18) 0.08182(7) 0.0313(7) Uani 1 1 d . . .
H51 H 0.5564 0.6166 0.0618 0.038 Uiso 1 1 calc R . .
C52 C 0.58276(12) 0.71664(17) 0.08784(6) 0.0251(6) Uani 1 1 d . . .
H52 H 0.5755 0.7554 0.0718 0.03 Uiso 1 1 calc R . .
C53 C 0.60769(11) 0.85363(17) 0.18153(6) 0.0206(6) Uani 1 1 d . . .
C54 C 0.63495(12) 0.85268(17) 0.21196(6) 0.0226(6) Uani 1 1 d . . .
H54 H 0.6759 0.8626 0.2173 0.027 Uiso 1 1 calc R . .
C55 C 0.60365(13) 0.83759(18) 0.23441(6) 0.0285(7) Uani 1 1 d . . .
H55 H 0.6239 0.8365 0.2548 0.034 Uiso 1 1 calc R . .
C56 C 0.54370(13) 0.82409(19) 0.22809(7) 0.0309(7) Uani 1 1 d . . .
C57 C 0.51615(13) 0.82669(19) 0.19794(7) 0.0322(7) Uani 1 1 d . . .
H57 H 0.4749 0.8193 0.1928 0.039 Uiso 1 1 calc R . .
C58 C 0.54704(12) 0.83980(18) 0.17515(7) 0.0278(7) Uani 1 1 d . . .
H58 H 0.5267 0.8394 0.1548 0.033 Uiso 1 1 calc R . .
C59 C 0.51033(16) 0.8059(2) 0.25281(8) 0.0496(10) Uani 1 1 d . . .
H59A H 0.4909 0.8564 0.2577 0.074 Uiso 1 1 calc R . .
H59B H 0.5376 0.7863 0.2707 0.074 Uiso 1 1 calc R . .
H59C H 0.4808 0.7632 0.246 0.074 Uiso 1 1 calc R . .
C60 C 0.66383(11) 0.94109(17) 0.05151(6) 0.0185(6) Uani 1 1 d . . .
C61 C 0.61032(11) 0.91567(17) 0.03443(6) 0.0199(6) Uani 1 1 d . . .
H61 H 0.5979 0.8601 0.0358 0.024 Uiso 1 1 calc R . .
C62 C 0.57490(12) 0.97031(18) 0.01538(6) 0.0243(6) Uani 1 1 d . . .
H62 H 0.539 0.9516 0.0035 0.029 Uiso 1 1 calc R . .
C63 C 0.59168(13) 1.05165(19) 0.01371(7) 0.0291(7) Uani 1 1 d . . .
H63 H 0.5672 1.0891 0.0008 0.035 Uiso 1 1 calc R . .
C64 C 0.64425(13) 1.07850(19) 0.03088(7) 0.0305(7) Uani 1 1 d . . .
H64 H 0.6557 1.1346 0.0299 0.037 Uiso 1 1 calc R . .
C65 C 0.67999(12) 1.02367(18) 0.04938(6) 0.0241(6) Uani 1 1 d . . .
H65 H 0.7163 1.0425 0.0609 0.029 Uiso 1 1 calc R . .
C66 C 0.70645(11) 0.77191(17) 0.06397(6) 0.0204(6) Uani 1 1 d . . .
C67 C 0.72302(12) 0.70903(17) 0.08498(6) 0.0253(6) Uani 1 1 d . . .
H67 H 0.7327 0.7229 0.1057 0.03 Uiso 1 1 calc R . .
C68 C 0.72587(14) 0.62740(19) 0.07661(7) 0.0330(7) Uani 1 1 d . . .
H68 H 0.7378 0.5859 0.0914 0.04 Uiso 1 1 calc R . .
C69 C 0.71111(16) 0.6068(2) 0.04646(7) 0.0437(9) Uani 1 1 d . . .
H69 H 0.7127 0.5507 0.0404 0.052 Uiso 1 1 calc R . .
C70 C 0.69401(16) 0.6677(2) 0.02500(7) 0.0433(9) Uani 1 1 d . . .
H70 H 0.6836 0.6533 0.0043 0.052 Uiso 1 1 calc R . .
C71 C 0.69217(13) 0.74942(19) 0.03377(6) 0.0303(7) Uani 1 1 d . . .
H71 H 0.681 0.7909 0.0189 0.036 Uiso 1 1 calc R . .
C72 C 0.80986(11) 0.93087(18) 0.06629(6) 0.0235(6) Uani 1 1 d . . .
C73 C 0.79496(12) 0.91442(19) 0.03543(6) 0.0279(7) Uani 1 1 d . . .
H73 H 0.7583 0.8894 0.0274 0.033 Uiso 1 1 calc R . .
C74 C 0.83277(13) 0.9340(2) 0.01638(7) 0.0378(8) Uani 1 1 d . . .
H74 H 0.8212 0.9223 -0.0045 0.045 Uiso 1 1 calc R . .
C75 C 0.88639(14) 0.9698(2) 0.02667(8) 0.0460(9) Uani 1 1 d . . .
C76 C 0.90107(14) 0.9883(2) 0.05717(7) 0.0425(9) Uani 1 1 d . . .
H76 H 0.9376 1.0143 0.0649 0.051 Uiso 1 1 calc R . .
C77 C 0.86370(12) 0.96983(19) 0.07643(7) 0.0303(7) Uani 1 1 d . . .
H77 H 0.8749 0.984 0.0971 0.036 Uiso 1 1 calc R . .
C78 C 0.92793(18) 0.9893(3) 0.00582(9) 0.0798(16) Uani 1 1 d . . .
H78A H 0.9144 0.9618 -0.0136 0.12 Uiso 1 1 calc R . .
H78B H 0.9673 0.9695 0.0148 0.12 Uiso 1 1 calc R . .
H78C H 0.929 1.0491 0.0027 0.12 Uiso 1 1 calc R . .
C80 C 0.32976(12) 0.44938(17) 0.11821(6) 0.0241(6) Uani 1 1 d . . .
C81 C 0.41570(12) 0.54952(18) 0.15985(6) 0.0240(6) Uani 1 1 d . . .
C82 C 0.45198(12) 0.61887(18) 0.16566(7) 0.0282(7) Uani 1 1 d . . .
H82 H 0.4429 0.6673 0.1538 0.034 Uiso 1 1 calc R . .
C83 C 0.50122(13) 0.6175(2) 0.18871(7) 0.0326(7) Uani 1 1 d . . .
H83 H 0.5261 0.6645 0.1922 0.039 Uiso 1 1 calc R . .
C84 C 0.51403(13) 0.5487(2) 0.20640(7) 0.0350(8) Uani 1 1 d . . .
H84 H 0.547 0.5487 0.2225 0.042 Uiso 1 1 calc R . .
C85 C 0.47898(13) 0.4791(2) 0.20080(7) 0.0347(8) Uani 1 1 d . . .
H85 H 0.4881 0.4311 0.2129 0.042 Uiso 1 1 calc R . .
C86 C 0.43077(12) 0.47988(19) 0.17752(6) 0.0287(7) Uani 1 1 d . . .
H86 H 0.4073 0.4316 0.1735 0.034 Uiso 1 1 calc R . .
C87 C 0.35409(12) 0.62382(17) 0.10464(6) 0.0245(6) Uani 1 1 d . . .
C88 C 0.30574(13) 0.67223(18) 0.09226(7) 0.0312(7) Uani 1 1 d . . .
H88 H 0.2705 0.667 0.0997 0.037 Uiso 1 1 calc R . .
C89 C 0.30839(14) 0.7282(2) 0.06922(8) 0.0385(8) Uani 1 1 d . . .
H89 H 0.2751 0.7606 0.0609 0.046 Uiso 1 1 calc R . .
C90 C 0.35973(14) 0.7364(2) 0.05840(8) 0.0383(8) Uani 1 1 d . . .
H90 H 0.3617 0.7742 0.0426 0.046 Uiso 1 1 calc R . .
C91 C 0.40813(13) 0.68924(19) 0.07066(7) 0.0320(7) Uani 1 1 d . . .
H91 H 0.4435 0.6953 0.0634 0.038 Uiso 1 1 calc R . .
C92 C 0.40544(12) 0.63358(18) 0.09338(7) 0.0280(7) Uani 1 1 d . . .
H92 H 0.439 0.6014 0.1015 0.034 Uiso 1 1 calc R . .
C93 C 0.27579(12) 0.63794(18) 0.16004(6) 0.0256(7) Uani 1 1 d . . .
C94 C 0.30892(13) 0.71086(19) 0.16384(7) 0.0340(8) Uani 1 1 d . . .
H94 H 0.3457 0.7123 0.1577 0.041 Uiso 1 1 calc R . .
C95 C 0.28924(14) 0.78078(19) 0.17635(7) 0.0350(8) Uani 1 1 d . . .
H95 H 0.3129 0.8291 0.1787 0.042 Uiso 1 1 calc R . .
C96 C 0.23553(13) 0.78199(19) 0.18553(7) 0.0312(7) Uani 1 1 d . . .
C97 C 0.20192(13) 0.71044(19) 0.18115(7) 0.0312(7) Uani 1 1 d . . .
H97 H 0.1648 0.7097 0.1869 0.037 Uiso 1 1 calc R . .
C98 C 0.22123(12) 0.64061(19) 0.16874(6) 0.0270(7) Uani 1 1 d . . .
H98 H 0.1969 0.5929 0.166 0.032 Uiso 1 1 calc R . .
C99 C 0.21483(16) 0.8579(2) 0.19958(8) 0.0445(9) Uani 1 1 d . . .
H99A H 0.1815 0.8822 0.1857 0.067 Uiso 1 1 calc R . .
H99B H 0.2468 0.8983 0.2039 0.067 Uiso 1 1 calc R . .
H99C H 0.2027 0.8427 0.2184 0.067 Uiso 1 1 calc R . .
C100 C 0.36404(12) 0.43580(18) 0.05958(6) 0.0257(7) Uani 1 1 d . . .
C101 C 0.31939(14) 0.48898(19) 0.04621(7) 0.0344(8) Uani 1 1 d . . .
H101 H 0.2859 0.4955 0.055 0.041 Uiso 1 1 calc R . .
C102 C 0.32288(17) 0.5325(2) 0.02036(8) 0.0494(10) Uani 1 1 d . . .
H102 H 0.292 0.5685 0.0115 0.059 Uiso 1 1 calc R . .
C103 C 0.37134(19) 0.5233(3) 0.00755(8) 0.0615(13) Uani 1 1 d . . .
H103 H 0.374 0.5533 -0.0102 0.074 Uiso 1 1 calc R . .
C104 C 0.41609(17) 0.4707(3) 0.02026(8) 0.0537(11) Uani 1 1 d . . .
H104 H 0.4494 0.4644 0.0112 0.064 Uiso 1 1 calc R . .
C105 C 0.41255(14) 0.4270(2) 0.04625(7) 0.0366(8) Uani 1 1 d . . .
H105 H 0.4435 0.3908 0.0549 0.044 Uiso 1 1 calc R . .
C106 C 0.42973(12) 0.34611(18) 0.10959(6) 0.0240(6) Uani 1 1 d . . .
C107 C 0.44052(14) 0.2627(2) 0.11521(7) 0.0389(8) Uani 1 1 d . . .
H107 H 0.4092 0.2242 0.1106 0.047 Uiso 1 1 calc R . .
C108 C 0.49645(16) 0.2346(2) 0.12749(9) 0.0560(11) Uani 1 1 d . . .
H108 H 0.5033 0.177 0.1306 0.067 Uiso 1 1 calc R . .
C109 C 0.54217(15) 0.2897(2) 0.13522(8) 0.0501(10) Uani 1 1 d . . .
H109 H 0.5804 0.2704 0.1438 0.06 Uiso 1 1 calc R . .
C110 C 0.53212(13) 0.3724(2) 0.13050(7) 0.0364(8) Uani 1 1 d . . .
H110 H 0.5633 0.4107 0.1363 0.044 Uiso 1 1 calc R . .
C111 C 0.47692(12) 0.40063(19) 0.11737(7) 0.0302(7) Uani 1 1 d . . .
H111 H 0.4709 0.458 0.1136 0.036 Uiso 1 1 calc R . .
C112 C 0.31010(11) 0.23301(17) 0.07707(6) 0.0207(6) Uani 1 1 d . . .
C113 C 0.28107(12) 0.16744(18) 0.08804(6) 0.0260(7) Uani 1 1 d . . .
H113 H 0.2632 0.1769 0.1049 0.031 Uiso 1 1 calc R . .
C114 C 0.27738(12) 0.08955(18) 0.07537(7) 0.0280(7) Uani 1 1 d . . .
H114 H 0.2569 0.0471 0.0835 0.034 Uiso 1 1 calc R . .
C115 C 0.30328(12) 0.07236(18) 0.05092(6) 0.0255(7) Uani 1 1 d . . .
C116 C 0.33326(12) 0.13610(18) 0.04020(6) 0.0251(7) Uani 1 1 d . . .
H116 H 0.3522 0.1257 0.0238 0.03 Uiso 1 1 calc R . .
C117 C 0.33648(11) 0.21508(17) 0.05271(6) 0.0218(6) Uani 1 1 d . . .
H117 H 0.357 0.2574 0.0445 0.026 Uiso 1 1 calc R . .
C118 C 0.29991(14) -0.01340(19) 0.03735(7) 0.0351(8) Uani 1 1 d . . .
H11A H 0.2664 -0.0164 0.0204 0.053 Uiso 1 1 calc R . .
H11B H 0.295 -0.0542 0.0527 0.053 Uiso 1 1 calc R . .
H11C H 0.3361 -0.0251 0.0302 0.053 Uiso 1 1 calc R . .
C120 C 0.20292(12) 0.36722(18) 0.13895(6) 0.0241(6) Uani 1 1 d . . .
C121 C 0.09974(12) 0.30245(18) 0.09671(6) 0.0252(7) Uani 1 1 d . . .
C122 C 0.03857(13) 0.2989(2) 0.08703(6) 0.0303(7) Uani 1 1 d . . .
H122 H 0.0151 0.3445 0.0905 0.036 Uiso 1 1 calc R . .
C123 C 0.01234(14) 0.2293(2) 0.07251(7) 0.0353(8) Uani 1 1 d . . .
H123 H -0.0291 0.2274 0.0662 0.042 Uiso 1 1 calc R . .
C124 C 0.04577(15) 0.1625(2) 0.06710(7) 0.0386(8) Uani 1 1 d . . .
H124 H 0.0274 0.1149 0.0571 0.046 Uiso 1 1 calc R . .
C125 C 0.10597(15) 0.1651(2) 0.07620(7) 0.0371(8) Uani 1 1 d . . .
H125 H 0.1292 0.1196 0.0723 0.045 Uiso 1 1 calc R . .
C126 C 0.13225(13) 0.23392(19) 0.09092(6) 0.0290(7) Uani 1 1 d . . .
H126 H 0.1737 0.2348 0.0973 0.035 Uiso 1 1 calc R . .
C127 C 0.08665(12) 0.44359(19) 0.13352(6) 0.0262(7) Uani 1 1 d . . .
C128 C 0.08574(13) 0.5296(2) 0.13520(7) 0.0330(7) Uani 1 1 d . . .
H128 H 0.1096 0.5615 0.1247 0.04 Uiso 1 1 calc R . .
C129 C 0.05010(14) 0.5687(2) 0.15212(8) 0.0435(9) Uani 1 1 d . . .
H129 H 0.0502 0.6273 0.1535 0.052 Uiso 1 1 calc R . .
C130 C 0.01438(14) 0.5224(3) 0.16694(8) 0.0491(10) Uani 1 1 d . . .
H130 H -0.0108 0.5493 0.178 0.059 Uiso 1 1 calc R . .
C131 C 0.01533(14) 0.4374(3) 0.16565(7) 0.0444(9) Uani 1 1 d . . .
H131 H -0.0088 0.4058 0.176 0.053 Uiso 1 1 calc R . .
C132 C 0.05161(12) 0.3981(2) 0.14923(7) 0.0335(7) Uani 1 1 d . . .
H132 H 0.0526 0.3395 0.1487 0.04 Uiso 1 1 calc R . .
C133 C 0.13005(12) 0.50605(18) 0.07052(6) 0.0234(6) Uani 1 1 d . . .
C134 C 0.07030(13) 0.5005(2) 0.05909(7) 0.0415(9) Uani 1 1 d . . .
H134 H 0.0485 0.4567 0.0655 0.05 Uiso 1 1 calc R . .
C135 C 0.04187(14) 0.5579(2) 0.03845(8) 0.0510(10) Uani 1 1 d . . .
H135 H 0.0008 0.5523 0.0313 0.061 Uiso 1 1 calc R . .
C136 C 0.07046(14) 0.6221(2) 0.02791(7) 0.0367(8) Uani 1 1 d . . .
C137 C 0.13003(14) 0.6274(2) 0.03875(7) 0.0372(8) Uani 1 1 d . . .
H137 H 0.1517 0.6705 0.0318 0.045 Uiso 1 1 calc R . .
C138 C 0.15916(13) 0.57099(19) 0.05968(7) 0.0306(7) Uani 1 1 d . . .
H138 H 0.2002 0.577 0.0668 0.037 Uiso 1 1 calc R . .
C139 C 0.03892(16) 0.6852(3) 0.00569(8) 0.0553(11) Uani 1 1 d . . .
H13A H 0.0113 0.6568 -0.0102 0.083 Uiso 1 1 calc R . .
H13B H 0.0676 0.7157 -0.0033 0.083 Uiso 1 1 calc R . .
H13C H 0.0175 0.7238 0.0162 0.083 Uiso 1 1 calc R . .
C140 C 0.18539(11) 0.34351(17) 0.20144(6) 0.0208(6) Uani 1 1 d . . .
C141 C 0.17028(12) 0.28983(18) 0.22278(6) 0.0250(6) Uani 1 1 d . . .
H141 H 0.1756 0.232 0.2208 0.03 Uiso 1 1 calc R . .
C142 C 0.14763(13) 0.3193(2) 0.24675(7) 0.0326(7) Uani 1 1 d . . .
H142 H 0.1377 0.2819 0.2611 0.039 Uiso 1 1 calc R . .
C143 C 0.13945(14) 0.4029(2) 0.24979(7) 0.0390(8) Uani 1 1 d . . .
H143 H 0.1241 0.4233 0.2663 0.047 Uiso 1 1 calc R . .
C144 C 0.15368(14) 0.4570(2) 0.22876(8) 0.0380(8) Uani 1 1 d . . .
H144 H 0.1479 0.5147 0.2308 0.046 Uiso 1 1 calc R . .
C145 C 0.17626(12) 0.42759(19) 0.20471(7) 0.0289(7) Uani 1 1 d . . .
H145 H 0.1856 0.4653 0.1903 0.035 Uiso 1 1 calc R . .
C146 C 0.19792(12) 0.20104(17) 0.16551(6) 0.0208(6) Uani 1 1 d . . .
C147 C 0.23827(13) 0.14132(18) 0.16102(6) 0.0262(7) Uani 1 1 d . . .
H147 H 0.2785 0.1558 0.1634 0.031 Uiso 1 1 calc R . .
C148 C 0.22075(14) 0.06089(19) 0.15318(7) 0.0338(7) Uani 1 1 d . . .
H148 H 0.2489 0.0208 0.1502 0.041 Uiso 1 1 calc R . .
C149 C 0.16240(14) 0.03932(19) 0.14972(7) 0.0340(7) Uani 1 1 d . . .
H149 H 0.1502 -0.0154 0.144 0.041 Uiso 1 1 calc R . .
C150 C 0.12181(13) 0.09711(19) 0.15458(7) 0.0311(7) Uani 1 1 d . . .
H150 H 0.0818 0.082 0.1525 0.037 Uiso 1 1 calc R . .
C151 C 0.13925(12) 0.17708(18) 0.16248(6) 0.0264(7) Uani 1 1 d . . .
H151 H 0.111 0.2164 0.1659 0.032 Uiso 1 1 calc R . .
C152 C 0.33028(11) 0.27384(17) 0.20004(6) 0.0202(6) Uani 1 1 d . . .
C153 C 0.38883(12) 0.26929(18) 0.19688(7) 0.0274(7) Uani 1 1 d . . .
H153 H 0.4 0.2955 0.1801 0.033 Uiso 1 1 calc R . .
