# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1.8MeCN
_database_code_depnum_ccdc_archive 'CCDC 895364'
_audit_update_record             
;
2014-10-07 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C134 H163 Li N O14 V2 1-, C8 H12 N4 Li 1+, 8(C2 H3 N) '
_chemical_formula_sum            'C158 H199 Li2 N13 O14 V2'
_chemical_formula_weight         2620.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   61.082(3)
_cell_length_b                   20.4495(10)
_cell_length_c                   25.7085(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0954(8)
_cell_angle_gamma                90.00
_cell_volume                     32112(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27767
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.01

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11216
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   'SADABS v2.08, Sheldrick, G.M., (2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            115060
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.00
_reflns_number_total             28282
_reflns_number_gt                17140
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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)+(0.1545P)²+158.3760P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom except some OH coords freely refined'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         28282
_refine_ls_number_parameters     1883
_refine_ls_number_restraints     810
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.1179
_refine_ls_wR_factor_ref         0.3571
_refine_ls_wR_factor_gt          0.3130
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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
V1 V 0.140377(16) 0.68377(6) 0.00852(3) 0.0468(3) Uani 1 1 d . . .
V2 V 0.085031(15) 0.80211(6) 0.13841(3) 0.0489(3) Uani 1 1 d . . .
O1 O 0.16504(6) 0.6312(2) 0.01611(14) 0.0528(11) Uani 1 1 d . . .
O2 O 0.12342(6) 0.6215(2) 0.03765(14) 0.0508(10) Uani 1 1 d . . .
O3 O 0.06357(7) 0.7408(2) 0.12031(16) 0.0568(11) Uani 1 1 d . . .
O4 O 0.08154(7) 0.7758(2) 0.20912(15) 0.0564(11) Uani 1 1 d . . .
O5 O 0.11824(8) 0.7306(3) 0.24164(15) 0.0677(13) Uani 1 1 d D . .
H5 H 0.1078 0.7543 0.2317 0.102 Uiso 1 1 calc R . .
O6 O 0.14767(6) 0.6768(3) 0.17735(15) 0.0607(12) Uani 1 1 d D . .
H6 H 0.1379(10) 0.692(4) 0.198(3) 0.091 Uiso 1 1 d D . .
O7 O 0.15905(6) 0.7370(2) -0.03376(13) 0.0478(10) Uani 1 1 d . . .
O8 O 0.11993(6) 0.6879(2) -0.04560(14) 0.0478(10) Uani 1 1 d . . .
O9 O 0.08172(6) 0.8364(2) 0.07366(14) 0.0490(10) Uani 1 1 d . . .
O10 O 0.08347(6) 0.8862(2) 0.16568(14) 0.0527(11) Uani 1 1 d . . .
O11 O 0.13691(6) 0.9192(2) 0.06695(16) 0.0569(11) Uani 1 1 d . . .
H11 H 0.1452 0.8973 0.0475 0.085 Uiso 1 1 calc R . .
O12 O 0.16589(6) 0.8535(2) 0.00483(16) 0.0564(11) Uani 1 1 d . . .
H12 H 0.1659 0.8125 0.0052 0.085 Uiso 1 1 calc R . .
Li1 Li 0.14091(17) 0.7540(6) 0.1272(4) 0.059(3) Uani 1 1 d . . .
O13 O 0.13837(6) 0.7390(2) 0.05263(14) 0.0501(10) Uani 1 1 d . . .
O14 O 0.10976(6) 0.7747(2) 0.13474(13) 0.0569(12) Uani 1 1 d . . .
C1 C 0.16666(10) 0.5764(4) 0.0461(2) 0.0541(17) Uani 1 1 d . . .
C2 C 0.17805(10) 0.5827(4) 0.0944(2) 0.0586(18) Uani 1 1 d . . .
C3 C 0.18156(13) 0.5248(5) 0.1215(3) 0.074(2) Uani 1 1 d . . .
H3 H 0.1891 0.5276 0.1537 0.089 Uiso 1 1 calc R . .
C4 C 0.17504(15) 0.4647(4) 0.1054(3) 0.080(2) Uani 1 1 d . A .
C5 C 0.16269(13) 0.4620(4) 0.0598(3) 0.076(2) Uani 1 1 d . . .
H5A H 0.1573 0.4209 0.0481 0.091 Uiso 1 1 calc R . .
C6 C 0.15802(11) 0.5177(4) 0.0312(2) 0.0563(17) Uani 1 1 d . . .
C7 C 0.18054(17) 0.4027(6) 0.1373(4) 0.117(3) Uani 1 1 d DU . .
C8 C 0.1734(4) 0.3387(8) 0.1085(8) 0.148(8) Uani 0.617(16) 1 d PDU A 1
H8A H 0.1797 0.3006 0.1264 0.223 Uiso 0.617(16) 1 calc PR A 1
H8B H 0.1787 0.3399 0.0726 0.223 Uiso 0.617(16) 1 calc PR A 1
H8C H 0.1574 0.3354 0.1086 0.223 Uiso 0.617(16) 1 calc PR A 1
C9 C 0.1729(3) 0.4070(9) 0.1904(6) 0.114(6) Uani 0.617(16) 1 d PDU A 1
H9A H 0.1772 0.3676 0.2095 0.171 Uiso 0.617(16) 1 calc PR A 1
H9B H 0.1569 0.4107 0.1905 0.171 Uiso 0.617(16) 1 calc PR A 1
H9C H 0.1793 0.4456 0.2071 0.171 Uiso 0.617(16) 1 calc PR A 1
C10 C 0.2070(2) 0.3981(11) 0.1396(9) 0.139(8) Uani 0.617(16) 1 d PDU A 1
H10A H 0.2128 0.4352 0.1594 0.208 Uiso 0.617(16) 1 calc PR A 1
H10B H 0.2129 0.3992 0.1042 0.208 Uiso 0.617(16) 1 calc PR A 1
H10C H 0.2113 0.3572 0.1565 0.208 Uiso 0.617(16) 1 calc PR A 1
C8X C 0.1570(3) 0.3680(14) 0.1484(13) 0.130(10) Uani 0.383(16) 1 d PDU A 2
H8D H 0.1499 0.3572 0.1152 0.195 Uiso 0.383(16) 1 calc PR A 2
H8E H 0.1476 0.3980 0.1681 0.195 Uiso 0.383(16) 1 calc PR A 2
H8F H 0.1593 0.3279 0.1686 0.195 Uiso 0.383(16) 1 calc PR A 2
C9X C 0.1900(6) 0.4146(17) 0.1879(9) 0.160(12) Uani 0.383(16) 1 d PDU A 2
H9D H 0.1812 0.4469 0.2066 0.240 Uiso 0.383(16) 1 calc PR A 2
H9E H 0.2050 0.4312 0.1838 0.240 Uiso 0.383(16) 1 calc PR A 2
H9F H 0.1904 0.3736 0.2077 0.240 Uiso 0.383(16) 1 calc PR A 2
C10X C 0.1935(6) 0.3533(13) 0.1025(12) 0.136(10) Uani 0.383(16) 1 d PDU A 2
H10D H 0.1863 0.3495 0.0686 0.203 Uiso 0.383(16) 1 calc PR A 2
H10E H 0.1938 0.3104 0.1194 0.203 Uiso 0.383(16) 1 calc PR A 2
H10F H 0.2085 0.3691 0.0977 0.203 Uiso 0.383(16) 1 calc PR A 2
C11 C 0.14226(12) 0.5134(4) -0.0148(2) 0.0638(19) Uani 1 1 d . . .
H11A H 0.1450 0.5505 -0.0387 0.077 Uiso 1 1 calc R . .
H11B H 0.1450 0.4724 -0.0341 0.077 Uiso 1 1 calc R . .
C12 C 0.11065(10) 0.5694(3) 0.0282(2) 0.0505(15) Uani 1 1 d . . .
C13 C 0.11885(12) 0.5148(3) 0.0026(2) 0.0551(16) Uani 1 1 d . . .
C14 C 0.10500(14) 0.4619(4) -0.0050(3) 0.073(2) Uani 1 1 d . . .
H14 H 0.1107 0.4242 -0.0217 0.087 Uiso 1 1 calc R . .
C15 C 0.08326(15) 0.4613(4) 0.0104(3) 0.080(2) Uani 1 1 d . . .
C16 C 0.07549(13) 0.5179(4) 0.0353(3) 0.080(2) Uani 1 1 d . . .
H16 H 0.0605 0.5196 0.0453 0.096 Uiso 1 1 calc R . .
C17 C 0.08878(11) 0.5717(4) 0.0461(3) 0.0626(18) Uani 1 1 d . . .
C18 C 0.06800(17) 0.4044(5) -0.0002(4) 0.106(3) Uani 1 1 d U . .
C19 C 0.05291(17) 0.4234(6) -0.0463(5) 0.137(4) Uani 1 1 d U . .
H19A H 0.0436 0.3861 -0.0554 0.206 Uiso 1 1 calc R . .
H19B H 0.0619 0.4354 -0.0763 0.206 Uiso 1 1 calc R . .
H19C H 0.0437 0.4606 -0.0363 0.206 Uiso 1 1 calc R . .
C20 C 0.0557(3) 0.3849(8) 0.0471(7) 0.198(7) Uani 1 1 d U . .
H20A H 0.0660 0.3787 0.0760 0.297 Uiso 1 1 calc R . .
H20B H 0.0479 0.3439 0.0404 0.297 Uiso 1 1 calc R . .
H20C H 0.0452 0.4193 0.0561 0.297 Uiso 1 1 calc R . .
C21 C 0.0810(2) 0.3441(5) -0.0189(5) 0.138(4) Uani 1 1 d U . .
H21A H 0.0918 0.3319 0.0076 0.207 Uiso 1 1 calc R . .
H21B H 0.0885 0.3546 -0.0515 0.207 Uiso 1 1 calc R . .
H21C H 0.0709 0.3075 -0.0246 0.207 Uiso 1 1 calc R . .
C22 C 0.08065(11) 0.6316(4) 0.0727(3) 0.0676(19) Uani 1 1 d . . .
H22A H 0.0712 0.6554 0.0478 0.081 Uiso 1 1 calc R . .
H22B H 0.0935 0.6599 0.0797 0.081 Uiso 1 1 calc R . .
C23 C 0.05950(10) 0.6831(4) 0.1439(3) 0.0621(18) Uani 1 1 d . . .
C24 C 0.06789(10) 0.6249(4) 0.1237(3) 0.0607(18) Uani 1 1 d . . .
C25 C 0.06424(10) 0.5675(4) 0.1493(3) 0.070(2) Uani 1 1 d . . .
H25 H 0.0700 0.5281 0.1351 0.084 Uiso 1 1 calc R . .
C26 C 0.05225(12) 0.5643(5) 0.1962(3) 0.081(2) Uani 1 1 d . B .
C27 C 0.04307(12) 0.6225(5) 0.2128(4) 0.080(2) Uani 1 1 d . . .
H27 H 0.0340 0.6216 0.2427 0.096 Uiso 1 1 calc R . .
C28 C 0.04631(11) 0.6806(4) 0.1889(3) 0.070(2) Uani 1 1 d . . .
C29 C 0.04860(13) 0.5000(5) 0.2246(4) 0.091(2) Uani 1 1 d DU . .
C30 C 0.0245(2) 0.4871(12) 0.2275(10) 0.117(7) Uani 0.567(18) 1 d PDU B 1
H30A H 0.0221 0.4413 0.2371 0.175 Uiso 0.567(18) 1 calc PR B 1
H30B H 0.0178 0.4959 0.1936 0.175 Uiso 0.567(18) 1 calc PR B 1
H30C H 0.0180 0.5157 0.2539 0.175 Uiso 0.567(18) 1 calc PR B 1
C31 C 0.0592(4) 0.4425(9) 0.1943(8) 0.118(7) Uani 0.567(18) 1 d PDU B 1
H31A H 0.0748 0.4520 0.1885 0.177 Uiso 0.567(18) 1 calc PR B 1
H31B H 0.0518 0.4371 0.1608 0.177 Uiso 0.567(18) 1 calc PR B 1
H31C H 0.0578 0.4022 0.2146 0.177 Uiso 0.567(18) 1 calc PR B 1
C32 C 0.0596(4) 0.5048(10) 0.2752(7) 0.115(7) Uani 0.567(18) 1 d PDU B 1
H32A H 0.0567 0.5479 0.2904 0.172 Uiso 0.567(18) 1 calc PR B 1
H32B H 0.0754 0.4989 0.2706 0.172 Uiso 0.567(18) 1 calc PR B 1
H32C H 0.0539 0.4708 0.2984 0.172 Uiso 0.567(18) 1 calc PR B 1
C30X C 0.0324(4) 0.4557(13) 0.1991(10) 0.114(8) Uani 0.433(18) 1 d PDU B 2
H30D H 0.0308 0.4157 0.2197 0.172 Uiso 0.433(18) 1 calc PR B 2
H30E H 0.0375 0.4445 0.1641 0.172 Uiso 0.433(18) 1 calc PR B 2
H30F H 0.0182 0.4779 0.1967 0.172 Uiso 0.433(18) 1 calc PR B 2
C31X C 0.0700(3) 0.4606(13) 0.2348(12) 0.122(10) Uani 0.433(18) 1 d PDU B 2
H31D H 0.0807 0.4887 0.2523 0.182 Uiso 0.433(18) 1 calc PR B 2
H31E H 0.0760 0.4454 0.2016 0.182 Uiso 0.433(18) 1 calc PR B 2
H31F H 0.0667 0.4228 0.2569 0.182 Uiso 0.433(18) 1 calc PR B 2
C32X C 0.0404(4) 0.5084(12) 0.2815(7) 0.109(8) Uani 0.433(18) 1 d PDU B 2
H32D H 0.0502 0.5384 0.3002 0.164 Uiso 0.433(18) 1 calc PR B 2
H32E H 0.0403 0.4658 0.2990 0.164 Uiso 0.433(18) 1 calc PR B 2
H32F H 0.0255 0.5264 0.2812 0.164 Uiso 0.433(18) 1 calc PR B 2
C33 C 0.03527(13) 0.7425(4) 0.2075(3) 0.083(2) Uani 1 1 d . . .
H33A H 0.0341 0.7730 0.1777 0.099 Uiso 1 1 calc R . .
H33B H 0.0202 0.7314 0.2187 0.099 Uiso 1 1 calc R . .
C34 C 0.06828(13) 0.7961(4) 0.2494(2) 0.0639(19) Uani 1 1 d . . .
C35 C 0.04641(14) 0.7774(4) 0.2512(3) 0.082(3) Uani 1 1 d . . .
C36 C 0.03480(17) 0.7947(5) 0.2955(4) 0.098(3) Uani 1 1 d . . .
H36 H 0.0198 0.7823 0.2967 0.118 Uiso 1 1 calc R . .
C37 C 0.04244(19) 0.8260(6) 0.3353(4) 0.103(4) Uani 1 1 d . C .
C38 C 0.0642(2) 0.8471(4) 0.3330(3) 0.096(3) Uani 1 1 d . . .
H38 H 0.0701 0.8720 0.3609 0.116 Uiso 1 1 calc R . .
C39 C 0.07789(15) 0.8315(4) 0.2887(3) 0.075(2) Uani 1 1 d . . .
C40 C 0.02881(16) 0.8378(6) 0.3855(3) 0.110(3) Uani 1 1 d DU . .
C41 C 0.00417(17) 0.8194(7) 0.3765(4) 0.082(4) Uani 0.654(16) 1 d PDU C 1
H41A H 0.0029 0.7722 0.3703 0.123 Uiso 0.654(16) 1 calc PR C 1
H41B H -0.0015 0.8432 0.3463 0.123 Uiso 0.654(16) 1 calc PR C 1
H41C H -0.0043 0.8312 0.4074 0.123 Uiso 0.654(16) 1 calc PR C 1
C42 C 0.0270(3) 0.9075(8) 0.3974(6) 0.107(5) Uani 0.654(16) 1 d PDU C 1
H42A H 0.0204 0.9304 0.3679 0.160 Uiso 0.654(16) 1 calc PR C 1
H42B H 0.0417 0.9254 0.4041 0.160 Uiso 0.654(16) 1 calc PR C 1
H42C H 0.0179 0.9134 0.4284 0.160 Uiso 0.654(16) 1 calc PR C 1
C43 C 0.0395(3) 0.8019(8) 0.4290(7) 0.075(5) Uani 0.654(16) 1 d PDU C 1
H43A H 0.0420 0.7564 0.4187 0.113 Uiso 0.654(16) 1 calc PR C 1
H43B H 0.0299 0.8030 0.4596 0.113 Uiso 0.654(16) 1 calc PR C 1
H43C H 0.0535 0.8226 0.4374 0.113 Uiso 0.654(16) 1 calc PR C 1
C41X C 0.0123(5) 0.8879(15) 0.3767(13) 0.122(10) Uani 0.346(16) 1 d PDU C 2
H41D H -0.0010 0.8676 0.3625 0.183 Uiso 0.346(16) 1 calc PR C 2
H41E H 0.0178 0.9202 0.3519 0.183 Uiso 0.346(16) 1 calc PR C 2
H41F H 0.0088 0.9096 0.4096 0.183 Uiso 0.346(16) 1 calc PR C 2
C42X C 0.0449(3) 0.8893(12) 0.4126(9) 0.110(7) Uani 0.346(16) 1 d PDU C 2
H42D H 0.0597 0.8709 0.4142 0.165 Uiso 0.346(16) 1 calc PR C 2
H42E H 0.0397 0.8986 0.4478 0.165 Uiso 0.346(16) 1 calc PR C 2
H42F H 0.0451 0.9298 0.3922 0.165 Uiso 0.346(16) 1 calc PR C 2
C43X C 0.0339(5) 0.7874(15) 0.4258(12) 0.079(8) Uani 0.346(16) 1 d PDU C 2
H43D H 0.0281 0.7449 0.4147 0.118 Uiso 0.346(16) 1 calc PR C 2
H43E H 0.0272 0.8000 0.4589 0.118 Uiso 0.346(16) 1 calc PR C 2
H43F H 0.0498 0.7841 0.4303 0.118 Uiso 0.346(16) 1 calc PR C 2
C44 C 0.10106(17) 0.8537(4) 0.2870(3) 0.086(3) Uani 1 1 d . . .
H44A H 0.1020 0.8972 0.3037 0.103 Uiso 1 1 calc R . .
H44B H 0.1054 0.8590 0.2502 0.103 Uiso 1 1 calc R . .
C45 C 0.12509(12) 0.7505(4) 0.2910(2) 0.0625(19) Uani 1 1 d . . .
C46 C 0.11738(14) 0.8080(4) 0.3136(2) 0.073(2) Uani 1 1 d . . .
C47 C 0.12515(16) 0.8230(5) 0.3642(3) 0.090(3) Uani 1 1 d . . .
H47 H 0.1200 0.8616 0.3808 0.108 Uiso 1 1 calc R . .
C48 C 0.13964(16) 0.7843(6) 0.3896(3) 0.095(3) Uani 1 1 d . . .
C49 C 0.14687(12) 0.7279(5) 0.3653(3) 0.082(3) Uani 1 1 d . . .
H49 H 0.1570 0.7004 0.3830 0.099 Uiso 1 1 calc R . .
C50 C 0.13985(11) 0.7098(4) 0.3153(2) 0.064(2) Uani 1 1 d . . .
C51 C 0.14850(18) 0.8028(7) 0.4442(3) 0.123(4) Uani 1 1 d U . .
C52 C 0.1373(2) 0.8680(7) 0.4652(4) 0.145(4) Uani 1 1 d U . .
H52A H 0.1217 0.8603 0.4709 0.217 Uiso 1 1 calc R . .
H52B H 0.1392 0.9031 0.4396 0.217 Uiso 1 1 calc R . .
H52C H 0.1442 0.8809 0.4981 0.217 Uiso 1 1 calc R . .
C53 C 0.1426(2) 0.7507(8) 0.4817(3) 0.158(5) Uani 1 1 d U . .
H53A H 0.1510 0.7110 0.4738 0.237 Uiso 1 1 calc R . .
H53B H 0.1269 0.7412 0.4791 0.237 Uiso 1 1 calc R . .
H53C H 0.1461 0.7653 0.5171 0.237 Uiso 1 1 calc R . .
C54 C 0.17206(17) 0.8206(7) 0.4392(4) 0.134(4) Uani 1 1 d U . .
H54A H 0.1774 0.8383 0.4723 0.202 Uiso 1 1 calc R . .
H54B H 0.1738 0.8536 0.4118 0.202 Uiso 1 1 calc R . .
H54C H 0.1805 0.7815 0.4301 0.202 Uiso 1 1 calc R . .
C55 C 0.14699(11) 0.6466(4) 0.2900(3) 0.068(2) Uani 1 1 d . . .
H55A H 0.1348 0.6307 0.2680 0.081 Uiso 1 1 calc R . .
H55B H 0.1493 0.6139 0.3178 0.081 Uiso 1 1 calc R . .
C56 C 0.16699(10) 0.6602(4) 0.2031(2) 0.0582(17) Uani 1 1 d . . .
C57 C 0.16762(10) 0.6488(4) 0.2566(2) 0.067(2) Uani 1 1 d . . .
C58 C 0.18737(11) 0.6342(5) 0.2800(3) 0.078(2) Uani 1 1 d . . .
H58 H 0.1877 0.6273 0.3166 0.094 Uiso 1 1 calc R . .
C59 C 0.20681(11) 0.6291(5) 0.2521(3) 0.081(3) Uani 1 1 d . . .
C60 C 0.20540(11) 0.6378(4) 0.1984(3) 0.075(2) Uani 1 1 d . . .
H60 H 0.2183 0.6339 0.1782 0.090 Uiso 1 1 calc R . .
C61 C 0.18566(10) 0.6521(4) 0.1730(2) 0.0618(18) Uani 1 1 d . . .
C62 C 0.22822(12) 0.6144(6) 0.2805(4) 0.106(3) Uani 1 1 d U . .
C63 C 0.23467(19) 0.6785(7) 0.3119(5) 0.158(4) Uani 1 1 d U . .
H63A H 0.2224 0.6915 0.3343 0.236 Uiso 1 1 calc R . .
H63B H 0.2379 0.7139 0.2874 0.236 Uiso 1 1 calc R . .
H63C H 0.2476 0.6697 0.3334 0.236 Uiso 1 1 calc R . .
C64 C 0.22521(15) 0.5614(7) 0.3184(5) 0.135(4) Uani 1 1 d U . .
H64A H 0.2174 0.5250 0.3019 0.202 Uiso 1 1 calc R . .
H64B H 0.2167 0.5775 0.3480 0.202 Uiso 1 1 calc R . .
H64C H 0.2395 0.5462 0.3306 0.202 Uiso 1 1 calc R . .
C65 C 0.24626(13) 0.6018(9) 0.2426(5) 0.172(6) Uani 1 1 d U . .
H65A H 0.2602 0.5986 0.2612 0.258 Uiso 1 1 calc R . .
H65B H 0.2470 0.6378 0.2175 0.258 Uiso 1 1 calc R . .
H65C H 0.2434 0.5608 0.2241 0.258 Uiso 1 1 calc R . .
C66 C 0.18461(10) 0.6491(4) 0.1141(2) 0.0621(19) Uani 1 1 d . . .
H66A H 0.1739 0.6820 0.1014 0.074 Uiso 1 1 calc R . .
H66B H 0.1991 0.6606 0.0997 0.074 Uiso 1 1 calc R . .
C67 C 0.17542(9) 0.7243(3) -0.0682(2) 0.0481(14) Uani 1 1 d . . .
C68 C 0.19699(10) 0.7348(3) -0.0529(2) 0.0501(15) Uani 1 1 d . . .
C69 C 0.21399(10) 0.7248(3) -0.0887(2) 0.0558(16) Uani 1 1 d . . .
H69 H 0.2287 0.7318 -0.0781 0.067 Uiso 1 1 calc R . .
C70 C 0.20972(11) 0.7047(3) -0.1396(2) 0.0579(17) Uani 1 1 d . . .
C71 C 0.18793(10) 0.6939(3) -0.1533(2) 0.0574(17) Uani 1 1 d . . .
H71 H 0.1848 0.6797 -0.1877 0.069 Uiso 1 1 calc R . .
C72 C 0.17054(10) 0.7030(3) -0.1191(2) 0.0534(16) Uani 1 1 d . . .
C73 C 0.22824(12) 0.6932(4) -0.1789(3) 0.070(2) Uani 1 1 d . . .
C74 C 0.23079(18) 0.6193(5) -0.1880(4) 0.112(4) Uani 1 1 d . . .
H74A H 0.2412 0.6117 -0.2163 0.168 Uiso 1 1 calc R . .
H74B H 0.2166 0.6004 -0.1973 0.168 Uiso 1 1 calc R . .
H74C H 0.2362 0.5985 -0.1561 0.168 Uiso 1 1 calc R . .
C75 C 0.24988(12) 0.7215(5) -0.1606(3) 0.093(3) Uani 1 1 d . . .
H75A H 0.2484 0.7688 -0.1560 0.140 Uiso 1 1 calc R . .
H75B H 0.2612 0.7126 -0.1866 0.140 Uiso 1 1 calc R . .
H75C H 0.2540 0.7013 -0.1275 0.140 Uiso 1 1 calc R . .
C76 C 0.22283(13) 0.7253(5) -0.2308(2) 0.081(2) Uani 1 1 d . . .
H76A H 0.2229 0.7729 -0.2266 0.121 Uiso 1 1 calc R . .
H76B H 0.2083 0.7110 -0.2424 0.121 Uiso 1 1 calc R . .
H76C H 0.2338 0.7126 -0.2566 0.121 Uiso 1 1 calc R . .
C77 C 0.14736(10) 0.6884(4) -0.1353(2) 0.0567(17) Uani 1 1 d . . .
H77A H 0.1426 0.6479 -0.1175 0.068 Uiso 1 1 calc R . .
H77B H 0.1473 0.6795 -0.1732 0.068 Uiso 1 1 calc R . .
C78 C 0.11756(9) 0.7383(3) -0.0795(2) 0.0458(14) Uani 1 1 d . . .