C154 C 0.43084(13) 0.22809(19) 0.21729(7) 0.0345(8) Uani 1 1 d . . .
H154 H 0.4702 0.2274 0.2144 0.041 Uiso 1 1 calc R . .
C155 C 0.41700(13) 0.18763(18) 0.24189(7) 0.0298(7) Uani 1 1 d . . .
C156 C 0.35925(13) 0.19234(18) 0.24549(6) 0.0273(7) Uani 1 1 d . . .
H156 H 0.3485 0.1661 0.2624 0.033 Uiso 1 1 calc R . .
C157 C 0.31675(12) 0.23406(17) 0.22524(6) 0.0239(6) Uani 1 1 d . . .
H157 H 0.2777 0.2357 0.2285 0.029 Uiso 1 1 calc R . .
C158 C 0.46233(14) 0.1400(2) 0.26397(8) 0.0442(9) Uani 1 1 d . . .
H15A H 0.4589 0.081 0.2591 0.066 Uiso 1 1 calc R . .
H15B H 0.4558 0.1488 0.2844 0.066 Uiso 1 1 calc R . .
H15C H 0.5016 0.1594 0.2626 0.066 Uiso 1 1 calc R . .
Li1 Li 0.75742(19) 0.9716(3) 0.12497(10) 0.0221(10) Uani 1 1 d . . .
Li2 Li 0.8141(2) 0.8275(3) 0.12433(10) 0.0266(11) Uani 1 1 d . . .
Li3 Li 0.73276(19) 0.8457(3) 0.15956(10) 0.0223(10) Uani 1 1 d . . .
Li4 Li 0.6793(2) 0.9930(3) 0.15990(11) 0.0289(11) Uani 1 1 d . . .
Li5 Li 0.2383(2) 0.4816(3) 0.12205(11) 0.0271(11) Uani 1 1 d . A .
Li6 Li 0.2272(2) 0.3700(3) 0.07789(12) 0.0381(13) Uani 1 1 d . . .
Li7 Li 0.2921(2) 0.3376(3) 0.13343(10) 0.0247(11) Uani 1 1 d . A .
Li8 Li 0.2981(2) 0.4536(3) 0.17678(11) 0.0326(12) Uani 1 1 d . . .
N1 N 0.74727(9) 1.07237(13) 0.15237(5) 0.0186(5) Uani 1 1 d . . .
N2 N 0.81294(9) 0.78078(13) 0.16908(5) 0.0189(5) Uani 1 1 d . . .
N3 N 0.64288(9) 0.87101(14) 0.16041(5) 0.0204(5) Uani 1 1 d . . .
N4 N 0.77587(9) 0.91104(14) 0.08772(5) 0.0193(5) Uani 1 1 d . . .
N5 N 0.29126(10) 0.56296(14) 0.14829(5) 0.0248(5) Uani 1 1 d . A .
N6 N 0.30850(10) 0.31033(14) 0.09097(5) 0.0223(5) Uani 1 1 d . A .
N7 N 0.16378(9) 0.45214(14) 0.09140(5) 0.0233(5) Uani 1 1 d . A .
N8 N 0.29096(9) 0.31870(14) 0.17840(5) 0.0206(5) Uani 1 1 d . A .
P1 P 0.80490(3) 1.04085(4) 0.176728(15) 0.01816(15) Uani 1 1 d . . .
P2 P 0.84417(3) 0.86135(4) 0.187750(15) 0.01848(16) Uani 1 1 d . . .
P3 P 0.62649(3) 0.85229(4) 0.124177(15) 0.01742(15) Uani 1 1 d . . .
P4 P 0.70836(3) 0.87615(4) 0.079957(15) 0.01738(15) Uani 1 1 d . . .
P5 P 0.34663(3) 0.54397(5) 0.131961(17) 0.02292(17) Uani 1 1 d . A .
P6 P 0.35621(3) 0.38595(4) 0.095036(16) 0.02059(16) Uani 1 1 d . A .
P7 P 0.14036(3) 0.39153(5) 0.115564(16) 0.02206(17) Uani 1 1 d . A .
P8 P 0.21941(3) 0.30973(4) 0.170286(16) 0.01959(16) Uani 1 1 d . A .
O1_1 O 0.86768(8) 0.75567(13) 0.10890(4) 0.0297(5) Uani 1 1 d . . .
C1_1 C 0.91787(13) 0.71178(19) 0.12537(7) 0.0315(7) Uani 1 1 d . . .
H1A_1 H 0.9081 0.653 0.128 0.038 Uiso 1 1 calc R . .
H1B_1 H 0.9314 0.7368 0.1455 0.038 Uiso 1 1 calc R . .
C2_1 C 0.96477(14) 0.7196(2) 0.10639(7) 0.0407(8) Uani 1 1 d . . .
H2A_1 H 0.9953 0.7597 0.1155 0.049 Uiso 1 1 calc R . .
H2B_1 H 0.9836 0.6654 0.1045 0.049 Uiso 1 1 calc R . .
C3_1 C 0.93244(15) 0.7497(2) 0.07606(8) 0.0475(9) Uani 1 1 d . . .
H3A_1 H 0.9417 0.8083 0.0728 0.057 Uiso 1 1 calc R . .
H3B_1 H 0.9425 0.716 0.0596 0.057 Uiso 1 1 calc R . .
C4_1 C 0.86870(14) 0.7394(2) 0.07774(7) 0.0397(8) Uani 1 1 d . . .
H4A_1 H 0.8438 0.7793 0.0644 0.048 Uiso 1 1 calc R . .
H4B_1 H 0.855 0.6826 0.072 0.048 Uiso 1 1 calc R . .
O1_2 O 0.62790(8) 1.06636(13) 0.17612(4) 0.0316(5) Uani 1 1 d . . .
C1_2 C 0.56746(13) 1.0528(2) 0.17718(8) 0.0365(8) Uani 1 1 d . . .
H1A_2 H 0.5559 0.995 0.1719 0.044 Uiso 1 1 calc R . .
H1B_2 H 0.5417 1.0904 0.1632 0.044 Uiso 1 1 calc R . .
C2_2 C 0.56408(15) 1.0712(2) 0.20918(8) 0.0465(9) Uani 1 1 d . . .
H2A_2 H 0.5756 1.0225 0.2222 0.056 Uiso 1 1 calc R . .
H2B_2 H 0.524 1.0882 0.2108 0.056 Uiso 1 1 calc R . .
C3_2 C 0.60752(15) 1.1420(2) 0.21769(8) 0.0465(9) Uani 1 1 d . . .
H3A_2 H 0.5868 1.1954 0.2177 0.056 Uiso 1 1 calc R . .
H3B_2 H 0.6323 1.1329 0.2378 0.056 Uiso 1 1 calc R . .
C4_2 C 0.64417(13) 1.14069(19) 0.19335(7) 0.0291(7) Uani 1 1 d . . .
H4A_2 H 0.6359 1.1901 0.1803 0.035 Uiso 1 1 calc R . .
H4B_2 H 0.6865 1.14 0.2025 0.035 Uiso 1 1 calc R . .
O1A_3 O 0.3261(4) 0.5023(4) 0.21549(17) 0.0275(12) Uani 0.794(6) 1 d P A 3
O1B_3 O 0.3256(13) 0.4760(15) 0.2219(5) 0.025(5) Uani 0.206(6) 1 d P A 4
C1B_3 C 0.3726(8) 0.4358(9) 0.2413(3) 0.026(4) Uani 0.206(6) 1 d P A 4
H1C_3 H 0.3985 0.4081 0.2295 0.032 Uiso 0.206(6) 1 calc PR A 4
H1D_3 H 0.3574 0.3937 0.2537 0.032 Uiso 0.206(6) 1 calc PR A 4
C2B_3 C 0.4062(8) 0.5023(9) 0.2613(4) 0.044(5) Uani 0.206(6) 1 d P A 4
H2C_3 H 0.4054 0.4898 0.2826 0.053 Uiso 0.206(6) 1 calc PR A 4
H2D_3 H 0.4477 0.502 0.2591 0.053 Uiso 0.206(6) 1 calc PR A 4
C4B_3 C 0.3147(10) 0.5523(13) 0.2350(4) 0.063(7) Uani 0.206(6) 1 d P A 4
H4C_3 H 0.2865 0.5461 0.2486 0.076 Uiso 0.206(6) 1 calc PR A 4
H4D_3 H 0.3002 0.5945 0.2195 0.076 Uiso 0.206(6) 1 calc PR A 4
C3_3 C 0.38378(15) 0.5754(2) 0.25451(7) 0.0397(8) Uani 1 1 d . . .
H3A_3 H 0.3862 0.6287 0.2654 0.048 Uiso 0.794(6) 1 calc PR A 3
H3B_3 H 0.424 0.5553 0.2546 0.048 Uiso 0.794(6) 1 calc PR A 3
H3C_3 H 0.4064 0.6064 0.2418 0.048 Uiso 0.206(6) 1 calc PR A 4
H3D_3 H 0.3822 0.608 0.2728 0.048 Uiso 0.206(6) 1 calc PR A 4
C1A_3 C 0.3308(3) 0.4528(3) 0.24261(11) 0.0376(12) Uani 0.794(6) 1 d P A 3
H1A_3 H 0.3604 0.4086 0.2431 0.045 Uiso 0.794(6) 1 calc PR A 3
H1B_3 H 0.2926 0.4271 0.2436 0.045 Uiso 0.794(6) 1 calc PR A 3
C2A_3 C 0.34938(19) 0.5127(3) 0.26855(8) 0.0379(12) Uani 0.794(6) 1 d P A 3
H2A_3 H 0.3151 0.5382 0.2749 0.045 Uiso 0.794(6) 1 calc PR A 3
H2B_3 H 0.3742 0.4852 0.2861 0.045 Uiso 0.794(6) 1 calc PR A 3
C4A_3 C 0.35036(10) 0.58413(13) 0.22368(5) 0.0292(10) Uani 0.794(6) 1 d P A 3
H4A_3 H 0.3187 0.6254 0.2228 0.035 Uiso 0.794(6) 1 calc PR A 3
H4B_3 H 0.3762 0.6017 0.2099 0.035 Uiso 0.794(6) 1 calc PR A 3
O1A_4 O 0.20559(10) 0.34428(13) 0.03460(5) 0.0341(10) Uani 0.749(5) 1 d PR B 1
O1B_4 O 0.18457(10) 0.33876(13) 0.04029(5) 0.040(3) Uani 0.251(5) 1 d PR B 2
C3_4 C 0.12005(10) 0.37408(13) -0.00092(5) 0.0747(15) Uani 1 1 d R . .
H3A_4 H 0.1102 0.3825 -0.023 0.09 Uiso 0.749(5) 1 calc PR B 1
H3B_4 H 0.0906 0.4025 0.0085 0.09 Uiso 0.749(5) 1 calc PR B 1
H3C_4 H 0.0933 0.4222 -0.0027 0.09 Uiso 0.251(5) 1 calc PR B 2
H3D_4 H 0.1033 0.3337 -0.0167 0.09 Uiso 0.251(5) 1 calc PR B 2
C1A_4 C 0.18878(17) 0.2639(3) 0.02236(9) 0.0319(12) Uani 0.749(5) 1 d P B 1
H1A_4 H 0.1937 0.2216 0.0384 0.038 Uiso 0.749(5) 1 calc PR B 1
H1B_4 H 0.2123 0.2478 0.0073 0.038 Uiso 0.749(5) 1 calc PR B 1
C2A_4 C 0.12476(18) 0.2745(3) 0.00782(10) 0.0405(13) Uani 0.749(5) 1 d P B 1
H2A_4 H 0.099 0.2603 0.022 0.049 Uiso 0.749(5) 1 calc PR B 1
H2B_4 H 0.1141 0.2396 -0.0104 0.049 Uiso 0.749(5) 1 calc PR B 1
C4A_4 C 0.1790(2) 0.4022(3) 0.01169(13) 0.0428(13) Uani 0.749(5) 1 d P B 1
H4A_4 H 0.2024 0.4054 -0.0043 0.051 Uiso 0.749(5) 1 calc PR B 1
H4B_4 H 0.1777 0.4579 0.0206 0.051 Uiso 0.749(5) 1 calc PR B 1
C1B_4 C 0.1234(5) 0.3412(9) 0.0247(3) 0.035(4) Uani 0.251(5) 1 d P B 2
H1C_4 H 0.1073 0.2844 0.0224 0.042 Uiso 0.251(5) 1 calc PR B 2
H1D_4 H 0.1 0.3736 0.0366 0.042 Uiso 0.251(5) 1 calc PR B 2
C2B_4 C 0.2158(6) 0.3392(8) 0.0159(3) 0.032(3) Uani 0.251(5) 1 d P B 2
H2C_4 H 0.2144 0.2841 0.0063 0.038 Uiso 0.251(5) 1 calc PR B 2
H2D_4 H 0.2573 0.355 0.0231 0.038 Uiso 0.251(5) 1 calc PR B 2
C4B_4 C 0.1835(6) 0.4041(10) -0.0064(4) 0.041(4) Uani 0.251(5) 1 d P B 2
H4C_4 H 0.1888 0.3957 -0.0273 0.049 Uiso 0.251(5) 1 calc PR B 2
H4D_4 H 0.193 0.4618 0.0001 0.049 Uiso 0.251(5) 1 calc PR B 2
O1_5 O 0.44673(15) 0.6705(2) -0.03271(7) 0.0881(11) Uani 1 1 d . . .
C1_5 C 0.4558(2) 0.6980(3) -0.00075(9) 0.0792(15) Uani 1 1 d . . .
H1A_5 H 0.4196 0.7238 0.0033 0.095 Uiso 1 1 calc R . .
H1B_5 H 0.4656 0.6499 0.0128 0.095 Uiso 1 1 calc R . .
C2_5 C 0.50335(14) 0.7570(2) 0.00455(7) 0.0403(8) Uani 1 1 d . . .
H2A_5 H 0.4906 0.8091 0.0128 0.048 Uiso 1 1 calc R . .
H2B_5 H 0.5371 0.7346 0.0191 0.048 Uiso 1 1 calc R . .
C3_5 C 0.51931(15) 0.7717(2) -0.02396(8) 0.0468(9) Uani 1 1 d . . .
H3A_5 H 0.5559 0.7419 -0.0252 0.056 Uiso 1 1 calc R . .
H3B_5 H 0.5254 0.8314 -0.0268 0.056 Uiso 1 1 calc R . .
C4_5 C 0.46963(15) 0.7403(2) -0.04724(7) 0.0428(9) Uani 1 1 d . . .
H4A_5 H 0.4393 0.7835 -0.0529 0.051 Uiso 1 1 calc R . .
H4B_5 H 0.4835 0.7223 -0.0655 0.051 Uiso 1 1 calc R . .
O1_6 O 0.36607(17) 0.9538(2) 0.17135(7) 0.1010(13) Uani 1 1 d . . .
C1_6 C 0.3744(2) 0.9434(3) 0.14066(11) 0.0873(17) Uani 1 1 d . . .
H1A_6 H 0.3362 0.9415 0.1264 0.105 Uiso 1 1 calc R . .
H1B_6 H 0.3962 0.8919 0.1386 0.105 Uiso 1 1 calc R . .
C2_6 C 0.40918(19) 1.0181(3) 0.13478(10) 0.0675(12) Uani 1 1 d . . .
H2A_6 H 0.4514 1.0046 0.1379 0.081 Uiso 1 1 calc R . .
H2B_6 H 0.3959 1.0379 0.1139 0.081 Uiso 1 1 calc R . .
C3_6 C 0.39844(18) 1.0813(3) 0.15650(9) 0.0596(11) Uani 1 1 d . . .
H3A_6 H 0.3632 1.1146 0.1483 0.072 Uiso 1 1 calc R . .
H3B_6 H 0.4326 1.1184 0.1623 0.072 Uiso 1 1 calc R . .
C4_6 C 0.38922(18) 1.0287(2) 0.18264(8) 0.0532(10) Uani 1 1 d . . .
H4A_6 H 0.427 1.0198 0.1968 0.064 Uiso 1 1 calc R . .
H4B_6 H 0.3619 1.0565 0.1936 0.064 Uiso 1 1 calc R . .
O1A_7 O -0.2232(7) 0.2894(8) 0.0108(3) 0.140(3) Uani 0.322(6) 1 d P C 5
O1B_7 O -0.2737(3) 0.2639(4) 0.01809(16) 0.140(3) Uani 0.678(6) 1 d P C 6
C1_7 C -0.2460(3) 0.2858(4) 0.04407(15) 0.1020(18) Uani 1 1 d . . .
H1A_7 H -0.2356 0.3368 0.056 0.122 Uiso 0.322(6) 1 calc PR C 5
H1B_7 H -0.2887 0.2759 0.0412 0.122 Uiso 0.322(6) 1 calc PR C 5
H1C_7 H -0.2739 0.3034 0.0568 0.122 Uiso 0.678(6) 1 calc PR C 6
H1D_7 H -0.2196 0.3327 0.0422 0.122 Uiso 0.678(6) 1 calc PR C 6
C2_7 C -0.2130(2) 0.2168(3) 0.05722(13) 0.0904(18) Uani 1 1 d . C .
H2A_7 H -0.238 0.1783 0.0661 0.109 Uiso 1 1 calc R . .
H2B_7 H -0.18 0.2349 0.0732 0.109 Uiso 1 1 calc R . .
C3_7 C -0.1906(3) 0.1759(4) 0.0318(2) 0.152(3) Uani 1 1 d . . .
H3A_7 H -0.1491 0.1908 0.0324 0.182 Uiso 1 1 calc R C .
H3B_7 H -0.1939 0.1151 0.0329 0.182 Uiso 1 1 calc R . .
C4_7 C -0.22960(9) 0.20917(12) 0.00386(5) 0.149(4) Uani 1 1 d . C .
H4A_7 H -0.215 0.1952 -0.0146 0.179 Uiso 0.322(6) 1 calc PR C 5
H4B_7 H -0.2707 0.1905 0.0018 0.179 Uiso 0.322(6) 1 calc PR C 5
H4C_7 H -0.2502 0.1642 -0.0088 0.179 Uiso 0.678(6) 1 calc PR C 6
H4D_7 H -0.2073 0.243 -0.0082 0.179 Uiso 0.678(6) 1 calc PR C 6
O4_8 O -0.10486(9) 0.35624(12) 0.07588(5) 0.0559(7) Uani 1 1 d R . .
C1_8 C -0.11864(9) 0.38178(12) 0.10396(5) 0.0550(10) Uani 1 1 d R . .
H1A_8 H -0.0876 0.3638 0.1209 0.066 Uiso 1 1 calc R . .
H1B_8 H -0.1563 0.3573 0.1065 0.066 Uiso 1 1 calc R . .
C2_8 C -0.1228(2) 0.4732(2) 0.10311(9) 0.0632(12) Uani 1 1 d . . .
H2A_8 H -0.1636 0.4916 0.0956 0.076 Uiso 1 1 calc R . .
H2B_8 H -0.1082 0.4974 0.1233 0.076 Uiso 1 1 calc R . .
C3_8 C -0.0846(2) 0.4960(3) 0.08183(11) 0.0740(13) Uani 1 1 d . . .
H3A_8 H -0.0428 0.4966 0.0919 0.089 Uiso 1 1 calc R . .
H3B_8 H -0.0954 0.5507 0.0726 0.089 Uiso 1 1 calc R . .
C4_8 C -0.0973(2) 0.4274(3) 0.05880(9) 0.0612(11) Uani 1 1 d . . .
H4A_8 H -0.1333 0.4393 0.0437 0.073 Uiso 1 1 calc R . .
H4B_8 H -0.0642 0.42 0.0483 0.073 Uiso 1 1 calc R . .
O1_9 O 0.08594(13) -0.13404(19) 0.10700(7) 0.0725(8) Uani 1 1 d . . .
C1_9 C 0.0911(2) -0.0969(3) 0.07942(11) 0.0904(16) Uani 1 1 d . . .
H1A_9 H 0.0834 -0.0368 0.08 0.108 Uiso 1 1 calc R . .
H1B_9 H 0.0624 -0.1215 0.0627 0.108 Uiso 1 1 calc R . .
C2_9 C 0.1523(3) -0.1119(4) 0.07482(17) 0.131(3) Uani 1 1 d . . .