C79 C 0.13053(10) 0.7418(3) -0.1242(2) 0.0486(15) Uani 1 1 d . . .
C80 C 0.12754(10) 0.7946(3) -0.1577(2) 0.0541(16) Uani 1 1 d . . .
H80 H 0.1365 0.7976 -0.1878 0.065 Uiso 1 1 calc R . .
C81 C 0.11212(10) 0.8429(3) -0.1492(2) 0.0550(16) Uani 1 1 d . . .
C82 C 0.09917(10) 0.8369(3) -0.1048(2) 0.0488(15) Uani 1 1 d . . .
H82 H 0.0884 0.8692 -0.0979 0.059 Uiso 1 1 calc R . .
C83 C 0.10159(9) 0.7850(3) -0.0704(2) 0.0467(14) Uani 1 1 d . . .
C84 C 0.10987(12) 0.9001(4) -0.1870(3) 0.0656(19) Uani 1 1 d . . .
C85 C 0.08938(15) 0.9404(5) -0.1774(4) 0.109(4) Uani 1 1 d . . .
H85A H 0.0892 0.9552 -0.1412 0.163 Uiso 1 1 calc R . .
H85B H 0.0764 0.9136 -0.1843 0.163 Uiso 1 1 calc R . .
H85C H 0.0893 0.9784 -0.2006 0.163 Uiso 1 1 calc R . .
C86 C 0.12986(18) 0.9432(5) -0.1836(4) 0.112(3) Uani 1 1 d . . .
H86A H 0.1319 0.9575 -0.1475 0.167 Uiso 1 1 calc R . .
H86B H 0.1279 0.9815 -0.2060 0.167 Uiso 1 1 calc R . .
H86C H 0.1428 0.9186 -0.1950 0.167 Uiso 1 1 calc R . .
C87 C 0.10763(18) 0.8747(5) -0.2429(3) 0.104(3) Uani 1 1 d . . .
H87A H 0.1044 0.9113 -0.2663 0.157 Uiso 1 1 calc R . .
H87B H 0.0957 0.8426 -0.2446 0.157 Uiso 1 1 calc R . .
H87C H 0.1214 0.8539 -0.2535 0.157 Uiso 1 1 calc R . .
C88 C 0.08816(10) 0.7768(4) -0.0206(2) 0.0565(17) Uani 1 1 d . . .
H88A H 0.0830 0.7310 -0.0194 0.068 Uiso 1 1 calc R . .
H88B H 0.0983 0.7827 0.0092 0.068 Uiso 1 1 calc R . .
C89 C 0.06608(9) 0.8483(3) 0.0379(2) 0.0452(14) Uani 1 1 d . . .
C90 C 0.06864(9) 0.8201(3) -0.0113(2) 0.0506(15) Uani 1 1 d . . .
C91 C 0.05226(10) 0.8305(3) -0.0479(2) 0.0549(16) Uani 1 1 d . . .
H91 H 0.0534 0.8096 -0.0808 0.066 Uiso 1 1 calc R . .
C92 C 0.03431(9) 0.8702(3) -0.0383(2) 0.0524(15) Uani 1 1 d . . .
C93 C 0.03249(9) 0.8984(3) 0.0106(2) 0.0491(15) Uani 1 1 d . . .
H93 H 0.0203 0.9257 0.0178 0.059 Uiso 1 1 calc R . .
C94 C 0.04808(9) 0.8877(3) 0.0497(2) 0.0452(14) Uani 1 1 d . . .
C95 C 0.01703(10) 0.8803(4) -0.0811(3) 0.0636(19) Uani 1 1 d . . .
C96 C 0.00545(14) 0.8143(4) -0.0914(4) 0.090(3) Uani 1 1 d . . .
H96A H -0.0017 0.7994 -0.0595 0.135 Uiso 1 1 calc R . .
H96B H 0.0163 0.7818 -0.1024 0.135 Uiso 1 1 calc R . .
H96C H -0.0055 0.8199 -0.1189 0.135 Uiso 1 1 calc R . .
C97 C -0.00019(10) 0.9308(4) -0.0658(3) 0.068(2) Uani 1 1 d . . .
H97A H -0.0079 0.9158 -0.0346 0.102 Uiso 1 1 calc R . .
H97B H -0.0107 0.9362 -0.0944 0.102 Uiso 1 1 calc R . .
H97C H 0.0070 0.9727 -0.0586 0.102 Uiso 1 1 calc R . .
C98 C 0.02842(12) 0.9045(5) -0.1312(3) 0.086(3) Uani 1 1 d . . .
H98A H 0.0173 0.9136 -0.1579 0.130 Uiso 1 1 calc R . .
H98B H 0.0385 0.8708 -0.1439 0.130 Uiso 1 1 calc R . .
H98C H 0.0366 0.9446 -0.1237 0.130 Uiso 1 1 calc R . .
C99 C 0.04570(9) 0.9193(3) 0.1030(2) 0.0486(15) Uani 1 1 d . . .
H99A H 0.0452 0.8846 0.1299 0.058 Uiso 1 1 calc R . .
H99B H 0.0317 0.9435 0.1044 0.058 Uiso 1 1 calc R . .
C100 C 0.08337(9) 0.9444(3) 0.1415(2) 0.0443(14) Uani 1 1 d . . .
C101 C 0.06445(9) 0.9662(3) 0.1154(2) 0.0459(14) Uani 1 1 d . . .
C102 C 0.06334(9) 1.0300(4) 0.0996(2) 0.0522(16) Uani 1 1 d . . .
H102 H 0.0504 1.0447 0.0828 0.063 Uiso 1 1 calc R . .
C103 C 0.08050(9) 1.0750(3) 0.1069(2) 0.0498(15) Uani 1 1 d . D .
C104 C 0.09990(9) 1.0486(4) 0.1282(2) 0.0503(16) Uani 1 1 d . . .
H104 H 0.1123 1.0763 0.1315 0.060 Uiso 1 1 calc R . .
C105 C 0.10170(9) 0.9852(3) 0.14411(19) 0.0451(14) Uani 1 1 d . . .
C106 C 0.07807(10) 1.1473(4) 0.0937(2) 0.0586(17) Uani 1 1 d DU . .
C107 C 0.0622(2) 1.1751(6) 0.1349(5) 0.075(4) Uani 0.632(11) 1 d PDU D 1
H10G H 0.0599 1.2219 0.1284 0.113 Uiso 0.632(11) 1 calc PR D 1
H10H H 0.0685 1.1691 0.1696 0.113 Uiso 0.632(11) 1 calc PR D 1
H10I H 0.0482 1.1521 0.1327 0.113 Uiso 0.632(11) 1 calc PR D 1
C108 C 0.0692(2) 1.1564(7) 0.0392(4) 0.086(4) Uani 0.632(11) 1 d PDU D 1
H10J H 0.0677 1.2032 0.0317 0.129 Uiso 0.632(11) 1 calc PR D 1
H10K H 0.0548 1.1354 0.0365 0.129 Uiso 0.632(11) 1 calc PR D 1
H10L H 0.0792 1.1365 0.0142 0.129 Uiso 0.632(11) 1 calc PR D 1
C109 C 0.10017(18) 1.1839(6) 0.0989(5) 0.075(4) Uani 0.632(11) 1 d PDU D 1
H10M H 0.0981 1.2301 0.0901 0.113 Uiso 0.632(11) 1 calc PR D 1
H10N H 0.1109 1.1645 0.0751 0.113 Uiso 0.632(11) 1 calc PR D 1
H10O H 0.1055 1.1803 0.1347 0.113 Uiso 0.632(11) 1 calc PR D 1
C10A C 0.0824(4) 1.1903(10) 0.1416(7) 0.086(7) Uani 0.368(11) 1 d PDU D 2
H10P H 0.0807 1.2364 0.1321 0.129 Uiso 0.368(11) 1 calc PR D 2
H10Q H 0.0974 1.1826 0.1542 0.129 Uiso 0.368(11) 1 calc PR D 2
H10R H 0.0720 1.1792 0.1690 0.129 Uiso 0.368(11) 1 calc PR D 2
C10B C 0.0550(3) 1.1716(11) 0.0746(8) 0.071(6) Uani 0.368(11) 1 d PDU D 2
H10S H 0.0556 1.2186 0.0675 0.106 Uiso 0.368(11) 1 calc PR D 2
H10T H 0.0441 1.1630 0.1016 0.106 Uiso 0.368(11) 1 calc PR D 2
H10U H 0.0509 1.1481 0.0428 0.106 Uiso 0.368(11) 1 calc PR D 2
C10C C 0.0934(4) 1.1662(14) 0.0473(8) 0.098(8) Uani 0.368(11) 1 d PDU D 2
H10V H 0.0916 1.2127 0.0392 0.147 Uiso 0.368(11) 1 calc PR D 2
H10W H 0.0896 1.1400 0.0167 0.147 Uiso 0.368(11) 1 calc PR D 2
H10X H 0.1087 1.1577 0.0570 0.147 Uiso 0.368(11) 1 calc PR D 2
C110 C 0.12317(9) 0.9578(4) 0.1651(2) 0.0512(15) Uani 1 1 d . . .
H11C H 0.1240 0.9657 0.2030 0.061 Uiso 1 1 calc R . .
H11D H 0.1236 0.9100 0.1592 0.061 Uiso 1 1 calc R . .
C111 C 0.14835(9) 0.9706(3) 0.0878(2) 0.0481(14) Uani 1 1 d . . .
C112 C 0.14249(9) 0.9896(3) 0.1386(2) 0.0476(14) Uani 1 1 d . . .
C113 C 0.15403(9) 1.0390(3) 0.1620(2) 0.0529(15) Uani 1 1 d . . .
H113 H 0.1504 1.0505 0.1968 0.064 Uiso 1 1 calc R . .
C114 C 0.17073(10) 1.0731(3) 0.1374(3) 0.0553(16) Uani 1 1 d . . .
C115 C 0.17557(10) 1.0551(3) 0.0862(2) 0.0541(16) Uani 1 1 d . . .
H115 H 0.1867 1.0779 0.0679 0.065 Uiso 1 1 calc R . .
C116 C 0.16439(9) 1.0043(3) 0.0611(2) 0.0513(15) Uani 1 1 d . . .
C117 C 0.18299(12) 1.1275(4) 0.1664(3) 0.077(2) Uani 1 1 d . . .
C118 C 0.19317(18) 1.0988(6) 0.2156(4) 0.124(4) Uani 1 1 d . . .
H11E H 0.2018 1.0600 0.2066 0.186 Uiso 1 1 calc R . .
H11F H 0.1815 1.0866 0.2400 0.186 Uiso 1 1 calc R . .
H11G H 0.2027 1.1314 0.2318 0.186 Uiso 1 1 calc R . .
C119 C 0.20102(15) 1.1582(5) 0.1330(4) 0.105(3) Uani 1 1 d . . .
H11H H 0.1946 1.1759 0.1010 0.157 Uiso 1 1 calc R . .
H11I H 0.2119 1.1249 0.1241 0.157 Uiso 1 1 calc R . .
H11J H 0.2081 1.1936 0.1524 0.157 Uiso 1 1 calc R . .
C120 C 0.16716(16) 1.1809(5) 0.1832(5) 0.121(4) Uani 1 1 d . . .
H12A H 0.1752 1.2152 0.2018 0.181 Uiso 1 1 calc R . .
H12B H 0.1560 1.1623 0.2062 0.181 Uiso 1 1 calc R . .
H12C H 0.1601 1.1998 0.1525 0.181 Uiso 1 1 calc R . .
C121 C 0.17072(10) 0.9886(3) 0.0048(2) 0.0549(16) Uani 1 1 d . . .
H12D H 0.1580 0.9687 -0.0131 0.066 Uiso 1 1 calc R . .
H12E H 0.1744 1.0297 -0.0134 0.066 Uiso 1 1 calc R . .
C122 C 0.18699(9) 0.8756(4) 0.0024(2) 0.0510(16) Uani 1 1 d . . .
C123 C 0.18994(9) 0.9425(4) 0.0014(2) 0.0519(16) Uani 1 1 d . . .
C124 C 0.21099(10) 0.9673(4) -0.0032(2) 0.0544(16) Uani 1 1 d . . .
H124 H 0.2129 1.0133 -0.0052 0.065 Uiso 1 1 calc R . .
C125 C 0.22954(10) 0.9267(4) -0.0049(2) 0.0544(16) Uani 1 1 d . . .
C126 C 0.22593(10) 0.8608(4) -0.0020(2) 0.0563(17) Uani 1 1 d . . .
H126 H 0.2383 0.8326 -0.0022 0.068 Uiso 1 1 calc R . .
C127 C 0.20499(10) 0.8321(4) 0.0014(2) 0.0537(17) Uani 1 1 d . . .
C128 C 0.25228(11) 0.9563(5) -0.0120(3) 0.080(2) Uani 1 1 d . . .
C129 C 0.25644(15) 1.0085(5) 0.0306(6) 0.127(4) Uani 1 1 d . . .
H12F H 0.2708 1.0285 0.0253 0.191 Uiso 1 1 calc R . .
H12G H 0.2560 0.9877 0.0650 0.191 Uiso 1 1 calc R . .
H12H H 0.2451 1.0423 0.0286 0.191 Uiso 1 1 calc R . .
C130 C 0.27051(12) 0.9067(5) -0.0080(4) 0.093(3) Uani 1 1 d . . .
H13A H 0.2683 0.8724 -0.0341 0.139 Uiso 1 1 calc R . .
H13B H 0.2705 0.8872 0.0268 0.139 Uiso 1 1 calc R . .
H13C H 0.2846 0.9283 -0.0142 0.139 Uiso 1 1 calc R . .
C131 C 0.25349(17) 0.9874(9) -0.0662(5) 0.172(7) Uani 1 1 d . . .
H13D H 0.2689 0.9924 -0.0764 0.258 Uiso 1 1 calc R . .
H13E H 0.2464 1.0305 -0.0654 0.258 Uiso 1 1 calc R . .
H13F H 0.2460 0.9593 -0.0914 0.258 Uiso 1 1 calc R . .
C132 C 0.20218(10) 0.7599(3) 0.0009(2) 0.0516(15) Uani 1 1 d . . .
H13G H 0.1902 0.7477 0.0249 0.062 Uiso 1 1 calc R . .
H13H H 0.2158 0.7390 0.0137 0.062 Uiso 1 1 calc R . .
N1 N 0.16669(11) 0.8162(4) 0.1376(3) 0.0788(18) Uani 1 1 d DU . .
C133 C 0.18105(13) 0.8530(4) 0.1372(3) 0.075(2) Uani 1 1 d DU . .
C134 C 0.19897(12) 0.9005(4) 0.1370(3) 0.078(2) Uani 1 1 d DU . .
H13I H 0.2087 0.8914 0.1076 0.117 Uiso 1 1 calc R . .
H13J H 0.2072 0.8971 0.1696 0.117 Uiso 1 1 calc R . .
H13K H 0.1930 0.9447 0.1336 0.117 Uiso 1 1 calc R . .
Li2 Li 0.1245(2) 0.4939(9) 0.3222(5) 0.087(3) Uani 1 1 d U . .
N2 N 0.10471(13) 0.4279(5) 0.3538(3) 0.111(3) Uani 1 1 d DU . .
C135 C 0.09067(16) 0.4073(6) 0.3779(4) 0.113(3) Uani 1 1 d DU . .
C136 C 0.07217(19) 0.3835(9) 0.4073(5) 0.184(7) Uani 1 1 d DU . .
H13L H 0.0627 0.3575 0.3845 0.276 Uiso 1 1 calc R . .
H13M H 0.0639 0.4206 0.4212 0.276 Uiso 1 1 calc R . .
H13N H 0.0774 0.3561 0.4360 0.276 Uiso 1 1 calc R . .
N3 N 0.12541(13) 0.5001(4) 0.2442(2) 0.098(2) Uani 1 1 d DU . .
C137 C 0.12469(13) 0.5143(5) 0.2013(3) 0.083(2) Uani 1 1 d DU . .
C138 C 0.12314(13) 0.5326(5) 0.1477(2) 0.091(3) Uani 1 1 d DU . .
H13O H 0.1124 0.5678 0.1439 0.136 Uiso 1 1 calc R . .
H13P H 0.1185 0.4947 0.1271 0.136 Uiso 1 1 calc R . .
H13Q H 0.1375 0.5478 0.1356 0.136 Uiso 1 1 calc R . .
N4 N 0.10543(13) 0.5734(5) 0.3422(3) 0.095(2) Uani 1 1 d DU . .
C139 C 0.09303(16) 0.6157(5) 0.3391(3) 0.095(3) Uani 1 1 d DU . .
C140 C 0.07763(18) 0.6684(6) 0.3329(4) 0.124(4) Uani 1 1 d DU . .
H14A H 0.0734 0.6720 0.2963 0.185 Uiso 1 1 calc R . .
H14B H 0.0844 0.7094 0.3443 0.185 Uiso 1 1 calc R . .
H14C H 0.0646 0.6597 0.3541 0.185 Uiso 1 1 calc R . .
N5 N 0.15529(10) 0.4842(3) 0.3502(2) 0.0756(17) Uani 1 1 d DU . .
C141 C 0.17028(11) 0.4734(4) 0.3759(3) 0.0654(18) Uani 1 1 d DU . .
C142 C 0.18847(11) 0.4591(4) 0.4095(3) 0.070(2) Uani 1 1 d DU . .
H14D H 0.1848 0.4216 0.4317 0.105 Uiso 1 1 calc R . .
H14E H 0.1916 0.4972 0.4314 0.105 Uiso 1 1 calc R . .
H14F H 0.2014 0.4487 0.3885 0.105 Uiso 1 1 calc R . .
N6 N 0.0443(2) 0.9711(7) 0.2455(4) 0.156(4) Uani 1 1 d DU . .
C143 C 0.0306(2) 1.0054(10) 0.2251(4) 0.228(9) Uani 1 1 d DU . .
C144 C 0.0249(3) 1.0686(12) 0.2105(7) 0.365(18) Uani 1 1 d DU . .
H14G H 0.0244 1.0966 0.2414 0.548 Uiso 1 1 calc R . .
H14H H 0.0106 1.0681 0.1936 0.548 Uiso 1 1 calc R . .
H14I H 0.0359 1.0858 0.1862 0.548 Uiso 1 1 calc R . .
N7 N 0.0152(3) 0.6368(9) 0.3510(6) 0.201(7) Uani 1 1 d DU . .
C145 C 0.0063(2) 0.5955(9) 0.3740(6) 0.152(6) Uani 1 1 d DU . .
C146 C -0.0037(3) 0.5461(10) 0.4034(6) 0.203(8) Uani 1 1 d DU . .
H14J H 0.0041 0.5047 0.3979 0.304 Uiso 1 1 calc R . .
H14K H -0.0189 0.5413 0.3925 0.304 Uiso 1 1 calc R . .
H14L H -0.0031 0.5577 0.4404 0.304 Uiso 1 1 calc R . .
N8 N 0.1886(2) 0.6230(7) 0.4353(5) 0.171(5) Uani 1 1 d DU . .
C147 C 0.2029(2) 0.6519(7) 0.4556(5) 0.145(5) Uani 1 1 d DU . .
C148 C 0.2205(3) 0.6848(9) 0.4810(8) 0.216(9) Uani 1 1 d DU . .
H14M H 0.2230 0.6651 0.5153 0.324 Uiso 1 1 calc R . .
H14N H 0.2169 0.7312 0.4852 0.324 Uiso 1 1 calc R . .
H14O H 0.2339 0.6807 0.4601 0.324 Uiso 1 1 calc R . .
N9 N 0.1899(3) 1.0080(6) -0.1439(6) 0.206(7) Uani 1 1 d DU . .
C149 C 0.1897(3) 0.9514(7) -0.1382(5) 0.150(5) Uani 1 1 d DU . .
C150 C 0.1895(3) 0.8840(5) -0.1321(4) 0.141(5) Uani 1 1 d DU . .
H15A H 0.2042 0.8689 -0.1226 0.211 Uiso 1 1 calc R . .
H15B H 0.1850 0.8633 -0.1648 0.211 Uiso 1 1 calc R . .
H15C H 0.1791 0.8721 -0.1046 0.211 Uiso 1 1 calc R . .
N10 N 0.2088(2) 0.8406(15) 0.2574(6) 0.303(12) Uani 1 1 d DU . .
C151 C 0.1902(2) 0.8497(12) 0.2669(5) 0.199(8) Uani 1 1 d DU . .
C152 C 0.16861(19) 0.8684(9) 0.2748(5) 0.187(7) Uani 1 1 d DU . .
H15D H 0.1682 0.9127 0.2893 0.281 Uiso 1 1 calc R . .
H15E H 0.1616 0.8380 0.2992 0.281 Uiso 1 1 calc R . .
H15F H 0.1607 0.8676 0.2416 0.281 Uiso 1 1 calc R . .
N11 N 0.0825(4) 1.0398(10) -0.0708(7) 0.281(10) Uani 1 1 d DU . .
C153 C 0.0955(4) 1.0149(7) -0.0412(4) 0.211(9) Uani 1 1 d DU . .
C154 C 0.09997(16) 0.9728(4) -0.0026(3) 0.088(2) Uani 1 1 d DU . .
H15G H 0.0862 0.9576 0.0129 0.131 Uiso 1 1 calc R . .
H15H H 0.1089 0.9946 0.0240 0.131 Uiso 1 1 calc R . .
H15I H 0.1080 0.9353 -0.0166 0.131 Uiso 1 1 calc R . .
N12 N 0.1076(5) 0.3616(12) 0.1423(9) 0.172(10) Uani 0.50 1 d PDU . .
C155 C 0.1072(4) 0.3407(11) 0.1853(9) 0.133(9) Uani 0.50 1 d PDU . .
C156 C 0.1055(5) 0.3187(11) 0.2366(9) 0.154(11) Uani 0.50 1 d PDU . .
N13 N 0.2282(4) 0.8499(14) 0.4657(15) 0.196(14) Uani 0.50 1 d PDU . .
C157 C 0.2319(7) 0.8468(18) 0.4204(15) 0.23(2) Uani 0.50 1 d PDU . .
C158 C 0.2310(6) 0.8620(17) 0.3674(14) 0.229(19) Uani 0.50 1 d PDU . .
H15M H 0.2244 0.9052 0.3628 0.343 Uiso 0.50 1 calc PR . .
H15N H 0.2221 0.8291 0.3493 0.343 Uiso 0.50 1 calc PR . .
H15O H 0.2458 0.8622 0.3530 0.343 Uiso 0.50 1 calc PR . .
N14 N 0.0258(3) 0.6120(9) -0.0254(7) 0.237(8) Uani 1 1 d DU . .
C159 C 0.0238(2) 0.6578(9) 0.0022(5) 0.167(6) Uani 1 1 d DU . .
C160 C 0.02214(18) 0.7123(7) 0.0350(4) 0.127(4) Uani 1 1 d DU . .
H16A H 0.0105 0.7048 0.0605 0.191 Uiso 1 1 calc R . .
H16B H 0.0187 0.7512 0.0144 0.191 Uiso 1 1 calc R . .
H16C H 0.0361 0.7188 0.0533 0.191 Uiso 1 1 calc R . .


_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
V1 O13 1.606(4) . ?
V1 O2 1.805(5) . ?
V1 O1 1.861(4) . ?
V1 O8 1.870(4) . ?
V1 O7 1.916(4) . ?
V2 O14 1.614(4) . ?
V2 O9 1.817(4) . ?
V2 O10 1.860(5) . ?
V2 O3 1.873(5) . ?
V2 O4 1.908(4) . ?
O1 C1 1.363(7) . ?
O2 C12 1.342(8) . ?
O3 C23 1.348(9) . ?
O4 C34 1.380(7) . ?
O5 C45 1.395(7) . ?
O6 C56 1.394(7) . ?
O6 Li1 2.078(12) . ?
O7 C67 1.363(6) . ?
O8 C78 1.358(7) . ?
O9 C89 1.347(6) . ?
O10 C100 1.342(7) . ?
O11 C111 1.372(7) . ?
O12 C122 1.367(7) . ?
Li1 O13 1.948(11) . ?
Li1 O14 1.959(11) . ?
Li1 N1 2.042(14) . ?
C1 C6 1.366(10) . ?
C1 C2 1.428(9) . ?
C2 C3 1.390(10) . ?
C2 C66 1.505(11) . ?
C3 C4 1.357(12) . ?
C4 C5 1.394(11) . ?
C4 C7 1.547(12) . ?
C5 C6 1.387(10) . ?
C6 C11 1.525(9) . ?
C7 C9X 1.44(2) . ?
C7 C9 1.446(18) . ?
C7 C10X 1.566(18) . ?
C7 C8 1.566(16) . ?
C7 C10 1.619(15) . ?
C7 C8X 1.629(17) . ?
C11 C13 1.499(10) . ?
C12 C13 1.390(9) . ?
C12 C17 1.414(9) . ?
C13 C14 1.386(11) . ?
C14 C15 1.386(12) . ?
C15 C16 1.407(11) . ?
C15 C18 1.515(13) . ?
C16 C17 1.394(10) . ?
C17 C22 1.490(10) . ?
C18 C20 1.482(17) . ?
C18 C21 1.544(15) . ?
C18 C19 1.550(14) . ?
C22 C24 1.532(10) . ?
C23 C24 1.397(10) . ?
C23 C28 1.412(10) . ?
C24 C25 1.365(10) . ?
C25 C26 1.413(11) . ?
C26 C27 1.382(12) . ?
C26 C29 1.521(12) . ?
C27 C28 1.353(11) . ?
C28 C33 1.513(11) . ?
C29 C32 1.466(14) . ?
C29 C30X 1.493(15) . ?
C29 C30 1.495(13) . ?
C29 C31 1.552(17) . ?
C29 C31X 1.556(18) . ?
C29 C32X 1.559(15) . ?
C33 C35 1.492(12) . ?
C34 C39 1.373(11) . ?
C34 C35 1.391(11) . ?
C35 C36 1.389(10) . ?
C36 C37 1.294(15) . ?
C37 C38 1.400(15) . ?
C37 C40 1.554(11) . ?
C38 C39 1.451(11) . ?
C39 C44 1.487(12) . ?
C40 C41X 1.457(15) . ?
C40 C42 1.463(18) . ?
C40 C43 1.488(13) . ?
C40 C43X 1.496(15) . ?
C40 C41 1.568(13) . ?
C40 C42X 1.60(2) . ?
C44 C46 1.527(12) . ?
C45 C50 1.376(10) . ?
C45 C46 1.394(11) . ?
C46 C47 1.417(9) . ?
C47 C48 1.355(14) . ?
C48 C49 1.385(14) . ?
C48 C51 1.551(10) . ?
C49 C50 1.404(9) . ?
C50 C55 1.511(11) . ?
C51 C53 1.482(16) . ?
C51 C54 1.490(14) . ?
C51 C52 1.593(19) . ?
C55 C57 1.527(9) . ?
C56 C61 1.388(9) . ?
C56 C57 1.395(8) . ?
C57 C58 1.381(9) . ?
C58 C59 1.392(10) . ?
C59 C60 1.395(10) . ?
C59 C62 1.526(9) . ?
C60 C61 1.401(9) . ?
C61 C66 1.518(9) . ?
C62 C64 1.470(12) . ?
C62 C65 1.495(14) . ?
C62 C63 1.589(18) . ?
C67 C68 1.391(8) . ?
C67 C72 1.409(8) . ?
C68 C69 1.403(8) . ?
C68 C132 1.510(8) . ?
C69 C70 1.395(9) . ?
C70 C71 1.394(9) . ?
C70 C73 1.536(8) . ?
C71 C72 1.394(8) . ?
C72 C77 1.505(9) . ?
C73 C75 1.517(12) . ?
C73 C76 1.521(10) . ?
C73 C74 1.538(12) . ?
C77 C79 1.527(8) . ?
C78 C83 1.386(8) . ?
C78 C79 1.398(8) . ?
C79 C80 1.395(9) . ?
C80 C81 1.382(9) . ?
C81 C82 1.395(8) . ?
C81 C84 1.528(9) . ?
C82 C83 1.388(8) . ?
C83 C88 1.533(8) . ?
C84 C86 1.508(12) . ?
C84 C85 1.519(10) . ?
C84 C87 1.533(11) . ?
C88 C90 1.504(8) . ?
C89 C94 1.397(8) . ?
C89 C90 1.399(8) . ?
C90 C91 1.388(8) . ?
C91 C92 1.387(8) . ?
C92 C93 1.388(8) . ?
C92 C95 1.537(8) . ?
C93 C94 1.400(8) . ?
C94 C99 1.523(8) . ?
C95 C97 1.526(9) . ?
C95 C96 1.546(11) . ?
C95 C98 1.548(11) . ?
C99 C101 1.527(8) . ?
C100 C105 1.398(8) . ?
C100 C101 1.406(8) . ?
C101 C102 1.371(9) . ?
C102 C103 1.406(9) . ?
C103 C104 1.412(8) . ?
C103 C106 1.525(10) . ?
C104 C105 1.364(9) . ?
C105 C110 1.525(8) . ?
C106 C108 1.512(12) . ?
C106 C10A 1.535(13) . ?
C106 C107 1.544(11) . ?
C106 C109 1.549(11) . ?
C106 C10C 1.566(14) . ?
C106 C10B 1.574(15) . ?
C110 C112 1.511(8) . ?
C111 C116 1.381(9) . ?
C111 C112 1.409(8) . ?
C112 C113 1.371(9) . ?
C113 C114 1.389(9) . ?
C114 C115 1.399(9) . ?
C114 C117 1.534(10) . ?
C115 C116 1.400(9) . ?
C116 C121 1.531(8) . ?
C117 C120 1.523(13) . ?
C117 C118 1.524(12) . ?
C117 C119 1.534(12) . ?
C121 C123 1.507(9) . ?
C122 C123 1.380(9) . ?
C122 C127 1.415(9) . ?
C123 C124 1.387(9) . ?
C124 C125 1.406(9) . ?
C125 C126 1.367(10) . ?
C125 C128 1.527(10) . ?
C126 C127 1.410(9) . ?
C127 C132 1.487(10) . ?
C128 C130 1.509(12) . ?
C128 C131 1.533(12) . ?
C128 C129 1.551(14) . ?
N1 C133 1.155(8) . ?
C133 C134 1.463(10) . ?
Li2 N2 1.984(17) . ?
Li2 N3 2.012(14) . ?
Li2 N5 2.025(15) . ?
Li2 N4 2.063(19) . ?
N2 C135 1.139(9) . ?
C135 C136 1.445(11) . ?
N3 C137 1.141(8) . ?
C137 C138 1.429(9) . ?
N4 C139 1.152(9) . ?
C139 C140 1.439(11) . ?
N5 C141 1.149(8) . ?
C141 C142 1.437(8) . ?
N6 C143 1.207(12) . ?
C143 C144 1.391(15) . ?
N7 C145 1.164(13) . ?
C145 C146 1.402(13) . ?
N8 C147 1.175(11) . ?
C147 C148 1.428(12) . ?
N9 C149 1.167(12) . ?
C149 C150 1.387(12) . ?
N10 C151 1.178(12) . ?
C151 C152 1.387(13) . ?
N11 C153 1.214(13) . ?
C153 C154 1.341(11) . ?
N12 C155 1.184(14) . ?
C155 C156 1.398(15) . ?
N13 C157 1.189(16) . ?
C157 C158 1.397(16) . ?
N14 C159 1.182(13) . ?
C159 C160 1.401(13) . ?

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
O13 V1 O2 99.2(2) . . ?
O13 V1 O1 113.29(19) . . ?
O2 V1 O1 90.78(19) . . ?
O13 V1 O8 116.25(19) . . ?
O2 V1 O8 87.54(18) . . ?
O1 V1 O8 130.05(18) . . ?
O13 V1 O7 92.7(2) . . ?
O2 V1 O7 168.17(18) . . ?
O1 V1 O7 84.58(17) . . ?
O8 V1 O7 87.14(17) . . ?
O14 V2 O9 100.58(18) . . ?
O14 V2 O10 113.1(2) . . ?
O9 V2 O10 88.99(19) . . ?
O14 V2 O3 114.0(2) . . ?
O9 V2 O3 87.38(19) . . ?
O10 V2 O3 132.60(18) . . ?
O14 V2 O4 93.65(18) . . ?
O9 V2 O4 165.69(18) . . ?
O10 V2 O4 84.01(19) . . ?
O3 V2 O4 88.2(2) . . ?
C1 O1 V1 126.3(4) . . ?
C12 O2 V1 144.9(4) . . ?
C23 O3 V2 127.1(4) . . ?
C34 O4 V2 134.2(4) . . ?
C56 O6 Li1 130.3(5) . . ?
C67 O7 V1 134.3(4) . . ?
C78 O8 V1 125.6(4) . . ?
C89 O9 V2 140.6(4) . . ?
C100 O10 V2 130.1(3) . . ?
O13 Li1 O14 93.2(5) . . ?
O13 Li1 N1 106.6(6) . . ?
O14 Li1 N1 127.0(7) . . ?
O13 Li1 O6 120.5(6) . . ?
O14 Li1 O6 107.1(5) . . ?
N1 Li1 O6 103.9(5) . . ?
V1 O13 Li1 143.1(4) . . ?
V2 O14 Li1 171.8(5) . . ?
O1 C1 C6 122.4(6) . . ?
O1 C1 C2 116.9(7) . . ?
C6 C1 C2 120.7(6) . . ?
C3 C2 C1 115.7(7) . . ?
C3 C2 C66 124.0(6) . . ?
C1 C2 C66 120.2(6) . . ?
C4 C3 C2 125.1(7) . . ?
C3 C4 C5 116.7(7) . . ?
C3 C4 C7 121.2(8) . . ?
C5 C4 C7 122.0(9) . . ?
C6 C5 C4 121.6(8) . . ?
C1 C6 C5 119.7(7) . . ?
C1 C6 C11 120.8(6) . . ?
C5 C6 C11 119.5(7) . . ?
C9X C7 C4 115.3(17) . . ?
C9 C7 C4 112.4(11) . . ?
C9X C7 C10X 114.9(16) . . ?
C9 C7 C10X 138.1(15) . . ?
C4 C7 C10X 109.5(14) . . ?
C9X C7 C8 132.7(18) . . ?
C9 C7 C8 114.0(12) . . ?
C4 C7 C8 112.0(10) . . ?
C10X C7 C8 48.0(15) . . ?
C9X C7 C10 65.1(16) . . ?
C9 C7 C10 107.2(11) . . ?
C4 C7 C10 106.4(9) . . ?
C10X C7 C10 58.5(13) . . ?
C8 C7 C10 104.2(14) . . ?
C9X C7 C8X 105.6(17) . . ?
C9 C7 C8X 64.8(14) . . ?
C4 C7 C8X 105.0(11) . . ?
C10X C7 C8X 105.4(17) . . ?
C8 C7 C8X 58.2(13) . . ?
C10 C7 C8X 148.1(13) . . ?
C13 C11 C6 111.7(5) . . ?
O2 C12 C13 120.9(6) . . ?
O2 C12 C17 117.6(6) . . ?
C13 C12 C17 121.5(6) . . ?
C14 C13 C12 118.2(7) . . ?
C14 C13 C11 121.7(6) . . ?
C12 C13 C11 120.1(6) . . ?
C15 C14 C13 123.5(7) . . ?
C14 C15 C16 116.5(8) . . ?
C14 C15 C18 123.1(8) . . ?
C16 C15 C18 120.4(8) . . ?
C17 C16 C15 122.9(8) . . ?
C16 C17 C12 117.3(7) . . ?
C16 C17 C22 123.1(7) . . ?
C12 C17 C22 119.5(6) . . ?
C20 C18 C15 111.8(10) . . ?
C20 C18 C21 107.5(12) . . ?
C15 C18 C21 110.6(9) . . ?
C20 C18 C19 113.2(12) . . ?
C15 C18 C19 108.0(9) . . ?
C21 C18 C19 105.5(9) . . ?
C17 C22 C24 119.3(7) . . ?
O3 C23 C24 120.7(6) . . ?
O3 C23 C28 120.4(7) . . ?
C24 C23 C28 118.9(7) . . ?
C25 C24 C23 119.6(7) . . ?
C25 C24 C22 125.0(7) . . ?
C23 C24 C22 115.3(7) . . ?
C24 C25 C26 122.4(8) . . ?
C27 C26 C25 115.8(8) . . ?
C27 C26 C29 122.4(8) . . ?
C25 C26 C29 121.6(8) . . ?
C28 C27 C26 123.8(8) . . ?
C27 C28 C23 119.2(7) . . ?
C27 C28 C33 121.7(7) . . ?
C23 C28 C33 118.9(7) . . ?
C32 C29 C30X 137.1(15) . . ?
C32 C29 C30 114.5(14) . . ?
C32 C29 C26 107.5(10) . . ?
C30X C29 C26 114.3(13) . . ?
C30 C29 C26 108.8(10) . . ?
C32 C29 C31 107.7(12) . . ?
C30X C29 C31 66.4(13) . . ?
C30 C29 C31 107.7(12) . . ?
C26 C29 C31 110.7(10) . . ?
C32 C29 C31X 60.2(13) . . ?
C30X C29 C31X 108.4(15) . . ?
C30 C29 C31X 136.4(14) . . ?
C26 C29 C31X 113.9(10) . . ?
C31 C29 C31X 48.7(12) . . ?
C32 C29 C32X 46.0(10) . . ?
C30X C29 C32X 105.4(15) . . ?
C30 C29 C32X 69.7(14) . . ?
C26 C29 C32X 113.7(12) . . ?
C31 C29 C32X 133.6(14) . . ?
C31X C29 C32X 99.8(13) . . ?
C35 C33 C28 115.8(7) . . ?
C39 C34 O4 117.4(7) . . ?
C39 C34 C35 122.0(7) . . ?
O4 C34 C35 120.5(7) . . ?
C36 C35 C34 116.7(9) . . ?
C36 C35 C33 120.4(9) . . ?
C34 C35 C33 122.9(6) . . ?
C37 C36 C35 126.2(11) . . ?
C36 C37 C38 117.4(8) . . ?
C36 C37 C40 122.6(11) . . ?
C38 C37 C40 119.9(11) . . ?
C37 C38 C39 120.9(9) . . ?
C34 C39 C38 116.7(9) . . ?
C34 C39 C44 123.1(6) . . ?
C38 C39 C44 120.3(8) . . ?
C41X C40 C42 45.2(13) . . ?
C41X C40 C43 140.0(18) . . ?
C42 C40 C43 110.8(12) . . ?
C41X C40 C43X 137(2) . . ?
C42 C40 C43X 122.8(18) . . ?
C41X C40 C37 110.6(15) . . ?
C42 C40 C37 111.4(10) . . ?
C43 C40 C37 108.3(11) . . ?
C43X C40 C37 110.9(18) . . ?
C41X C40 C41 58.7(14) . . ?
C42 C40 C41 101.1(9) . . ?
C43 C40 C41 114.2(11) . . ?
C43X C40 C41 97.8(14) . . ?
C37 C40 C41 110.9(9) . . ?
C41X C40 C42X 91.7(15) . . ?
C42 C40 C42X 46.5(10) . . ?
C43 C40 C42X 74.3(12) . . ?
C43X C40 C42X 91.4(13) . . ?
C37 C40 C42X 97.7(12) . . ?
C41 C40 C42X 144.2(11) . . ?
C39 C44 C46 114.9(7) . . ?
C50 C45 C46 122.8(6) . . ?
C50 C45 O5 115.6(7) . . ?
C46 C45 O5 121.6(6) . . ?
C45 C46 C47 116.9(8) . . ?
C45 C46 C44 123.4(6) . . ?
C47 C46 C44 119.6(8) . . ?
C48 C47 C46 122.2(9) . . ?
C47 C48 C49 118.5(7) . . ?
C47 C48 C51 121.4(11) . . ?
C49 C48 C51 120.1(10) . . ?
C48 C49 C50 122.4(8) . . ?
C45 C50 C49 117.1(8) . . ?
C45 C50 C55 120.7(6) . . ?
C49 C50 C55 122.0(7) . . ?
C53 C51 C54 117.8(11) . . ?
C53 C51 C48 109.2(9) . . ?
C54 C51 C48 108.5(8) . . ?
C53 C51 C52 106.1(10) . . ?
C54 C51 C52 103.9(10) . . ?
C48 C51 C52 111.3(10) . . ?
C50 C55 C57 117.1(6) . . ?
C61 C56 O6 117.4(5) . . ?
C61 C56 C57 120.5(6) . . ?
O6 C56 C57 122.0(6) . . ?
C58 C57 C56 119.3(6) . . ?
C58 C57 C55 118.0(6) . . ?
C56 C57 C55 122.6(5) . . ?
C57 C58 C59 122.5(6) . . ?
C58 C59 C60 116.7(6) . . ?
C58 C59 C62 120.0(7) . . ?
C60 C59 C62 123.3(7) . . ?
C59 C60 C61 122.7(7) . . ?
C56 C61 C60 118.2(6) . . ?
C56 C61 C66 121.8(5) . . ?
C60 C61 C66 119.4(6) . . ?
C64 C62 C65 113.5(11) . . ?
C64 C62 C59 110.7(7) . . ?
C65 C62 C59 110.8(7) . . ?
C64 C62 C63 107.6(9) . . ?
C65 C62 C63 106.9(10) . . ?
C59 C62 C63 107.0(9) . . ?
C2 C66 C61 112.6(6) . . ?
O7 C67 C68 118.9(5) . . ?
O7 C67 C72 120.5(5) . . ?
C68 C67 C72 120.6(5) . . ?
C67 C68 C69 119.6(5) . . ?
C67 C68 C132 120.6(5) . . ?
C69 C68 C132 119.8(6) . . ?
C70 C69 C68 121.4(6) . . ?
C71 C70 C69 117.4(5) . . ?
C71 C70 C73 120.9(6) . . ?
C69 C70 C73 121.7(6) . . ?
C70 C71 C72 123.2(6) . . ?
C71 C72 C67 117.8(6) . . ?
C71 C72 C77 121.0(5) . . ?
C67 C72 C77 121.1(5) . . ?
C75 C73 C76 107.1(7) . . ?
C75 C73 C70 112.3(6) . . ?
C76 C73 C70 110.6(6) . . ?
C75 C73 C74 109.5(7) . . ?
C76 C73 C74 108.3(7) . . ?
C70 C73 C74 108.9(7) . . ?
C72 C77 C79 116.0(6) . . ?
O8 C78 C83 119.4(5) . . ?
O8 C78 C79 120.4(5) . . ?
C83 C78 C79 120.2(5) . . ?
C80 C79 C78 118.3(5) . . ?
C80 C79 C77 121.7(5) . . ?
C78 C79 C77 120.0(5) . . ?
C81 C80 C79 122.9(6) . . ?
C80 C81 C82 117.1(6) . . ?
C80 C81 C84 120.4(6) . . ?
C82 C81 C84 122.5(6) . . ?
C83 C82 C81 121.9(5) . . ?
C78 C83 C82 119.6(5) . . ?
C78 C83 C88 116.3(5) . . ?
C82 C83 C88 124.0(5) . . ?
C86 C84 C85 109.9(8) . . ?
C86 C84 C81 109.8(6) . . ?
C85 C84 C81 112.6(6) . . ?
C86 C84 C87 108.9(7) . . ?
C85 C84 C87 105.3(7) . . ?
C81 C84 C87 110.2(7) . . ?
C90 C88 C83 119.6(5) . . ?
O9 C89 C94 120.8(5) . . ?
O9 C89 C90 117.6(5) . . ?
C94 C89 C90 121.6(5) . . ?
C91 C90 C89 117.9(5) . . ?
C91 C90 C88 123.6(5) . . ?
C89 C90 C88 118.4(5) . . ?
C92 C91 C90 122.6(5) . . ?
C91 C92 C93 118.0(5) . . ?
C91 C92 C95 119.6(5) . . ?
C93 C92 C95 122.4(5) . . ?
C92 C93 C94 122.0(5) . . ?
C89 C94 C93 118.0(5) . . ?
C89 C94 C99 121.1(5) . . ?
C93 C94 C99 120.9(5) . . ?
C97 C95 C92 112.3(5) . . ?
C97 C95 C96 108.6(6) . . ?
C92 C95 C96 108.6(6) . . ?
C97 C95 C98 108.0(6) . . ?
C92 C95 C98 109.3(5) . . ?
C96 C95 C98 110.0(7) . . ?
C94 C99 C101 112.5(5) . . ?
O10 C100 C105 120.3(5) . . ?
O10 C100 C101 120.3(5) . . ?
C105 C100 C101 119.4(6) . . ?
C102 C101 C100 118.9(5) . . ?
C102 C101 C99 119.9(5) . . ?
C100 C101 C99 121.1(6) . . ?
C101 C102 C103 123.1(6) . . ?
C102 C103 C104 115.3(6) . . ?
C102 C103 C106 122.2(5) . . ?
C104 C103 C106 122.6(6) . . ?
C105 C104 C103 123.1(6) . . ?
C104 C105 C100 119.3(5) . . ?
C104 C105 C110 121.6(5) . . ?
C100 C105 C110 119.1(6) . . ?
C108 C106 C103 111.1(7) . . ?
C108 C106 C10A 137.2(11) . . ?
C103 C106 C10A 111.1(9) . . ?
C108 C106 C107 111.4(9) . . ?
C103 C106 C107 105.4(7) . . ?
C10A C106 C107 49.3(10) . . ?
C108 C106 C109 109.4(8) . . ?
C103 C106 C109 111.4(7) . . ?
C10A C106 C109 60.3(12) . . ?
C107 C106 C109 108.1(8) . . ?
C108 C106 C10C 58.6(11) . . ?
C103 C106 C10C 110.5(11) . . ?
C10A C106 C10C 111.5(14) . . ?
C107 C106 C10C 143.9(13) . . ?
C109 C106 C10C 54.8(11) . . ?
C108 C106 C10B 49.6(9) . . ?
C103 C106 C10B 117.5(9) . . ?
C10A C106 C10B 103.0(12) . . ?
C107 C106 C10B 62.3(9) . . ?
C109 C106 C10B 131.0(10) . . ?
C10C C106 C10B 102.9(12) . . ?
C112 C110 C105 110.7(5) . . ?
O11 C111 C116 123.3(5) . . ?
O11 C111 C112 116.3(5) . . ?
C116 C111 C112 120.3(6) . . ?
C113 C112 C111 118.6(6) . . ?
C113 C112 C110 121.4(5) . . ?
C111 C112 C110 119.9(5) . . ?
C112 C113 C114 123.1(6) . . ?
C113 C114 C115 117.0(6) . . ?
C113 C114 C117 120.0(6) . . ?
C115 C114 C117 123.1(6) . . ?
C114 C115 C116 121.7(6) . . ?
C111 C116 C115 119.1(6) . . ?
C111 C116 C121 123.0(6) . . ?
C115 C116 C121 117.9(6) . . ?
C120 C117 C118 107.4(9) . . ?
C120 C117 C119 108.7(8) . . ?
C118 C117 C119 109.3(7) . . ?
C120 C117 C114 110.4(6) . . ?
C118 C117 C114 108.9(7) . . ?
C119 C117 C114 112.0(7) . . ?
C123 C121 C116 112.6(5) . . ?
O12 C122 C123 116.8(5) . . ?
O12 C122 C127 121.7(6) . . ?
C123 C122 C127 121.4(6) . . ?
C122 C123 C124 119.0(6) . . ?
C122 C123 C121 121.1(6) . . ?
C124 C123 C121 119.9(7) . . ?
C123 C124 C125 122.2(7) . . ?
C126 C125 C124 116.8(6) . . ?
C126 C125 C128 123.0(7) . . ?
C124 C125 C128 120.2(7) . . ?
C125 C126 C127 124.1(6) . . ?
C126 C127 C122 116.4(7) . . ?
C126 C127 C132 121.2(6) . . ?
C122 C127 C132 122.3(6) . . ?
C130 C128 C125 113.4(7) . . ?
C130 C128 C131 107.7(8) . . ?
C125 C128 C131 108.6(6) . . ?
C130 C128 C129 107.2(7) . . ?
C125 C128 C129 109.7(7) . . ?
C131 C128 C129 110.4(11) . . ?
C127 C132 C68 111.6(5) . . ?
C133 N1 Li1 171.8(7) . . ?
N1 C133 C134 178.9(10) . . ?
N2 Li2 N3 117.9(8) . . ?
N2 Li2 N5 110.7(8) . . ?
N3 Li2 N5 109.4(7) . . ?
N2 Li2 N4 95.2(7) . . ?
N3 Li2 N4 102.5(7) . . ?
N5 Li2 N4 120.9(8) . . ?
C135 N2 Li2 158.7(12) . . ?
N2 C135 C136 177.2(13) . . ?
C137 N3 Li2 168.2(10) . . ?
N3 C137 C138 178.3(10) . . ?
C139 N4 Li2 160.8(9) . . ?
N4 C139 C140 177.8(10) . . ?
C141 N5 Li2 164.3(7) . . ?
N5 C141 C142 177.8(8) . . ?
N6 C143 C144 146.0(19) . . ?
N7 C145 C146 177.6(18) . . ?
N8 C147 C148 177.9(18) . . ?
N9 C149 C150 179(2) . . ?
N10 C151 C152 172(3) . . ?
N11 C153 C154 150(2) . . ?
N12 C155 C156 176(3) . . ?
N13 C157 C158 159(5) . . ?
N14 C159 C160 178.2(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 V1 O1 C1 86.2(5) . . . . ?
O2 V1 O1 C1 -14.2(5) . . . . ?
O8 V1 O1 C1 -101.6(5) . . . . ?
O7 V1 O1 C1 176.7(5) . . . . ?
O13 V1 O2 C12 154.3(6) . . . . ?
O1 V1 O2 C12 -92.0(7) . . . . ?
O8 V1 O2 C12 38.1(6) . . . . ?
O7 V1 O2 C12 -25.2(12) . . . . ?
O14 V2 O3 C23 61.3(5) . . . . ?
O9 V2 O3 C23 161.7(5) . . . . ?
O10 V2 O3 C23 -112.1(5) . . . . ?
O4 V2 O3 C23 -31.9(5) . . . . ?
O14 V2 O4 C34 156.2(7) . . . . ?
O9 V2 O4 C34 -17.8(12) . . . . ?
O10 V2 O4 C34 43.3(6) . . . . ?
O3 V2 O4 C34 -89.9(6) . . . . ?
O13 V1 O7 C67 149.8(5) . . . . ?
O2 V1 O7 C67 -30.6(11) . . . . ?
O1 V1 O7 C67 36.7(5) . . . . ?
O8 V1 O7 C67 -94.0(5) . . . . ?
O13 V1 O8 C78 61.6(5) . . . . ?
O2 V1 O8 C78 160.6(4) . . . . ?
O1 V1 O8 C78 -110.4(4) . . . . ?
O7 V1 O8 C78 -30.0(4) . . . . ?
O14 V2 O9 C89 150.5(6) . . . . ?
O10 V2 O9 C89 -96.2(6) . . . . ?
O3 V2 O9 C89 36.6(6) . . . . ?
O4 V2 O9 C89 -35.6(12) . . . . ?
O14 V2 O10 C100 92.6(5) . . . . ?
O9 V2 O10 C100 -8.5(5) . . . . ?
O3 V2 O10 C100 -94.0(5) . . . . ?
O4 V2 O10 C100 -176.0(5) . . . . ?
C56 O6 Li1 O13 104.7(8) . . . . ?
C56 O6 Li1 O14 -150.9(6) . . . . ?
C56 O6 Li1 N1 -14.4(9) . . . . ?
O2 V1 O13 Li1 50.1(7) . . . . ?
O1 V1 O13 Li1 -44.7(7) . . . . ?
O8 V1 O13 Li1 141.9(6) . . . . ?
O7 V1 O13 Li1 -130.0(7) . . . . ?
O14 Li1 O13 V1 -114.9(6) . . . . ?
N1 Li1 O13 V1 114.9(7) . . . . ?
O6 Li1 O13 V1 -2.9(11) . . . . ?
V1 O1 C1 C6 77.1(7) . . . . ?