H2A_9 H 0.1774 -0.0627 0.0805 0.157 Uiso 1 1 calc R . .
H2B_9 H 0.1526 -0.1267 0.0537 0.157 Uiso 1 1 calc R . .
C3_9 C 0.1723(2) -0.1845(4) 0.09607(13) 0.0957(18) Uani 1 1 d . . .
H3A_9 H 0.1858 -0.2314 0.0852 0.115 Uiso 1 1 calc R . .
H3B_9 H 0.2042 -0.1678 0.1128 0.115 Uiso 1 1 calc R . .
C4_9 C 0.1192(2) -0.2060(3) 0.10704(11) 0.0744(13) Uani 1 1 d . . .
H4A_9 H 0.0965 -0.2482 0.0938 0.089 Uiso 1 1 calc R . .
H4B_9 H 0.1296 -0.2288 0.1277 0.089 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 P2 1.672(3) . ?
C1 P1 1.679(3) . ?
C1 Li1 2.188(5) . ?
C1 Li3 2.204(5) . ?
C2 C7 1.395(4) . ?
C2 C3 1.397(4) . ?
C2 P1 1.837(3) . ?
C3 C4 1.392(4) . ?
C3 H3 0.95 . ?
C4 C5 1.384(4) . ?
C4 H4 0.95 . ?
C5 C6 1.378(4) . ?
C5 H5 0.95 . ?
C6 C7 1.381(4) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C13 1.394(4) . ?
C8 C9 1.397(4) . ?
C8 P1 1.829(3) . ?
C9 C10 1.390(4) . ?
C9 H9 0.95 . ?
C10 C11 1.368(4) . ?
C10 H10 0.95 . ?
C11 C12 1.381(4) . ?
C11 H11 0.95 . ?
C12 C13 1.393(4) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.400(4) . ?
C14 N1 1.401(3) . ?
C14 C19 1.402(4) . ?
C15 C16 1.375(4) . ?
C15 H15 0.95 . ?
C16 C17 1.382(4) . ?
C16 H16 0.95 . ?
C17 C18 1.376(4) . ?
C17 C20 1.514(4) . ?
C18 C19 1.388(4) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.395(4) . ?
C21 C26 1.396(4) . ?
C21 P2 1.823(3) . ?
C22 C23 1.388(4) . ?
C22 H22 0.95 . ?
C23 C24 1.382(4) . ?
C23 H23 0.95 . ?
C24 C25 1.381(4) . ?
C24 H24 0.95 . ?
C25 C26 1.387(4) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C32 1.395(4) . ?
C27 C28 1.398(4) . ?
C27 P2 1.840(3) . ?
C28 C29 1.383(4) . ?
C28 H28 0.95 . ?
C29 C30 1.374(4) . ?
C29 H29 0.95 . ?
C30 C31 1.377(4) . ?
C30 H30 0.95 . ?
C31 C32 1.391(4) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 C38 1.398(4) . ?
C33 C34 1.402(4) . ?
C33 N2 1.406(3) . ?
C34 C35 1.385(4) . ?
C34 H34 0.95 . ?
C35 C36 1.382(4) . ?
C35 H35 0.95 . ?
C36 C37 1.392(4) . ?
C36 C39 1.508(4) . ?
C37 C38 1.386(4) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 P4 1.672(3) . ?
C40 P3 1.674(3) . ?
C40 Li1 2.173(5) . ?
C40 Li3 2.204(5) . ?
C41 C46 1.396(4) . ?
C41 C42 1.398(4) . ?
C41 P3 1.833(3) . ?
C42 C43 1.381(4) . ?
C42 H42 0.95 . ?
C43 C44 1.379(5) . ?
C43 H43 0.95 . ?
C44 C45 1.378(4) . ?
C44 H44 0.95 . ?
C45 C46 1.382(4) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C47 C48 1.391(4) . ?
C47 C52 1.400(4) . ?
C47 P3 1.827(3) . ?
C48 C49 1.389(4) . ?
C48 H48 0.95 . ?
C49 C50 1.384(4) . ?
C49 H49 0.95 . ?
C50 C51 1.379(4) . ?
C50 H50 0.95 . ?
C51 C52 1.377(4) . ?
C51 H51 0.95 . ?
C52 H52 0.95 . ?
C53 C54 1.399(4) . ?
C53 C58 1.402(4) . ?
C53 N3 1.405(3) . ?
C54 C55 1.385(4) . ?
C54 H54 0.95 . ?
C55 C56 1.385(4) . ?
C55 H55 0.95 . ?
C56 C57 1.390(4) . ?
C56 C59 1.512(4) . ?
C57 C58 1.386(4) . ?
C57 H57 0.95 . ?
C58 H58 0.95 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 C61 1.392(4) . ?
C60 C65 1.397(4) . ?
C60 P4 1.820(3) . ?
C61 C62 1.388(4) . ?
C61 H61 0.95 . ?
C62 C63 1.379(4) . ?
C62 H62 0.95 . ?
C63 C64 1.384(4) . ?
C63 H63 0.95 . ?
C64 C65 1.381(4) . ?
C64 H64 0.95 . ?
C65 H65 0.95 . ?
C66 C71 1.391(4) . ?
C66 C67 1.395(4) . ?
C66 P4 1.833(3) . ?
C67 C68 1.379(4) . ?
C67 H67 0.95 . ?
C68 C69 1.382(4) . ?
C68 H68 0.95 . ?
C69 C70 1.386(4) . ?
C69 H69 0.95 . ?
C70 C71 1.384(4) . ?
C70 H70 0.95 . ?
C71 H71 0.95 . ?
C72 C77 1.397(4) . ?
C72 C73 1.398(4) . ?
C72 N4 1.405(3) . ?
C73 C74 1.385(4) . ?
C73 H73 0.95 . ?
C74 C75 1.371(5) . ?
C74 H74 0.95 . ?
C75 C76 1.389(5) . ?
C75 C78 1.512(5) . ?
C76 C77 1.381(4) . ?
C76 H76 0.95 . ?
C77 H77 0.95 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C80 P5 1.670(3) . ?
C80 P6 1.670(3) . ?
C80 Li7 2.181(5) . ?
C80 Li5 2.230(5) . ?
C81 C86 1.387(4) . ?
C81 C82 1.398(4) . ?
C81 P5 1.840(3) . ?
C82 C83 1.390(4) . ?
C82 H82 0.95 . ?
C83 C84 1.370(4) . ?
C83 H83 0.95 . ?
C84 C85 1.385(4) . ?
C84 H84 0.95 . ?
C85 C86 1.380(4) . ?
C85 H85 0.95 . ?
C86 H86 0.95 . ?
C87 C88 1.395(4) . ?
C87 C92 1.398(4) . ?
C87 P5 1.821(3) . ?
C88 C89 1.392(4) . ?
C88 H88 0.95 . ?
C89 C90 1.384(4) . ?
C89 H89 0.95 . ?
C90 C91 1.382(4) . ?
C90 H90 0.95 . ?
C91 C92 1.379(4) . ?
C91 H91 0.95 . ?
C92 H92 0.95 . ?
C93 N5 1.400(4) . ?
C93 C94 1.401(4) . ?
C93 C98 1.402(4) . ?
C94 C95 1.383(4) . ?
C94 H94 0.95 . ?
C95 C96 1.393(4) . ?
C95 H95 0.95 . ?
C96 C97 1.389(4) . ?
C96 C99 1.506(4) . ?
C97 C98 1.377(4) . ?
C97 H97 0.95 . ?
C98 H98 0.95 . ?
C99 H99A 0.98 . ?
C99 H99B 0.98 . ?
C99 H99C 0.98 . ?
C100 C105 1.389(4) . ?
C100 C101 1.392(4) . ?
C100 P6 1.839(3) . ?
C101 C102 1.382(4) . ?
C101 H101 0.95 . ?
C102 C103 1.375(6) . ?
C102 H102 0.95 . ?
C103 C104 1.379(6) . ?
C103 H103 0.95 . ?
C104 C105 1.391(4) . ?
C104 H104 0.95 . ?
C105 H105 0.95 . ?
C106 C107 1.388(4) . ?
C106 C111 1.398(4) . ?
C106 P6 1.825(3) . ?
C107 C108 1.387(5) . ?
C107 H107 0.95 . ?
C108 C109 1.380(5) . ?
C108 H108 0.95 . ?
C109 C110 1.368(5) . ?
C109 H109 0.95 . ?
C110 C111 1.382(4) . ?
C110 H110 0.95 . ?
C111 H111 0.95 . ?
C112 C117 1.395(4) . ?
C112 C113 1.401(4) . ?
C112 N6 1.404(3) . ?
C113 C114 1.381(4) . ?
C113 H113 0.95 . ?
C114 C115 1.390(4) . ?
C114 H114 0.95 . ?
C115 C116 1.386(4) . ?
C115 C118 1.513(4) . ?
C116 C117 1.394(4) . ?
C116 H116 0.95 . ?
C117 H117 0.95 . ?
C118 H11A 0.98 . ?
C118 H11B 0.98 . ?
C118 H11C 0.98 . ?
C120 P7 1.670(3) . ?
C120 P8 1.677(3) . ?
C120 Li7 2.191(5) . ?
C120 Li5 2.222(6) . ?
C121 C126 1.396(4) . ?
C121 C122 1.406(4) . ?
C121 P7 1.839(3) . ?
C122 C123 1.384(4) . ?
C122 H122 0.95 . ?
C123 C124 1.382(5) . ?
C123 H123 0.95 . ?
C124 C125 1.381(5) . ?
C124 H124 0.95 . ?
C125 C126 1.377(4) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C127 C132 1.393(4) . ?
C127 C128 1.394(4) . ?
C127 P7 1.826(3) . ?
C128 C129 1.388(4) . ?
C128 H128 0.95 . ?
C129 C130 1.388(5) . ?
C129 H129 0.95 . ?
C130 C131 1.376(5) . ?
C130 H130 0.95 . ?
C131 C132 1.385(4) . ?
C131 H131 0.95 . ?
C132 H132 0.95 . ?
C133 C134 1.388(4) . ?
C133 C138 1.391(4) . ?
C133 N7 1.407(3) . ?
C134 C135 1.389(4) . ?
C134 H134 0.95 . ?
C135 C136 1.370(5) . ?
C135 H135 0.95 . ?
C136 C137 1.379(4) . ?
C136 C139 1.517(4) . ?
C137 C138 1.392(4) . ?
C137 H137 0.95 . ?
C138 H138 0.95 . ?
C139 H13A 0.98 . ?
C139 H13B 0.98 . ?
C139 H13C 0.98 . ?
C140 C145 1.389(4) . ?
C140 C141 1.395(4) . ?
C140 P8 1.833(3) . ?
C141 C142 1.382(4) . ?
C141 H141 0.95 . ?
C142 C143 1.377(5) . ?
C142 H142 0.95 . ?
C143 C144 1.382(5) . ?
C143 H143 0.95 . ?
C144 C145 1.384(4) . ?
C144 H144 0.95 . ?
C145 H145 0.95 . ?
C146 C147 1.390(4) . ?
C146 C151 1.400(4) . ?
C146 P8 1.830(3) . ?
C147 C148 1.389(4) . ?
C147 H147 0.95 . ?
C148 C149 1.381(4) . ?
C148 H148 0.95 . ?
C149 C150 1.378(4) . ?
C149 H149 0.95 . ?
C150 C151 1.382(4) . ?
C150 H150 0.95 . ?
C151 H151 0.95 . ?
C152 C153 1.400(4) . ?
C152 C157 1.400(4) . ?
C152 N8 1.404(3) . ?
C153 C154 1.378(4) . ?
C153 H153 0.95 . ?
C154 C155 1.385(4) . ?
C154 H154 0.95 . ?
C155 C156 1.387(4) . ?
C155 C158 1.513(4) . ?
C156 C157 1.385(4) . ?
C156 H156 0.95 . ?
C157 H157 0.95 . ?
C158 H15A 0.98 . ?
C158 H15B 0.98 . ?
C158 H15C 0.98 . ?
Li1 N4 2.069(5) . ?
Li1 N1 2.091(5) . ?
Li1 P4 2.632(4) . ?
Li1 P1 2.637(4) . ?
Li1 Li4 2.658(7) . ?
Li1 Li2 2.681(7) . ?
Li1 Li3 2.699(6) . ?
Li2 O1_1 1.934(5) . ?
Li2 N2 2.169(5) . ?
Li2 N4 2.188(5) . ?
Li2 Li3 2.722(6) . ?
Li2 P2 2.873(5) . ?
Li2 P4 2.960(5) . ?
Li3 N2 2.111(5) . ?
Li3 N3 2.139(5) . ?
Li3 P2 2.666(4) . ?
Li3 P3 2.670(4) . ?
Li3 Li4 2.688(7) . ?
Li4 O1_2 1.931(5) . ?
Li4 N1 2.117(5) . ?
Li4 N3 2.149(5) . ?
Li4 P3 2.920(5) . ?
Li4 P1 2.974(5) . ?
Li5 N5 2.021(5) . ?
Li5 N7 2.053(5) . ?
Li5 Li8 2.632(7) . ?
Li5 Li7 2.646(7) . ?
Li5 P5 2.669(5) . ?
Li5 Li6 2.669(7) . ?
Li5 P7 2.673(5) . ?
Li6 O1B_4 1.864(5) . ?
Li6 O1A_4 1.971(6) . ?
Li6 N6 2.102(6) . ?
Li6 N7 2.163(6) . ?
Li6 Li7 2.718(7) . ?
Li6 P7 2.913(6) . ?
Li6 P6 2.960(5) . ?
Li7 N8 2.066(5) . ?
Li7 N6 2.082(5) . ?
Li7 P6 2.625(5) . ?
Li7 P8 2.639(5) . ?
Li7 Li8 2.701(7) . ?
Li8 O1A_3 1.916(10) . ?
Li8 O1B_3 2.05(3) . ?
Li8 N5 2.178(6) . ?
Li8 N8 2.191(6) . ?
Li8 P5 2.906(5) . ?
Li8 P8 2.940(5) . ?
N1 P1 1.641(2) . ?
N2 P2 1.643(2) . ?
N3 P3 1.639(2) . ?
N4 P4 1.641(2) . ?
N5 P5 1.637(2) . ?
N6 P6 1.638(2) . ?
N7 P7 1.641(2) . ?
N8 P8 1.639(2) . ?
O1_1 C4_1 1.441(3) . ?
O1_1 C1_1 1.443(3) . ?
C1_1 C2_1 1.522(4) . ?
C1_1 H1A_1 0.99 . ?
C1_1 H1B_1 0.99 . ?
C2_1 C3_1 1.511(5) . ?
C2_1 H2A_1 0.99 . ?
C2_1 H2B_1 0.99 . ?
C3_1 C4_1 1.509(5) . ?
C3_1 H3A_1 0.99 . ?
C3_1 H3B_1 0.99 . ?
C4_1 H4A_1 0.99 . ?
C4_1 H4B_1 0.99 . ?
O1_2 C1_2 1.433(3) . ?
O1_2 C4_2 1.443(3) . ?
C1_2 C2_2 1.497(5) . ?
C1_2 H1A_2 0.99 . ?
C1_2 H1B_2 0.99 . ?
C2_2 C3_2 1.526(5) . ?
C2_2 H2A_2 0.99 . ?
C2_2 H2B_2 0.99 . ?
C3_2 C4_2 1.521(4) . ?
C3_2 H3A_2 0.99 . ?
C3_2 H3B_2 0.99 . ?
C4_2 H4A_2 0.99 . ?
C4_2 H4B_2 0.99 . ?
O1A_3 C1A_3 1.453(6) . ?
O1A_3 C4A_3 1.458(7) . ?
O1B_3 C4B_3 1.41(3) . ?
O1B_3 C1B_3 1.42(3) . ?
C1B_3 C2B_3 1.52(2) . ?
C1B_3 H1C_3 0.99 . ?
C1B_3 H1D_3 0.99 . ?
C2B_3 C3_3 1.305(15) . ?
C2B_3 H2C_3 0.99 . ?
C2B_3 H2D_3 0.99 . ?
C4B_3 C3_3 1.72(2) . ?
C4B_3 H4C_3 0.99 . ?
C4B_3 H4D_3 0.99 . ?
C3_3 C4A_3 1.465(4) . ?
C3_3 C2A_3 1.509(5) . ?
C3_3 H3A_3 0.99 . ?
C3_3 H3B_3 0.99 . ?
C3_3 H3C_3 0.99 . ?
C3_3 H3D_3 0.99 . ?
C1A_3 C2A_3 1.519(6) . ?
C1A_3 H1A_3 0.99 . ?
C1A_3 H1B_3 0.99 . ?
C2A_3 H2A_3 0.99 . ?
C2A_3 H2B_3 0.99 . ?
C4A_3 H4A_3 0.99 . ?
C4A_3 H4B_3 0.99 . ?
O1A_4 C1A_4 1.437(5) . ?
O1A_4 C4A_4 1.443(5) . ?
O1B_4 C2B_4 1.437(14) . ?
O1B_4 C1B_4 1.460(11) . ?
C3_4 C1B_4 1.265(13) . ?
C3_4 C4A_4 1.452(5) . ?
C3_4 C4B_4 1.619(15) . ?
C3_4 C2A_4 1.658(5) . ?
C3_4 H3A_4 0.99 . ?
C3_4 H3B_4 0.99 . ?
C3_4 H3C_4 0.99 . ?
C3_4 H3D_4 0.99 . ?
C1A_4 C2A_4 1.515(5) . ?
C1A_4 H1A_4 0.99 . ?
C1A_4 H1B_4 0.99 . ?
C2A_4 H2A_4 0.99 . ?
C2A_4 H2B_4 0.99 . ?
C4A_4 H4A_4 0.99 . ?
C4A_4 H4B_4 0.99 . ?
C1B_4 H1C_4 0.99 . ?
C1B_4 H1D_4 0.99 . ?
C2B_4 C4B_4 1.546(19) . ?
C2B_4 H2C_4 0.99 . ?
C2B_4 H2D_4 0.99 . ?
C4B_4 H4C_4 0.99 . ?
C4B_4 H4D_4 0.99 . ?
O1_5 C4_5 1.460(4) . ?
O1_5 C1_5 1.489(5) . ?
C1_5 C2_5 1.445(5) . ?
C1_5 H1A_5 0.99 . ?
C1_5 H1B_5 0.99 . ?
C2_5 C3_5 1.433(4) . ?
C2_5 H2A_5 0.99 . ?
C2_5 H2B_5 0.99 . ?
C3_5 C4_5 1.491(5) . ?
C3_5 H3A_5 0.99 . ?
C3_5 H3B_5 0.99 . ?
C4_5 H4A_5 0.99 . ?
C4_5 H4B_5 0.99 . ?
O1_6 C4_6 1.383(5) . ?
O1_6 C1_6 1.451(5) . ?
C1_6 C2_6 1.506(6) . ?
C1_6 H1A_6 0.99 . ?
C1_6 H1B_6 0.99 . ?
C2_6 C3_6 1.474(6) . ?
C2_6 H2A_6 0.99 . ?
C2_6 H2B_6 0.99 . ?
C3_6 C4_6 1.507(5) . ?
C3_6 H3A_6 0.99 . ?
C3_6 H3B_6 0.99 . ?
C4_6 H4A_6 0.99 . ?
C4_6 H4B_6 0.99 . ?
O1A_7 C4_7 1.338(13) . ?
O1A_7 C1_7 1.694(18) . ?
O1B_7 C1_7 1.276(7) . ?
O1B_7 C4_7 1.586(9) . ?
C1_7 C2_7 1.418(7) . ?
C1_7 H1A_7 0.99 . ?
C1_7 H1B_7 0.99 . ?
C1_7 H1C_7 0.99 . ?
C1_7 H1D_7 0.99 . ?
C2_7 C3_7 1.506(8) . ?
C2_7 H2A_7 0.99 . ?
C2_7 H2B_7 0.99 . ?
C3_7 C4_7 1.505(8) . ?
C3_7 H3A_7 0.99 . ?
C3_7 H3B_7 0.99 . ?
C4_7 H4A_7 0.99 . ?
C4_7 H4B_7 0.99 . ?
C4_7 H4C_7 0.99 . ?
C4_7 H4D_7 0.99 . ?
O4_8 C4_8 1.417(4) . ?