V1 O1 C1 C2 -103.2(6) . . . . ?
O1 C1 C2 C3 -173.2(6) . . . . ?
C6 C1 C2 C3 6.4(9) . . . . ?
O1 C1 C2 C66 9.3(8) . . . . ?
C6 C1 C2 C66 -171.0(6) . . . . ?
C1 C2 C3 C4 -0.1(11) . . . . ?
C66 C2 C3 C4 177.3(7) . . . . ?
C2 C3 C4 C5 -4.2(13) . . . . ?
C2 C3 C4 C7 177.6(8) . . . . ?
C3 C4 C5 C6 2.5(12) . . . . ?
C7 C4 C5 C6 -179.4(8) . . . . ?
O1 C1 C6 C5 171.4(6) . . . . ?
C2 C1 C6 C5 -8.2(9) . . . . ?
O1 C1 C6 C11 -12.1(9) . . . . ?
C2 C1 C6 C11 168.3(6) . . . . ?
C4 C5 C6 C1 3.7(11) . . . . ?
C4 C5 C6 C11 -172.9(7) . . . . ?
C3 C4 C7 C9X 9(2) . . . . ?
C5 C4 C7 C9X -169.5(18) . . . . ?
C3 C4 C7 C9 55.9(14) . . . . ?
C5 C4 C7 C9 -122.2(13) . . . . ?
C3 C4 C7 C10X -122.8(17) . . . . ?
C5 C4 C7 C10X 59.1(17) . . . . ?
C3 C4 C7 C8 -174.3(13) . . . . ?
C5 C4 C7 C8 7.6(16) . . . . ?
C3 C4 C7 C10 -61.1(15) . . . . ?
C5 C4 C7 C10 120.8(13) . . . . ?
C3 C4 C7 C8X 124.4(16) . . . . ?
C5 C4 C7 C8X -53.7(18) . . . . ?
C1 C6 C11 C13 -95.7(8) . . . . ?
C5 C6 C11 C13 80.8(8) . . . . ?
V1 O2 C12 C13 58.6(9) . . . . ?
V1 O2 C12 C17 -122.7(6) . . . . ?
O2 C12 C13 C14 178.6(5) . . . . ?
C17 C12 C13 C14 0.0(9) . . . . ?
O2 C12 C13 C11 0.0(8) . . . . ?
C17 C12 C13 C11 -178.6(6) . . . . ?
C6 C11 C13 C14 -115.9(7) . . . . ?
C6 C11 C13 C12 62.6(8) . . . . ?
C12 C13 C14 C15 1.6(10) . . . . ?
C11 C13 C14 C15 -179.9(7) . . . . ?
C13 C14 C15 C16 -0.6(11) . . . . ?
C13 C14 C15 C18 177.4(8) . . . . ?
C14 C15 C16 C17 -2.1(12) . . . . ?
C18 C15 C16 C17 179.9(8) . . . . ?
C15 C16 C17 C12 3.6(11) . . . . ?
C15 C16 C17 C22 -179.7(8) . . . . ?
O2 C12 C17 C16 178.9(6) . . . . ?
C13 C12 C17 C16 -2.4(10) . . . . ?
O2 C12 C17 C22 2.1(9) . . . . ?
C13 C12 C17 C22 -179.3(6) . . . . ?
C14 C15 C18 C20 131.8(12) . . . . ?
C16 C15 C18 C20 -50.3(15) . . . . ?
C14 C15 C18 C21 12.0(14) . . . . ?
C16 C15 C18 C21 -170.2(9) . . . . ?
C14 C15 C18 C19 -103.0(10) . . . . ?
C16 C15 C18 C19 74.9(12) . . . . ?
C16 C17 C22 C24 50.5(10) . . . . ?
C12 C17 C22 C24 -132.9(7) . . . . ?
V2 O3 C23 C24 -98.3(7) . . . . ?
V2 O3 C23 C28 82.9(7) . . . . ?
O3 C23 C24 C25 177.6(6) . . . . ?
C28 C23 C24 C25 -3.6(10) . . . . ?
O3 C23 C24 C22 -3.0(9) . . . . ?
C28 C23 C24 C22 175.8(6) . . . . ?
C17 C22 C24 C25 4.0(10) . . . . ?
C17 C22 C24 C23 -175.4(6) . . . . ?
C23 C24 C25 C26 -0.3(11) . . . . ?
C22 C24 C25 C26 -179.7(7) . . . . ?
C24 C25 C26 C27 4.4(11) . . . . ?
C24 C25 C26 C29 -179.2(7) . . . . ?
C25 C26 C27 C28 -4.7(12) . . . . ?
C29 C26 C27 C28 178.9(8) . . . . ?
C26 C27 C28 C23 1.0(13) . . . . ?
C26 C27 C28 C33 177.9(8) . . . . ?
O3 C23 C28 C27 -177.8(7) . . . . ?
C24 C23 C28 C27 3.3(11) . . . . ?
O3 C23 C28 C33 5.2(10) . . . . ?
C24 C23 C28 C33 -173.7(7) . . . . ?
C27 C26 C29 C32 -67.5(14) . . . . ?
C25 C26 C29 C32 116.3(13) . . . . ?
C27 C26 C29 C30X 102.5(17) . . . . ?
C25 C26 C29 C30X -73.7(17) . . . . ?
C27 C26 C29 C30 56.9(15) . . . . ?
C25 C26 C29 C30 -119.3(14) . . . . ?
C27 C26 C29 C31 175.1(12) . . . . ?
C25 C26 C29 C31 -1.1(13) . . . . ?
C27 C26 C29 C31X -132.0(15) . . . . ?
C25 C26 C29 C31X 51.8(16) . . . . ?
C27 C26 C29 C32X -18.5(15) . . . . ?
C25 C26 C29 C32X 165.2(13) . . . . ?
C27 C28 C33 C35 83.7(10) . . . . ?
C23 C28 C33 C35 -99.4(9) . . . . ?
V2 O4 C34 C39 -106.7(7) . . . . ?
V2 O4 C34 C35 77.3(9) . . . . ?
C39 C34 C35 C36 -1.9(12) . . . . ?
O4 C34 C35 C36 174.0(7) . . . . ?
C39 C34 C35 C33 176.1(8) . . . . ?
O4 C34 C35 C33 -8.0(12) . . . . ?
C28 C33 C35 C36 -128.3(8) . . . . ?
C28 C33 C35 C34 53.9(11) . . . . ?
C34 C35 C36 C37 -0.5(14) . . . . ?
C33 C35 C36 C37 -178.5(9) . . . . ?
C35 C36 C37 C38 2.8(15) . . . . ?
C35 C36 C37 C40 -174.3(8) . . . . ?
C36 C37 C38 C39 -2.9(14) . . . . ?
C40 C37 C38 C39 174.3(8) . . . . ?
O4 C34 C39 C38 -174.4(6) . . . . ?
C35 C34 C39 C38 1.6(11) . . . . ?
O4 C34 C39 C44 5.8(11) . . . . ?
C35 C34 C39 C44 -178.2(7) . . . . ?
C37 C38 C39 C34 0.8(12) . . . . ?
C37 C38 C39 C44 -179.4(8) . . . . ?
C36 C37 C40 C41X -74.3(19) . . . . ?
C38 C37 C40 C41X 108.7(18) . . . . ?
C36 C37 C40 C42 -122.9(13) . . . . ?
C38 C37 C40 C42 60.1(13) . . . . ?
C36 C37 C40 C43 115.0(13) . . . . ?
C38 C37 C40 C43 -62.0(14) . . . . ?
C36 C37 C40 C43X 96.5(16) . . . . ?
C38 C37 C40 C43X -80.5(17) . . . . ?
C36 C37 C40 C41 -11.0(14) . . . . ?
C38 C37 C40 C41 172.0(9) . . . . ?
C36 C37 C40 C42X -169.1(12) . . . . ?
C38 C37 C40 C42X 13.9(13) . . . . ?
C34 C39 C44 C46 -94.0(8) . . . . ?
C38 C39 C44 C46 86.1(9) . . . . ?
C50 C45 C46 C47 -1.1(11) . . . . ?
O5 C45 C46 C47 179.1(6) . . . . ?
C50 C45 C46 C44 179.8(7) . . . . ?
O5 C45 C46 C44 -0.1(11) . . . . ?
C39 C44 C46 C45 78.2(9) . . . . ?
C39 C44 C46 C47 -100.9(8) . . . . ?
C45 C46 C47 C48 0.9(11) . . . . ?
C44 C46 C47 C48 -179.9(8) . . . . ?
C46 C47 C48 C49 -0.6(12) . . . . ?
C46 C47 C48 C51 178.0(7) . . . . ?
C47 C48 C49 C50 0.4(12) . . . . ?
C51 C48 C49 C50 -178.2(7) . . . . ?
C46 C45 C50 C49 0.9(10) . . . . ?
O5 C45 C50 C49 -179.2(6) . . . . ?
C46 C45 C50 C55 177.5(6) . . . . ?
O5 C45 C50 C55 -2.7(9) . . . . ?
C48 C49 C50 C45 -0.6(11) . . . . ?
C48 C49 C50 C55 -177.1(7) . . . . ?
C47 C48 C51 C53 120.1(12) . . . . ?
C49 C48 C51 C53 -61.3(13) . . . . ?
C47 C48 C51 C54 -110.3(12) . . . . ?
C49 C48 C51 C54 68.3(13) . . . . ?
C47 C48 C51 C52 3.3(12) . . . . ?
C49 C48 C51 C52 -178.1(8) . . . . ?
C45 C50 C55 C57 92.6(7) . . . . ?
C49 C50 C55 C57 -91.1(8) . . . . ?
Li1 O6 C56 C61 -54.8(10) . . . . ?
Li1 O6 C56 C57 128.3(8) . . . . ?
C61 C56 C57 C58 4.9(12) . . . . ?
O6 C56 C57 C58 -178.3(7) . . . . ?
C61 C56 C57 C55 -170.3(8) . . . . ?
O6 C56 C57 C55 6.5(12) . . . . ?
C50 C55 C57 C58 92.7(9) . . . . ?
C50 C55 C57 C56 -92.1(9) . . . . ?
C56 C57 C58 C59 -1.2(14) . . . . ?
C55 C57 C58 C59 174.2(8) . . . . ?
C57 C58 C59 C60 -1.7(14) . . . . ?
C57 C58 C59 C62 178.5(9) . . . . ?
C58 C59 C60 C61 1.1(14) . . . . ?
C62 C59 C60 C61 -179.1(9) . . . . ?
O6 C56 C61 C60 177.7(7) . . . . ?
C57 C56 C61 C60 -5.3(12) . . . . ?
O6 C56 C61 C66 -10.9(11) . . . . ?
C57 C56 C61 C66 166.1(7) . . . . ?
C59 C60 C61 C56 2.4(13) . . . . ?
C59 C60 C61 C66 -169.3(8) . . . . ?
C58 C59 C62 C64 45.2(15) . . . . ?
C60 C59 C62 C64 -134.6(11) . . . . ?
C58 C59 C62 C65 172.0(11) . . . . ?
C60 C59 C62 C65 -7.8(16) . . . . ?
C58 C59 C62 C63 -71.8(11) . . . . ?
C60 C59 C62 C63 108.4(11) . . . . ?
C3 C2 C66 C61 -26.2(9) . . . . ?
C1 C2 C66 C61 151.0(6) . . . . ?
C56 C61 C66 C2 -80.8(9) . . . . ?
C60 C61 C66 C2 90.6(8) . . . . ?
V1 O7 C67 C68 -104.3(7) . . . . ?
V1 O7 C67 C72 77.9(7) . . . . ?
O7 C67 C68 C69 -177.1(6) . . . . ?
C72 C67 C68 C69 0.8(10) . . . . ?
O7 C67 C68 C132 -0.1(9) . . . . ?
C72 C67 C68 C132 177.8(6) . . . . ?
C67 C68 C69 C70 0.2(10) . . . . ?
C132 C68 C69 C70 -176.9(6) . . . . ?
C68 C69 C70 C71 -1.0(10) . . . . ?
C68 C69 C70 C73 -179.6(7) . . . . ?
C69 C70 C71 C72 0.8(10) . . . . ?
C73 C70 C71 C72 179.4(7) . . . . ?
C70 C71 C72 C67 0.2(10) . . . . ?
C70 C71 C72 C77 -177.8(6) . . . . ?
O7 C67 C72 C71 176.9(6) . . . . ?
C68 C67 C72 C71 -1.0(10) . . . . ?
O7 C67 C72 C77 -5.1(10) . . . . ?
C68 C67 C72 C77 177.0(6) . . . . ?
C71 C70 C73 C75 167.4(7) . . . . ?
C69 C70 C73 C75 -13.9(10) . . . . ?
C71 C70 C73 C76 47.8(10) . . . . ?
C69 C70 C73 C76 -133.6(8) . . . . ?
C71 C70 C73 C74 -71.1(9) . . . . ?
C69 C70 C73 C74 107.5(9) . . . . ?
C71 C72 C77 C79 -130.7(6) . . . . ?
C67 C72 C77 C79 51.4(8) . . . . ?
V1 O8 C78 C83 -97.3(6) . . . . ?
V1 O8 C78 C79 85.1(6) . . . . ?
O8 C78 C79 C80 -179.8(5) . . . . ?
C83 C78 C79 C80 2.6(9) . . . . ?
O8 C78 C79 C77 0.5(9) . . . . ?
C83 C78 C79 C77 -177.0(6) . . . . ?
C72 C77 C79 C80 83.2(7) . . . . ?
C72 C77 C79 C78 -97.1(7) . . . . ?
C78 C79 C80 C81 -1.1(10) . . . . ?
C77 C79 C80 C81 178.6(6) . . . . ?
C79 C80 C81 C82 -0.3(10) . . . . ?
C79 C80 C81 C84 179.1(6) . . . . ?
C80 C81 C82 C83 0.2(10) . . . . ?
C84 C81 C82 C83 -179.2(6) . . . . ?
O8 C78 C83 C82 179.7(5) . . . . ?
C79 C78 C83 C82 -2.8(9) . . . . ?
O8 C78 C83 C88 2.2(8) . . . . ?
C79 C78 C83 C88 179.7(6) . . . . ?
C81 C82 C83 C78 1.4(9) . . . . ?
C81 C82 C83 C88 178.6(6) . . . . ?
C80 C81 C84 C86 -68.6(9) . . . . ?
C82 C81 C84 C86 110.8(8) . . . . ?
C80 C81 C84 C85 168.6(8) . . . . ?
C82 C81 C84 C85 -12.0(10) . . . . ?
C80 C81 C84 C87 51.3(9) . . . . ?
C82 C81 C84 C87 -129.3(8) . . . . ?
C78 C83 C88 C90 -172.1(6) . . . . ?
C82 C83 C88 C90 10.6(10) . . . . ?
V2 O9 C89 C94 58.4(9) . . . . ?
V2 O9 C89 C90 -122.0(6) . . . . ?
O9 C89 C90 C91 178.1(6) . . . . ?
C94 C89 C90 C91 -2.3(10) . . . . ?
O9 C89 C90 C88 2.0(9) . . . . ?
C94 C89 C90 C88 -178.4(6) . . . . ?
C83 C88 C90 C91 49.5(10) . . . . ?
C83 C88 C90 C89 -134.6(6) . . . . ?
C89 C90 C91 C92 3.5(11) . . . . ?
C88 C90 C91 C92 179.4(7) . . . . ?
C90 C91 C92 C93 -2.4(11) . . . . ?
C90 C91 C92 C95 179.0(7) . . . . ?
C91 C92 C93 C94 -0.1(10) . . . . ?
C95 C92 C93 C94 178.6(6) . . . . ?
O9 C89 C94 C93 179.6(6) . . . . ?
C90 C89 C94 C93 0.0(9) . . . . ?
O9 C89 C94 C99 0.9(9) . . . . ?
C90 C89 C94 C99 -178.7(6) . . . . ?
C92 C93 C94 C89 1.2(10) . . . . ?
C92 C93 C94 C99 179.9(6) . . . . ?
C91 C92 C95 C97 -174.0(7) . . . . ?
C93 C92 C95 C97 7.4(10) . . . . ?
C91 C92 C95 C96 65.8(8) . . . . ?
C93 C92 C95 C96 -112.8(8) . . . . ?
C91 C92 C95 C98 -54.2(9) . . . . ?
C93 C92 C95 C98 127.2(7) . . . . ?
C89 C94 C99 C101 61.3(8) . . . . ?
C93 C94 C99 C101 -117.4(6) . . . . ?
V2 O10 C100 C105 -108.1(5) . . . . ?
V2 O10 C100 C101 75.2(6) . . . . ?
O10 C100 C101 C102 167.9(5) . . . . ?
C105 C100 C101 C102 -8.9(8) . . . . ?
O10 C100 C101 C99 -14.4(8) . . . . ?
C105 C100 C101 C99 168.8(5) . . . . ?
C94 C99 C101 C102 86.4(7) . . . . ?
C94 C99 C101 C100 -91.2(6) . . . . ?
C100 C101 C102 C103 1.6(8) . . . . ?
C99 C101 C102 C103 -176.2(5) . . . . ?
C101 C102 C103 C104 4.9(8) . . . . ?
C101 C102 C103 C106 -173.9(5) . . . . ?
C102 C103 C104 C105 -4.4(8) . . . . ?
C106 C103 C104 C105 174.4(5) . . . . ?
C103 C104 C105 C100 -2.6(8) . . . . ?
C103 C104 C105 C110 177.7(5) . . . . ?
O10 C100 C105 C104 -167.4(5) . . . . ?
C101 C100 C105 C104 9.4(8) . . . . ?
O10 C100 C105 C110 12.3(7) . . . . ?
C101 C100 C105 C110 -171.0(5) . . . . ?
C102 C103 C106 C108 -50.6(9) . . . . ?
C104 C103 C106 C108 130.6(8) . . . . ?
C102 C103 C106 C10A 121.9(12) . . . . ?
C104 C103 C106 C10A -56.9(13) . . . . ?
C102 C103 C106 C107 70.2(8) . . . . ?
C104 C103 C106 C107 -108.6(8) . . . . ?
C102 C103 C106 C109 -172.8(7) . . . . ?
C104 C103 C106 C109 8.4(9) . . . . ?
C102 C103 C106 C10C -113.8(12) . . . . ?
C104 C103 C106 C10C 67.5(12) . . . . ?
C102 C103 C106 C10B 3.8(11) . . . . ?
C104 C103 C106 C10B -175.0(10) . . . . ?
C104 C105 C110 C112 -32.9(7) . . . . ?
C100 C105 C110 C112 147.4(5) . . . . ?
O11 C111 C112 C113 177.3(5) . . . . ?
C116 C111 C112 C113 -4.4(9) . . . . ?
O11 C111 C112 C110 -5.5(8) . . . . ?
C116 C111 C112 C110 172.8(5) . . . . ?
C105 C110 C112 C113 100.2(6) . . . . ?
C105 C110 C112 C111 -76.9(7) . . . . ?
C111 C112 C113 C114 2.6(9) . . . . ?
C110 C112 C113 C114 -174.6(6) . . . . ?
C112 C113 C114 C115 0.1(10) . . . . ?
C112 C113 C114 C117 -179.6(6) . . . . ?
C113 C114 C115 C116 -1.1(9) . . . . ?
C117 C114 C115 C116 178.6(6) . . . . ?
O11 C111 C116 C115 -178.3(5) . . . . ?
C112 C111 C116 C115 3.5(9) . . . . ?
O11 C111 C116 C121 1.5(9) . . . . ?
C112 C111 C116 C121 -176.7(5) . . . . ?
C114 C115 C116 C111 -0.7(9) . . . . ?
C114 C115 C116 C121 179.5(6) . . . . ?
C113 C114 C117 C120 -59.6(10) . . . . ?
C115 C114 C117 C120 120.7(9) . . . . ?
C113 C114 C117 C118 58.1(10) . . . . ?
C115 C114 C117 C118 -121.6(8) . . . . ?
C113 C114 C117 C119 179.0(7) . . . . ?
C115 C114 C117 C119 -0.7(11) . . . . ?
C111 C116 C121 C123 -94.6(7) . . . . ?
C115 C116 C121 C123 85.2(7) . . . . ?
O12 C122 C123 C124 -177.5(5) . . . . ?
C127 C122 C123 C124 3.2(8) . . . . ?
O12 C122 C123 C121 2.0(8) . . . . ?
C127 C122 C123 C121 -177.3(5) . . . . ?
C116 C121 C123 C122 87.1(7) . . . . ?
C116 C121 C123 C124 -93.4(7) . . . . ?
C122 C123 C124 C125 -2.4(8) . . . . ?
C121 C123 C124 C125 178.1(5) . . . . ?
C123 C124 C125 C126 0.1(8) . . . . ?
C123 C124 C125 C128 177.7(6) . . . . ?
C124 C125 C126 C127 1.6(9) . . . . ?
C128 C125 C126 C127 -176.0(6) . . . . ?
C125 C126 C127 C122 -0.9(8) . . . . ?
C125 C126 C127 C132 175.9(5) . . . . ?
O12 C122 C127 C126 179.1(5) . . . . ?
C123 C122 C127 C126 -1.6(8) . . . . ?
O12 C122 C127 C132 2.4(8) . . . . ?
C123 C122 C127 C132 -178.4(5) . . . . ?
C126 C125 C128 C130 -7.9(10) . . . . ?
C124 C125 C128 C130 174.6(6) . . . . ?
C126 C125 C128 C131 111.7(10) . . . . ?
C124 C125 C128 C131 -65.8(11) . . . . ?
C126 C125 C128 C129 -127.6(8) . . . . ?
C124 C125 C128 C129 54.9(9) . . . . ?
C126 C127 C132 C68 -96.1(6) . . . . ?
C122 C127 C132 C68 80.5(7) . . . . ?
C67 C68 C132 C127 -95.5(7) . . . . ?
C69 C68 C132 C127 81.5(7) . . . . ?
N3 Li2 N2 C135 -118(3) . . . . ?
N5 Li2 N2 C135 115(3) . . . . ?
N4 Li2 N2 C135 -11(3) . . . . ?
N2 Li2 N3 C137 119(4) . . . . ?
N5 Li2 N3 C137 -114(4) . . . . ?
N4 Li2 N3 C137 16(4) . . . . ?
N2 Li2 N4 C139 -99(3) . . . . ?
N3 Li2 N4 C139 21(3) . . . . ?
N5 Li2 N4 C139 143(2) . . . . ?
N2 Li2 N5 C141 -29(4) . . . . ?
N3 Li2 N5 C141 -161(3) . . . . ?
N4 Li2 N5 C141 81(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O4 0.84 1.76 2.564(6) 159.2 .
O5 H5 O14 0.84 2.53 2.937(5) 110.9 .
O11 H11 O12 0.84 1.90 2.738(6) 174.9 .
O12 H12 O7 0.84 1.89 2.614(6) 144.4 .