O4_8 C1_8 1.4332 . ?
C1_8 C2_8 1.482(4) . ?
C1_8 H1A_8 0.99 . ?
C1_8 H1B_8 0.99 . ?
C2_8 C3_8 1.480(6) . ?
C2_8 H2A_8 0.99 . ?
C2_8 H2B_8 0.99 . ?
C3_8 C4_8 1.512(6) . ?
C3_8 H3A_8 0.99 . ?
C3_8 H3B_8 0.99 . ?
C4_8 H4A_8 0.99 . ?
C4_8 H4B_8 0.99 . ?
O1_9 C4_9 1.398(5) . ?
O1_9 C1_9 1.413(5) . ?
C1_9 C2_9 1.500(7) . ?
C1_9 H1A_9 0.99 . ?
C1_9 H1B_9 0.99 . ?
C2_9 C3_9 1.532(8) . ?
C2_9 H2A_9 0.99 . ?
C2_9 H2B_9 0.99 . ?
C3_9 C4_9 1.462(7) . ?
C3_9 H3A_9 0.99 . ?
C3_9 H3B_9 0.99 . ?
C4_9 H4A_9 0.99 . ?
C4_9 H4B_9 0.99 . ?

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
P2 C1 P1 131.55(16) . . ?
P2 C1 Li1 138.74(19) . . ?
P1 C1 Li1 84.90(16) . . ?
P2 C1 Li3 85.77(16) . . ?
P1 C1 Li3 134.56(19) . . ?
Li1 C1 Li3 75.84(18) . . ?
C7 C2 C3 118.0(3) . . ?
C7 C2 P1 115.8(2) . . ?
C3 C2 P1 126.2(2) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C13 C8 C9 118.2(2) . . ?
C13 C8 P1 122.8(2) . . ?
C9 C8 P1 118.6(2) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120 . . ?
C12 C11 H11 120 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.5(3) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C15 C14 N1 117.3(2) . . ?
C15 C14 C19 116.0(3) . . ?
N1 C14 C19 126.7(2) . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 122.4(3) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 116.4(3) . . ?
C18 C17 C20 121.5(3) . . ?
C16 C17 C20 122.0(3) . . ?
C17 C18 C19 122.5(3) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.4(2) . . ?
C22 C21 P2 122.7(2) . . ?
C26 C21 P2 118.3(2) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C27 C28 117.7(2) . . ?
C32 C27 P2 126.5(2) . . ?
C28 C27 P2 115.7(2) . . ?
C29 C28 C27 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120 . . ?
C28 C29 H29 120 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120 . . ?
C31 C30 H30 120 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.5(3) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C38 C33 C34 115.9(3) . . ?
C38 C33 N2 118.1(2) . . ?
C34 C33 N2 126.0(2) . . ?
C35 C34 C33 121.5(3) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 C34 122.2(3) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C37 116.8(3) . . ?
C35 C36 C39 121.2(3) . . ?
C37 C36 C39 122.1(3) . . ?
C38 C37 C36 121.5(3) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C33 122.0(3) . . ?
C37 C38 H38 119 . . ?
C33 C38 H38 119 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P4 C40 P3 131.41(16) . . ?
P4 C40 Li1 85.37(16) . . ?
P3 C40 Li1 138.45(19) . . ?
P4 C40 Li3 133.97(18) . . ?
P3 C40 Li3 85.91(16) . . ?
Li1 C40 Li3 76.17(18) . . ?
C46 C41 C42 117.3(3) . . ?
C46 C41 P3 117.1(2) . . ?
C42 C41 P3 125.5(2) . . ?
C43 C42 C41 121.0(3) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C45 C46 C41 121.5(3) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
C48 C47 C52 117.9(3) . . ?
C48 C47 P3 121.2(2) . . ?
C52 C47 P3 120.6(2) . . ?
C49 C48 C47 120.8(3) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 120 . . ?
C48 C49 H49 120 . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120 . . ?
C50 C51 H51 120 . . ?
C51 C52 C47 121.3(3) . . ?
C51 C52 H52 119.3 . . ?
C47 C52 H52 119.3 . . ?
C54 C53 C58 116.3(2) . . ?
C54 C53 N3 117.5(2) . . ?
C58 C53 N3 126.1(2) . . ?
C55 C54 C53 121.6(3) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C56 122.0(3) . . ?
C54 C55 H55 119 . . ?
C56 C55 H55 119 . . ?
C55 C56 C57 116.6(3) . . ?
C55 C56 C59 121.4(3) . . ?
C57 C56 C59 121.9(3) . . ?
C58 C57 C56 122.0(3) . . ?
C58 C57 H57 119 . . ?
C56 C57 H57 119 . . ?
C57 C58 C53 121.3(3) . . ?
C57 C58 H58 119.3 . . ?
C53 C58 H58 119.3 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 117.9(2) . . ?
C61 C60 P4 123.0(2) . . ?
C65 C60 P4 118.5(2) . . ?
C62 C61 C60 120.9(3) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C63 C62 C61 120.1(3) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 119.8(3) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 120.0(3) . . ?
C65 C64 H64 120 . . ?
C63 C64 H64 120 . . ?
C64 C65 C60 121.2(3) . . ?
C64 C65 H65 119.4 . . ?
C60 C65 H65 119.4 . . ?
C71 C66 C67 117.4(3) . . ?
C71 C66 P4 127.7(2) . . ?
C67 C66 P4 114.8(2) . . ?
C68 C67 C66 122.2(3) . . ?
C68 C67 H67 118.9 . . ?
C66 C67 H67 118.9 . . ?
C67 C68 C69 119.1(3) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C68 C69 C70 120.1(3) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C71 C70 C69 119.9(3) . . ?
C71 C70 H70 120 . . ?
C69 C70 H70 120 . . ?
C70 C71 C66 121.2(3) . . ?
C70 C71 H71 119.4 . . ?
C66 C71 H71 119.4 . . ?
C77 C72 C73 116.4(3) . . ?
C77 C72 N4 117.8(2) . . ?
C73 C72 N4 125.8(2) . . ?
C74 C73 C72 121.1(3) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
C75 C74 C73 122.1(3) . . ?
C75 C74 H74 118.9 . . ?
C73 C74 H74 118.9 . . ?
C74 C75 C76 117.3(3) . . ?
C74 C75 C78 121.8(3) . . ?
C76 C75 C78 121.0(3) . . ?
C77 C76 C75 121.3(3) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C76 C77 C72 121.7(3) . . ?
C76 C77 H77 119.1 . . ?
C72 C77 H77 119.1 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
P5 C80 P6 135.16(17) . . ?
P5 C80 Li7 136.2(2) . . ?
P6 C80 Li7 84.85(17) . . ?
P5 C80 Li5 85.09(17) . . ?
P6 C80 Li5 131.93(19) . . ?
Li7 C80 Li5 73.72(19) . . ?
C86 C81 C82 118.0(3) . . ?
C86 C81 P5 116.4(2) . . ?
C82 C81 P5 125.6(2) . . ?
C83 C82 C81 120.5(3) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C84 C83 C82 120.3(3) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 120.1(3) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C86 C85 C84 119.5(3) . . ?
C86 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
C85 C86 C81 121.6(3) . . ?
C85 C86 H86 119.2 . . ?
C81 C86 H86 119.2 . . ?
C88 C87 C92 118.0(3) . . ?
C88 C87 P5 119.6(2) . . ?
C92 C87 P5 122.1(2) . . ?
C89 C88 C87 121.0(3) . . ?
C89 C88 H88 119.5 . . ?
C87 C88 H88 119.5 . . ?
C90 C89 C88 119.8(3) . . ?
C90 C89 H89 120.1 . . ?
C88 C89 H89 120.1 . . ?
C91 C90 C89 119.8(3) . . ?
C91 C90 H90 120.1 . . ?
C89 C90 H90 120.1 . . ?
C92 C91 C90 120.5(3) . . ?
C92 C91 H91 119.8 . . ?
C90 C91 H91 119.8 . . ?
C91 C92 C87 121.0(3) . . ?
C91 C92 H92 119.5 . . ?
C87 C92 H92 119.5 . . ?
N5 C93 C94 126.8(3) . . ?
N5 C93 C98 116.6(3) . . ?
C94 C93 C98 116.5(3) . . ?
C95 C94 C93 121.3(3) . . ?
C95 C94 H94 119.3 . . ?
C93 C94 H94 119.3 . . ?
C94 C95 C96 121.5(3) . . ?
C94 C95 H95 119.2 . . ?
C96 C95 H95 119.2 . . ?
C97 C96 C95 117.3(3) . . ?
C97 C96 C99 121.5(3) . . ?
C95 C96 C99 121.2(3) . . ?
C98 C97 C96 121.5(3) . . ?
C98 C97 H97 119.3 . . ?
C96 C97 H97 119.3 . . ?
C97 C98 C93 121.8(3) . . ?
C97 C98 H98 119.1 . . ?
C93 C98 H98 119.1 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C105 C100 C101 118.4(3) . . ?
C105 C100 P6 124.3(2) . . ?
C101 C100 P6 117.2(2) . . ?
C102 C101 C100 121.3(3) . . ?
C102 C101 H101 119.3 . . ?
C100 C101 H101 119.3 . . ?
C103 C102 C101 119.5(3) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 120.3(3) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C103 C104 C105 120.1(4) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C100 C105 C104 120.3(3) . . ?
C100 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
C107 C106 C111 117.6(3) . . ?
C107 C106 P6 122.2(2) . . ?
C111 C106 P6 120.1(2) . . ?
C108 C107 C106 120.9(3) . . ?
C108 C107 H107 119.5 . . ?
C106 C107 H107 119.5 . . ?
C109 C108 C107 120.3(3) . . ?
C109 C108 H108 119.8 . . ?
C107 C108 H108 119.8 . . ?
C110 C109 C108 119.6(3) . . ?
C110 C109 H109 120.2 . . ?
C108 C109 H109 120.2 . . ?
C109 C110 C111 120.4(3) . . ?
C109 C110 H110 119.8 . . ?
C111 C110 H110 119.8 . . ?
C110 C111 C106 121.1(3) . . ?
C110 C111 H111 119.4 . . ?
C106 C111 H111 119.4 . . ?
C117 C112 C113 116.2(3) . . ?
C117 C112 N6 126.5(2) . . ?
C113 C112 N6 117.3(2) . . ?
C114 C113 C112 122.6(3) . . ?
C114 C113 H113 118.7 . . ?
C112 C113 H113 118.7 . . ?
C113 C114 C115 120.9(3) . . ?
C113 C114 H114 119.6 . . ?
C115 C114 H114 119.6 . . ?
C116 C115 C114 117.3(3) . . ?
C116 C115 C118 122.0(3) . . ?
C114 C115 C118 120.8(3) . . ?
C115 C116 C117 122.0(3) . . ?
C115 C116 H116 119 . . ?
C117 C116 H116 119 . . ?
C116 C117 C112 121.0(3) . . ?
C116 C117 H117 119.5 . . ?
C112 C117 H117 119.5 . . ?
C115 C118 H11A 109.5 . . ?
C115 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
C115 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
P7 C120 P8 133.87(17) . . ?
P7 C120 Li7 134.9(2) . . ?
P8 C120 Li7 84.93(16) . . ?
P7 C120 Li5 85.50(17) . . ?
P8 C120 Li5 135.64(19) . . ?
Li7 C120 Li5 73.67(19) . . ?
C126 C121 C122 117.5(3) . . ?
C126 C121 P7 117.5(2) . . ?
C122 C121 P7 125.0(2) . . ?
C123 C122 C121 120.4(3) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C124 C123 C122 120.7(3) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
C125 C124 C123 119.7(3) . . ?
C125 C124 H124 120.1 . . ?
C123 C124 H124 120.1 . . ?
C126 C125 C124 119.8(3) . . ?
C126 C125 H125 120.1 . . ?
C124 C125 H125 120.1 . . ?
C125 C126 C121 121.8(3) . . ?
C125 C126 H126 119.1 . . ?
C121 C126 H126 119.1 . . ?
C132 C127 C128 118.8(3) . . ?
C132 C127 P7 120.3(2) . . ?
C128 C127 P7 120.3(2) . . ?
C129 C128 C127 120.2(3) . . ?
C129 C128 H128 119.9 . . ?
C127 C128 H128 119.9 . . ?
C130 C129 C128 120.0(3) . . ?
C130 C129 H129 120 . . ?
C128 C129 H129 120 . . ?
C131 C130 C129 120.2(3) . . ?
C131 C130 H130 119.9 . . ?
C129 C130 H130 119.9 . . ?
C130 C131 C132 119.9(3) . . ?
C130 C131 H131 120.1 . . ?
C132 C131 H131 120.1 . . ?
C131 C132 C127 120.8(3) . . ?
C131 C132 H132 119.6 . . ?
C127 C132 H132 119.6 . . ?
C134 C133 C138 116.1(3) . . ?
C134 C133 N7 126.6(3) . . ?
C138 C133 N7 117.4(2) . . ?
C133 C134 C135 121.1(3) . . ?
C133 C134 H134 119.4 . . ?
C135 C134 H134 119.4 . . ?
C136 C135 C134 122.8(3) . . ?
C136 C135 H135 118.6 . . ?
C134 C135 H135 118.6 . . ?
C135 C136 C137 116.5(3) . . ?
C135 C136 C139 122.5(3) . . ?
C137 C136 C139 121.0(3) . . ?
C136 C137 C138 121.5(3) . . ?
C136 C137 H137 119.3 . . ?
C138 C137 H137 119.3 . . ?
C133 C138 C137 122.0(3) . . ?
C133 C138 H138 119 . . ?
C137 C138 H138 119 . . ?
C136 C139 H13A 109.5 . . ?
C136 C139 H13B 109.5 . . ?
H13A C139 H13B 109.5 . . ?
C136 C139 H13C 109.5 . . ?
H13A C139 H13C 109.5 . . ?
H13B C139 H13C 109.5 . . ?
C145 C140 C141 118.1(3) . . ?
C145 C140 P8 118.2(2) . . ?
C141 C140 P8 123.7(2) . . ?
C142 C141 C140 121.1(3) . . ?
C142 C141 H141 119.4 . . ?
C140 C141 H141 119.4 . . ?
C143 C142 C141 120.0(3) . . ?
C143 C142 H142 120 . . ?
C141 C142 H142 120 . . ?
C142 C143 C144 119.8(3) . . ?
C142 C143 H143 120.1 . . ?
C144 C143 H143 120.1 . . ?
C143 C144 C145 120.3(3) . . ?
C143 C144 H144 119.8 . . ?
C145 C144 H144 119.8 . . ?
C144 C145 C140 120.7(3) . . ?
C144 C145 H145 119.6 . . ?
C140 C145 H145 119.6 . . ?
C147 C146 C151 117.9(3) . . ?
C147 C146 P8 120.6(2) . . ?
C151 C146 P8 121.1(2) . . ?
C148 C147 C146 121.1(3) . . ?
C148 C147 H147 119.5 . . ?
C146 C147 H147 119.5 . . ?
C149 C148 C147 119.9(3) . . ?
C149 C148 H148 120.1 . . ?
C147 C148 H148 120.1 . . ?
C150 C149 C148 120.0(3) . . ?
C150 C149 H149 120 . . ?
C148 C149 H149 120 . . ?
C149 C150 C151 120.1(3) . . ?
C149 C150 H150 119.9 . . ?
C151 C150 H150 119.9 . . ?
C150 C151 C146 121.0(3) . . ?
C150 C151 H151 119.5 . . ?
C146 C151 H151 119.5 . . ?
C153 C152 C157 116.1(2) . . ?
C153 C152 N8 118.0(2) . . ?
C157 C152 N8 125.9(2) . . ?
C154 C153 C152 122.2(3) . . ?
C154 C153 H153 118.9 . . ?
C152 C153 H153 118.9 . . ?
C153 C154 C155 121.5(3) . . ?
C153 C154 H154 119.3 . . ?
C155 C154 H154 119.3 . . ?
C154 C155 C156 116.9(3) . . ?
C154 C155 C158 122.0(3) . . ?
C156 C155 C158 121.0(3) . . ?
C157 C156 C155 122.1(3) . . ?
C157 C156 H156 119 . . ?
C155 C156 H156 119 . . ?
C156 C157 C152 121.2(3) . . ?
C156 C157 H157 119.4 . . ?
C152 C157 H157 119.4 . . ?
C155 C158 H15A 109.5 . . ?
C155 C158 H15B 109.5 . . ?
H15A C158 H15B 109.5 . . ?
C155 C158 H15C 109.5 . . ?
H15A C158 H15C 109.5 . . ?
H15B C158 H15C 109.5 . . ?
N4 Li1 N1 156.9(3) . . ?
N4 Li1 C40 74.99(17) . . ?
N1 Li1 C40 120.9(2) . . ?
N4 Li1 C1 120.7(2) . . ?
N1 Li1 C1 73.92(17) . . ?
C40 Li1 C1 104.8(2) . . ?
N4 Li1 P4 38.56(10) . . ?
N1 Li1 P4 146.6(2) . . ?
C40 Li1 P4 39.28(10) . . ?
C1 Li1 P4 129.9(2) . . ?
N4 Li1 P1 144.0(2) . . ?
N1 Li1 P1 38.47(10) . . ?
C40 Li1 P1 131.6(2) . . ?
C1 Li1 P1 39.37(10) . . ?
P4 Li1 P1 168.5(2) . . ?
N4 Li1 Li4 145.5(2) . . ?
N1 Li1 Li4 51.26(15) . . ?
C40 Li1 Li4 71.01(18) . . ?
C1 Li1 Li4 74.59(18) . . ?
P4 Li1 Li4 107.14(19) . . ?
P1 Li1 Li4 68.33(15) . . ?
N4 Li1 Li2 52.97(15) . . ?
N1 Li1 Li2 142.9(2) . . ?
C40 Li1 Li2 74.94(18) . . ?
C1 Li1 Li2 69.45(17) . . ?
P4 Li1 Li2 67.70(15) . . ?
P1 Li1 Li2 104.99(18) . . ?
Li4 Li1 Li2 121.0(2) . . ?
N4 Li1 Li3 102.6(2) . . ?
N1 Li1 Li3 100.5(2) . . ?
C40 Li1 Li3 52.43(15) . . ?
C1 Li1 Li3 52.35(15) . . ?
P4 Li1 Li3 84.15(16) . . ?
P1 Li1 Li3 84.49(16) . . ?
Li4 Li1 Li3 60.24(17) . . ?
Li2 Li1 Li3 60.77(17) . . ?
O1_1 Li2 N2 104.9(2) . . ?
O1_1 Li2 N4 106.9(2) . . ?
N2 Li2 N4 147.8(3) . . ?
O1_1 Li2 Li1 151.6(3) . . ?
N2 Li2 Li1 101.3(2) . . ?
N4 Li2 Li1 49.00(15) . . ?
O1_1 Li2 Li3 148.2(3) . . ?
N2 Li2 Li3 49.57(15) . . ?
N4 Li2 Li3 98.8(2) . . ?
Li1 Li2 Li3 59.94(17) . . ?
O1_1 Li2 P2 115.4(2) . . ?
N2 Li2 P2 34.60(9) . . ?
N4 Li2 P2 128.5(2) . . ?
Li1 Li2 P2 81.18(16) . . ?
Li3 Li2 P2 56.85(13) . . ?
O1_1 Li2 P4 115.0(2) . . ?
N2 Li2 P4 124.48(19) . . ?
N4 Li2 P4 33.06(9) . . ?
Li1 Li2 P4 55.36(13) . . ?
Li3 Li2 P4 77.81(15) . . ?
P2 Li2 P4 129.39(17) . . ?
N2 Li3 N3 156.9(3) . . ?
N2 Li3 C40 122.9(2) . . ?
N3 Li3 C40 72.34(16) . . ?
N2 Li3 C1 72.89(16) . . ?
N3 Li3 C1 123.5(2) . . ?
C40 Li3 C1 103.2(2) . . ?
N2 Li3 P2 38.04(9) . . ?
N3 Li3 P2 146.6(2) . . ?
C40 Li3 P2 131.0(2) . . ?
C1 Li3 P2 38.70(10) . . ?
N2 Li3 P3 145.0(2) . . ?
N3 Li3 P3 37.84(9) . . ?
C40 Li3 P3 38.70(10) . . ?