O6 H6 O5 0.847(8) 1.836(8) 2.680(6) 175(8) .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.092

_iucr_refine_instruction_details 
;
TITL cr90 in C2/c
CELL 0.71073  61.0820  20.4495  25.7085  90.000  90.095  90.000
ZERR   8.00    0.0029   0.0010   0.0012   0.000   0.002   0.000
LATT  7
SYMM -X, Y, 0.5-Z
SFAC C H N O V LI
UNIT 1264 1592 104 112 16 16
TEMP -123
SIZE 0.34 0.45 0.52
 
ACTA
CONF
WPDB
 
OMIT -3 50
OMIT 1 1 0
OMIT 2 0 0
OMIT 1 1 3
OMIT 0 4 4
OMIT 0 2 0
L.S. 8
BOND
FMAP 2
PLAN 10
HTAB O5 O4
HTAB O5 O14
HTAB O11 O12
HTAB O12 O7
HTAB O6 O5
FREE H6 LI1
 
SIMU C7 > C10X C18 > C21 C29 > C32X C40 > C43X C51 > C54 C62 > C65 C106 > C10C
DELU C7 > C10X C18 > C21 C29 > C32X C40 > C43X C51 > C54 C62 > C65 C106 > C10C
SIMU N1 > C160
DELU N1 > C160
DFIX 0.84 0.01 O6 H6
DFIX 1.83 0.01 H6 O5
 
REM   EXTI    0.000000   INSIGNIFICANT
WGHT    0.154500  158.376007
FVAR       0.05246   0.63187   0.61729   0.56749   0.65381
V1    5    0.140377    0.683773    0.008521    11.00000    0.04321    0.07224 =
         0.02505    0.00088   -0.00209    0.01546
V2    5    0.085031    0.802111    0.138408    11.00000    0.03729    0.08197 =
         0.02732   -0.00090   -0.00127    0.00863
O1    4    0.165035    0.631190    0.016110    11.00000    0.04744    0.07752 =
         0.03356    0.00796    0.00540    0.02115
O2    4    0.123419    0.621488    0.037651    11.00000    0.04648    0.07164 =
         0.03417   -0.00014   -0.00599    0.01691
O3    4    0.063570    0.740752    0.120308    11.00000    0.04413    0.07827 =
         0.04787   -0.00325   -0.00289    0.00704
O4    4    0.081539    0.775801    0.209120    11.00000    0.05500    0.08205 =
         0.03233   -0.00458    0.01211    0.00870
O5    4    0.118240    0.730585    0.241636    11.00000    0.07205    0.10275 =
         0.02826   -0.01102   -0.01816    0.01091
AFIX 147
H5    2    0.107794    0.754259    0.231745    11.00000   -1.50000
AFIX   0
O6    4    0.147668    0.676820    0.177348    11.00000    0.04073    0.10696 =
         0.03424    0.00546   -0.01181    0.00501
H6    2    0.137896    0.691550    0.197504    11.00000   -1.50000
O7    4    0.159047    0.737043   -0.033759    11.00000    0.04270    0.07244 =
         0.02837   -0.00132    0.00169    0.01605
O8    4    0.119929    0.687855   -0.045596    11.00000    0.04614    0.06358 =
         0.03364    0.00082   -0.00253    0.01519
O9    4    0.081716    0.836440    0.073664    11.00000    0.03505    0.08213 =
         0.02985   -0.00453   -0.00693    0.01014
O10   4    0.083465    0.886221    0.165680    11.00000    0.04270    0.08387 =
         0.03153   -0.00552   -0.00111   -0.00326
O11   4    0.136912    0.919178    0.066953    11.00000    0.04343    0.08258 =
         0.04475   -0.01367    0.00306   -0.00160
AFIX 147
H11   2    0.145192    0.897340    0.047519    11.00000   -1.50000
AFIX   0
O12   4    0.165892    0.853543    0.004827    11.00000    0.03862    0.07193 =
         0.05853   -0.00192    0.00452    0.00296
AFIX  83
H12   2    0.165854    0.812469    0.005201    11.00000   -1.50000
AFIX   0
LI1   6    0.140912    0.753972    0.127223    11.00000    0.04929    0.08296 =
         0.04593    0.00174   -0.00658    0.00809
O13   4    0.138373    0.739044    0.052632    11.00000    0.04467    0.07662 =
         0.02899   -0.00663    0.00209    0.01015
O14   4    0.109758    0.774663    0.134739    11.00000    0.04051    0.10880 =
         0.02144   -0.00152   -0.00181    0.01533
C1    1    0.166657    0.576438    0.046075    11.00000    0.04393    0.07518 =
         0.04313    0.01451    0.00574    0.02382
C2    1    0.178045    0.582679    0.094363    11.00000    0.04263    0.08983 =
         0.04333    0.01501   -0.00303    0.01274
C3    1    0.181565    0.524799    0.121452    11.00000    0.07095    0.09768 =
         0.05435    0.02334   -0.00697    0.02264
AFIX  43
H3    2    0.189124    0.527556    0.153702    11.00000   -1.20000
AFIX   0
C4    1    0.175040    0.464667    0.105404    11.00000    0.09583    0.07762 =
         0.06756    0.02086   -0.01261    0.02854
C5    1    0.162686    0.461959    0.059835    11.00000    0.08419    0.07943 =
         0.06346    0.00801   -0.00181    0.03181
AFIX  43
H5A   2    0.157332    0.420904    0.048101    11.00000   -1.20000
AFIX   0
C6    1    0.158016    0.517745    0.031182    11.00000    0.06277    0.06462 =
         0.04162    0.00521    0.00476    0.02132
SAME 0.02 C7 C10 < C8
SAME 0.02 C7 C8X > C10X
C7    1    0.180536    0.402703    0.137345    11.00000    0.13219    0.11253 =
         0.10656    0.04862   -0.02335    0.02562
PART 1
C8    1    0.173400    0.338652    0.108516    31.00000    0.19610    0.09895 =
         0.15036    0.03432   -0.01537    0.04632
AFIX  33
H8A   2    0.179655    0.300648    0.126386    31.00000   -1.50000
H8B   2    0.178688    0.339860    0.072560    31.00000   -1.50000
H8C   2    0.157394    0.335377    0.108565    31.00000   -1.50000
AFIX   0
C9    1    0.172851    0.407003    0.190394    31.00000    0.11068    0.12443 =
         0.10716    0.06993    0.01030    0.02489
AFIX  33
H9A   2    0.177228    0.367612    0.209469    31.00000   -1.50000
H9B   2    0.156856    0.410733    0.190529    31.00000   -1.50000
H9C   2    0.179260    0.445578    0.207142    31.00000   -1.50000
AFIX   0
C10   1    0.206978    0.398120    0.139594    31.00000    0.11980    0.13870 =
         0.15718    0.08132    0.01745    0.05493
AFIX  33
H10A  2    0.212774    0.435207    0.159447    31.00000   -1.50000
H10B  2    0.212869    0.399220    0.104171    31.00000   -1.50000
H10C  2    0.211300    0.357159    0.156526    31.00000   -1.50000
AFIX   0
PART 2
C8X   1    0.157000    0.367980    0.148404   -31.00000    0.14007    0.11034 =
         0.14003    0.06265   -0.00822    0.03031
AFIX  33
H8D   2    0.149942    0.357199    0.115235   -31.00000   -1.50000
H8E   2    0.147633    0.397985    0.168068   -31.00000   -1.50000
H8F   2    0.159265    0.327865    0.168562   -31.00000   -1.50000
AFIX   0
C9X   1    0.190018    0.414555    0.187936   -31.00000    0.18787    0.16000 =
         0.13130    0.05708   -0.07120    0.03624
AFIX  33
H9D   2    0.181161    0.446869    0.206598   -31.00000   -1.50000
H9E   2    0.204958    0.431220    0.183816   -31.00000   -1.50000
H9F   2    0.190374    0.373623    0.207745   -31.00000   -1.50000
AFIX   0
C10X  1    0.193491    0.353291    0.102490   -31.00000    0.13294    0.08737 =
         0.18618    0.03667   -0.01147    0.02342
AFIX  33
H10D  2    0.186265    0.349476    0.068563   -31.00000   -1.50000
H10E  2    0.193820    0.310378    0.119441   -31.00000   -1.50000
H10F  2    0.208497    0.369101    0.097654   -31.00000   -1.50000
AFIX   0
PART 0
C11   1    0.142259    0.513405   -0.014767    11.00000    0.08011    0.07914 =
         0.03221   -0.00374    0.00235    0.02171
AFIX  23
H11A  2    0.144956    0.550505   -0.038650    11.00000   -1.20000
H11B  2    0.145040    0.472404   -0.034137    11.00000   -1.20000
AFIX   0
C12   1    0.110647    0.569425    0.028174    11.00000    0.05982    0.05637 =
         0.03540    0.00137   -0.01167    0.00762
C13   1    0.118854    0.514777    0.002616    11.00000    0.07658    0.05418 =
         0.03449   -0.00173   -0.01469    0.01100
C14   1    0.104995    0.461941   -0.005012    11.00000    0.09561    0.08175 =
         0.04104   -0.00599   -0.00926    0.01788
AFIX  43
H14   2    0.110704    0.424162   -0.021676    11.00000   -1.20000
AFIX   0
C15   1    0.083259    0.461268    0.010364    11.00000    0.08459    0.07939 =
         0.07647   -0.01785   -0.03083    0.00545
C16   1    0.075494    0.517904    0.035313    11.00000    0.05996    0.08670 =
         0.09282   -0.00286   -0.00963   -0.00155
AFIX  43
H16   2    0.060533    0.519581    0.045261    11.00000   -1.20000
AFIX   0
C17   1    0.088779    0.571696    0.046093    11.00000    0.05308    0.07423 =
         0.06059   -0.00684   -0.00835    0.01232
C18   1    0.067997    0.404401   -0.000163    11.00000    0.10159    0.10047 =
         0.11735   -0.02163   -0.01840   -0.01349
C19   1    0.052913    0.423381   -0.046287    11.00000    0.09608    0.13939 =
         0.17598   -0.06866   -0.06690    0.01981
AFIX 137
H19A  2    0.043577    0.386118   -0.055409    11.00000   -1.50000
H19B  2    0.061896    0.435440   -0.076343    11.00000   -1.50000
H19C  2    0.043727    0.460585   -0.036273    11.00000   -1.50000
AFIX   0
C20   1    0.055749    0.384931    0.047085    11.00000    0.23302    0.19025 =
         0.17162   -0.03196    0.04148   -0.11703
AFIX 137
H20A  2    0.066013    0.378721    0.076003    11.00000   -1.50000
H20B  2    0.047917    0.343945    0.040419    11.00000   -1.50000
H20C  2    0.045216    0.419253    0.056075    11.00000   -1.50000
AFIX   0
C21   1    0.080999    0.344094   -0.018877    11.00000    0.16139    0.09068 =
         0.16128   -0.03207   -0.07241    0.01407
AFIX 137
H21A  2    0.091828    0.331933    0.007578    11.00000   -1.50000
H21B  2    0.088502    0.354580   -0.051495    11.00000   -1.50000
H21C  2    0.070921    0.307496   -0.024592    11.00000   -1.50000
AFIX   0
C22   1    0.080645    0.631632    0.072747    11.00000    0.04636    0.08086 =
         0.07552   -0.00305    0.00609    0.00624
AFIX  23
H22A  2    0.071170    0.655363    0.047816    11.00000   -1.20000
H22B  2    0.093463    0.659950    0.079739    11.00000   -1.20000
AFIX   0
C23   1    0.059497    0.683142    0.143886    11.00000    0.03720    0.07534 =
         0.07391   -0.00700   -0.00078    0.00412
C24   1    0.067894    0.624878    0.123720    11.00000    0.03604    0.07554 =
         0.07063   -0.00007   -0.00253    0.00445
C25   1    0.064242    0.567451    0.149336    11.00000    0.03681    0.07958 =
         0.09419   -0.00212    0.00375    0.00778
AFIX  43
H25   2    0.069976    0.528145    0.135132    11.00000   -1.20000
AFIX   0
C26   1    0.052245    0.564340    0.196200    11.00000    0.04613    0.10176 =
         0.09469    0.01228   -0.00194    0.00108
C27   1    0.043071    0.622473    0.212807    11.00000    0.04995    0.09799 =
         0.09312    0.00414    0.01754    0.00305
AFIX  43
H27   2    0.033968    0.621556    0.242724    11.00000   -1.20000
AFIX   0
C28   1    0.046310    0.680610    0.188904    11.00000    0.04464    0.08750 =
         0.07816   -0.00353    0.01120    0.00691
SAME 0.02 C29 C32 < C30
SAME 0.02 C29 C30X > C32X
C29   1    0.048604    0.500005    0.224557    11.00000    0.06593    0.10312 =
         0.10490    0.01752    0.01060   -0.00658
PART 1
C30   1    0.024549    0.487131    0.227543    41.00000    0.07218    0.13095 =
         0.14757    0.02836   -0.01306   -0.02144
AFIX  33
H30A  2    0.022072    0.441335    0.237098    41.00000   -1.50000
H30B  2    0.017812    0.495912    0.193631    41.00000   -1.50000
H30C  2    0.017991    0.515706    0.253856    41.00000   -1.50000
AFIX   0
C31   1    0.059233    0.442535    0.194347    41.00000    0.12945    0.09747 =
         0.12676    0.02506    0.02176    0.00608
AFIX  33
H31A  2    0.074769    0.451961    0.188543    41.00000   -1.50000
H31B  2    0.051833    0.437146    0.160767    41.00000   -1.50000
H31C  2    0.057811    0.402202    0.214648    41.00000   -1.50000
AFIX   0
C32   1    0.059572    0.504790    0.275179    41.00000    0.09964    0.13197 =
         0.11203    0.03394   -0.02514   -0.00594
AFIX  33
H32A  2    0.056741    0.547912    0.290378    41.00000   -1.50000
H32B  2    0.075372    0.498892    0.270579    41.00000   -1.50000
H32C  2    0.053934    0.470766    0.298421    41.00000   -1.50000
AFIX   0
PART 2
C30X  1    0.032381    0.455727    0.199079   -41.00000    0.10874    0.11038 =
         0.12436    0.00184    0.01595   -0.02838
AFIX  33
H30D  2    0.030824    0.415730    0.219741   -41.00000   -1.50000
H30E  2    0.037480    0.444494    0.164077   -41.00000   -1.50000
H30F  2    0.018190    0.477893    0.196692   -41.00000   -1.50000
AFIX   0
C31X  1    0.069978    0.460586    0.234775   -41.00000    0.09083    0.13004 =
         0.14400    0.06724    0.02667    0.01460
AFIX  33
H31D  2    0.080699    0.488695    0.252265   -41.00000   -1.50000
H31E  2    0.076006    0.445413    0.201597   -41.00000   -1.50000
H31F  2    0.066689    0.422827    0.256898   -41.00000   -1.50000
AFIX   0
C32X  1    0.040389    0.508429    0.281542   -41.00000    0.09622    0.13224 =
         0.09891    0.02668    0.01065   -0.00822
AFIX  33
H32D  2    0.050156    0.538350    0.300240   -41.00000   -1.50000
H32E  2    0.040329    0.465821    0.298990   -41.00000   -1.50000
H32F  2    0.025518    0.526411    0.281220   -41.00000   -1.50000
AFIX   0
PART 0
C33   1    0.035271    0.742532    0.207527    11.00000    0.06255    0.10629 =
         0.07956   -0.00418    0.02812    0.01603
AFIX  23
H33A  2    0.034060    0.772996    0.177732    11.00000   -1.20000
H33B  2    0.020212    0.731446    0.218654    11.00000   -1.20000
AFIX   0
C34   1    0.068284    0.796067    0.249412    11.00000    0.08454    0.07069 =
         0.03645   -0.00238    0.01636    0.02350
C35   1    0.046407    0.777385    0.251175    11.00000    0.07620    0.09307 =
         0.07705    0.01211    0.04492    0.03260
C36   1    0.034798    0.794678    0.295521    11.00000    0.11729    0.10890 =
         0.06843    0.01298    0.05932    0.04447
AFIX  43
H36   2    0.019817    0.782295    0.296740    11.00000   -1.20000
AFIX   0
C37   1    0.042440    0.826047    0.335335    11.00000    0.11855    0.11676 =
         0.07280    0.02642    0.05920    0.05325
C38   1    0.064218    0.847137    0.333039    11.00000    0.16624    0.08771 =
         0.03503   -0.00163    0.02166    0.03611
AFIX  43
H38   2    0.070128    0.872029    0.360925    11.00000   -1.20000
AFIX   0
C39   1    0.077886    0.831500    0.288661    11.00000    0.10754    0.07017 =
         0.04754    0.00440    0.02875    0.00749
SAME 0.02 C40 C43 < C41
SAME 0.02 C40 C41X > C43X
C40   1    0.028813    0.837786    0.385454    11.00000    0.12135    0.14300 =
         0.06436    0.00729    0.04093    0.03665
PART 1
C41   1    0.004175    0.819374    0.376536    51.00000    0.07179    0.13659 =
         0.03787    0.00783    0.02415    0.04895
AFIX  33
H41A  2    0.002945    0.772231    0.370334    51.00000   -1.50000
H41B  2   -0.001476    0.843207    0.346291    51.00000   -1.50000
H41C  2   -0.004345    0.831174    0.407409    51.00000   -1.50000
AFIX   0
C42   1    0.027033    0.907523    0.397447    51.00000    0.11525    0.13550 =
         0.07006   -0.00703    0.04259    0.02462
AFIX  33
H42A  2    0.020382    0.930426    0.367900    51.00000   -1.50000
H42B  2    0.041651    0.925442    0.404115    51.00000   -1.50000
H42C  2    0.017875    0.913411    0.428358    51.00000   -1.50000
AFIX   0
C43   1    0.039465    0.801859    0.429006    51.00000    0.05506    0.12171 =
         0.04934   -0.01940    0.01035    0.00328
AFIX  33
H43A  2    0.041980    0.756351    0.418668    51.00000   -1.50000
H43B  2    0.029936    0.802967    0.459622    51.00000   -1.50000
H43C  2    0.053496    0.822598    0.437409    51.00000   -1.50000
AFIX   0
PART 2
C41X  1    0.012262    0.887904    0.376657   -51.00000    0.09365    0.14531 =
         0.12702   -0.02513    0.02462    0.02584
AFIX  33
H41D  2   -0.001016    0.867621    0.362546   -51.00000   -1.50000
H41E  2    0.017845    0.920228    0.351859   -51.00000   -1.50000
H41F  2    0.008824    0.909572    0.409648   -51.00000   -1.50000
AFIX   0
C42X  1    0.044896    0.889266    0.412557   -51.00000    0.06736    0.16105 =
         0.10254    0.05322    0.05538    0.04045
AFIX  33
H42D  2    0.059702    0.870920    0.414226   -51.00000   -1.50000
H42E  2    0.039723    0.898641    0.447841   -51.00000   -1.50000
H42F  2    0.045121    0.929789    0.392215   -51.00000   -1.50000
AFIX   0
C43X  1    0.033929    0.787351    0.425809   -51.00000    0.03107    0.18652 =
         0.01903    0.00729   -0.00469   -0.03232
AFIX  33
H43D  2    0.028115    0.744915    0.414703   -51.00000   -1.50000
H43E  2    0.027196    0.799951    0.458899   -51.00000   -1.50000
H43F  2    0.049830    0.784138    0.430269   -51.00000   -1.50000
AFIX   0
PART 0
C44   1    0.101057    0.853689    0.287028    11.00000    0.15757    0.07419 =
         0.02660   -0.00281    0.00530   -0.00815
AFIX  23
H44A  2    0.102021    0.897209    0.303744    11.00000   -1.20000
H44B  2    0.105419    0.858969    0.250196    11.00000   -1.20000
AFIX   0
C45   1    0.125087    0.750496    0.290967    11.00000    0.07574    0.08562 =
         0.02598   -0.00063   -0.01271   -0.02051
C46   1    0.117375    0.807965    0.313591    11.00000    0.10172    0.08826 =
         0.02784   -0.00524    0.00149   -0.03206
C47   1    0.125148    0.823024    0.364166    11.00000    0.11026    0.12991 =
         0.02999   -0.01202    0.00358   -0.06213
AFIX  43
H47   2    0.120023    0.861566    0.380799    11.00000   -1.20000
AFIX   0
C48   1    0.139643    0.784301    0.389602    11.00000    0.09761    0.16217 =
         0.02616   -0.00636   -0.00947   -0.06332
C49   1    0.146870    0.727910    0.365255    11.00000    0.06542    0.14684 =
         0.03493    0.01901   -0.01843   -0.03227
AFIX  43
H49   2    0.156951    0.700449    0.383033    11.00000   -1.20000
AFIX   0
C50   1    0.139846    0.709834    0.315272    11.00000    0.05587    0.10746 =
         0.02985    0.01043   -0.01062   -0.02428
C51   1    0.148505    0.802826    0.444212    11.00000    0.11179    0.22340 =
         0.03519   -0.01202   -0.02322   -0.06819
C52   1    0.137337    0.868025    0.465240    11.00000    0.13496    0.24355 =
         0.05636   -0.05390   -0.00591   -0.07131
AFIX 137
H52A  2    0.121688    0.860274    0.470891    11.00000   -1.50000
H52B  2    0.139218    0.903066    0.439630    11.00000   -1.50000
H52C  2    0.144233    0.880856    0.498137    11.00000   -1.50000
AFIX   0
C53   1    0.142639    0.750680    0.481746    11.00000    0.17771    0.26604 =
         0.03039    0.00374   -0.02363   -0.07230
AFIX 137
H53A  2    0.151014    0.711039    0.473848    11.00000   -1.50000
H53B  2    0.126948    0.741242    0.479067    11.00000   -1.50000
H53C  2    0.146077    0.765288    0.517134    11.00000   -1.50000
AFIX   0
C54   1    0.172061    0.820563    0.439189    11.00000    0.10538    0.22472 =
         0.07308   -0.02209   -0.04682   -0.04867
AFIX 137
H54A  2    0.177377    0.838267    0.472304    11.00000   -1.50000
H54B  2    0.173761    0.853562    0.411849    11.00000   -1.50000
H54C  2    0.180542    0.781529    0.430108    11.00000   -1.50000
AFIX   0
C55   1    0.146991    0.646630    0.290012    11.00000    0.04878    0.11245 =
         0.04172    0.02524   -0.01494   -0.01311
AFIX  23
H55A  2    0.134788    0.630693    0.268021    11.00000   -1.20000
H55B  2    0.149309    0.613875    0.317838    11.00000   -1.20000
AFIX   0
C56   1    0.166993    0.660210    0.203090    11.00000    0.04222    0.09539 =
         0.03684    0.00920   -0.01093   -0.00018
C57   1    0.167616    0.648795    0.256579    11.00000    0.04415    0.11127 =
         0.04431    0.02208   -0.01246   -0.00794
C58   1    0.187369    0.634173    0.280013    11.00000    0.04158    0.14382 =
         0.04892    0.02977   -0.01633   -0.01312
AFIX  43
H58   2    0.187706    0.627314    0.316553    11.00000   -1.20000
AFIX   0
C59   1    0.206813    0.629096    0.252134    11.00000    0.04643    0.13672 =
         0.05957    0.03512   -0.01932   -0.00682
C60   1    0.205396    0.637811    0.198432    11.00000    0.04497    0.12422 =
         0.05556    0.03211   -0.00519    0.00141
AFIX  43
H60   2    0.218340    0.633865    0.178241    11.00000   -1.20000
AFIX   0
C61   1    0.185656    0.652149    0.173048    11.00000    0.04261    0.09726 =
         0.04552    0.01725   -0.01230   -0.00225
C62   1    0.228220    0.614415    0.280465    11.00000    0.04312    0.18643 =
         0.08752    0.06225   -0.01716   -0.01283
C63   1    0.234670    0.678505    0.311906    11.00000    0.10234    0.22131 =
         0.14886    0.06083   -0.08627   -0.06203
AFIX 137
H63A  2    0.222447    0.691471    0.334291    11.00000   -1.50000
H63B  2    0.237938    0.713911    0.287431    11.00000   -1.50000
H63C  2    0.247605    0.669658    0.333386    11.00000   -1.50000
AFIX   0
C64   1    0.225209    0.561389    0.318388    11.00000    0.06214    0.19950 =
         0.14260    0.10377   -0.02433   -0.00098
AFIX 137
H64A  2    0.217394    0.525037    0.301857    11.00000   -1.50000
H64B  2    0.216683    0.577549    0.347979    11.00000   -1.50000
H64C  2    0.239541    0.546228    0.330611    11.00000   -1.50000
AFIX   0
C65   1    0.246259    0.601830    0.242554    11.00000    0.03713    0.35048 =
         0.12912    0.09469   -0.00767    0.02929
AFIX 137
H65A  2    0.260214    0.598631    0.261245    11.00000   -1.50000
H65B  2    0.246971    0.637846    0.217467    11.00000   -1.50000
H65C  2    0.243420    0.560761    0.224092    11.00000   -1.50000
AFIX   0
C66   1    0.184608    0.649140    0.114085    11.00000    0.04343    0.09910 =
         0.04369    0.02020   -0.00047    0.00757
AFIX  23
H66A  2    0.173939    0.681963    0.101442    11.00000   -1.20000
H66B  2    0.199132    0.660631    0.099702    11.00000   -1.20000
AFIX   0
C67   1    0.175423    0.724309   -0.068227    11.00000    0.04399    0.07002 =
         0.03026    0.00134    0.00396    0.01614
C68   1    0.196991    0.734785   -0.052929    11.00000    0.05165    0.06812 =
         0.03052    0.00191    0.00409    0.01844
C69   1    0.213986    0.724778   -0.088725    11.00000    0.04285    0.08337 =
         0.04111    0.00130    0.00539    0.01810
AFIX  43
H69   2    0.228700    0.731843   -0.078095    11.00000   -1.20000
AFIX   0
C70   1    0.209718    0.704664   -0.139609    11.00000    0.06267    0.07285 =
         0.03826    0.00527    0.01307    0.02538
C71   1    0.187935    0.693901   -0.153341    11.00000    0.05847    0.08328 =
         0.03046   -0.00196    0.00481    0.02954
AFIX  43
H71   2    0.184788    0.679679   -0.187728    11.00000   -1.20000
AFIX   0
C72   1    0.170536    0.702992   -0.119064    11.00000    0.05705    0.07287 =
         0.03039   -0.00046    0.00022    0.02116
C73   1    0.228238    0.693203   -0.178923    11.00000    0.06289    0.09806 =
         0.04866   -0.00141    0.01744    0.02326
C74   1    0.230786    0.619255   -0.187992    11.00000    0.12797    0.10500 =
         0.10405    0.00471    0.06466    0.03759
AFIX 137
H74A  2    0.241196    0.611714   -0.216329    11.00000   -1.50000
H74B  2    0.216554    0.600426   -0.197288    11.00000   -1.50000
H74C  2    0.236231    0.598505   -0.156138    11.00000   -1.50000
AFIX   0
C75   1    0.249878    0.721498   -0.160625    11.00000    0.06211    0.16663 =
         0.05172    0.01456    0.01881    0.02796
AFIX 137
H75A  2    0.248381    0.768850   -0.155966    11.00000   -1.50000
H75B  2    0.261206    0.712583   -0.186628    11.00000   -1.50000
H75C  2    0.254028    0.701340   -0.127460    11.00000   -1.50000
AFIX   0
C76   1    0.222834    0.725308   -0.230758    11.00000    0.06922    0.13731 =
         0.03639    0.00445    0.01559    0.00790
AFIX 137
H76A  2    0.222902    0.772949   -0.226632    11.00000   -1.50000
H76B  2    0.208316    0.711008   -0.242385    11.00000   -1.50000
H76C  2    0.233802    0.712647   -0.256648    11.00000   -1.50000
AFIX   0
C77   1    0.147357    0.688386   -0.135313    11.00000    0.05421    0.08590 =
         0.02993   -0.00751   -0.00407    0.01822
AFIX  23
H77A  2    0.142612    0.647885   -0.117501    11.00000   -1.20000
H77B  2    0.147258    0.679452   -0.173159    11.00000   -1.20000
AFIX   0
C78   1    0.117559    0.738295   -0.079479    11.00000    0.04600    0.06259 =
         0.02887   -0.00034   -0.00735    0.00803
C79   1    0.130530    0.741776   -0.124152    11.00000    0.04872    0.06935 =
         0.02765   -0.00555   -0.00580    0.01789
C80   1    0.127538    0.794621   -0.157740    11.00000    0.05713    0.07845 =
         0.02674    0.00320   -0.00110    0.01342
AFIX  43
H80   2    0.136496    0.797563   -0.187822    11.00000   -1.20000
AFIX   0
C81   1    0.112122    0.842868   -0.149186    11.00000    0.05558    0.07386 =