C1 Li3 P3 131.7(2) . . ?
P2 Li3 P3 168.94(19) . . ?
N2 Li3 Li4 146.2(2) . . ?
N3 Li3 Li4 51.35(15) . . ?
C40 Li3 Li4 69.98(18) . . ?
C1 Li3 Li4 73.71(18) . . ?
P2 Li3 Li4 108.70(19) . . ?
P3 Li3 Li4 66.03(15) . . ?
N2 Li3 Li1 102.3(2) . . ?
N3 Li3 Li1 100.8(2) . . ?
C40 Li3 Li1 51.40(15) . . ?
C1 Li3 Li1 51.81(15) . . ?
P2 Li3 Li1 84.76(16) . . ?
P3 Li3 Li1 84.22(16) . . ?
Li4 Li3 Li1 59.12(17) . . ?
N2 Li3 Li2 51.46(15) . . ?
N3 Li3 Li2 145.8(2) . . ?
C40 Li3 Li2 73.63(17) . . ?
C1 Li3 Li2 68.45(17) . . ?
P2 Li3 Li2 64.43(14) . . ?
P3 Li3 Li2 108.71(18) . . ?
Li4 Li3 Li2 118.4(2) . . ?
Li1 Li3 Li2 59.29(17) . . ?
O1_2 Li4 N1 103.1(2) . . ?
O1_2 Li4 N3 106.6(2) . . ?
N1 Li4 N3 150.2(3) . . ?
O1_2 Li4 Li1 148.7(3) . . ?
N1 Li4 Li1 50.40(15) . . ?
N3 Li4 Li1 101.8(2) . . ?
O1_2 Li4 Li3 150.4(3) . . ?
N1 Li4 Li3 100.1(2) . . ?
N3 Li4 Li3 51.00(15) . . ?
Li1 Li4 Li3 60.65(17) . . ?
O1_2 Li4 P3 117.8(2) . . ?
N1 Li4 P3 129.0(2) . . ?
N3 Li4 P3 33.55(9) . . ?
Li1 Li4 P3 80.27(16) . . ?
Li3 Li4 P3 56.69(14) . . ?
O1_2 Li4 P1 113.2(2) . . ?
N1 Li4 P1 32.38(9) . . ?
N3 Li4 P1 127.3(2) . . ?
Li1 Li4 P1 55.50(13) . . ?
Li3 Li4 P1 78.46(16) . . ?
P3 Li4 P1 129.06(18) . . ?
N5 Li5 N7 152.2(3) . . ?
N5 Li5 C120 124.3(2) . . ?
N7 Li5 C120 73.65(18) . . ?
N5 Li5 C80 73.65(18) . . ?
N7 Li5 C80 125.8(2) . . ?
C120 Li5 C80 104.9(2) . . ?
N5 Li5 Li8 53.89(17) . . ?
N7 Li5 Li8 144.7(3) . . ?
C120 Li5 Li8 72.25(19) . . ?
C80 Li5 Li8 72.47(19) . . ?
N5 Li5 Li7 104.4(2) . . ?
N7 Li5 Li7 103.4(2) . . ?
C120 Li5 Li7 52.63(16) . . ?
C80 Li5 Li7 52.29(16) . . ?
Li8 Li5 Li7 61.55(19) . . ?
N5 Li5 P5 37.75(11) . . ?
N7 Li5 P5 147.7(2) . . ?
C120 Li5 P5 131.2(2) . . ?
C80 Li5 P5 38.56(11) . . ?
Li8 Li5 P5 66.48(15) . . ?
Li7 Li5 P5 84.62(17) . . ?
N5 Li5 Li6 147.1(3) . . ?
N7 Li5 Li6 52.57(17) . . ?
C120 Li5 Li6 73.0(2) . . ?
C80 Li5 Li6 74.71(19) . . ?
Li8 Li5 Li6 123.0(2) . . ?
Li7 Li5 Li6 61.50(18) . . ?
P5 Li5 Li6 109.3(2) . . ?
N5 Li5 P7 145.8(2) . . ?
N7 Li5 P7 37.85(10) . . ?
C120 Li5 P7 38.52(10) . . ?
C80 Li5 P7 132.1(2) . . ?
Li8 Li5 P7 106.9(2) . . ?
Li7 Li5 P7 84.35(17) . . ?
P5 Li5 P7 168.9(2) . . ?
Li6 Li5 P7 66.08(17) . . ?
O1B_4 Li6 O1A_4 17.81(5) . . ?
O1B_4 Li6 N6 114.8(3) . . ?
O1A_4 Li6 N6 102.9(3) . . ?
O1B_4 Li6 N7 98.9(2) . . ?
O1A_4 Li6 N7 110.9(2) . . ?
N6 Li6 N7 146.0(3) . . ?
O1B_4 Li6 Li5 145.5(3) . . ?
O1A_4 Li6 Li5 149.0(3) . . ?
N6 Li6 Li5 98.7(2) . . ?
N7 Li6 Li5 48.92(16) . . ?
O1B_4 Li6 Li7 153.1(3) . . ?
O1A_4 Li6 Li7 150.1(3) . . ?
N6 Li6 Li7 49.16(16) . . ?
N7 Li6 Li7 98.2(2) . . ?
Li5 Li6 Li7 58.83(18) . . ?
O1B_4 Li6 P7 105.2(2) . . ?
O1A_4 Li6 P7 122.6(2) . . ?
N6 Li6 P7 125.4(2) . . ?
N7 Li6 P7 33.81(10) . . ?
Li5 Li6 P7 57.02(15) . . ?
Li7 Li6 P7 78.65(17) . . ?
O1B_4 Li6 P6 126.4(3) . . ?
O1A_4 Li6 P6 109.0(2) . . ?
N6 Li6 P6 32.49(10) . . ?
N7 Li6 P6 125.9(2) . . ?
Li5 Li6 P6 78.52(17) . . ?
Li7 Li6 P6 54.88(14) . . ?
P7 Li6 P6 128.38(18) . . ?
N8 Li7 N6 157.1(3) . . ?
N8 Li7 C80 121.3(2) . . ?
N6 Li7 C80 74.02(18) . . ?
N8 Li7 C120 73.94(17) . . ?
N6 Li7 C120 120.2(2) . . ?
C80 Li7 C120 107.7(2) . . ?
N8 Li7 P6 144.8(2) . . ?
N6 Li7 P6 38.60(10) . . ?
C80 Li7 P6 39.32(11) . . ?
C120 Li7 P6 133.3(2) . . ?
N8 Li7 P8 38.39(10) . . ?
N6 Li7 P8 143.7(2) . . ?
C80 Li7 P8 133.6(2) . . ?
C120 Li7 P8 39.28(10) . . ?
P6 Li7 P8 171.6(2) . . ?
N8 Li7 Li5 103.0(2) . . ?
N6 Li7 Li5 99.9(2) . . ?
C80 Li7 Li5 53.99(16) . . ?
C120 Li7 Li5 53.70(16) . . ?
P6 Li7 Li5 85.23(17) . . ?
P8 Li7 Li5 86.36(17) . . ?
N8 Li7 Li8 52.72(16) . . ?
N6 Li7 Li8 145.8(3) . . ?
C80 Li7 Li8 71.77(19) . . ?
C120 Li7 Li8 71.29(18) . . ?
P6 Li7 Li8 108.7(2) . . ?
P8 Li7 Li8 66.81(15) . . ?
Li5 Li7 Li8 58.96(18) . . ?
N8 Li7 Li6 146.0(3) . . ?
N6 Li7 Li6 49.81(16) . . ?
C80 Li7 Li6 74.42(19) . . ?
C120 Li7 Li6 72.43(19) . . ?
P6 Li7 Li6 67.24(16) . . ?
P8 Li7 Li6 108.1(2) . . ?
Li5 Li7 Li6 59.67(18) . . ?
Li8 Li7 Li6 118.6(2) . . ?
O1A_3 Li8 O1B_3 14.5(6) . . ?
O1A_3 Li8 N5 100.4(3) . . ?
O1B_3 Li8 N5 114.8(6) . . ?
O1A_3 Li8 N8 113.2(3) . . ?
O1B_3 Li8 N8 98.8(6) . . ?
N5 Li8 N8 146.3(3) . . ?
O1A_3 Li8 Li5 144.4(3) . . ?
O1B_3 Li8 Li5 155.8(8) . . ?
N5 Li8 Li5 48.59(16) . . ?
N8 Li8 Li5 100.0(2) . . ?
O1A_3 Li8 Li7 155.7(3) . . ?
O1B_3 Li8 Li7 144.0(7) . . ?
N5 Li8 Li7 98.4(2) . . ?
N8 Li8 Li7 48.60(15) . . ?
Li5 Li8 Li7 59.49(18) . . ?
O1A_3 Li8 P5 108.9(3) . . ?
O1B_3 Li8 P5 121.3(7) . . ?
N5 Li8 P5 33.88(10) . . ?
N8 Li8 P5 124.6(2) . . ?
Li5 Li8 P5 57.38(15) . . ?
Li7 Li8 P5 79.22(17) . . ?
O1A_3 Li8 P8 120.7(3) . . ?
O1B_3 Li8 P8 107.8(7) . . ?
N5 Li8 P8 127.8(2) . . ?
N8 Li8 P8 33.38(9) . . ?
Li5 Li8 P8 80.74(17) . . ?
Li7 Li8 P8 55.60(14) . . ?
P5 Li8 P8 130.45(18) . . ?
C14 N1 P1 126.65(18) . . ?
C14 N1 Li1 128.0(2) . . ?
P1 N1 Li1 89.07(16) . . ?
C14 N1 Li4 118.7(2) . . ?
P1 N1 Li4 103.91(17) . . ?
Li1 N1 Li4 78.33(19) . . ?
C33 N2 P2 126.09(18) . . ?
C33 N2 Li3 132.4(2) . . ?
P2 N2 Li3 89.62(16) . . ?
C33 N2 Li2 119.9(2) . . ?
P2 N2 Li2 96.85(17) . . ?
Li3 N2 Li2 78.97(19) . . ?
C53 N3 P3 126.42(18) . . ?
C53 N3 Li3 132.6(2) . . ?
P3 N3 Li3 88.95(15) . . ?
C53 N3 Li4 118.4(2) . . ?
P3 N3 Li4 99.98(17) . . ?
Li3 N3 Li4 77.65(19) . . ?
C72 N4 P4 125.18(18) . . ?
C72 N4 Li1 133.7(2) . . ?
P4 N4 Li1 89.64(16) . . ?
C72 N4 Li2 117.7(2) . . ?
P4 N4 Li2 100.27(16) . . ?
Li1 N4 Li2 78.03(19) . . ?
C93 N5 P5 128.2(2) . . ?
C93 N5 Li5 128.0(2) . . ?
P5 N5 Li5 93.12(17) . . ?
C93 N5 Li8 118.2(2) . . ?
P5 N5 Li8 98.26(18) . . ?
Li5 N5 Li8 77.5(2) . . ?
C112 N6 P6 129.68(19) . . ?
C112 N6 Li7 129.0(2) . . ?
P6 N6 Li7 88.95(16) . . ?
C112 N6 Li6 112.6(2) . . ?
P6 N6 Li6 103.93(19) . . ?
Li7 N6 Li6 81.0(2) . . ?
C133 N7 P7 127.21(19) . . ?
C133 N7 Li5 126.6(2) . . ?
P7 N7 Li5 92.00(17) . . ?
C133 N7 Li6 120.8(2) . . ?
P7 N7 Li6 99.02(19) . . ?
Li5 N7 Li6 78.5(2) . . ?
C152 N8 P8 127.15(18) . . ?
C152 N8 Li7 129.2(2) . . ?
P8 N8 Li7 90.10(16) . . ?
C152 N8 Li8 119.7(2) . . ?
P8 N8 Li8 99.26(17) . . ?
Li7 N8 Li8 78.7(2) . . ?
N1 P1 C1 101.65(12) . . ?
N1 P1 C8 109.10(12) . . ?
C1 P1 C8 114.87(13) . . ?
N1 P1 C2 112.01(12) . . ?
C1 P1 C2 113.34(13) . . ?
C8 P1 C2 105.94(12) . . ?
N1 P1 Li1 52.46(13) . . ?
C1 P1 Li1 55.73(13) . . ?
C8 P1 Li1 104.43(13) . . ?
C2 P1 Li1 149.31(13) . . ?
N1 P1 Li4 43.71(12) . . ?
C1 P1 Li4 73.11(13) . . ?
C8 P1 Li4 151.94(13) . . ?
C2 P1 Li4 93.86(13) . . ?
Li1 P1 Li4 56.17(13) . . ?
N2 P2 C1 101.35(12) . . ?
N2 P2 C21 110.17(12) . . ?
C1 P2 C21 114.79(13) . . ?
N2 P2 C27 111.48(12) . . ?
C1 P2 C27 113.55(13) . . ?
C21 P2 C27 105.60(12) . . ?
N2 P2 Li3 52.33(13) . . ?
C1 P2 Li3 55.53(13) . . ?
C21 P2 Li3 105.32(13) . . ?
C27 P2 Li3 148.76(13) . . ?
N2 P2 Li2 48.55(12) . . ?
C1 P2 Li2 70.60(13) . . ?
C21 P2 Li2 157.90(13) . . ?
C27 P2 Li2 90.31(12) . . ?
Li3 P2 Li2 58.71(13) . . ?
N3 P3 C40 101.39(12) . . ?
N3 P3 C47 110.68(12) . . ?
C40 P3 C47 115.03(13) . . ?
N3 P3 C41 113.46(12) . . ?
C40 P3 C41 113.58(13) . . ?
C47 P3 C41 103.11(12) . . ?
N3 P3 Li3 53.20(12) . . ?
C40 P3 Li3 55.39(13) . . ?
C47 P3 Li3 104.87(13) . . ?
C41 P3 Li3 151.91(14) . . ?
N3 P3 Li4 46.47(12) . . ?
C40 P3 Li4 70.27(13) . . ?
C47 P3 Li4 155.88(13) . . ?
C41 P3 Li4 95.17(13) . . ?
Li3 P3 Li4 57.28(14) . . ?
N4 P4 C40 102.46(12) . . ?
N4 P4 C60 109.90(12) . . ?
C40 P4 C60 113.99(13) . . ?
N4 P4 C66 110.41(12) . . ?
C40 P4 C66 113.49(13) . . ?
C60 P4 C66 106.59(12) . . ?
N4 P4 Li1 51.80(12) . . ?
C40 P4 Li1 55.35(13) . . ?
C60 P4 Li1 108.02(13) . . ?
C66 P4 Li1 144.99(13) . . ?
N4 P4 Li2 46.67(12) . . ?
C40 P4 Li2 74.33(13) . . ?
C60 P4 Li2 156.26(13) . . ?
C66 P4 Li2 88.60(13) . . ?
Li1 P4 Li2 56.94(14) . . ?
N5 P5 C80 101.11(13) . . ?
N5 P5 C87 111.30(13) . . ?
C80 P5 C87 116.32(14) . . ?
N5 P5 C81 109.84(12) . . ?
C80 P5 C81 114.21(14) . . ?
C87 P5 C81 104.17(13) . . ?
N5 P5 Li5 49.13(13) . . ?
C80 P5 Li5 56.35(14) . . ?
C87 P5 Li5 111.56(14) . . ?
C81 P5 Li5 143.28(14) . . ?
N5 P5 Li8 47.87(14) . . ?
C80 P5 Li8 72.81(14) . . ?
C87 P5 Li8 159.13(14) . . ?
C81 P5 Li8 87.25(13) . . ?
Li5 P5 Li8 56.14(14) . . ?
N6 P6 C80 101.77(13) . . ?
N6 P6 C106 110.06(13) . . ?
C80 P6 C106 115.17(13) . . ?
N6 P6 C100 114.28(12) . . ?
C80 P6 C100 113.09(14) . . ?
C106 P6 C100 102.89(13) . . ?
N6 P6 Li7 52.45(13) . . ?
C80 P6 Li7 55.83(14) . . ?
C106 P6 Li7 105.68(13) . . ?
C100 P6 Li7 151.31(14) . . ?
N6 P6 Li6 43.57(14) . . ?
C80 P6 Li6 74.82(14) . . ?
C106 P6 Li6 153.34(14) . . ?
C100 P6 Li6 94.54(14) . . ?
Li7 P6 Li6 57.87(14) . . ?
N7 P7 C120 101.62(13) . . ?
N7 P7 C127 111.61(13) . . ?
C120 P7 C127 114.43(13) . . ?
N7 P7 C121 111.50(12) . . ?
C120 P7 C121 114.45(14) . . ?
C127 P7 C121 103.54(13) . . ?
N7 P7 Li5 50.15(13) . . ?
C120 P7 Li5 55.99(14) . . ?
C127 P7 Li5 110.10(14) . . ?
C121 P7 Li5 145.83(14) . . ?
N7 P7 Li6 47.17(14) . . ?
C120 P7 Li6 74.02(14) . . ?
C127 P7 Li6 158.66(15) . . ?
C121 P7 Li6 89.23(14) . . ?
Li5 P7 Li6 56.90(15) . . ?
N8 P8 C120 101.15(12) . . ?
N8 P8 C146 110.71(12) . . ?
C120 P8 C146 114.92(13) . . ?
N8 P8 C140 112.02(12) . . ?
C120 P8 C140 115.16(13) . . ?
C146 P8 C140 103.19(12) . . ?
N8 P8 Li7 51.50(12) . . ?
C120 P8 Li7 55.79(14) . . ?
C146 P8 Li7 106.48(14) . . ?
C140 P8 Li7 149.82(14) . . ?
N8 P8 Li8 47.36(13) . . ?
C120 P8 Li8 71.31(14) . . ?
C146 P8 Li8 157.40(14) . . ?
C140 P8 Li8 92.40(14) . . ?
Li7 P8 Li8 57.59(14) . . ?
C4_1 O1_1 C1_1 104.4(2) . . ?
C4_1 O1_1 Li2 126.9(2) . . ?
C1_1 O1_1 Li2 128.5(2) . . ?
O1_1 C1_1 C2_1 105.4(2) . . ?
O1_1 C1_1 H1A_1 110.7 . . ?
C2_1 C1_1 H1A_1 110.7 . . ?
O1_1 C1_1 H1B_1 110.7 . . ?
C2_1 C1_1 H1B_1 110.7 . . ?
H1A_1 C1_1 H1B_1 108.8 . . ?
C3_1 C2_1 C1_1 104.9(2) . . ?
C3_1 C2_1 H2A_1 110.8 . . ?
C1_1 C2_1 H2A_1 110.8 . . ?
C3_1 C2_1 H2B_1 110.8 . . ?
C1_1 C2_1 H2B_1 110.8 . . ?
H2A_1 C2_1 H2B_1 108.8 . . ?
C4_1 C3_1 C2_1 103.7(3) . . ?
C4_1 C3_1 H3A_1 111 . . ?
C2_1 C3_1 H3A_1 111 . . ?
C4_1 C3_1 H3B_1 111 . . ?
C2_1 C3_1 H3B_1 111 . . ?
H3A_1 C3_1 H3B_1 109 . . ?
O1_1 C4_1 C3_1 103.6(3) . . ?
O1_1 C4_1 H4A_1 111 . . ?
C3_1 C4_1 H4A_1 111 . . ?
O1_1 C4_1 H4B_1 111 . . ?
C3_1 C4_1 H4B_1 111 . . ?
H4A_1 C4_1 H4B_1 109 . . ?
C1_2 O1_2 C4_2 105.3(2) . . ?
C1_2 O1_2 Li4 127.2(2) . . ?
C4_2 O1_2 Li4 127.0(2) . . ?
O1_2 C1_2 C2_2 104.0(3) . . ?
O1_2 C1_2 H1A_2 111 . . ?
C2_2 C1_2 H1A_2 111 . . ?
O1_2 C1_2 H1B_2 111 . . ?
C2_2 C1_2 H1B_2 111 . . ?
H1A_2 C1_2 H1B_2 109 . . ?
C1_2 C2_2 C3_2 103.6(3) . . ?
C1_2 C2_2 H2A_2 111 . . ?
C3_2 C2_2 H2A_2 111 . . ?
C1_2 C2_2 H2B_2 111 . . ?
C3_2 C2_2 H2B_2 111 . . ?
H2A_2 C2_2 H2B_2 109 . . ?