         0.03559    0.00953   -0.00553    0.01173
C82   1    0.099171    0.836885   -0.104808    11.00000    0.04802    0.06794 =
         0.03055   -0.00283   -0.00672    0.02160
AFIX  43
H82   2    0.088391    0.869215   -0.097909    11.00000   -1.20000
AFIX   0
C83   1    0.101589    0.785031   -0.070446    11.00000    0.04368    0.07063 =
         0.02564    0.00195   -0.00690    0.01348
C84   1    0.109874    0.900092   -0.187048    11.00000    0.06349    0.08678 =
         0.04641    0.01345    0.00176    0.01626
C85   1    0.089383    0.940417   -0.177428    11.00000    0.09395    0.13965 =
         0.09237    0.05989    0.01493    0.05413
AFIX 137
H85A  2    0.089200    0.955239   -0.141181    11.00000   -1.50000
H85B  2    0.076402    0.913580   -0.184269    11.00000   -1.50000
H85C  2    0.089332    0.978441   -0.200630    11.00000   -1.50000
AFIX   0
C86   1    0.129862    0.943176   -0.183602    11.00000    0.12281    0.10856 =
         0.10341    0.04349   -0.02120   -0.01716
AFIX 137
H86A  2    0.131938    0.957476   -0.147546    11.00000   -1.50000
H86B  2    0.127881    0.981489   -0.206019    11.00000   -1.50000
H86C  2    0.142757    0.918560   -0.195001    11.00000   -1.50000
AFIX   0
C87   1    0.107634    0.874671   -0.242896    11.00000    0.14894    0.12251 =
         0.04172    0.02877   -0.01216    0.02664
AFIX 137
H87A  2    0.104374    0.911259   -0.266279    11.00000   -1.50000
H87B  2    0.095724    0.842626   -0.244583    11.00000   -1.50000
H87C  2    0.121370    0.853875   -0.253532    11.00000   -1.50000
AFIX   0
C88   1    0.088156    0.776810   -0.020562    11.00000    0.04754    0.09332 =
         0.02858    0.00152   -0.00109    0.02318
AFIX  23
H88A  2    0.082984    0.730951   -0.019438    11.00000   -1.20000
H88B  2    0.098262    0.782719    0.009214    11.00000   -1.20000
AFIX   0
C89   1    0.066078    0.848273    0.037870    11.00000    0.03302    0.07024 =
         0.03247   -0.00044   -0.00377    0.00656
C90   1    0.068639    0.820063   -0.011318    11.00000    0.03822    0.08157 =
         0.03196   -0.00105   -0.00604    0.01375
C91   1    0.052263    0.830475   -0.047887    11.00000    0.04647    0.08625 =
         0.03181   -0.00882   -0.00848    0.01801
AFIX  43
H91   2    0.053397    0.809585   -0.080778    11.00000   -1.20000
AFIX   0
C92   1    0.034310    0.870176   -0.038295    11.00000    0.03437    0.07762 =
         0.04503   -0.00278   -0.01067    0.00738
C93   1    0.032489    0.898366    0.010608    11.00000    0.03082    0.07634 =
         0.04028   -0.00745   -0.00441    0.00841
AFIX  43
H93   2    0.020294    0.925727    0.017793    11.00000   -1.20000
AFIX   0
C94   1    0.048077    0.887703    0.049666    11.00000    0.03124    0.06698 =
         0.03739   -0.00246   -0.00154    0.00388
C95   1    0.017028    0.880281   -0.081067    11.00000    0.04372    0.09950 =
         0.04758   -0.00943   -0.02182    0.01538
C96   1    0.005447    0.814288   -0.091408    11.00000    0.07568    0.10229 =
         0.09110   -0.02362   -0.04756    0.01890
AFIX 137
H96A  2   -0.001736    0.799351   -0.059488    11.00000   -1.50000
H96B  2    0.016273    0.781757   -0.102410    11.00000   -1.50000
H96C  2   -0.005534    0.819937   -0.118878    11.00000   -1.50000
AFIX   0
C97   1   -0.000191    0.930764   -0.065806    11.00000    0.04118    0.10271 =
         0.05920   -0.00746   -0.01401    0.01425
AFIX 137
H97A  2   -0.007926    0.915848   -0.034618    11.00000   -1.50000
H97B  2   -0.010672    0.936173   -0.094388    11.00000   -1.50000
H97C  2    0.006963    0.972700   -0.058609    11.00000   -1.50000
AFIX   0
C98   1    0.028416    0.904526   -0.131216    11.00000    0.06388    0.14657 =
         0.04877   -0.00367   -0.02558    0.03964
AFIX 137
H98A  2    0.017349    0.913602   -0.157898    11.00000   -1.50000
H98B  2    0.038472    0.870757   -0.143855    11.00000   -1.50000
H98C  2    0.036638    0.944572   -0.123651    11.00000   -1.50000
AFIX   0
C99   1    0.045701    0.919306    0.103022    11.00000    0.03042    0.07890 =
         0.03655   -0.00910   -0.00141    0.00418
AFIX  23
H99A  2    0.045201    0.884646    0.129879    11.00000   -1.20000
H99B  2    0.031683    0.943541    0.104360    11.00000   -1.20000
AFIX   0
C100  1    0.083370    0.944364    0.141450    11.00000    0.04121    0.06447 =
         0.02736   -0.00347    0.00089    0.00419
C101  1    0.064454    0.966151    0.115447    11.00000    0.03447    0.07033 =
         0.03304   -0.00716    0.00252   -0.00055
C102  1    0.063343    1.030048    0.099567    11.00000    0.03850    0.08628 =
         0.03168   -0.01449   -0.00356    0.00264
AFIX  43
H102  2    0.050363    1.044672    0.082813    11.00000   -1.20000
AFIX   0
C103  1    0.080499    1.075001    0.106887    11.00000    0.04261    0.07528 =
         0.03159   -0.00696   -0.00115    0.00013
C104  1    0.099904    1.048610    0.128166    11.00000    0.03854    0.08447 =
         0.02804   -0.01055   -0.00168   -0.00487
AFIX  43
H104  2    0.112306    1.076330    0.131539    11.00000   -1.20000
AFIX   0
C105  1    0.101696    0.985229    0.144107    11.00000    0.04173    0.06985 =
         0.02377   -0.00409   -0.00148    0.00032
SAME C106 C109 < C107
SAME C106 C10A > C10C
C106  1    0.078074    1.147347    0.093685    11.00000    0.04823    0.08039 =
         0.04714   -0.00854   -0.00530   -0.00237
PART   1
C107  1    0.062229    1.175129    0.134867    21.00000    0.07497    0.06339 =
         0.08766   -0.01722   -0.00019    0.01939
AFIX  33
H10G  2    0.059920    1.221860    0.128436    21.00000   -1.50000
H10H  2    0.068521    1.169065    0.169624    21.00000   -1.50000
H10I  2    0.048188    1.152095    0.132680    21.00000   -1.50000
AFIX   0
C108  1    0.069177    1.156410    0.039235    21.00000    0.10761    0.08698 =
         0.06353    0.00934   -0.03528   -0.00521
AFIX  33
H10J  2    0.067742    1.203205    0.031749    21.00000   -1.50000
H10K  2    0.054794    1.135442    0.036509    21.00000   -1.50000
H10L  2    0.079228    1.136455    0.014158    21.00000   -1.50000
AFIX   0
C109  1    0.100172    1.183922    0.098873    21.00000    0.06985    0.07395 =
         0.08171    0.01365   -0.02017   -0.01032
AFIX  33
H10M  2    0.098092    1.230142    0.090090    21.00000   -1.50000
H10N  2    0.110882    1.164513    0.075100    21.00000   -1.50000
H10O  2    0.105523    1.180255    0.134711    21.00000   -1.50000
AFIX   0
PART   2
C10A  1    0.082425    1.190282    0.141560   -21.00000    0.12582    0.05879 =
         0.07316   -0.01287   -0.03199   -0.00113
AFIX  33
H10P  2    0.080743    1.236426    0.132073   -21.00000   -1.50000
H10Q  2    0.097358    1.182618    0.154155   -21.00000   -1.50000
H10R  2    0.071952    1.179217    0.169023   -21.00000   -1.50000
AFIX   0
C10B  1    0.054967    1.171565    0.074586   -21.00000    0.06146    0.07851 =
         0.07269    0.01056   -0.00572    0.00438
AFIX  33
H10S  2    0.055569    1.218609    0.067462   -21.00000   -1.50000
H10T  2    0.044053    1.163028    0.101645   -21.00000   -1.50000
H10U  2    0.050889    1.148142    0.042757   -21.00000   -1.50000
AFIX   0
C10C  1    0.093413    1.166218    0.047323   -21.00000    0.08142    0.11966 =
         0.09341    0.02861    0.02965   -0.00309
AFIX  33
H10V  2    0.091603    1.212739    0.039237   -21.00000   -1.50000
H10W  2    0.089563    1.140030    0.016722   -21.00000   -1.50000
H10X  2    0.108675    1.157697    0.056991   -21.00000   -1.50000
AFIX   0
PART   0
C110  1    0.123174    0.957804    0.165085    11.00000    0.03746    0.08435 =
         0.03166    0.00049   -0.00630   -0.00031
AFIX  23
H11C  2    0.124045    0.965657    0.203031    11.00000   -1.20000
H11D  2    0.123637    0.909987    0.159166    11.00000   -1.20000
AFIX   0
C111  1    0.148350    0.970646    0.087773    11.00000    0.03137    0.06830 =
         0.04455   -0.00236   -0.00438    0.00250
C112  1    0.142489    0.989641    0.138580    11.00000    0.03342    0.07323 =
         0.03611   -0.00095   -0.00692   -0.00004
C113  1    0.154034    1.039020    0.162017    11.00000    0.04156    0.07186 =
         0.04537   -0.00819   -0.00734   -0.00059
AFIX  43
H113  2    0.150445    1.050494    0.196781    11.00000   -1.20000
AFIX   0
C114  1    0.170732    1.073083    0.137368    11.00000    0.03876    0.07113 =
         0.05611   -0.00713   -0.01091   -0.00766
C115  1    0.175570    1.055064    0.086154    11.00000    0.04112    0.06682 =
         0.05446    0.00349   -0.00494    0.00524
AFIX  43
H115  2    0.186728    1.077884    0.067946    11.00000   -1.20000
AFIX   0
C116  1    0.164394    1.004288    0.061063    11.00000    0.04114    0.06463 =
         0.04806    0.00251   -0.00133    0.00932
C117  1    0.182992    1.127461    0.166446    11.00000    0.05585    0.08971 =
         0.08425   -0.01497   -0.00966   -0.01569
C118  1    0.193166    1.098804    0.215600    11.00000    0.12206    0.16064 =
         0.08844    0.00744   -0.05518   -0.06213
AFIX 137
H11E  2    0.201754    1.059954    0.206590    11.00000   -1.50000
H11F  2    0.181546    1.086602    0.239980    11.00000   -1.50000
H11G  2    0.202739    1.131431    0.231830    11.00000   -1.50000
AFIX   0
C119  1    0.201025    1.158246    0.132971    11.00000    0.07462    0.12184 =
         0.11715   -0.02613    0.00876   -0.04498
AFIX 137
H11H  2    0.194570    1.175853    0.100980    11.00000   -1.50000
H11I  2    0.211923    1.124900    0.124122    11.00000   -1.50000
H11J  2    0.208101    1.193650    0.152425    11.00000   -1.50000
AFIX   0
C120  1    0.167162    1.180948    0.183240    11.00000    0.08847    0.10632 =
         0.16695   -0.05480    0.01538   -0.03042
AFIX 137
H12A  2    0.175214    1.215211    0.201827    11.00000   -1.50000
H12B  2    0.156011    1.162272    0.206228    11.00000   -1.50000
H12C  2    0.160073    1.199782    0.152471    11.00000   -1.50000
AFIX   0
C121  1    0.170722    0.988567    0.004841    11.00000    0.05260    0.07128 =
         0.04085    0.00619   -0.00398   -0.00025
AFIX  23
H12D  2    0.158005    0.968686   -0.013096    11.00000   -1.20000
H12E  2    0.174386    1.029746   -0.013426    11.00000   -1.20000
AFIX   0
C122  1    0.186987    0.875612    0.002351    11.00000    0.04078    0.07973 =
         0.03242    0.00036    0.00506    0.01027
C123  1    0.189940    0.942530    0.001421    11.00000    0.04353    0.08198 =
         0.03025    0.00725   -0.00029    0.00951
C124  1    0.210985    0.967328   -0.003154    11.00000    0.05283    0.07676 =
         0.03356    0.00736   -0.00081   -0.00926
AFIX  43
H124  2    0.212933    1.013349   -0.005163    11.00000   -1.20000
AFIX   0
C125  1    0.229537    0.926667   -0.004920    11.00000    0.04246    0.08846 =
         0.03230    0.00337   -0.00231   -0.00073
C126  1    0.225928    0.860817   -0.001957    11.00000    0.04740    0.09028 =
         0.03122    0.00128   -0.00009    0.01367
AFIX  43
H126  2    0.238293    0.832640   -0.002153    11.00000   -1.20000
AFIX   0
C127  1    0.204988    0.832108    0.001373    11.00000    0.04179    0.09244 =
         0.02676   -0.00043    0.00223    0.01005
C128  1    0.252281    0.956298   -0.012001    11.00000    0.04487    0.12482 =
         0.07010    0.01314   -0.00443   -0.00574
C129  1    0.256440    1.008518    0.030628    11.00000    0.05528    0.11554 =
         0.21089   -0.03088   -0.01736    0.00724
AFIX 137
H12F  2    0.270849    1.028460    0.025270    11.00000   -1.50000
H12G  2    0.255992    0.987749    0.064964    11.00000   -1.50000
H12H  2    0.245105    1.042344    0.028588    11.00000   -1.50000
AFIX   0
C130  1    0.270506    0.906699   -0.008044    11.00000    0.04293    0.13057 =
         0.10461   -0.00231    0.00498   -0.00048
AFIX 137
H13A  2    0.268270    0.872371   -0.034116    11.00000   -1.50000
H13B  2    0.270498    0.887215    0.026783    11.00000   -1.50000
H13C  2    0.284583    0.928307   -0.014230    11.00000   -1.50000
AFIX   0
C131  1    0.253494    0.987425   -0.066166    11.00000    0.07139    0.30512 =
         0.14018    0.12882    0.00261   -0.04558
AFIX 137
H13D  2    0.268858    0.992375   -0.076351    11.00000   -1.50000
H13E  2    0.246446    1.030466   -0.065424    11.00000   -1.50000
H13F  2    0.245952    0.959333   -0.091350    11.00000   -1.50000
AFIX   0
C132  1    0.202177    0.759900    0.000940    11.00000    0.04066    0.07781 =
         0.03629    0.00202    0.00084    0.01113
AFIX  23
H13G  2    0.190171    0.747745    0.024887    11.00000   -1.20000
H13H  2    0.215782    0.738953    0.013659    11.00000   -1.20000
AFIX   0
SAME N2 > C136
SAME N3 > C138
SAME N4 > C140
SAME N5 > C142
N1    3    0.166693    0.816248    0.137580    11.00000    0.07029    0.09968 =
         0.06637    0.00201   -0.01815    0.00142
C133  1    0.181052    0.852969    0.137156    11.00000    0.06563    0.09853 =
         0.06061   -0.00031   -0.01371    0.01076
C134  1    0.198973    0.900450    0.136974    11.00000    0.05813    0.10928 =
         0.06740    0.00588   -0.00906    0.00131
AFIX 137
H13I  2    0.208737    0.891395    0.107635    11.00000   -1.50000
H13J  2    0.207209    0.897063    0.169609    11.00000   -1.50000
H13K  2    0.192975    0.944693    0.133556    11.00000   -1.50000
AFIX   0
LI2   6    0.124457    0.493920    0.322242    11.00000    0.07754    0.13193 =
         0.05206    0.00855   -0.00666   -0.00971
N2    3    0.104707    0.427889    0.353754    11.00000    0.08145    0.14019 =
         0.11114    0.02528    0.00131   -0.01210
C135  1    0.090674    0.407318    0.377869    11.00000    0.08660    0.15582 =
         0.09789    0.04033   -0.00462   -0.00760
C136  1    0.072172    0.383454    0.407270    11.00000    0.11263    0.30866 =
         0.13032    0.12090    0.02721    0.01762
AFIX 137
H13L  2    0.062664    0.357516    0.384492    11.00000   -1.50000
H13M  2    0.063914    0.420582    0.421233    11.00000   -1.50000
H13N  2    0.077395    0.356085    0.436016    11.00000   -1.50000
AFIX   0
N3    3    0.125412    0.500056    0.244162    11.00000    0.10290    0.14360 =
         0.04720   -0.00779   -0.01063   -0.02072
C137  1    0.124694    0.514252    0.201264    11.00000    0.06941    0.13194 =
         0.04786   -0.00851   -0.00149   -0.01836
C138  1    0.123145    0.532587    0.147749    11.00000    0.06882    0.16443 =
         0.03853   -0.00871   -0.00466   -0.01942
AFIX 137
H13O  2    0.112369    0.567767    0.143897    11.00000   -1.50000
H13P  2    0.118546    0.494724    0.127075    11.00000   -1.50000
H13Q  2    0.137456    0.547844    0.135575    11.00000   -1.50000
AFIX   0
N4    3    0.105429    0.573405    0.342198    11.00000    0.08300    0.14030 =
         0.06303    0.02062    0.00996   -0.00064
C139  1    0.093034    0.615695    0.339052    11.00000    0.08787    0.13127 =
         0.06736    0.03298    0.01599   -0.00232
C140  1    0.077631    0.668386    0.332944    11.00000    0.11408    0.14115 =
         0.11563    0.06298    0.02258    0.01800
AFIX 137
H14A  2    0.073369    0.671956    0.296287    11.00000   -1.50000
H14B  2    0.084405    0.709438    0.344273    11.00000   -1.50000
H14C  2    0.064627    0.659651    0.354113    11.00000   -1.50000
AFIX   0
N5    3    0.155289    0.484167    0.350200    11.00000    0.07553    0.10355 =
         0.04785    0.00890   -0.00219   -0.01094
C141  1    0.170278    0.473389    0.375886    11.00000    0.06190    0.08926 =
         0.04514    0.00218    0.00187   -0.02213
C142  1    0.188470    0.459101    0.409542    11.00000    0.05729    0.09961 =
         0.05220    0.00125   -0.00465   -0.01996
AFIX 137
H14D  2    0.184847    0.421622    0.431670    11.00000   -1.50000
H14E  2    0.191597    0.497238    0.431410    11.00000   -1.50000
H14F  2    0.201371    0.448700    0.388495    11.00000   -1.50000
AFIX   0
SAME 0.02 N7 > C146
SAME 0.02 N8 > C148
SAME 0.02 N9 > C150
SAME 0.02 N10 > C152
SAME 0.02 N11 > C154
SAME 0.02 N12 > C156
SAME 0.02 N13 > C158
SAME 0.02 N14 > C160
N6    3    0.044261    0.971132    0.245535    11.00000    0.16082    0.22843 =
         0.07741   -0.00251   -0.01060    0.02696
C143  1    0.030646    1.005384    0.225058    11.00000    0.11883    0.51492 =
         0.05107    0.01922    0.01885    0.14757
C144  1    0.024945    1.068640    0.210504    11.00000    0.29060    0.66447 =
         0.14097    0.15597    0.11062    0.34260
AFIX 137
H14G  2    0.024376    1.096589    0.241438    11.00000   -1.50000
H14H  2    0.010556    1.068123    0.193591    11.00000   -1.50000
H14I  2    0.035886    1.085781    0.186228    11.00000   -1.50000
AFIX   0
N7    3    0.015170    0.636833    0.351042    11.00000    0.15568    0.29074 =
         0.15654    0.04501   -0.01547   -0.01280
C145  1    0.006341    0.595533    0.374046    11.00000    0.09199    0.25451 =
         0.10801   -0.00892   -0.01804   -0.01517
C146  1   -0.003650    0.546085    0.403403    11.00000    0.12874    0.31855 =
         0.16139    0.00728   -0.01457   -0.07865
AFIX 137
H14J  2    0.004103    0.504718    0.397859    11.00000   -1.50000
H14K  2   -0.018948    0.541320    0.392495    11.00000   -1.50000
H14L  2   -0.003089    0.557656    0.440373    11.00000   -1.50000
AFIX   0
N8    3    0.188600    0.623040    0.435346    11.00000    0.19778    0.18152 =
         0.13375    0.01435   -0.05062   -0.03909
C147  1    0.202910    0.651913    0.455566    11.00000    0.16041    0.16071 =
         0.11299    0.00597   -0.03848   -0.01582
C148  1    0.220543    0.684809    0.481036    11.00000    0.18837    0.21628 =
         0.24309   -0.00803   -0.09847   -0.02515
AFIX 137
H14M  2    0.223002    0.665139    0.515312    11.00000   -1.50000
H14N  2    0.216873    0.731163    0.485208    11.00000   -1.50000
H14O  2    0.233856    0.680700    0.460067    11.00000   -1.50000
AFIX   0
N9    3    0.189879    1.008029   -0.143913    11.00000    0.27005    0.15003 =
         0.19765    0.04500   -0.08831   -0.01215
C149  1    0.189675    0.951390   -0.138238    11.00000    0.21520    0.13649 =
         0.09853    0.01494   -0.05505    0.00381
C150  1    0.189482    0.883981   -0.132119    11.00000    0.23952    0.12648 =
         0.05616    0.00610   -0.03007    0.04877
AFIX 137
H15A  2    0.204177    0.868889   -0.122577    11.00000   -1.50000
H15B  2    0.185005    0.863323   -0.164846    11.00000   -1.50000
H15C  2    0.179128    0.872119   -0.104611    11.00000   -1.50000
AFIX   0
N10   3    0.208802    0.840612    0.257411    11.00000    0.15136    0.63236 =
         0.12411    0.03559    0.00561    0.07296
C151  1    0.190189    0.849727    0.266948    11.00000    0.12024    0.39133 =
         0.08614    0.01474    0.01397   -0.02934
C152  1    0.168613    0.868378    0.274819    11.00000    0.11305    0.34201 =
         0.10675   -0.03346    0.04189   -0.07104
AFIX 137
H15D  2    0.168223    0.912703    0.289279    11.00000   -1.50000
H15E  2    0.161632    0.837993    0.299161    11.00000   -1.50000
H15F  2    0.160740    0.867613    0.241578    11.00000   -1.50000
AFIX   0
N11   3    0.082488    1.039804   -0.070818    11.00000    0.41575    0.25506 =
         0.17118    0.04694   -0.10473    0.07356
C153  1    0.095548    1.014943   -0.041175    11.00000    0.44574    0.12251 =
         0.06332   -0.01115   -0.06211    0.07997
C154  1    0.099972    0.972754   -0.002617    11.00000    0.11449    0.10213 =
         0.04631   -0.00292    0.01084    0.00329
AFIX 137
H15G  2    0.086240    0.957578    0.012916    11.00000   -1.50000
H15H  2    0.108858    0.994587    0.023984    11.00000   -1.50000
H15I  2    0.108050    0.935271   -0.016580    11.00000   -1.50000
AFIX   0
N12   3    0.107613    0.361579    0.142342    10.50000    0.22307    0.15029 =
         0.14360   -0.03490   -0.05879   -0.03221
C155  1    0.107207    0.340705    0.185286    10.50000    0.15635    0.10469 =
         0.13863   -0.04487   -0.07657    0.03380
C156  1    0.105522    0.318702    0.236628    10.50000    0.22872    0.08778 =
         0.14530   -0.01918   -0.11778    0.03877
N13   3    0.228219    0.849865    0.465685    10.50000    0.10723    0.13430 =
         0.34531   -0.05988   -0.05269   -0.04961
C157  1    0.231940    0.846846    0.420384    10.50000    0.20958    0.14704 =
         0.34551   -0.08793   -0.06005   -0.11291
C158  1    0.230993    0.861971    0.367418    10.50000    0.18635    0.18116 =
         0.31875   -0.15887   -0.05713   -0.01918
AFIX 137
H15M  2    0.224362    0.905232    0.362836    10.50000   -1.50000
H15N  2    0.222124    0.829136    0.349303    10.50000   -1.50000
H15O  2    0.245830    0.862151    0.352971    10.50000   -1.50000
AFIX   0
N14   3    0.025837    0.612032   -0.025449    11.00000    0.18098    0.33979 =
         0.19112   -0.10169   -0.00008    0.03969
C159  1    0.023822    0.657845    0.002160    11.00000    0.10307    0.29699 =
         0.10017   -0.04536   -0.00044    0.00396
C160  1    0.022143    0.712256    0.035046    11.00000    0.10077    0.20410 =
         0.07727    0.01314   -0.01047   -0.02012
AFIX 137
H16A  2    0.010472    0.704816    0.060480    11.00000   -1.50000
H16B  2    0.018715    0.751189    0.014352    11.00000   -1.50000
H16C  2    0.036067    0.718814    0.053305    11.00000   -1.50000
 
HKLF 4
 
REM  cr90 in C2/c
REM R1 =  0.1179 for  17140 Fo > 4sig(Fo)  and  0.1696 for all  28282 data
REM   1883 parameters refined using    810 restraints
 
END  
     
WGHT      0.1549    157.8796 
REM Highest difference peak  1.184,  deepest hole -0.393,  1-sigma level  0.092
Q1    1   0.0514  0.2667  0.2880  11.00000  0.05    1.18
Q2    1   0.1175  1.0425 -0.0712  11.00000  0.05    1.01
Q3    1   0.1382  0.6316  0.0090  11.00000  0.05    0.98
Q4    1   0.0513  0.9236  0.4246  11.00000  0.05    0.93
Q5    1   0.1427  0.7379  0.0089  11.00000  0.05    0.81
Q6    1   0.0163  1.2040  0.2416  11.00000  0.05    0.79
Q7    1   0.0822  0.2938  0.2883  11.00000  0.05    0.70
Q8    1   0.0851  0.8573  0.1393  11.00000  0.05    0.70
Q9    1   0.0863  0.7502  0.1404  11.00000  0.05    0.68
Q10   1   0.1109  1.0054 -0.0402  11.00000  0.05    0.63
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2.9.67(MeCN)
_database_code_depnum_ccdc_archive 'CCDC 950038'
_audit_update_record             
;
2014-10-07 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C134 H163 Li N O14 V2 1-, C8 H12 Li N4 1+, 9.67(C2 H3 N)'
_chemical_formula_sum            'C161.34 H204.02 Li2 N14.67 O14 V2'
_chemical_formula_weight         2688.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   61.03(4)
_cell_length_b                   20.308(18)
_cell_length_c                   25.59(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.11(2)
_cell_angle_gamma                90
_cell_volume                     31716(43)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1618
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      26.2

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             11510
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.180
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            132839
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_av_R_equivalents  0.2249
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.537
_diffrn_reflns_theta_max         22.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.721
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.721
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.721
_reflns_number_total             20718
_reflns_number_gt                14644
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b13a (Rigaku, 20112)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b13a (Rigaku, 20112)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b13a (Rigaku, 20112)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+399.4820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20718
_refine_ls_number_parameters     1997
_refine_ls_number_restraints     1350
_refine_ls_R_factor_all          0.2181
_refine_ls_R_factor_gt           0.1724
_refine_ls_wR_factor_ref         0.3445
_refine_ls_wR_factor_gt          0.3211
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.14087(3) 0.81678(9) 0.49224(6) 0.0354(5) Uani 1 1 d . . . . .