C4_2 C3_2 C2_2 104.1(3) . . ?
C4_2 C3_2 H3A_2 110.9 . . ?
C2_2 C3_2 H3A_2 110.9 . . ?
C4_2 C3_2 H3B_2 110.9 . . ?
C2_2 C3_2 H3B_2 110.9 . . ?
H3A_2 C3_2 H3B_2 108.9 . . ?
O1_2 C4_2 C3_2 106.2(2) . . ?
O1_2 C4_2 H4A_2 110.5 . . ?
C3_2 C4_2 H4A_2 110.5 . . ?
O1_2 C4_2 H4B_2 110.5 . . ?
C3_2 C4_2 H4B_2 110.5 . . ?
H4A_2 C4_2 H4B_2 108.7 . . ?
C1A_3 O1A_3 C4A_3 108.9(5) . . ?
C1A_3 O1A_3 Li8 120.2(4) . . ?
C4A_3 O1A_3 Li8 130.6(4) . . ?
C4B_3 O1B_3 C1B_3 109(2) . . ?
C4B_3 O1B_3 Li8 121.8(15) . . ?
C1B_3 O1B_3 Li8 126.1(19) . . ?
O1B_3 C1B_3 C2B_3 106.8(15) . . ?
O1B_3 C1B_3 H1C_3 110.4 . . ?
C2B_3 C1B_3 H1C_3 110.4 . . ?
O1B_3 C1B_3 H1D_3 110.4 . . ?
C2B_3 C1B_3 H1D_3 110.4 . . ?
H1C_3 C1B_3 H1D_3 108.6 . . ?
C3_3 C2B_3 C1B_3 111.4(13) . . ?
C3_3 C2B_3 H2C_3 109.3 . . ?
C1B_3 C2B_3 H2C_3 109.3 . . ?
C3_3 C2B_3 H2D_3 109.3 . . ?
C1B_3 C2B_3 H2D_3 109.3 . . ?
H2C_3 C2B_3 H2D_3 108 . . ?
O1B_3 C4B_3 C3_3 100.4(17) . . ?
O1B_3 C4B_3 H4C_3 111.7 . . ?
C3_3 C4B_3 H4C_3 111.7 . . ?
O1B_3 C4B_3 H4D_3 111.7 . . ?
C3_3 C4B_3 H4D_3 111.7 . . ?
H4C_3 C4B_3 H4D_3 109.5 . . ?
C2B_3 C3_3 C4A_3 115.2(8) . . ?
C2B_3 C3_3 C2A_3 60.7(9) . . ?
C4A_3 C3_3 C2A_3 104.0(3) . . ?
C2B_3 C3_3 C4B_3 102.4(10) . . ?
C4A_3 C3_3 C4B_3 42.5(8) . . ?
C2A_3 C3_3 C4B_3 63.2(8) . . ?
C2B_3 C3_3 H3A_3 133.7 . . ?
C4A_3 C3_3 H3A_3 111 . . ?
C2A_3 C3_3 H3A_3 111 . . ?
C4B_3 C3_3 H3A_3 113.7 . . ?
C2B_3 C3_3 H3B_3 50.8 . . ?
C4A_3 C3_3 H3B_3 111 . . ?
C2A_3 C3_3 H3B_3 111 . . ?
C4B_3 C3_3 H3B_3 135.9 . . ?
H3A_3 C3_3 H3B_3 109 . . ?
C2B_3 C3_3 H3C_3 111.3 . . ?
C4A_3 C3_3 H3C_3 68.9 . . ?
C2A_3 C3_3 H3C_3 166.8 . . ?
C4B_3 C3_3 H3C_3 111.3 . . ?
H3A_3 C3_3 H3C_3 82.2 . . ?
H3B_3 C3_3 H3C_3 63.7 . . ?
C2B_3 C3_3 H3D_3 111.3 . . ?
C4A_3 C3_3 H3D_3 130.3 . . ?
C2A_3 C3_3 H3D_3 84 . . ?
C4B_3 C3_3 H3D_3 111.3 . . ?
H3A_3 C3_3 H3D_3 29 . . ?
H3B_3 C3_3 H3D_3 111.3 . . ?
H3C_3 C3_3 H3D_3 109.2 . . ?
O1A_3 C1A_3 C2A_3 105.4(5) . . ?
O1A_3 C1A_3 H1A_3 110.7 . . ?
C2A_3 C1A_3 H1A_3 110.7 . . ?
O1A_3 C1A_3 H1B_3 110.7 . . ?
C2A_3 C1A_3 H1B_3 110.7 . . ?
H1A_3 C1A_3 H1B_3 108.8 . . ?
C3_3 C2A_3 C1A_3 101.3(3) . . ?
C3_3 C2A_3 H2A_3 111.5 . . ?
C1A_3 C2A_3 H2A_3 111.5 . . ?
C3_3 C2A_3 H2B_3 111.5 . . ?
C1A_3 C2A_3 H2B_3 111.5 . . ?
H2A_3 C2A_3 H2B_3 109.3 . . ?
O1A_3 C4A_3 C3_3 105.1(3) . . ?
O1A_3 C4A_3 H4A_3 110.7 . . ?
C3_3 C4A_3 H4A_3 110.7 . . ?
O1A_3 C4A_3 H4B_3 110.7 . . ?
C3_3 C4A_3 H4B_3 110.7 . . ?
H4A_3 C4A_3 H4B_3 108.8 . . ?
C1A_4 O1A_4 C4A_4 105.3(3) . . ?
C1A_4 O1A_4 Li6 124.9(3) . . ?
C4A_4 O1A_4 Li6 124.6(3) . . ?
C2B_4 O1B_4 C1B_4 102.7(7) . . ?
C2B_4 O1B_4 Li6 116.3(6) . . ?
C1B_4 O1B_4 Li6 136.7(6) . . ?
C1B_4 C3_4 C4A_4 83.6(6) . . ?
C1B_4 C3_4 C4B_4 111.9(7) . . ?
C4A_4 C3_4 C4B_4 31.4(5) . . ?
C1B_4 C3_4 C2A_4 51.9(7) . . ?
C4A_4 C3_4 C2A_4 101.4(3) . . ?
C4B_4 C3_4 C2A_4 108.0(6) . . ?
C1B_4 C3_4 H3A_4 160.8 . . ?
C4A_4 C3_4 H3A_4 111.5 . . ?
C4B_4 C3_4 H3A_4 80.8 . . ?
C2A_4 C3_4 H3A_4 111.5 . . ?
C1B_4 C3_4 H3B_4 73.8 . . ?
C4A_4 C3_4 H3B_4 111.5 . . ?
C4B_4 C3_4 H3B_4 131.1 . . ?
C2A_4 C3_4 H3B_4 111.5 . . ?
H3A_4 C3_4 H3B_4 109.3 . . ?
C1B_4 C3_4 H3C_4 109.2 . . ?
C4A_4 C3_4 H3C_4 108.5 . . ?
C4B_4 C3_4 H3C_4 109.2 . . ?
C2A_4 C3_4 H3C_4 142.6 . . ?
H3A_4 C3_4 H3C_4 78 . . ?
H3B_4 C3_4 H3C_4 36.2 . . ?
C1B_4 C3_4 H3D_4 109.2 . . ?
C4A_4 C3_4 H3D_4 134.3 . . ?
C4B_4 C3_4 H3D_4 109.2 . . ?
C2A_4 C3_4 H3D_4 61.9 . . ?
H3A_4 C3_4 H3D_4 51.8 . . ?
H3B_4 C3_4 H3D_4 114.2 . . ?
H3C_4 C3_4 H3D_4 107.9 . . ?
O1A_4 C1A_4 C2A_4 103.6(3) . . ?
O1A_4 C1A_4 H1A_4 111 . . ?
C2A_4 C1A_4 H1A_4 111 . . ?
O1A_4 C1A_4 H1B_4 111 . . ?
C2A_4 C1A_4 H1B_4 111 . . ?
H1A_4 C1A_4 H1B_4 109 . . ?
C1A_4 C2A_4 C3_4 103.1(3) . . ?
C1A_4 C2A_4 H2A_4 111.1 . . ?
C3_4 C2A_4 H2A_4 111.1 . . ?
C1A_4 C2A_4 H2B_4 111.1 . . ?
C3_4 C2A_4 H2B_4 111.1 . . ?
H2A_4 C2A_4 H2B_4 109.1 . . ?
O1A_4 C4A_4 C3_4 108.5(4) . . ?
O1A_4 C4A_4 H4A_4 110 . . ?
C3_4 C4A_4 H4A_4 110 . . ?
O1A_4 C4A_4 H4B_4 110 . . ?
C3_4 C4A_4 H4B_4 110 . . ?
H4A_4 C4A_4 H4B_4 108.4 . . ?
C3_4 C1B_4 O1B_4 109.5(9) . . ?
C3_4 C1B_4 H1C_4 109.8 . . ?
O1B_4 C1B_4 H1C_4 109.8 . . ?
C3_4 C1B_4 H1D_4 109.8 . . ?
O1B_4 C1B_4 H1D_4 109.8 . . ?
H1C_4 C1B_4 H1D_4 108.2 . . ?
O1B_4 C2B_4 C4B_4 104.6(10) . . ?
O1B_4 C2B_4 H2C_4 110.8 . . ?
C4B_4 C2B_4 H2C_4 110.8 . . ?
O1B_4 C2B_4 H2D_4 110.8 . . ?
C4B_4 C2B_4 H2D_4 110.8 . . ?
H2C_4 C2B_4 H2D_4 108.9 . . ?
C2B_4 C4B_4 C3_4 92.1(10) . . ?
C2B_4 C4B_4 H4C_4 113.3 . . ?
C3_4 C4B_4 H4C_4 113.3 . . ?
C2B_4 C4B_4 H4D_4 113.3 . . ?
C3_4 C4B_4 H4D_4 113.3 . . ?
H4C_4 C4B_4 H4D_4 110.6 . . ?
C4_5 O1_5 C1_5 102.3(3) . . ?
C2_5 C1_5 O1_5 108.4(3) . . ?
C2_5 C1_5 H1A_5 110 . . ?
O1_5 C1_5 H1A_5 110 . . ?
C2_5 C1_5 H1B_5 110 . . ?
O1_5 C1_5 H1B_5 110 . . ?
H1A_5 C1_5 H1B_5 108.4 . . ?
C3_5 C2_5 C1_5 106.6(3) . . ?
C3_5 C2_5 H2A_5 110.4 . . ?
C1_5 C2_5 H2A_5 110.4 . . ?
C3_5 C2_5 H2B_5 110.4 . . ?
C1_5 C2_5 H2B_5 110.4 . . ?
H2A_5 C2_5 H2B_5 108.6 . . ?
C2_5 C3_5 C4_5 106.2(3) . . ?
C2_5 C3_5 H3A_5 110.5 . . ?
C4_5 C3_5 H3A_5 110.5 . . ?
C2_5 C3_5 H3B_5 110.5 . . ?
C4_5 C3_5 H3B_5 110.5 . . ?
H3A_5 C3_5 H3B_5 108.7 . . ?
O1_5 C4_5 C3_5 104.2(3) . . ?
O1_5 C4_5 H4A_5 110.9 . . ?
C3_5 C4_5 H4A_5 110.9 . . ?
O1_5 C4_5 H4B_5 110.9 . . ?
C3_5 C4_5 H4B_5 110.9 . . ?
H4A_5 C4_5 H4B_5 108.9 . . ?
C4_6 O1_6 C1_6 109.8(3) . . ?
O1_6 C1_6 C2_6 104.8(4) . . ?
O1_6 C1_6 H1A_6 110.8 . . ?
C2_6 C1_6 H1A_6 110.8 . . ?
O1_6 C1_6 H1B_6 110.8 . . ?
C2_6 C1_6 H1B_6 110.8 . . ?
H1A_6 C1_6 H1B_6 108.9 . . ?
C3_6 C2_6 C1_6 105.7(4) . . ?
C3_6 C2_6 H2A_6 110.6 . . ?
C1_6 C2_6 H2A_6 110.6 . . ?
C3_6 C2_6 H2B_6 110.6 . . ?
C1_6 C2_6 H2B_6 110.6 . . ?
H2A_6 C2_6 H2B_6 108.7 . . ?
C2_6 C3_6 C4_6 101.7(4) . . ?
C2_6 C3_6 H3A_6 111.4 . . ?
C4_6 C3_6 H3A_6 111.4 . . ?
C2_6 C3_6 H3B_6 111.4 . . ?
C4_6 C3_6 H3B_6 111.4 . . ?
H3A_6 C3_6 H3B_6 109.3 . . ?
O1_6 C4_6 C3_6 108.0(3) . . ?
O1_6 C4_6 H4A_6 110.1 . . ?
C3_6 C4_6 H4A_6 110.1 . . ?
O1_6 C4_6 H4B_6 110.1 . . ?
C3_6 C4_6 H4B_6 110.1 . . ?
H4A_6 C4_6 H4B_6 108.4 . . ?
C4_7 O1A_7 C1_7 97.8(9) . . ?
C1_7 O1B_7 C4_7 106.3(6) . . ?
O1B_7 C1_7 C2_7 107.6(6) . . ?
O1B_7 C1_7 O1A_7 51.6(5) . . ?
C2_7 C1_7 O1A_7 99.3(7) . . ?
O1B_7 C1_7 H1A_7 139.5 . . ?
C2_7 C1_7 H1A_7 111.9 . . ?
O1A_7 C1_7 H1A_7 111.9 . . ?
O1B_7 C1_7 H1B_7 61.5 . . ?
C2_7 C1_7 H1B_7 111.9 . . ?
O1A_7 C1_7 H1B_7 111.9 . . ?
H1A_7 C1_7 H1B_7 109.6 . . ?
O1B_7 C1_7 H1C_7 110.2 . . ?
C2_7 C1_7 H1C_7 110.2 . . ?
O1A_7 C1_7 H1C_7 149.6 . . ?
H1A_7 C1_7 H1C_7 63.8 . . ?
H1B_7 C1_7 H1C_7 50.6 . . ?
O1B_7 C1_7 H1D_7 110.2 . . ?
C2_7 C1_7 H1D_7 110.2 . . ?
O1A_7 C1_7 H1D_7 65.9 . . ?
H1A_7 C1_7 H1D_7 47.1 . . ?
H1B_7 C1_7 H1D_7 137.5 . . ?
H1C_7 C1_7 H1D_7 108.5 . . ?
C1_7 C2_7 C3_7 105.4(5) . . ?
C1_7 C2_7 H2A_7 110.7 . . ?
C3_7 C2_7 H2A_7 110.7 . . ?
C1_7 C2_7 H2B_7 110.7 . . ?
C3_7 C2_7 H2B_7 110.7 . . ?
H2A_7 C2_7 H2B_7 108.8 . . ?
C4_7 C3_7 C2_7 104.1(4) . . ?
C4_7 C3_7 H3A_7 110.9 . . ?
C2_7 C3_7 H3A_7 110.9 . . ?
C4_7 C3_7 H3B_7 110.9 . . ?
C2_7 C3_7 H3B_7 110.9 . . ?
H3A_7 C3_7 H3B_7 108.9 . . ?
O1A_7 C4_7 C3_7 97.3(6) . . ?
O1A_7 C4_7 O1B_7 54.1(8) . . ?
C3_7 C4_7 O1B_7 100.9(4) . . ?
O1A_7 C4_7 H4A_7 112.3 . . ?
C3_7 C4_7 H4A_7 112.3 . . ?
O1B_7 C4_7 H4A_7 146 . . ?
O1A_7 C4_7 H4B_7 112.3 . . ?
C3_7 C4_7 H4B_7 112.3 . . ?
O1B_7 C4_7 H4B_7 61.1 . . ?
H4A_7 C4_7 H4B_7 109.9 . . ?
O1A_7 C4_7 H4C_7 150.4 . . ?
C3_7 C4_7 H4C_7 111.6 . . ?
O1B_7 C4_7 H4C_7 111.6 . . ?
H4A_7 C4_7 H4C_7 63.3 . . ?
H4B_7 C4_7 H4C_7 51.2 . . ?
O1A_7 C4_7 H4D_7 63.1 . . ?
C3_7 C4_7 H4D_7 111.6 . . ?
O1B_7 C4_7 H4D_7 111.6 . . ?
H4A_7 C4_7 H4D_7 49.7 . . ?
H4B_7 C4_7 H4D_7 136.1 . . ?
H4C_7 C4_7 H4D_7 109.4 . . ?
C4_8 O4_8 C1_8 108.93(18) . . ?
O4_8 C1_8 C2_8 106.81(18) . . ?
O4_8 C1_8 H1A_8 110.4 . . ?
C2_8 C1_8 H1A_8 110.4 . . ?
O4_8 C1_8 H1B_8 110.4 . . ?
C2_8 C1_8 H1B_8 110.4 . . ?
H1A_8 C1_8 H1B_8 108.6 . . ?
C3_8 C2_8 C1_8 102.8(3) . . ?
C3_8 C2_8 H2A_8 111.2 . . ?
C1_8 C2_8 H2A_8 111.2 . . ?
C3_8 C2_8 H2B_8 111.2 . . ?
C1_8 C2_8 H2B_8 111.2 . . ?
H2A_8 C2_8 H2B_8 109.1 . . ?
C2_8 C3_8 C4_8 101.9(3) . . ?
C2_8 C3_8 H3A_8 111.4 . . ?
C4_8 C3_8 H3A_8 111.4 . . ?
C2_8 C3_8 H3B_8 111.4 . . ?
C4_8 C3_8 H3B_8 111.4 . . ?
H3A_8 C3_8 H3B_8 109.3 . . ?
O4_8 C4_8 C3_8 104.3(3) . . ?
O4_8 C4_8 H4A_8 110.9 . . ?
C3_8 C4_8 H4A_8 110.9 . . ?
O4_8 C4_8 H4B_8 110.9 . . ?
C3_8 C4_8 H4B_8 110.9 . . ?
H4A_8 C4_8 H4B_8 108.9 . . ?
C4_9 O1_9 C1_9 102.2(4) . . ?
O1_9 C1_9 C2_9 107.6(4) . . ?
O1_9 C1_9 H1A_9 110.2 . . ?
C2_9 C1_9 H1A_9 110.2 . . ?
O1_9 C1_9 H1B_9 110.2 . . ?
C2_9 C1_9 H1B_9 110.2 . . ?
H1A_9 C1_9 H1B_9 108.5 . . ?
C1_9 C2_9 C3_9 102.4(4) . . ?
C1_9 C2_9 H2A_9 111.3 . . ?
C3_9 C2_9 H2A_9 111.3 . . ?
C1_9 C2_9 H2B_9 111.3 . . ?
C3_9 C2_9 H2B_9 111.3 . . ?
H2A_9 C2_9 H2B_9 109.2 . . ?
C4_9 C3_9 C2_9 103.0(4) . . ?
C4_9 C3_9 H3A_9 111.2 . . ?
C2_9 C3_9 H3A_9 111.2 . . ?
C4_9 C3_9 H3B_9 111.2 . . ?
C2_9 C3_9 H3B_9 111.2 . . ?
H3A_9 C3_9 H3B_9 109.1 . . ?
O1_9 C4_9 C3_9 107.8(4) . . ?
O1_9 C4_9 H4A_9 110.1 . . ?
C3_9 C4_9 H4A_9 110.1 . . ?
O1_9 C4_9 H4B_9 110.1 . . ?
C3_9 C4_9 H4B_9 110.1 . . ?
H4A_9 C4_9 H4B_9 108.5 . . ?

_database_code_depnum_ccdc_archive 'CCDC 990199'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad

_audit_creation_date             2013-05-24T11:34:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C49 H59 Cl N2 O P2'
_chemical_formula_weight         789.37

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5406(4)
_cell_length_b                   18.6971(7)
_cell_length_c                   21.1513(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.9820(10)
_cell_angle_gamma                90
_cell_volume                     4061.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008 (Bruker AXS, 2008)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_number            39344
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             7169
_reflns_number_gt                6431
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SMART 5.622 (Bruker AXS, 2001)'
_computing_cell_refinement       'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_data_reduction        'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 V1.08 (Farrugia, 2001)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0519P)²+2.6845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7169
_refine_ls_number_parameters     537
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.046

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Cl1 Cl 0.00409(4) 0.64443(2) 0.114325(19) 0.01652(10) Uani 1 1 d . . .
P1 P 0.26688(4) 0.59814(2) 0.162924(19) 0.01118(10) Uani 1 1 d . . .
P2 P 0.20834(4) 0.75921(2) 0.134304(19) 0.01156(10) Uani 1 1 d . . .
N1 N 0.41556(13) 0.62771(8) 0.18560(7) 0.0142(3) Uani 1 1 d . . .
N2 N 0.35631(13) 0.77845(7) 0.14328(6) 0.0145(3) Uani 1 1 d . . .
C1 C 0.17195(15) 0.66768(8) 0.12487(7) 0.0130(3) Uani 1 1 d . . .
C2 C 0.26094(16) 0.52476(8) 0.10629(7) 0.0137(3) Uani 1 1 d . . .
C3 C 0.36511(17) 0.51216(9) 0.07751(8) 0.0198(4) Uani 1 1 d . . .
H3 H 0.4426 0.5395 0.0903 0.024 Uiso 1 1 calc R . .
C4 C 0.35656(17) 0.45986(10) 0.03028(9) 0.0238(4) Uani 1 1 d . . .
H4 H 0.4289 0.4508 0.0116 0.029 Uiso 1 1 calc R . .
C5 C 0.24322(17) 0.42073(9) 0.01025(8) 0.0203(4) Uani 1 1 d . . .
H5 H 0.2377 0.385 -0.0222 0.024 Uiso 1 1 calc R . .
C6 C 0.13801(17) 0.43387(9) 0.03753(8) 0.0180(4) Uani 1 1 d . . .
H6 H 0.0595 0.4078 0.0232 0.022 Uiso 1 1 calc R . .
C7 C 0.14676(16) 0.48505(9) 0.08574(8) 0.0164(3) Uani 1 1 d . . .
H7 H 0.0747 0.4932 0.1049 0.02 Uiso 1 1 calc R . .
C8 C 0.20631(15) 0.56293(8) 0.23062(7) 0.0134(3) Uani 1 1 d . . .
C9 C 0.19765(16) 0.49025(9) 0.24425(8) 0.0167(3) Uani 1 1 d . . .
H9 H 0.2185 0.4554 0.2155 0.02 Uiso 1 1 calc R . .
C10 C 0.15846(17) 0.46872(9) 0.29993(8) 0.0192(4) Uani 1 1 d . . .
H10 H 0.153 0.4193 0.3092 0.023 Uiso 1 1 calc R . .
C11 C 0.12740(16) 0.51954(9) 0.34180(8) 0.0186(4) Uani 1 1 d . . .
H11 H 0.101 0.5048 0.3799 0.022 Uiso 1 1 calc R . .
C12 C 0.13487(16) 0.59173(9) 0.32818(8) 0.0183(4) Uani 1 1 d . . .
H12 H 0.1136 0.6264 0.357 0.022 Uiso 1 1 calc R . .
C13 C 0.17326(15) 0.61353(9) 0.27270(8) 0.0153(3) Uani 1 1 d . . .
H13 H 0.1771 0.6631 0.2633 0.018 Uiso 1 1 calc R . .
C14 C 0.53073(15) 0.60000(9) 0.23358(8) 0.0157(3) Uani 1 1 d . . .
C15 C 0.52114(19) 0.51981(10) 0.24704(11) 0.0331(5) Uani 1 1 d . . .
H15A H 0.513 0.4925 0.2062 0.04 Uiso 1 1 calc R . .
H15B H 0.443 0.5103 0.2644 0.04 Uiso 1 1 calc R . .
C16 C 0.6444(2) 0.49592(11) 0.29670(12) 0.0402(6) Uani 1 1 d . . .
H16 H 0.6376 0.4438 0.3058 0.048 Uiso 1 1 calc R . .
C17 C 0.65583(19) 0.53775(12) 0.35941(10) 0.0367(5) Uani 1 1 d . . .
H17A H 0.7333 0.5214 0.3919 0.044 Uiso 1 1 calc R . .
H17B H 0.5779 0.5291 0.3772 0.044 Uiso 1 1 calc R . .
C18 C 0.66787(17) 0.61736(11) 0.34637(8) 0.0241(4) Uani 1 1 d . . .
H18 H 0.6762 0.6448 0.3877 0.029 Uiso 1 1 calc R . .
C19 C 0.54461(17) 0.64133(10) 0.29718(8) 0.0202(4) Uani 1 1 d . . .
H19A H 0.4672 0.6328 0.3153 0.024 Uiso 1 1 calc R . .
H19B H 0.5497 0.6932 0.2888 0.024 Uiso 1 1 calc R . .
C20 C 0.7635(2) 0.50867(12) 0.26912(11) 0.0409(6) Uani 1 1 d . . .
H20A H 0.7559 0.4811 0.2285 0.049 Uiso 1 1 calc R . .
H20B H 0.8426 0.4923 0.3005 0.049 Uiso 1 1 calc R . .
C21 C 0.77466(17) 0.58827(12) 0.25550(9) 0.0293(4) Uani 1 1 d . . .
H21 H 0.8529 0.5969 0.2372 0.035 Uiso 1 1 calc R . .
C22 C 0.65182(17) 0.61292(11) 0.20660(9) 0.0262(4) Uani 1 1 d . . .
H22A H 0.659 0.6645 0.1974 0.031 Uiso 1 1 calc R . .
H22B H 0.6437 0.5863 0.1654 0.031 Uiso 1 1 calc R . .
C23 C 0.78721(17) 0.63067(10) 0.31836(9) 0.0242(4) Uani 1 1 d . . .
H23A H 0.8668 0.6157 0.3501 0.029 Uiso 1 1 calc R . .
H23B H 0.7946 0.6823 0.3096 0.029 Uiso 1 1 calc R . .
C24 C 0.16029(16) 0.78986(8) 0.20724(8) 0.0141(3) Uani 1 1 d . . .
C25 C 0.02940(17) 0.79329(9) 0.20985(8) 0.0190(4) Uani 1 1 d . . .
H25 H -0.0362 0.7854 0.1716 0.023 Uiso 1 1 calc R . .
C26 C -0.00593(19) 0.80820(10) 0.26806(9) 0.0249(4) Uani 1 1 d . . .
H26 H -0.0953 0.8109 0.2693 0.03 Uiso 1 1 calc R . .
C27 C 0.0889(2) 0.81910(9) 0.32399(9) 0.0259(4) Uani 1 1 d . . .
H27 H 0.0648 0.8291 0.3637 0.031 Uiso 1 1 calc R . .
C28 C 0.21925(19) 0.81543(9) 0.32204(8) 0.0226(4) Uani 1 1 d . . .
H28 H 0.2843 0.8226 0.3606 0.027 Uiso 1 1 calc R . .
C29 C 0.25536(17) 0.80130(8) 0.26402(8) 0.0171(3) Uani 1 1 d . . .
H29 H 0.3449 0.7994 0.263 0.02 Uiso 1 1 calc R . .
C30 C 0.09073(15) 0.80206(9) 0.06868(8) 0.0144(3) Uani 1 1 d . . .
C31 C 0.05056(17) 0.87211(9) 0.07556(8) 0.0194(4) Uani 1 1 d . . .
H31 H 0.0787 0.8962 0.1158 0.023 Uiso 1 1 calc R . .
C32 C -0.03060(18) 0.90703(10) 0.02371(9) 0.0244(4) Uani 1 1 d . . .
H32 H -0.0587 0.9545 0.0289 0.029 Uiso 1 1 calc R . .
C33 C -0.07029(17) 0.87275(11) -0.03516(9) 0.0260(4) Uani 1 1 d . . .
H33 H -0.1248 0.8969 -0.0706 0.031 Uiso 1 1 calc R . .
C34 C -0.03074(17) 0.80328(10) -0.04259(9) 0.0242(4) Uani 1 1 d . . .
H34 H -0.0582 0.7798 -0.0832 0.029 Uiso 1 1 calc R . .
C35 C 0.04897(16) 0.76781(9) 0.00909(8) 0.0184(4) Uani 1 1 d . . .
H35 H 0.0752 0.72 0.0038 0.022 Uiso 1 1 calc R . .
C36 C 0.43506(15) 0.79251(8) 0.09531(8) 0.0144(3) Uani 1 1 d . . .
C37 C 0.46020(16) 0.72496(9) 0.05809(8) 0.0164(3) Uani 1 1 d . . .
H37A H 0.4989 0.6873 0.0894 0.02 Uiso 1 1 calc R . .
H37B H 0.3765 0.7067 0.032 0.02 Uiso 1 1 calc R . .
C38 C 0.55246(17) 0.74139(9) 0.01327(8) 0.0194(4) Uani 1 1 d . . .
H38 H 0.5678 0.6968 -0.01 0.023 Uiso 1 1 calc R . .
C39 C 0.49111(18) 0.79829(9) -0.03622(8) 0.0214(4) Uani 1 1 d . . .
H39A H 0.4075 0.7805 -0.0628 0.026 Uiso 1 1 calc R . .
H39B H 0.5498 0.8088 -0.0656 0.026 Uiso 1 1 calc R . .
C40 C 0.46766(17) 0.86653(9) -0.00027(8) 0.0202(4) Uani 1 1 d . . .
H40 H 0.427 0.9037 -0.0325 0.024 Uiso 1 1 calc R . .
C41 C 0.37528(16) 0.84939(9) 0.04454(8) 0.0167(3) Uani 1 1 d . . .
H41A H 0.2914 0.8316 0.0183 0.02 Uiso 1 1 calc R . .
H41B H 0.3578 0.8936 0.0669 0.02 Uiso 1 1 calc R . .
C42 C 0.68257(17) 0.76911(10) 0.05363(9) 0.0228(4) Uani 1 1 d . . .
H42A H 0.7229 0.7323 0.0856 0.027 Uiso 1 1 calc R . .
H42B H 0.7428 0.7791 0.0249 0.027 Uiso 1 1 calc R . .
C43 C 0.65926(17) 0.83769(10) 0.08910(9) 0.0226(4) Uani 1 1 d . . .
H43 H 0.744 0.8559 0.1155 0.027 Uiso 1 1 calc R . .
C44 C 0.59735(18) 0.89446(10) 0.03943(9) 0.0245(4) Uani 1 1 d . . .
H44A H 0.583 0.939 0.0621 0.029 Uiso 1 1 calc R . .
H44B H 0.6564 0.9054 0.0103 0.029 Uiso 1 1 calc R . .
C45 C 0.56684(16) 0.82135(9) 0.13375(8) 0.0184(4) Uani 1 1 d . . .
H45A H 0.5522 0.8655 0.1569 0.022 Uiso 1 1 calc R . .
H45B H 0.6076 0.7855 0.1665 0.022 Uiso 1 1 calc R . .
H1 H 0.4186(19) 0.6694(12) 0.1775(10) 0.022(5) Uiso 1 1 d . . .
O4A_1 O 0.7076(2) 0.36471(13) 0.15022(15) 0.0990(9) Uani 1 1 d . . .
C1A_1 C 0.6958(9) 0.4013(4) 0.0926(4) 0.034(2) Uani 0.522(8) 1 d PU A 1
H1A1_1 H 0.6289 0.4392 0.0881 0.04 Uiso 0.522(8) 1 calc PR A 1
H1A2_1 H 0.6729 0.3685 0.055 0.04 Uiso 0.522(8) 1 calc PR A 1
C2A_1 C 0.8136(5) 0.3250(3) 0.1499(3) 0.0401(15) Uani 0.522(8) 1 d P A 1
H2A1_1 H 0.7989 0.2921 0.1124 0.048 Uiso 0.522(8) 1 calc PR A 1
H2A2_1 H 0.841 0.2972 0.1905 0.048 Uiso 0.522(8) 1 calc PR A 1
C3A_1 C 0.9114(4) 0.3823(3) 0.1445(3) 0.0331(14) Uani 0.522(8) 1 d P A 1
H3A_1 H 0.9469 0.4051 0.1871 0.04 Uiso 0.522(8) 1 calc PR A 1
H3B_1 H 0.9841 0.3626 0.1274 0.04 Uiso 0.522(8) 1 calc PR A 1
C4A_1 C 0.8334(6) 0.4338(5) 0.0983(5) 0.079(3) Uani 0.522(8) 1 d PU A 1
H4A_1 H 0.8592 0.4339 0.0561 0.094 Uiso 0.522(8) 1 calc PR A 1
H4B_1 H 0.8394 0.4829 0.1162 0.094 Uiso 0.522(8) 1 calc PR A 1
C1B_1 C 0.6921(12) 0.4151(8) 0.1009(6) 0.072(3) Uani 0.478(8) 1 d PU A 2
H1B1_1 H 0.6949 0.4645 0.118 0.086 Uiso 0.478(8) 1 calc PR A 2
H1B2_1 H 0.6099 0.4079 0.0681 0.086 Uiso 0.478(8) 1 calc PR A 2
C2B_1 C 0.8597(8) 0.3558(4) 0.1797(3) 0.055(2) Uani 0.478(8) 1 d P A 2
H2B1_1 H 0.8992 0.3998 0.2019 0.066 Uiso 0.478(8) 1 calc PR A 2
H2B2_1 H 0.8792 0.3146 0.2097 0.066 Uiso 0.478(8) 1 calc PR A 2
C3B_1 C 0.8993(6) 0.3433(5) 0.1199(3) 0.0519(19) Uani 0.478(8) 1 d P A 2
H3A1_1 H 0.88 0.2936 0.1047 0.062 Uiso 0.478(8) 1 calc PR A 2
H3A2_1 H 0.9935 0.3525 0.125 0.062 Uiso 0.478(8) 1 calc PR A 2
C4B_1 C 0.8170(5) 0.3973(4) 0.0725(2) 0.0331(14) Uani 0.478(8) 1 d PU A 2
H4C_1 H 0.7901 0.3763 0.0286 0.04 Uiso 0.478(8) 1 calc PR A 2
H4D_1 H 0.8677 0.4414 0.0697 0.04 Uiso 0.478(8) 1 calc PR A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cl1 C1 1.7866(16) . ?
P1 N1 1.6292(14) . ?
P1 C1 1.7256(16) . ?
P1 C2 1.8132(16) . ?
P1 C8 1.8171(16) . ?
P2 N2 1.5700(14) . ?
P2 C1 1.7555(16) . ?
P2 C24 1.8209(16) . ?
P2 C30 1.8255(16) . ?
N1 C14 1.490(2) . ?
N2 C36 1.472(2) . ?
C2 C3 1.390(2) . ?
C2 C7 1.398(2) . ?
C3 C4 1.386(2) . ?
C4 C5 1.384(3) . ?
C5 C6 1.382(2) . ?
C6 C7 1.386(2) . ?
C8 C13 1.396(2) . ?
C8 C9 1.396(2) . ?
C9 C10 1.392(2) . ?
C10 C11 1.387(2) . ?
C11 C12 1.386(2) . ?
C12 C13 1.386(2) . ?
C14 C19 1.530(2) . ?
C14 C22 1.530(2) . ?
C14 C15 1.534(2) . ?
C15 C16 1.542(3) . ?
C16 C20 1.518(3) . ?
C16 C17 1.521(3) . ?
C17 C18 1.524(3) . ?
C18 C23 1.527(3) . ?
C18 C19 1.538(2) . ?
C20 C21 1.525(3) . ?
C21 C23 1.528(3) . ?
C21 C22 1.535(2) . ?
C24 C25 1.395(2) . ?
C24 C29 1.397(2) . ?
C25 C26 1.392(2) . ?
C26 C27 1.382(3) . ?
C27 C28 1.385(3) . ?
C28 C29 1.389(2) . ?
C30 C35 1.394(2) . ?
C30 C31 1.394(2) . ?
C31 C32 1.393(2) . ?
C32 C33 1.379(3) . ?
C33 C34 1.384(3) . ?
C34 C35 1.388(2) . ?
C36 C45 1.541(2) . ?
C36 C41 1.542(2) . ?
C36 C37 1.542(2) . ?
C37 C38 1.534(2) . ?
C38 C39 1.530(2) . ?
C38 C42 1.534(2) . ?
C39 C40 1.534(2) . ?
C40 C44 1.527(3) . ?
C40 C41 1.538(2) . ?
C42 C43 1.533(3) . ?
C43 C45 1.532(2) . ?
C43 C44 1.532(3) . ?
O4A_1 C2A_1 1.342(5) . ?
O4A_1 C1A_1 1.379(10) . ?
O4A_1 C1B_1 1.388(12) . ?
O4A_1 C2B_1 1.593(8) . ?
C1A_1 C4A_1 1.551(11) . ?
C2A_1 C3A_1 1.508(7) . ?
C3A_1 C4A_1 1.482(7) . ?
C1B_1 C4B_1 1.601(13) . ?
C2B_1 C3B_1 1.437(10) . ?
C3B_1 C4B_1 1.546(8) . ?

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
N1 P1 C1 107.47(7) . . ?
N1 P1 C2 109.85(7) . . ?
C1 P1 C2 109.37(7) . . ?
N1 P1 C8 112.09(7) . . ?
C1 P1 C8 111.77(7) . . ?
C2 P1 C8 106.28(7) . . ?
N2 P2 C1 115.02(7) . . ?
N2 P2 C24 106.45(7) . . ?
C1 P2 C24 107.93(7) . . ?
N2 P2 C30 118.55(7) . . ?
C1 P2 C30 104.34(7) . . ?
C24 P2 C30 103.62(7) . . ?
C14 N1 P1 131.71(12) . . ?
C36 N2 P2 131.02(11) . . ?
P1 C1 P2 126.34(9) . . ?
P1 C1 Cl1 109.22(8) . . ?
P2 C1 Cl1 115.87(9) . . ?
C3 C2 C7 118.92(15) . . ?
C3 C2 P1 120.28(12) . . ?
C7 C2 P1 120.46(12) . . ?
C4 C3 C2 120.35(16) . . ?
C5 C4 C3 120.37(16) . . ?
C6 C5 C4 119.77(16) . . ?
C5 C6 C7 120.18(16) . . ?
C6 C7 C2 120.38(15) . . ?
C13 C8 C9 119.38(15) . . ?
C13 C8 P1 116.05(12) . . ?
C9 C8 P1 124.48(12) . . ?
C10 C9 C8 120.11(15) . . ?
C11 C10 C9 119.96(15) . . ?
C12 C11 C10 120.11(15) . . ?
C13 C12 C11 120.23(15) . . ?
C12 C13 C8 120.20(15) . . ?
N1 C14 C19 109.01(13) . . ?
N1 C14 C22 108.15(13) . . ?
C19 C14 C22 108.98(14) . . ?
N1 C14 C15 112.89(13) . . ?
C19 C14 C15 109.14(15) . . ?
C22 C14 C15 108.60(15) . . ?
C14 C15 C16 109.21(15) . . ?
C20 C16 C17 110.12(17) . . ?
C20 C16 C15 109.63(19) . . ?
C17 C16 C15 109.55(18) . . ?
C16 C17 C18 109.75(16) . . ?
C17 C18 C23 109.80(16) . . ?
C17 C18 C19 108.36(15) . . ?
C23 C18 C19 109.55(14) . . ?
C14 C19 C18 110.32(14) . . ?
C16 C20 C21 109.34(16) . . ?
C20 C21 C23 109.70(16) . . ?
C20 C21 C22 109.33(16) . . ?
C23 C21 C22 109.00(15) . . ?
C14 C22 C21 110.45(15) . . ?
C18 C23 C21 109.59(15) . . ?
C25 C24 C29 118.94(15) . . ?
C25 C24 P2 120.92(13) . . ?
C29 C24 P2 119.61(12) . . ?
C26 C25 C24 120.51(17) . . ?
C27 C26 C25 120.05(17) . . ?
C26 C27 C28 119.92(16) . . ?
C27 C28 C29 120.40(17) . . ?
C28 C29 C24 120.16(16) . . ?
C35 C30 C31 118.98(15) . . ?
C35 C30 P2 120.56(13) . . ?
C31 C30 P2 120.21(13) . . ?
C32 C31 C30 120.36(16) . . ?
C33 C32 C31 120.09(17) . . ?
C32 C33 C34 120.04(16) . . ?
C33 C34 C35 120.22(17) . . ?
C34 C35 C30 120.32(16) . . ?
N2 C36 C45 106.25(13) . . ?
N2 C36 C41 113.44(13) . . ?
C45 C36 C41 107.77(13) . . ?