V2 V 0.08501(3) 0.69965(10) 0.36163(6) 0.0424(5) Uani 1 1 d . . . . .
O13 O 0.13871(10) 0.7614(3) 0.4475(2) 0.0400(17) Uani 1 1 d . . . . .
O14 O 0.10963(11) 0.7274(4) 0.3651(2) 0.0468(19) Uani 1 1 d . . . . .
O1 O 0.16549(11) 0.8692(3) 0.4836(3) 0.0437(18) Uani 1 1 d . . . . .
O2 O 0.12382(10) 0.8798(3) 0.4630(2) 0.0387(17) Uani 1 1 d . . . . .
O3 O 0.06362(11) 0.7614(4) 0.3803(3) 0.0466(19) Uani 1 1 d . . . . .
O4 O 0.08115(11) 0.7270(4) 0.2905(3) 0.0479(19) Uani 1 1 d . . . . .
O5 O 0.11702(12) 0.7702(4) 0.2568(3) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.1278 0.7833 0.2743 0.085 Uiso 1 1 calc R U . . .
O6 O 0.14740(12) 0.8220(4) 0.3212(3) 0.0459(19) Uani 1 1 d D . . . .
H6 H 0.1422(18) 0.860(3) 0.316(5) 0.069 Uiso 1 1 d D U . . .
C1 C 0.16730(16) 0.9246(6) 0.4531(4) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.17781(17) 0.9175(5) 0.4047(4) 0.043(3) Uani 1 1 d . . . . .
C3 C 0.1811(2) 0.9749(7) 0.3762(5) 0.064(4) Uani 1 1 d . . . . .
H3 H 0.1880 0.9715 0.3431 0.077 Uiso 1 1 calc R U . . .
C4 C 0.1748(2) 1.0372(7) 0.3935(5) 0.073(4) Uani 1 1 d . . . . .
C5 C 0.1629(2) 1.0404(6) 0.4389(5) 0.060(3) Uani 1 1 d . . . . .
H5A H 0.1575 1.0818 0.4505 0.071 Uiso 1 1 calc R U . . .
C6 C 0.15854(18) 0.9844(6) 0.4684(4) 0.047(3) Uani 1 1 d . . . . .
C7 C 0.1797(2) 1.0976(7) 0.3621(5) 0.097(4) Uani 1 1 d D U . . .
C8 C 0.1742(5) 1.1622(9) 0.3891(9) 0.097(7) Uani 0.590(15) 1 d D U P A 1
H8A H 0.1779 1.1990 0.3660 0.145 Uiso 0.590(15) 1 calc R U P A 1
H8B H 0.1586 1.1634 0.3971 0.145 Uiso 0.590(15) 1 calc R U P A 1
H8C H 0.1827 1.1658 0.4216 0.145 Uiso 0.590(15) 1 calc R U P A 1
C9 C 0.2056(3) 1.1026(11) 0.3575(9) 0.090(6) Uani 0.590(15) 1 d D U P A 1
H9A H 0.2095 1.1418 0.3370 0.134 Uiso 0.590(15) 1 calc R U P A 1
H9B H 0.2120 1.1060 0.3925 0.134 Uiso 0.590(15) 1 calc R U P A 1
H9C H 0.2113 1.0632 0.3400 0.134 Uiso 0.590(15) 1 calc R U P A 1
C10 C 0.1720(4) 1.0952(12) 0.3061(7) 0.084(6) Uani 0.590(15) 1 d D U P A 1
H10A H 0.1759 1.1364 0.2885 0.126 Uiso 0.590(15) 1 calc R U P A 1
H10B H 0.1791 1.0582 0.2882 0.126 Uiso 0.590(15) 1 calc R U P A 1
H10C H 0.1561 1.0893 0.3053 0.126 Uiso 0.590(15) 1 calc R U P A 1
C8X C 0.1568(3) 1.1298(14) 0.3518(12) 0.083(7) Uani 0.410(15) 1 d D U P A 2
H8D H 0.1586 1.1701 0.3312 0.124 Uiso 0.410(15) 1 calc R U P A 2
H8E H 0.1475 1.0988 0.3326 0.124 Uiso 0.410(15) 1 calc R U P A 2
H8F H 0.1499 1.1406 0.3853 0.124 Uiso 0.410(15) 1 calc R U P A 2
C9X C 0.1932(5) 1.1513(15) 0.3886(12) 0.100(8) Uani 0.410(15) 1 d D U P A 2
H9D H 0.1954 1.1880 0.3643 0.150 Uiso 0.410(15) 1 calc R U P A 2
H9E H 0.1855 1.1670 0.4197 0.150 Uiso 0.410(15) 1 calc R U P A 2
H9F H 0.2075 1.1334 0.3989 0.150 Uiso 0.410(15) 1 calc R U P A 2
C10X C 0.1865(6) 1.0858(18) 0.3050(8) 0.092(8) Uani 0.410(15) 1 d D U P A 2
H10D H 0.1893 1.1281 0.2880 0.139 Uiso 0.410(15) 1 calc R U P A 2
H10E H 0.1998 1.0587 0.3041 0.139 Uiso 0.410(15) 1 calc R U P A 2
H10F H 0.1746 1.0629 0.2866 0.139 Uiso 0.410(15) 1 calc R U P A 2
C11 C 0.14356(17) 0.9879(5) 0.5152(4) 0.045(3) Uani 1 1 d . . . . .
H11A H 0.1466 0.9502 0.5387 0.054 Uiso 1 1 calc R U . . .
H11B H 0.1465 1.0289 0.5348 0.054 Uiso 1 1 calc R U . . .
C12 C 0.11113(17) 0.9338(6) 0.4736(4) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.11996(18) 0.9864(6) 0.4993(4) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.1064(2) 1.0404(7) 0.5075(4) 0.062(4) Uani 1 1 d . . . . .
H14 H 0.1125 1.0785 0.5234 0.075 Uiso 1 1 calc R U . . .
C15 C 0.0845(3) 1.0415(6) 0.4936(5) 0.071(4) Uani 1 1 d . . . . .
C16 C 0.0762(2) 0.9866(6) 0.4683(5) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.0612 0.9857 0.4587 0.072 Uiso 1 1 calc R U . . .
C17 C 0.08949(19) 0.9321(6) 0.4565(4) 0.054(3) Uani 1 1 d . . . . .
C18 C 0.0690(3) 1.0994(7) 0.5041(7) 0.089(5) Uani 1 1 d . . . . .
C19 C 0.0816(2) 1.1602(7) 0.5230(7) 0.098(5) Uani 1 1 d . . . . .
H19A H 0.0714 1.1971 0.5271 0.147 Uiso 1 1 calc R U . . .
H19B H 0.0928 1.1718 0.4972 0.147 Uiso 1 1 calc R U . . .
H19C H 0.0886 1.1505 0.5566 0.147 Uiso 1 1 calc R U . . .
C20 C 0.0528(2) 1.0779(7) 0.5468(7) 0.106(6) Uani 1 1 d . . . . .
H20A H 0.0431 1.1148 0.5555 0.159 Uiso 1 1 calc R U . . .
H20B H 0.0610 1.0644 0.5781 0.159 Uiso 1 1 calc R U . . .
H20C H 0.0440 1.0409 0.5341 0.159 Uiso 1 1 calc R U . . .
C21 C 0.0571(3) 1.1203(10) 0.4553(8) 0.147(8) Uani 1 1 d . . . . .
H21A H 0.0471 1.0851 0.4442 0.221 Uiso 1 1 calc R U . . .
H21B H 0.0677 1.1290 0.4275 0.221 Uiso 1 1 calc R U . . .
H21C H 0.0486 1.1603 0.4624 0.221 Uiso 1 1 calc R U . . .
C22 C 0.08073(18) 0.8705(6) 0.4298(5) 0.057(3) Uani 1 1 d . . . . .
H22A H 0.0934 0.8411 0.4232 0.069 Uiso 1 1 calc R U . . .
H22B H 0.0711 0.8477 0.4551 0.069 Uiso 1 1 calc R U . . .
C23 C 0.05984(17) 0.8209(6) 0.3577(4) 0.049(3) Uani 1 1 d . . . . .
C24 C 0.06810(18) 0.8769(6) 0.3789(5) 0.055(3) Uani 1 1 d . . . . .
C25 C 0.06454(19) 0.9353(7) 0.3525(5) 0.065(4) Uani 1 1 d . . . . .
H25 H 0.0709 0.9742 0.3665 0.078 Uiso 1 1 calc R U . . .
C26 C 0.0522(2) 0.9414(7) 0.3064(5) 0.068(4) Uani 1 1 d . . . . .
C27 C 0.0428(2) 0.8828(7) 0.2885(5) 0.069(4) Uani 1 1 d . . . . .
H27 H 0.0336 0.8842 0.2585 0.083 Uiso 1 1 calc R U . . .
C28 C 0.04623(17) 0.8236(7) 0.3127(5) 0.056(3) Uani 1 1 d . . . . .
C29 C 0.04870(19) 1.0061(7) 0.2796(5) 0.078(4) Uani 1 1 d D U . . .
C30 C 0.0600(4) 1.0642(10) 0.3077(9) 0.079(7) Uani 0.571(19) 1 d D U P B 1
H30A H 0.0571 1.1050 0.2884 0.119 Uiso 0.571(19) 1 calc R U P B 1
H30B H 0.0542 1.0682 0.3432 0.119 Uiso 0.571(19) 1 calc R U P B 1
H30C H 0.0758 1.0564 0.3092 0.119 Uiso 0.571(19) 1 calc R U P B 1
C31 C 0.0590(4) 1.0014(12) 0.2261(8) 0.083(7) Uani 0.571(19) 1 d D U P B 1
H31A H 0.0569 1.0432 0.2075 0.124 Uiso 0.571(19) 1 calc R U P B 1
H31B H 0.0747 0.9922 0.2297 0.124 Uiso 0.571(19) 1 calc R U P B 1
H31C H 0.0520 0.9659 0.2063 0.124 Uiso 0.571(19) 1 calc R U P B 1
C32 C 0.0243(3) 1.0192(15) 0.2745(12) 0.090(8) Uani 0.571(19) 1 d D U P B 1
H32A H 0.0220 1.0616 0.2570 0.135 Uiso 0.571(19) 1 calc R U P B 1
H32B H 0.0175 0.9841 0.2539 0.135 Uiso 0.571(19) 1 calc R U P B 1
H32C H 0.0177 1.0206 0.3093 0.135 Uiso 0.571(19) 1 calc R U P B 1
C30X C 0.0695(4) 1.0472(18) 0.2730(16) 0.104(10) Uani 0.429(19) 1 d D U P B 2
H30D H 0.0658 1.0886 0.2553 0.156 Uiso 0.429(19) 1 calc R U P B 2
H30E H 0.0757 1.0569 0.3075 0.156 Uiso 0.429(19) 1 calc R U P B 2
H30F H 0.0801 1.0227 0.2521 0.156 Uiso 0.429(19) 1 calc R U P B 2
C31X C 0.0409(6) 0.9962(16) 0.2217(9) 0.083(8) Uani 0.429(19) 1 d D U P B 2
H31D H 0.0387 1.0392 0.2052 0.125 Uiso 0.429(19) 1 calc R U P B 2
H31E H 0.0520 0.9713 0.2023 0.125 Uiso 0.429(19) 1 calc R U P B 2
H31F H 0.0270 0.9717 0.2214 0.125 Uiso 0.429(19) 1 calc R U P B 2
C32X C 0.0300(5) 1.0444(16) 0.3038(12) 0.076(8) Uani 0.429(19) 1 d D U P B 2
H32D H 0.0282 1.0863 0.2853 0.114 Uiso 0.429(19) 1 calc R U P B 2
H32E H 0.0164 1.0187 0.3010 0.114 Uiso 0.429(19) 1 calc R U P B 2
H32F H 0.0332 1.0529 0.3407 0.114 Uiso 0.429(19) 1 calc R U P B 2
C33 C 0.0994(2) 0.6481(6) 0.2118(4) 0.067(4) Uani 1 1 d . . . . .
H33A H 0.1000 0.6039 0.1955 0.080 Uiso 1 1 calc R U . . .
H33B H 0.1038 0.6429 0.2488 0.080 Uiso 1 1 calc R U . . .
C34 C 0.0675(2) 0.7072(6) 0.2501(4) 0.053(3) Uani 1 1 d . . . . .
C35 C 0.0761(2) 0.6703(5) 0.2107(5) 0.058(3) Uani 1 1 d . . . . .
C36 C 0.0625(3) 0.6563(6) 0.1654(4) 0.068(4) Uani 1 1 d . . . . .
H36 H 0.0682 0.6325 0.1365 0.082 Uiso 1 1 calc R U . . .
C37 C 0.0410(2) 0.6787(7) 0.1654(6) 0.074(4) Uani 1 1 d . . . . .
C38 C 0.0329(2) 0.7122(8) 0.2068(5) 0.080(4) Uani 1 1 d . . . . .
H38 H 0.0181 0.7266 0.2060 0.096 Uiso 1 1 calc R U . . .
C39 C 0.0456(2) 0.7262(7) 0.2506(5) 0.066(4) Uani 1 1 d . . . . .
C40 C 0.0275(2) 0.6623(8) 0.1142(5) 0.084(4) Uani 1 1 d . U . . .
C41 C 0.0373(2) 0.7024(7) 0.0707(4) 0.071(4) Uani 1 1 d . U . . .
H41A H 0.0526 0.6893 0.0653 0.106 Uiso 1 1 calc R U . . .
H41B H 0.0367 0.7493 0.0798 0.106 Uiso 1 1 calc R U . . .
H41C H 0.0290 0.6949 0.0384 0.106 Uiso 1 1 calc R U . . .
C42 C 0.0027(2) 0.6856(9) 0.1214(6) 0.103(5) Uani 1 1 d . U . . .
H42A H -0.0055 0.6770 0.0892 0.154 Uiso 1 1 calc R U . . .
H42B H 0.0023 0.7328 0.1292 0.154 Uiso 1 1 calc R U . . .
H42C H -0.0040 0.6612 0.1503 0.154 Uiso 1 1 calc R U . . .
C43 C 0.0262(3) 0.5941(8) 0.1027(6) 0.115(5) Uani 1 1 d . U . . .
H43A H 0.0159 0.5873 0.0737 0.172 Uiso 1 1 calc R U . . .
H43B H 0.0211 0.5702 0.1335 0.172 Uiso 1 1 calc R U . . .
H43C H 0.0407 0.5778 0.0927 0.172 Uiso 1 1 calc R U . . .
C44 C 0.0351(2) 0.7632(7) 0.2937(5) 0.070(4) Uani 1 1 d . . . . .
H44A H 0.0334 0.7329 0.3238 0.084 Uiso 1 1 calc R U . . .
H44B H 0.0201 0.7757 0.2822 0.084 Uiso 1 1 calc R U . . .
C45 C 0.12404(18) 0.7502(6) 0.2076(4) 0.049(3) Uani 1 1 d . . . . .
C46 C 0.1166(2) 0.6914(6) 0.1850(4) 0.059(3) Uani 1 1 d . . . . .
C47 C 0.1243(2) 0.6775(7) 0.1348(4) 0.066(4) Uani 1 1 d . . . . .
H47 H 0.1189 0.6391 0.1178 0.079 Uiso 1 1 calc R U . . .
C48 C 0.1390(2) 0.7153(8) 0.1089(5) 0.069(4) Uani 1 1 d . . . . .
C49 C 0.14609(18) 0.7731(7) 0.1316(4) 0.056(3) Uani 1 1 d . . . . .
H49 H 0.1558 0.8013 0.1134 0.067 Uiso 1 1 calc R U . . .
C50 C 0.13874(17) 0.7900(6) 0.1826(4) 0.048(3) Uani 1 1 d . . . . .
C51 C 0.1476(2) 0.6964(9) 0.0534(5) 0.087(5) Uani 1 1 d . . . . .
C52 C 0.1719(2) 0.6815(8) 0.0594(5) 0.087(5) Uani 1 1 d . . . . .
H52A H 0.1798 0.7225 0.0664 0.130 Uiso 1 1 calc R U . . .
H52B H 0.1774 0.6616 0.0271 0.130 Uiso 1 1 calc R U . . .
H52C H 0.1740 0.6509 0.0886 0.130 Uiso 1 1 calc R U . . .
C53 C 0.1425(3) 0.7504(7) 0.0156(5) 0.089(5) Uani 1 1 d . . . . .
H53A H 0.1268 0.7597 0.0162 0.133 Uiso 1 1 calc R U . . .
H53B H 0.1469 0.7367 -0.0196 0.133 Uiso 1 1 calc R U . . .
H53C H 0.1507 0.7901 0.0255 0.133 Uiso 1 1 calc R U . . .
C54 C 0.1366(3) 0.6315(8) 0.0328(6) 0.101(6) Uani 1 1 d . . . . .
H54A H 0.1419 0.5940 0.0533 0.151 Uiso 1 1 calc R U . . .
H54B H 0.1405 0.6250 -0.0040 0.151 Uiso 1 1 calc R U . . .
H54C H 0.1207 0.6349 0.0361 0.151 Uiso 1 1 calc R U . . .
C55 C 0.14607(16) 0.8536(6) 0.2077(4) 0.054(3) Uani 1 1 d . . . . .
H55A H 0.1339 0.8702 0.2295 0.065 Uiso 1 1 calc R U . . .
H55B H 0.1486 0.8863 0.1797 0.065 Uiso 1 1 calc R U . . .
C56 C 0.16658(17) 0.8398(6) 0.2956(4) 0.046(3) Uani 1 1 d . . . . .
C57 C 0.16666(17) 0.8512(6) 0.2418(4) 0.049(3) Uani 1 1 d . . . . .
C58 C 0.18656(19) 0.8659(6) 0.2191(4) 0.057(3) Uani 1 1 d . . . . .
H58 H 0.1868 0.8734 0.1824 0.069 Uiso 1 1 calc R U . . .
C59 C 0.20608(18) 0.8704(6) 0.2463(4) 0.056(3) Uani 1 1 d . . . . .
C60 C 0.20444(17) 0.8628(5) 0.3003(4) 0.047(3) Uani 1 1 d . . . . .
H60 H 0.2173 0.8685 0.3209 0.056 Uiso 1 1 calc R U . . .
C61 C 0.18510(17) 0.8476(5) 0.3250(4) 0.047(3) Uani 1 1 d . . . . .
C62 C 0.22705(19) 0.8849(8) 0.2171(5) 0.072(4) Uani 1 1 d . . . . .
C63 C 0.2333(2) 0.8235(8) 0.1842(6) 0.108(6) Uani 1 1 d . . . . .
H63A H 0.2469 0.8324 0.1649 0.162 Uiso 1 1 calc R U . . .
H63B H 0.2215 0.8136 0.1594 0.162 Uiso 1 1 calc R U . . .
H63C H 0.2356 0.7857 0.2074 0.162 Uiso 1 1 calc R U . . .
C64 C 0.2242(2) 0.9418(7) 0.1794(5) 0.080(5) Uani 1 1 d . . . . .
H64A H 0.2192 0.9808 0.1985 0.120 Uiso 1 1 calc R U . . .
H64B H 0.2133 0.9300 0.1528 0.120 Uiso 1 1 calc R U . . .
H64C H 0.2383 0.9513 0.1625 0.120 Uiso 1 1 calc R U . . .
C65 C 0.2455(2) 0.8971(9) 0.2531(6) 0.111(7) Uani 1 1 d . . . . .
H65A H 0.2427 0.9377 0.2728 0.167 Uiso 1 1 calc R U . . .
H65B H 0.2590 0.9018 0.2330 0.167 Uiso 1 1 calc R U . . .
H65C H 0.2469 0.8601 0.2774 0.167 Uiso 1 1 calc R U . . .
C66 C 0.18445(17) 0.8509(5) 0.3849(4) 0.045(3) Uani 1 1 d . . . . .
H66A H 0.1740 0.8176 0.3980 0.054 Uiso 1 1 calc R U . . .
H66B H 0.1991 0.8398 0.3989 0.054 Uiso 1 1 calc R U . . .
O8 O 0.12076(10) 0.8125(3) 0.5469(2) 0.0382(17) Uani 1 1 d . . . . .
O7 O 0.15965(10) 0.7623(3) 0.5339(2) 0.0327(16) Uani 1 1 d . . . . .
O9 O 0.16639(11) 0.6450(3) 0.4945(3) 0.0429(18) Uani 1 1 d D . . . .
H9 H 0.1657(19) 0.6854(16) 0.501(4) 0.064 Uiso 1 1 d D U . . .
O10 O 0.13720(11) 0.5794(3) 0.4326(3) 0.0413(18) Uani 1 1 d . . . . .
H10 H 0.1458 0.6036 0.4495 0.062 Uiso 1 1 calc R U . . .
O11 O 0.08343(10) 0.6156(4) 0.3339(3) 0.0450(19) Uani 1 1 d . . . . .
O12 O 0.08186(10) 0.6652(3) 0.4261(2) 0.0402(18) Uani 1 1 d . . . . .
C78 C 0.11820(15) 0.7599(5) 0.5800(4) 0.034(2) Uani 1 1 d . . . . .
C68 C 0.10210(15) 0.7145(5) 0.5710(3) 0.033(2) Uani 1 1 d . . . . .
C69 C 0.09948(16) 0.6625(5) 0.6041(4) 0.041(3) Uani 1 1 d . . . . .
H69 H 0.0883 0.6311 0.5971 0.049 Uiso 1 1 calc R U . . .
C70 C 0.11258(17) 0.6545(5) 0.6476(4) 0.040(3) Uani 1 1 d . . . . .
C71 C 0.12847(16) 0.7018(6) 0.6577(4) 0.044(3) Uani 1 1 d . . . . .
H71 H 0.1374 0.6976 0.6879 0.053 Uiso 1 1 calc R U . . .
C72 C 0.13164(16) 0.7552(5) 0.6247(4) 0.040(3) Uani 1 1 d . . . . .
C73 C 0.11011(18) 0.5956(6) 0.6859(4) 0.047(3) Uani 1 1 d . . . . .
C74 C 0.0898(2) 0.5558(7) 0.6751(5) 0.082(5) Uani 1 1 d . . . . .
H74A H 0.0768 0.5839 0.6790 0.123 Uiso 1 1 calc R U . . .
H74B H 0.0889 0.5191 0.6999 0.123 Uiso 1 1 calc R U . . .
H74C H 0.0903 0.5385 0.6394 0.123 Uiso 1 1 calc R U . . .
C75 C 0.1306(2) 0.5526(7) 0.6819(5) 0.081(4) Uani 1 1 d . . . . .
H75A H 0.1322 0.5369 0.6459 0.121 Uiso 1 1 calc R U . . .
H75B H 0.1292 0.5149 0.7056 0.121 Uiso 1 1 calc R U . . .
H75C H 0.1435 0.5786 0.6917 0.121 Uiso 1 1 calc R U . . .
C76 C 0.1078(2) 0.6213(7) 0.7427(4) 0.075(4) Uani 1 1 d . . . . .
H76A H 0.1213 0.6438 0.7532 0.112 Uiso 1 1 calc R U . . .
H76B H 0.1051 0.5841 0.7663 0.112 Uiso 1 1 calc R U . . .
H76C H 0.0955 0.6522 0.7446 0.112 Uiso 1 1 calc R U . . .
C77 C 0.14828(16) 0.8081(5) 0.6368(3) 0.039(3) Uani 1 1 d . . . . .
H77A H 0.1435 0.8494 0.6196 0.047 Uiso 1 1 calc R U . . .
H77B H 0.1482 0.8160 0.6750 0.047 Uiso 1 1 calc R U . . .
C67 C 0.17609(15) 0.7754(5) 0.5684(4) 0.033(2) Uani 1 1 d . . . . .
C79 C 0.17141(15) 0.7941(4) 0.6203(4) 0.029(2) Uani 1 1 d . . . . .
C80 C 0.18870(17) 0.8029(5) 0.6547(4) 0.044(3) Uani 1 1 d . . . . .
H80 H 0.1856 0.8157 0.6896 0.052 Uiso 1 1 calc R U . . .
C81 C 0.21082(17) 0.7936(5) 0.6402(4) 0.037(3) Uani 1 1 d . . . . .
C82 C 0.21445(16) 0.7751(4) 0.5889(4) 0.033(2) Uani 1 1 d . . . . .
H82 H 0.2291 0.7692 0.5775 0.040 Uiso 1 1 calc R U . . .
C83 C 0.19747(15) 0.7645(5) 0.5529(4) 0.032(2) Uani 1 1 d . . . . .
C84 C 0.22953(17) 0.8049(6) 0.6790(4) 0.050(3) Uani 1 1 d . . . . .
C85 C 0.2240(2) 0.7734(7) 0.7323(4) 0.064(4) Uani 1 1 d . . . . .
H85A H 0.2109 0.7946 0.7469 0.096 Uiso 1 1 calc R U . . .
H85B H 0.2364 0.7794 0.7564 0.096 Uiso 1 1 calc R U . . .
H85C H 0.2212 0.7263 0.7276 0.096 Uiso 1 1 calc R U . . .
C86 C 0.2323(2) 0.8786(6) 0.6872(6) 0.094(5) Uani 1 1 d . . . . .
H86A H 0.2377 0.8988 0.6550 0.141 Uiso 1 1 calc R U . . .
H86B H 0.2427 0.8864 0.7157 0.141 Uiso 1 1 calc R U . . .