N2 C36 C37 113.19(13) . . ?
C45 C36 C37 108.54(13) . . ?
C41 C36 C37 107.44(13) . . ?
C38 C37 C36 110.91(13) . . ?
C39 C38 C42 109.48(14) . . ?
C39 C38 C37 109.44(14) . . ?
C42 C38 C37 109.60(14) . . ?
C38 C39 C40 109.25(14) . . ?
C44 C40 C39 109.46(15) . . ?
C44 C40 C41 110.19(14) . . ?
C39 C40 C41 109.09(14) . . ?
C40 C41 C36 110.90(13) . . ?
C43 C42 C38 109.47(14) . . ?
C45 C43 C44 109.20(14) . . ?
C45 C43 C42 109.20(14) . . ?
C44 C43 C42 109.53(15) . . ?
C40 C44 C43 109.32(14) . . ?
C43 C45 C36 111.54(14) . . ?
C2A_1 O4A_1 C1A_1 100.4(5) . . ?
C2A_1 O4A_1 C1B_1 109.3(6) . . ?
C1A_1 O4A_1 C1B_1 13.3(7) . . ?
C2A_1 O4A_1 C2B_1 34.8(3) . . ?
C1A_1 O4A_1 C2B_1 106.3(5) . . ?
C1B_1 O4A_1 C2B_1 107.7(6) . . ?
O4A_1 C1A_1 C4A_1 103.2(6) . . ?
O4A_1 C2A_1 C3A_1 101.1(4) . . ?
C4A_1 C3A_1 C2A_1 102.9(4) . . ?
C3A_1 C4A_1 C1A_1 99.7(5) . . ?
O4A_1 C1B_1 C4B_1 100.0(8) . . ?
C3B_1 C2B_1 O4A_1 97.9(6) . . ?
C2B_1 C3B_1 C4B_1 103.5(5) . . ?
C3B_1 C4B_1 C1B_1 106.3(6) . . ?

_database_code_depnum_ccdc_archive 'CCDC 990200'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad

_audit_creation_date             2014-03-05T17:21:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C43 H44 Cl Li N2 O P2'
_chemical_formula_weight         709.13

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1841(13)
_cell_length_b                   13.989(2)
_cell_length_c                   15.738(2)
_cell_angle_alpha                95.644(5)
_cell_angle_beta                 105.321(5)
_cell_angle_gamma                101.501(5)
_cell_volume                     1886.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008 (Bruker AXS, 2008)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_number            22801
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             6617
_reflns_number_gt                5043
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SMART 5.622 (Bruker AXS, 2001)'
_computing_cell_refinement       'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_data_reduction        'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 V1.08 (Farrugia, 2001)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0341P)²+1.0958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6617
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.054

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Cl1 Cl 0.56695(6) 0.37807(4) 0.39930(4) 0.01853(14) Uani 1 1 d . . .
P1 P 0.33527(6) 0.35473(4) 0.22939(4) 0.01198(14) Uani 1 1 d . . .
N1 N 0.2018(2) 0.27137(13) 0.15900(12) 0.0133(4) Uani 1 1 d . . .
C1 C 0.4152(2) 0.29124(16) 0.31359(14) 0.0131(5) Uani 1 1 d . . .
Li1 Li 0.2729(5) 0.1494(3) 0.1793(3) 0.0226(9) Uani 1 1 d . . .
P2 P 0.29681(6) 0.20766(4) 0.35872(4) 0.01140(14) Uani 1 1 d . . .
N2 N 0.2126(2) 0.11359(13) 0.28233(12) 0.0145(4) Uani 1 1 d . . .
C2 C 0.4937(2) 0.40612(16) 0.18527(14) 0.0144(5) Uani 1 1 d . . .
C3 C 0.5950(3) 0.34655(17) 0.17388(15) 0.0179(5) Uani 1 1 d . . .
H3 H 0.5906 0.2869 0.1983 0.022 Uiso 1 1 calc R . .
C4 C 0.7016(3) 0.37348(18) 0.12752(16) 0.0228(6) Uani 1 1 d . . .
H4 H 0.7686 0.3319 0.1193 0.027 Uiso 1 1 calc R . .
C5 C 0.7105(3) 0.46100(19) 0.09317(16) 0.0255(6) Uani 1 1 d . . .
H5 H 0.7835 0.4796 0.0613 0.031 Uiso 1 1 calc R . .
C6 C 0.6130(3) 0.52140(18) 0.10518(16) 0.0252(6) Uani 1 1 d . . .
H6 H 0.6205 0.582 0.0824 0.03 Uiso 1 1 calc R . .
C7 C 0.5042(3) 0.49393(17) 0.15030(15) 0.0185(5) Uani 1 1 d . . .
H7 H 0.4365 0.5354 0.1574 0.022 Uiso 1 1 calc R . .
C8 C 0.2681(2) 0.45906(16) 0.26953(14) 0.0136(5) Uani 1 1 d . . .
C9 C 0.3718(3) 0.54623(16) 0.32096(15) 0.0167(5) Uani 1 1 d . . .
H9 H 0.4804 0.5541 0.3308 0.02 Uiso 1 1 calc R . .
C10 C 0.3162(3) 0.62074(17) 0.35738(15) 0.0200(5) Uani 1 1 d . . .
H10 H 0.3869 0.6788 0.3929 0.024 Uiso 1 1 calc R . .
C11 C 0.1583(3) 0.61080(17) 0.34215(15) 0.0219(6) Uani 1 1 d . . .
H11 H 0.1206 0.6627 0.366 0.026 Uiso 1 1 calc R . .
C12 C 0.0547(3) 0.52513(18) 0.29212(16) 0.0213(5) Uani 1 1 d . . .
H12 H -0.0537 0.5181 0.2824 0.026 Uiso 1 1 calc R . .
C13 C 0.1090(3) 0.44957(17) 0.25616(15) 0.0166(5) Uani 1 1 d . . .
H13 H 0.0374 0.391 0.2222 0.02 Uiso 1 1 calc R . .
C14 C 0.0847(2) 0.27813(16) 0.08455(14) 0.0130(5) Uani 1 1 d . . .
C15 C 0.0806(3) 0.35912(16) 0.03914(15) 0.0170(5) Uani 1 1 d . . .
H15 H 0.1625 0.417 0.0601 0.02 Uiso 1 1 calc R . .
C16 C -0.0415(3) 0.35617(17) -0.03615(15) 0.0194(5) Uani 1 1 d . . .
H16 H -0.0409 0.4125 -0.0653 0.023 Uiso 1 1 calc R . .
C17 C -0.1648(3) 0.27362(17) -0.07038(15) 0.0186(5) Uani 1 1 d . . .
C18 C -0.1607(3) 0.19285(17) -0.02561(15) 0.0186(5) Uani 1 1 d . . .
H18 H -0.2426 0.1351 -0.0472 0.022 Uiso 1 1 calc R . .
C19 C -0.0402(3) 0.19444(16) 0.04973(15) 0.0163(5) Uani 1 1 d . . .
H19 H -0.0417 0.1379 0.0786 0.02 Uiso 1 1 calc R . .
C20 C -0.2949(3) 0.2709(2) -0.15280(17) 0.0302(6) Uani 1 1 d . . .
H20A H -0.2703 0.3303 -0.1795 0.045 Uiso 1 1 calc R . .
H20B H -0.3915 0.2686 -0.1367 0.045 Uiso 1 1 calc R . .
H20C H -0.3076 0.2121 -0.1959 0.045 Uiso 1 1 calc R . .
C21 C 0.4220(2) 0.17490(15) 0.45627(14) 0.0129(5) Uani 1 1 d . . .
C22 C 0.3712(3) 0.15576(16) 0.53020(15) 0.0164(5) Uani 1 1 d . . .
H22 H 0.2737 0.1669 0.5329 0.02 Uiso 1 1 calc R . .
C23 C 0.4613(3) 0.12065(17) 0.59969(16) 0.0223(6) Uani 1 1 d . . .
H23 H 0.4251 0.1073 0.6495 0.027 Uiso 1 1 calc R . .
C24 C 0.6044(3) 0.10482(17) 0.59687(16) 0.0249(6) Uani 1 1 d . . .
H24 H 0.6664 0.081 0.6448 0.03 Uiso 1 1 calc R . .
C25 C 0.6567(3) 0.12388(17) 0.52408(16) 0.0226(6) Uani 1 1 d . . .
H25 H 0.7551 0.1136 0.5222 0.027 Uiso 1 1 calc R . .
C26 C 0.5656(3) 0.15803(16) 0.45363(15) 0.0177(5) Uani 1 1 d . . .
H26 H 0.6013 0.17 0.4034 0.021 Uiso 1 1 calc R . .
C27 C 0.1641(2) 0.26639(16) 0.40013(14) 0.0131(5) Uani 1 1 d . . .
C28 C 0.0068(2) 0.24362(17) 0.35307(15) 0.0171(5) Uani 1 1 d . . .
H28 H -0.032 0.1944 0.3013 0.02 Uiso 1 1 calc R . .
C29 C -0.0934(3) 0.29279(17) 0.38175(16) 0.0205(5) Uani 1 1 d . . .
H29 H -0.2006 0.2771 0.3496 0.025 Uiso 1 1 calc R . .
C30 C -0.0369(3) 0.36447(17) 0.45705(16) 0.0213(5) Uani 1 1 d . . .
H30 H -0.1059 0.3972 0.4769 0.026 Uiso 1 1 calc R . .
C31 C 0.1200(3) 0.38897(17) 0.50380(16) 0.0210(5) Uani 1 1 d . . .
H31 H 0.1583 0.4385 0.5553 0.025 Uiso 1 1 calc R . .
C32 C 0.2204(3) 0.34097(16) 0.47502(15) 0.0174(5) Uani 1 1 d . . .
H32 H 0.3281 0.3586 0.5062 0.021 Uiso 1 1 calc R . .
C33 C 0.1128(2) 0.02585(16) 0.28731(14) 0.0134(5) Uani 1 1 d . . .
C34 C 0.0762(3) -0.05320(16) 0.21741(15) 0.0170(5) Uani 1 1 d . . .
H34 H 0.1178 -0.0445 0.1687 0.02 Uiso 1 1 calc R . .
C35 C -0.0190(3) -0.14388(17) 0.21728(16) 0.0204(5) Uani 1 1 d . . .
H35 H -0.0402 -0.1958 0.1689 0.025 Uiso 1 1 calc R . .
C36 C -0.0839(3) -0.16020(17) 0.28641(16) 0.0191(5) Uani 1 1 d . . .
C37 C -0.0497(3) -0.08212(17) 0.35511(16) 0.0201(5) Uani 1 1 d . . .
H37 H -0.0935 -0.091 0.4029 0.024 Uiso 1 1 calc R . .
C38 C 0.0468(3) 0.00919(17) 0.35687(15) 0.0178(5) Uani 1 1 d . . .
H38 H 0.068 0.0606 0.4057 0.021 Uiso 1 1 calc R . .
C39 C -0.1908(3) -0.25885(18) 0.28506(18) 0.0292(6) Uani 1 1 d . . .
H39A H -0.2992 -0.2546 0.2628 0.044 Uiso 1 1 calc R . .
H39B H -0.1711 -0.275 0.3456 0.044 Uiso 1 1 calc R . .
H39C H -0.1711 -0.3105 0.2458 0.044 Uiso 1 1 calc R . .
O1_1 O 0.34973(19) 0.08635(12) 0.09355(11) 0.0235(4) Uani 1 1 d . . .
C1_1 C 0.5420(3) 0.0453(2) 0.20931(17) 0.0368(7) Uani 1 1 d . . .
H1A_1 H 0.4632 -0.0061 0.2208 0.055 Uiso 1 1 calc R . .
H1B_1 H 0.5524 0.108 0.2466 0.055 Uiso 1 1 calc R . .
H1C_1 H 0.6418 0.0264 0.2236 0.055 Uiso 1 1 calc R . .
C2_1 C 0.4940(3) 0.05680(19) 0.11300(16) 0.0237(6) Uani 1 1 d . . .
H2A_1 H 0.5746 0.1073 0.1006 0.028 Uiso 1 1 calc R . .
H2B_1 H 0.482 -0.0066 0.0749 0.028 Uiso 1 1 calc R . .
C3_1 C 0.2844(3) 0.09184(19) -0.00006(16) 0.0250(6) Uani 1 1 d . . .
H3A_1 H 0.1742 0.0945 -0.0109 0.03 Uiso 1 1 calc R . .
H3B_1 H 0.2874 0.0309 -0.0367 0.03 Uiso 1 1 calc R . .
C4_1 C 0.3688(3) 0.1801(2) -0.02984(17) 0.0311(6) Uani 1 1 d . . .
H4A_1 H 0.3213 0.1788 -0.0936 0.047 Uiso 1 1 calc R . .
H4B_1 H 0.4782 0.1781 -0.0193 0.047 Uiso 1 1 calc R . .
H4C_1 H 0.362 0.2408 0.004 0.047 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cl1 C1 1.802(2) . ?
P1 N1 1.5962(18) . ?
P1 C1 1.749(2) . ?
P1 C8 1.815(2) . ?
P1 C2 1.825(2) . ?
P1 Li1 2.803(4) . ?
N1 C14 1.391(3) . ?
N1 Li1 1.969(4) . ?
C1 P2 1.766(2) . ?
C1 Li1 2.606(5) . ?
Li1 O1_1 1.902(4) . ?
Li1 N2 1.926(4) . ?
Li1 P2 2.798(4) . ?
P2 N2 1.6022(19) . ?
P2 C27 1.816(2) . ?
P2 C21 1.818(2) . ?
N2 C33 1.400(3) . ?
C2 C7 1.391(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.383(3) . ?
C5 C6 1.382(4) . ?
C6 C7 1.387(3) . ?
C8 C13 1.398(3) . ?
C8 C9 1.409(3) . ?
C9 C10 1.388(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.388(3) . ?
C14 C15 1.399(3) . ?
C14 C19 1.411(3) . ?
C15 C16 1.391(3) . ?
C16 C17 1.392(3) . ?
C17 C18 1.391(3) . ?
C17 C20 1.505(3) . ?
C18 C19 1.387(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.396(3) . ?
C22 C23 1.383(3) . ?
C23 C24 1.387(3) . ?
C24 C25 1.383(3) . ?
C25 C26 1.390(3) . ?
C27 C28 1.393(3) . ?
C27 C32 1.402(3) . ?
C28 C29 1.391(3) . ?
C29 C30 1.383(3) . ?
C30 C31 1.389(3) . ?
C31 C32 1.383(3) . ?
C33 C34 1.401(3) . ?
C33 C38 1.402(3) . ?
C34 C35 1.390(3) . ?
C35 C36 1.388(3) . ?
C36 C37 1.383(3) . ?
C36 C39 1.521(3) . ?
C37 C38 1.395(3) . ?
O1_1 C2_1 1.432(3) . ?
O1_1 C3_1 1.452(3) . ?
C1_1 C2_1 1.497(3) . ?
C3_1 C4_1 1.506(3) . ?

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
N1 P1 C1 104.07(10) . . ?
N1 P1 C8 113.98(10) . . ?
C1 P1 C8 113.70(10) . . ?
N1 P1 C2 113.01(10) . . ?
C1 P1 C2 105.77(10) . . ?
C8 P1 C2 106.17(10) . . ?
N1 P1 Li1 43.17(10) . . ?
C1 P1 Li1 65.11(11) . . ?
C8 P1 Li1 146.95(11) . . ?
C2 P1 Li1 105.64(11) . . ?
C14 N1 P1 131.14(15) . . ?
C14 N1 Li1 123.77(18) . . ?
P1 N1 Li1 103.15(15) . . ?
P1 C1 P2 121.59(12) . . ?
P1 C1 Cl1 108.69(11) . . ?
P2 C1 Cl1 112.02(12) . . ?
P1 C1 Li1 77.37(11) . . ?
P2 C1 Li1 76.96(11) . . ?
Cl1 C1 Li1 161.54(15) . . ?
O1_1 Li1 N2 135.0(2) . . ?
O1_1 Li1 N1 119.8(2) . . ?
N2 Li1 N1 104.4(2) . . ?
O1_1 Li1 C1 130.4(2) . . ?
N2 Li1 C1 71.48(14) . . ?
N1 Li1 C1 68.85(14) . . ?
O1_1 Li1 P2 148.7(2) . . ?
N2 Li1 P2 33.64(9) . . ?
N1 Li1 P2 85.51(14) . . ?
C1 Li1 P2 37.93(7) . . ?
O1_1 Li1 P1 124.11(19) . . ?
N2 Li1 P1 96.97(16) . . ?
N1 Li1 P1 33.68(8) . . ?
C1 Li1 P1 37.52(7) . . ?
P2 Li1 P1 66.43(9) . . ?
N2 P2 C1 106.71(10) . . ?
N2 P2 C27 114.08(10) . . ?
C1 P2 C27 111.10(10) . . ?
N2 P2 C21 111.71(10) . . ?
C1 P2 C21 107.76(10) . . ?
C27 P2 C21 105.37(10) . . ?
N2 P2 Li1 41.76(10) . . ?
C1 P2 Li1 65.11(11) . . ?
C27 P2 Li1 126.09(11) . . ?
C21 P2 Li1 127.61(11) . . ?
C33 N2 P2 128.29(16) . . ?
C33 N2 Li1 127.08(19) . . ?
P2 N2 Li1 104.59(15) . . ?
C7 C2 C3 118.5(2) . . ?
C7 C2 P1 123.14(17) . . ?
C3 C2 P1 117.58(17) . . ?
C4 C3 C2 120.8(2) . . ?
C5 C4 C3 119.9(2) . . ?
C6 C5 C4 120.0(2) . . ?
C5 C6 C7 120.4(2) . . ?
C6 C7 C2 120.4(2) . . ?
C13 C8 C9 118.6(2) . . ?
C13 C8 P1 119.06(17) . . ?
C9 C8 P1 122.10(17) . . ?
C10 C9 C8 120.4(2) . . ?
C11 C10 C9 120.2(2) . . ?
C10 C11 C12 120.1(2) . . ?
C11 C12 C13 120.2(2) . . ?
C12 C13 C8 120.5(2) . . ?
N1 C14 C15 126.2(2) . . ?
N1 C14 C19 117.11(19) . . ?
C15 C14 C19 116.62(19) . . ?
C16 C15 C14 120.9(2) . . ?
C15 C16 C17 122.4(2) . . ?
C18 C17 C16 116.8(2) . . ?
C18 C17 C20 121.4(2) . . ?
C16 C17 C20 121.8(2) . . ?
C19 C18 C17 121.7(2) . . ?
C18 C19 C14 121.6(2) . . ?
C22 C21 C26 118.8(2) . . ?
C22 C21 P2 121.41(17) . . ?
C26 C21 P2 119.43(17) . . ?
C23 C22 C21 120.6(2) . . ?
C22 C23 C24 120.2(2) . . ?
C25 C24 C23 119.8(2) . . ?
C24 C25 C26 120.1(2) . . ?
C25 C26 C21 120.4(2) . . ?
C28 C27 C32 119.3(2) . . ?
C28 C27 P2 120.01(17) . . ?
C32 C27 P2 120.49(17) . . ?
C29 C28 C27 120.1(2) . . ?
C30 C29 C28 120.0(2) . . ?
C29 C30 C31 120.5(2) . . ?
C32 C31 C30 119.7(2) . . ?
C31 C32 C27 120.4(2) . . ?
N2 C33 C34 117.7(2) . . ?
N2 C33 C38 125.8(2) . . ?
C34 C33 C38 116.5(2) . . ?
C35 C34 C33 121.9(2) . . ?
C36 C35 C34 121.4(2) . . ?
C37 C36 C35 117.0(2) . . ?
C37 C36 C39 121.8(2) . . ?
C35 C36 C39 121.2(2) . . ?
C36 C37 C38 122.5(2) . . ?
C37 C38 C33 120.7(2) . . ?
C2_1 O1_1 C3_1 113.98(17) . . ?
C2_1 O1_1 Li1 125.10(19) . . ?
C3_1 O1_1 Li1 118.66(18) . . ?
O1_1 C2_1 C1_1 108.9(2) . . ?
O1_1 C3_1 C4_1 113.3(2) . . ?

_database_code_depnum_ccdc_archive 'CCDC 990400'