H86C H 0.2181 0.8980 0.6963 0.141 Uiso 1 1 calc R U . . .
C87 C 0.25116(17) 0.7753(6) 0.6607(4) 0.059(4) Uani 1 1 d . . . . .
H87A H 0.2490 0.7289 0.6516 0.089 Uiso 1 1 calc R U . . .
H87B H 0.2620 0.7787 0.6887 0.089 Uiso 1 1 calc R U . . .
H87C H 0.2564 0.7994 0.6299 0.089 Uiso 1 1 calc R U . . .
C88 C 0.20270(15) 0.7406(5) 0.4984(3) 0.034(2) Uani 1 1 d . . . . .
H88A H 0.1907 0.7531 0.4744 0.041 Uiso 1 1 calc R U . . .
H88B H 0.2163 0.7619 0.4860 0.041 Uiso 1 1 calc R U . . .
C89 C 0.18756(16) 0.6229(6) 0.4966(4) 0.040(3) Uani 1 1 d . . . . .
C90 C 0.20555(16) 0.6671(5) 0.4977(3) 0.033(2) Uani 1 1 d . . . . .
C91 C 0.22643(16) 0.6388(5) 0.5011(4) 0.040(3) Uani 1 1 d . . . . .
H91 H 0.2387 0.6674 0.5020 0.048 Uiso 1 1 calc R U . . .
C92 C 0.23013(15) 0.5722(5) 0.5032(4) 0.035(2) Uani 1 1 d . . . . .
C93 C 0.21161(17) 0.5318(5) 0.5010(3) 0.040(3) Uani 1 1 d . . . . .
H93 H 0.2137 0.4855 0.5020 0.048 Uiso 1 1 calc R U . . .
C94 C 0.19021(16) 0.5555(5) 0.4975(3) 0.033(2) Uani 1 1 d . . . . .
C95 C 0.25306(17) 0.5440(6) 0.5106(5) 0.051(3) Uani 1 1 d . . . . .
C96 C 0.2547(2) 0.5095(8) 0.5632(5) 0.088(5) Uani 1 1 d . . . . .
H96A H 0.2693 0.4904 0.5672 0.132 Uiso 1 1 calc R U . . .
H96B H 0.2436 0.4745 0.5650 0.132 Uiso 1 1 calc R U . . .
H96C H 0.2521 0.5415 0.5912 0.132 Uiso 1 1 calc R U . . .
C97 C 0.27117(17) 0.5940(6) 0.5069(5) 0.060(3) Uani 1 1 d . . . . .
H97A H 0.2705 0.6160 0.4728 0.090 Uiso 1 1 calc R U . . .
H97B H 0.2854 0.5719 0.5106 0.090 Uiso 1 1 calc R U . . .
H97C H 0.2695 0.6267 0.5347 0.090 Uiso 1 1 calc R U . . .
C98 C 0.2572(2) 0.4926(6) 0.4675(6) 0.082(5) Uani 1 1 d . . . . .
H98A H 0.2571 0.5144 0.4333 0.123 Uiso 1 1 calc R U . . .
H98B H 0.2457 0.4591 0.4684 0.123 Uiso 1 1 calc R U . . .
H98C H 0.2715 0.4717 0.4732 0.123 Uiso 1 1 calc R U . . .
C99 C 0.17144(16) 0.5089(5) 0.4939(4) 0.039(3) Uani 1 1 d . . . . .
H99A H 0.1587 0.5277 0.5128 0.047 Uiso 1 1 calc R U . . .
H99B H 0.1755 0.4670 0.5113 0.047 Uiso 1 1 calc R U . . .
C100 C 0.14858(16) 0.5291(5) 0.4105(4) 0.037(3) Uani 1 1 d . . . . .
C101 C 0.16486(14) 0.4949(5) 0.4375(4) 0.034(2) Uani 1 1 d . . . . .
C102 C 0.17591(16) 0.4439(5) 0.4111(4) 0.045(3) Uani 1 1 d . . . . .
H102 H 0.1869 0.4197 0.4290 0.054 Uiso 1 1 calc R U . . .
C103 C 0.17113(16) 0.4279(5) 0.3592(4) 0.042(3) Uani 1 1 d . . . . .
C104 C 0.15400(15) 0.4618(5) 0.3353(4) 0.039(3) Uani 1 1 d . . . . .
H104 H 0.1500 0.4502 0.3006 0.046 Uiso 1 1 calc R U . . .
C105 C 0.14254(15) 0.5119(5) 0.3603(4) 0.035(3) Uani 1 1 d . . . . .
C106 C 0.18353(18) 0.3749(6) 0.3294(4) 0.055(3) Uani 1 1 d . . . . .
C107 C 0.2019(2) 0.3437(6) 0.3608(5) 0.071(4) Uani 1 1 d . . . . .
H10G H 0.2126 0.3775 0.3707 0.107 Uiso 1 1 calc R U . . .
H10H H 0.2092 0.3099 0.3397 0.107 Uiso 1 1 calc R U . . .
H10I H 0.1958 0.3234 0.3924 0.107 Uiso 1 1 calc R U . . .
C108 C 0.1932(2) 0.4056(7) 0.2800(5) 0.079(4) Uani 1 1 d . . . . .
H10J H 0.2036 0.4402 0.2897 0.119 Uiso 1 1 calc R U . . .
H10K H 0.1814 0.4246 0.2588 0.119 Uiso 1 1 calc R U . . .
H10L H 0.2008 0.3715 0.2597 0.119 Uiso 1 1 calc R U . . .
C109 C 0.1677(2) 0.3194(6) 0.3118(6) 0.079(4) Uani 1 1 d . . . . .
H10M H 0.1758 0.2864 0.2917 0.118 Uiso 1 1 calc R U . . .
H10N H 0.1560 0.3381 0.2900 0.118 Uiso 1 1 calc R U . . .
H10O H 0.1612 0.2985 0.3427 0.118 Uiso 1 1 calc R U . . .
C110 C 0.12290(15) 0.5416(5) 0.3349(4) 0.039(3) Uani 1 1 d . . . . .
H11C H 0.1237 0.5336 0.2968 0.046 Uiso 1 1 calc R U . . .
H11D H 0.1232 0.5899 0.3404 0.046 Uiso 1 1 calc R U . . .
C111 C 0.08308(16) 0.5564(5) 0.3584(4) 0.038(3) Uani 1 1 d . . . . .
C112 C 0.10142(16) 0.5152(5) 0.3549(3) 0.034(2) Uani 1 1 d . . . . .
C113 C 0.09999(16) 0.4511(6) 0.3712(3) 0.039(3) Uani 1 1 d . . . . .
H113 H 0.1125 0.4236 0.3680 0.046 Uiso 1 1 calc R U . . .
C114 C 0.08073(16) 0.4242(5) 0.3924(4) 0.040(3) Uani 1 1 d . . . . .
C115 C 0.06356(16) 0.4706(5) 0.3993(4) 0.040(3) Uani 1 1 d . . . . .
H115 H 0.0505 0.4558 0.4158 0.048 Uiso 1 1 calc R U . . .
C116 C 0.06446(16) 0.5349(5) 0.3840(4) 0.033(2) Uani 1 1 d . . . . .
C117 C 0.07810(16) 0.3522(5) 0.4040(4) 0.047(2) Uani 1 1 d D U . . .
C118 C 0.0997(2) 0.3140(7) 0.3986(7) 0.050(4) Uani 0.660(13) 1 d D U P C 1
H11E H 0.0972 0.2674 0.4066 0.075 Uiso 0.660(13) 1 calc R U P C 1
H11F H 0.1052 0.3183 0.3628 0.075 Uiso 0.660(13) 1 calc R U P C 1
H11G H 0.1106 0.3320 0.4231 0.075 Uiso 0.660(13) 1 calc R U P C 1
C119 C 0.0624(3) 0.3240(9) 0.3611(6) 0.064(5) Uani 0.660(13) 1 d D U P C 1
H11H H 0.0602 0.2768 0.3671 0.096 Uiso 0.660(13) 1 calc R U P C 1
H11I H 0.0483 0.3468 0.3628 0.096 Uiso 0.660(13) 1 calc R U P C 1
H11J H 0.0690 0.3307 0.3266 0.096 Uiso 0.660(13) 1 calc R U P C 1
C120 C 0.0688(3) 0.3401(9) 0.4584(6) 0.059(5) Uani 0.660(13) 1 d D U P C 1
H12A H 0.0674 0.2926 0.4643 0.089 Uiso 0.660(13) 1 calc R U P C 1
H12B H 0.0787 0.3589 0.4846 0.089 Uiso 0.660(13) 1 calc R U P C 1
H12C H 0.0544 0.3609 0.4612 0.089 Uiso 0.660(13) 1 calc R U P C 1
C11X C 0.0553(3) 0.3345(14) 0.4259(12) 0.048(7) Uani 0.340(13) 1 d D U P C 2
H11K H 0.0546 0.2870 0.4327 0.072 Uiso 0.340(13) 1 calc R U P C 2
H11L H 0.0528 0.3586 0.4586 0.072 Uiso 0.340(13) 1 calc R U P C 2
H11M H 0.0440 0.3466 0.4004 0.072 Uiso 0.340(13) 1 calc R U P C 2
C11Y C 0.0826(5) 0.3063(16) 0.3564(11) 0.069(9) Uani 0.340(13) 1 d D U P C 2
H11N H 0.0806 0.2603 0.3669 0.103 Uiso 0.340(13) 1 calc R U P C 2
H11O H 0.0724 0.3170 0.3280 0.103 Uiso 0.340(13) 1 calc R U P C 2
H11P H 0.0977 0.3128 0.3444 0.103 Uiso 0.340(13) 1 calc R U P C 2
C11Z C 0.0945(4) 0.3332(13) 0.4476(10) 0.049(7) Uani 0.340(13) 1 d D U P C 2
H11Q H 0.0930 0.2863 0.4556 0.074 Uiso 0.340(13) 1 calc R U P C 2
H11R H 0.1095 0.3421 0.4357 0.074 Uiso 0.340(13) 1 calc R U P C 2
H11S H 0.0914 0.3592 0.4790 0.074 Uiso 0.340(13) 1 calc R U P C 2
C121 C 0.04604(15) 0.5819(5) 0.3971(4) 0.040(3) Uani 1 1 d . . . . .
H12D H 0.0455 0.6169 0.3702 0.048 Uiso 1 1 calc R U . . .
H12E H 0.0320 0.5577 0.3956 0.048 Uiso 1 1 calc R U . . .
C122 C 0.06616(16) 0.6529(5) 0.4625(4) 0.038(3) Uani 1 1 d . . . . .
C123 C 0.04822(16) 0.6137(5) 0.4503(4) 0.039(3) Uani 1 1 d . . . . .
C124 C 0.03268(15) 0.6020(5) 0.4889(4) 0.040(3) Uani 1 1 d . . . . .
H124 H 0.0206 0.5740 0.4815 0.048 Uiso 1 1 calc R U . . .
C125 C 0.03453(17) 0.6306(6) 0.5384(4) 0.049(3) Uani 1 1 d . . . . .
C126 C 0.05239(16) 0.6708(5) 0.5482(4) 0.044(3) Uani 1 1 d . . . . .
H126 H 0.0534 0.6919 0.5812 0.052 Uiso 1 1 calc R U . . .
C127 C 0.06900(15) 0.6816(5) 0.5115(4) 0.039(3) Uani 1 1 d . . . . .
C128 C 0.01719(16) 0.6208(6) 0.5813(4) 0.051(3) Uani 1 1 d . . . . .
C129 C -0.00025(16) 0.5706(6) 0.5654(4) 0.054(3) Uani 1 1 d . . . . .
H12F H -0.0088 0.5881 0.5361 0.082 Uiso 1 1 calc R U . . .
H12G H -0.0100 0.5622 0.5951 0.082 Uiso 1 1 calc R U . . .
H12H H 0.0069 0.5295 0.5549 0.082 Uiso 1 1 calc R U . . .
C130 C 0.02893(18) 0.5939(7) 0.6309(4) 0.066(4) Uani 1 1 d . . . . .
H13A H 0.0393 0.5593 0.6209 0.099 Uiso 1 1 calc R U . . .
H13B H 0.0180 0.5757 0.6550 0.099 Uiso 1 1 calc R U . . .
H13C H 0.0369 0.6298 0.6482 0.099 Uiso 1 1 calc R U . . .
C131 C 0.00602(19) 0.6864(6) 0.5924(5) 0.070(4) Uani 1 1 d . . . . .
H13D H 0.0170 0.7188 0.6034 0.105 Uiso 1 1 calc R U . . .
H13E H -0.0048 0.6807 0.6204 0.105 Uiso 1 1 calc R U . . .
H13F H -0.0014 0.7020 0.5607 0.105 Uiso 1 1 calc R U . . .
C132 C 0.08809(17) 0.7253(6) 0.5215(4) 0.049(3) Uani 1 1 d . . . . .
H13G H 0.0826 0.7712 0.5224 0.058 Uiso 1 1 calc R U . . .
H13H H 0.0980 0.7220 0.4909 0.058 Uiso 1 1 calc R U . . .
Li1 Li 0.1411(3) 0.7458(11) 0.3728(6) 0.056(5) Uani 1 1 d . . . . .
N1 N 0.16628(17) 0.6834(5) 0.3611(4) 0.057(3) Uani 1 1 d . . . . .
C133 C 0.1808(2) 0.6486(6) 0.3620(4) 0.050(3) Uani 1 1 d . . . . .
C134 C 0.19901(17) 0.6007(6) 0.3615(4) 0.057(3) Uani 1 1 d . . . . .
H13I H 0.2066 0.6017 0.3953 0.085 Uiso 1 1 calc R U . . .
H13J H 0.2093 0.6123 0.3336 0.085 Uiso 1 1 calc R U . . .
H13K H 0.1932 0.5564 0.3552 0.085 Uiso 1 1 calc R U . . .
Li2 Li 0.1243(3) 0.0097(12) 0.1801(8) 0.070(3) Uani 1 1 d . U . . .
N2 N 0.0521(10) 0.170(3) 0.132(2) 0.20(2) Uani 0.328(10) 1 d D U P D 1
C135 C 0.0604(12) 0.132(4) 0.107(3) 0.18(2) Uani 0.328(10) 1 d D U P D 1
C136 C 0.0753(11) 0.084(3) 0.086(3) 0.14(2) Uani 0.328(10) 1 d D U P D 1
H13L H 0.0853 0.0689 0.1136 0.210 Uiso 0.328(10) 1 calc R U P D 1
H13M H 0.0838 0.1031 0.0574 0.210 Uiso 0.328(10) 1 calc R U P D 1
H13N H 0.0670 0.0457 0.0726 0.210 Uiso 0.328(10) 1 calc R U P D 1
N2X N 0.1047(2) 0.0781(9) 0.1476(7) 0.075(4) Uani 0.672(10) 1 d D U P D 2
C5X C 0.0910(3) 0.0985(12) 0.1222(10) 0.094(7) Uani 0.672(10) 1 d D U P D 2
C6X C 0.0725(5) 0.128(2) 0.0959(15) 0.150(14) Uani 0.672(10) 1 d D U P D 2
H6A H 0.0614 0.0937 0.0897 0.226 Uiso 0.672(10) 1 calc R U P D 2
H6B H 0.0773 0.1460 0.0624 0.226 Uiso 0.672(10) 1 calc R U P D 2
H6C H 0.0664 0.1626 0.1177 0.226 Uiso 0.672(10) 1 calc R U P D 2
N3 N 0.12570(18) 0.0010(6) 0.2571(4) 0.080(3) Uani 1 1 d D U . . .
C137 C 0.1244(2) -0.0149(7) 0.3002(4) 0.077(4) Uani 1 1 d D U . . .
C138 C 0.1230(2) -0.0333(8) 0.3532(4) 0.082(4) Uani 1 1 d D U . . .
H13O H 0.1131 -0.0711 0.3566 0.123 Uiso 1 1 calc R U . . .
H13P H 0.1173 0.0037 0.3737 0.123 Uiso 1 1 calc R U . . .
H13Q H 0.1376 -0.0454 0.3661 0.123 Uiso 1 1 calc R U . . .
N4 N 0.10434(17) -0.0666(6) 0.1586(4) 0.071(3) Uani 1 1 d D U . . .
C139 C 0.0923(2) -0.1091(7) 0.1642(5) 0.076(4) Uani 1 1 d D U . . .
C140 C 0.0768(2) -0.1610(7) 0.1709(6) 0.099(5) Uani 1 1 d D U . . .
H14A H 0.0634 -0.1505 0.1515 0.149 Uiso 1 1 calc R U . . .
H14B H 0.0734 -0.1659 0.2081 0.149 Uiso 1 1 calc R U . . .
H14C H 0.0830 -0.2022 0.1576 0.149 Uiso 1 1 calc R U . . .
N5 N 0.15512(15) 0.0198(5) 0.1515(3) 0.056(2) Uani 1 1 d D U . . .
C141 C 0.17019(17) 0.0298(6) 0.1263(4) 0.049(3) Uani 1 1 d D U . . .
C142 C 0.18836(16) 0.0428(6) 0.0920(4) 0.054(3) Uani 1 1 d D U . . .
H14D H 0.1923 0.0024 0.0734 0.081 Uiso 1 1 calc R U . . .
H14E H 0.2009 0.0582 0.1125 0.081 Uiso 1 1 calc R U . . .
H14F H 0.1842 0.0768 0.0666 0.081 Uiso 1 1 calc R U . . .
N6 N 0.1095(5) 0.1039(16) 0.1947(15) 0.082(6) Uani 0.328(10) 1 d D U P D 1
C143 C 0.1001(7) 0.1511(17) 0.206(2) 0.097(11) Uani 0.328(10) 1 d D U P D 1
C144 C 0.0862(8) 0.207(2) 0.2148(19) 0.109(15) Uani 0.328(10) 1 d D U P D 1
H14G H 0.0721 0.1998 0.1972 0.164 Uiso 0.328(10) 1 calc R U P D 1
H14H H 0.0931 0.2465 0.2011 0.164 Uiso 0.328(10) 1 calc R U P D 1
H14I H 0.0837 0.2116 0.2525 0.164 Uiso 0.328(10) 1 calc R U P D 1
N7 N 0.1113(5) 0.1394(15) 0.3602(10) 0.176(12) Uani 0.672(10) 1 d D U P D 2
C145 C 0.1104(6) 0.1633(16) 0.3188(10) 0.155(12) Uani 0.672(10) 1 d D U P D 2
C146 C 0.1075(5) 0.1849(15) 0.2657(10) 0.153(11) Uani 0.672(10) 1 d D U P D 2
H14J H 0.1118 0.1495 0.2418 0.229 Uiso 0.672(10) 1 calc R U P D 2
H14K H 0.1167 0.2237 0.2594 0.229 Uiso 0.672(10) 1 calc R U P D 2
H14L H 0.0921 0.1961 0.2597 0.229 Uiso 0.672(10) 1 calc R U P D 2
N8 N 0.0156(3) 0.8694(11) 0.1525(7) 0.179(8) Uani 1 1 d D U . . .
C147 C 0.0060(3) 0.9049(11) 0.1270(7) 0.150(8) Uani 1 1 d D U . . .
C148 C -0.0039(4) 0.9537(13) 0.0941(8) 0.210(12) Uani 1 1 d D U . . .
H14M H -0.0190 0.9617 0.1055 0.315 Uiso 1 1 calc R U . . .
H14N H -0.0039 0.9381 0.0579 0.315 Uiso 1 1 calc R U . . .
H14O H 0.0045 0.9947 0.0964 0.315 Uiso 1 1 calc R U . . .
N9 N 0.1878(2) 0.8781(7) 0.0651(5) 0.108(5) Uani 1 1 d D U . . .
C149 C 0.2017(3) 0.8527(8) 0.0430(6) 0.102(5) Uani 1 1 d D U . . .
C150 C 0.2194(3) 0.8197(9) 0.0162(8) 0.145(8) Uani 1 1 d D U . . .
H15A H 0.2134 0.7869 -0.0079 0.218 Uiso 1 1 calc R U . . .
H15B H 0.2289 0.7978 0.0419 0.218 Uiso 1 1 calc R U . . .
H15C H 0.2280 0.8521 -0.0034 0.218 Uiso 1 1 calc R U . . .
N10 N 0.2281(3) 0.6548(9) 0.0210(7) 0.161(7) Uani 1 1 d D U . . .
C151 C 0.2287(5) 0.6529(15) 0.0665(8) 0.207(12) Uani 1 1 d D U . . .
C152 C 0.2284(5) 0.6429(11) 0.1225(8) 0.221(12) Uani 1 1 d D U . . .
H15D H 0.2230 0.5986 0.1302 0.332 Uiso 1 1 calc R U . . .
H15E H 0.2188 0.6757 0.1388 0.332 Uiso 1 1 calc R U . . .
H15F H 0.2433 0.6478 0.1363 0.332 Uiso 1 1 calc R U . . .
N11 N 0.2092(2) 0.6585(10) 0.2391(6) 0.148(7) Uani 1 1 d D U . . .
C153 C 0.1908(2) 0.6525(11) 0.2305(6) 0.119(6) Uani 1 1 d D U . . .
C154 C 0.1687(2) 0.6329(10) 0.2209(6) 0.117(6) Uani 1 1 d D U . . .
H15G H 0.1685 0.5901 0.2032 0.175 Uiso 1 1 calc R U . . .
H15H H 0.1614 0.6657 0.1987 0.175 Uiso 1 1 calc R U . . .
H15I H 0.1609 0.6294 0.2542 0.175 Uiso 1 1 calc R U . . .
N12 N 0.0214(4) 0.7842(13) 0.4642(9) 0.202(10) Uani 1 1 d D U . . .
C155 C 0.0249(5) 0.8292(15) 0.4916(13) 0.212(14) Uani 1 1 d D U . . .
C156 C 0.0259(4) 0.8887(13) 0.5213(11) 0.207(12) Uani 1 1 d D U . . .
H15J H 0.0389 0.8883 0.5436 0.310 Uiso 1 1 calc R U . . .
H15K H 0.0265 0.9265 0.4976 0.310 Uiso 1 1 calc R U . . .
H15L H 0.0128 0.8922 0.5432 0.310 Uiso 1 1 calc R U . . .
N13 N 0.0265(4) 0.4252(12) 0.2899(9) 0.141(12) Uani 0.601(18) 1 d D U P E 1
C157 C 0.0321(4) 0.4762(11) 0.2742(11) 0.087(8) Uiso 0.601(18) 1 d D U P E 1
C158 C 0.0445(2) 0.5287(8) 0.2520(5) 0.089(4) Uani 1 1 d D U . . .
H15M H 0.0374 0.5708 0.2602 0.133 Uiso 0.601(18) 1 calc R U P E 1
H15N H 0.0451 0.5232 0.2140 0.133 Uiso 0.601(18) 1 calc R U P E 1
H15O H 0.0593 0.5284 0.2665 0.133 Uiso 0.601(18) 1 calc R U P E 1
H15P H 0.0417 0.5354 0.2146 0.133 Uiso 0.399(18) 1 calc R U P E 2
H15Q H 0.0530 0.4884 0.2570 0.133 Uiso 0.399(18) 1 calc R U P E 2
H15R H 0.0526 0.5664 0.2659 0.133 Uiso 0.399(18) 1 calc R U P E 2
N13X N 0.0095(5) 0.506(2) 0.3014(12) 0.135(14) Uani 0.399(18) 1 d D U P E 2
C15Z C 0.0245(4) 0.5230(19) 0.2784(12) 0.075(8) Uani 0.399(18) 1 d D U P E 2
N14 N 0.0806(3) 0.4502(9) 0.5660(7) 0.120(8) Uani 0.745(16) 1 d D U P F 1
C159 C 0.0899(3) 0.4835(8) 0.5370(6) 0.065(5) Uani 0.745(16) 1 d D U P F 1
C160 C 0.1007(2) 0.5255(6) 0.5013(4) 0.065(3) Uani 1 1 d D U . . .
H16G H 0.0911 0.5338 0.4712 0.098 Uiso 0.745(16) 1 calc R U P F 1
H16H H 0.1142 0.5046 0.4894 0.098 Uiso 0.745(16) 1 calc R U P F 1
H16I H 0.1041 0.5673 0.5185 0.098 Uiso 0.745(16) 1 calc R U P F 1
H16J H 0.1010 0.5018 0.4679 0.098 Uiso 0.255(16) 1 calc R U P F 2
H16K H 0.1102 0.5642 0.4993 0.098 Uiso 0.255(16) 1 calc R U P F 2
H16L H 0.0856 0.5396 0.5086 0.098 Uiso 0.255(16) 1 calc R U P F 2
N14Y N 0.1191(7) 0.453(2) 0.5693(16) 0.105(18) Uani 0.255(16) 1 d D U P F 2
C15Y C 0.1081(8) 0.483(2) 0.5419(15) 0.067(10) Uani 0.255(16) 1 d D U P F 2
N15 N 0.1886(3) 0.4885(7) 0.6387(6) 0.106(6) Uani 0.862(14) 1 d D U P G 1
C161 C 0.1896(3) 0.5447(7) 0.6358(6) 0.084(5) Uani 0.862(14) 1 d D U P G 1
C162 C 0.1878(3) 0.6146(6) 0.6289(5) 0.100(5) Uani 1 1 d D U . . .
H16A H 0.2011 0.6359 0.6424 0.150 Uiso 0.862(14) 1 calc R U P G 1
H16B H 0.1862 0.6246 0.5917 0.150 Uiso 0.862(14) 1 calc R U P G 1
H16C H 0.1750 0.6309 0.6480 0.150 Uiso 0.862(14) 1 calc R U P G 1
H16D H 0.1818 0.6376 0.6593 0.150 Uiso 0.138(14) 1 calc R U P G 2
H16E H 0.1815 0.5704 0.6267 0.150 Uiso 0.138(14) 1 calc R U P G 2
H16F H 0.1843 0.6393 0.5971 0.150 Uiso 0.138(14) 1 calc R U P G 2
N15X N 0.2295(6) 0.600(6) 0.640(5) 0.151(19) Uani 0.138(14) 1 d D U P G 2
C16X C 0.2111(5) 0.609(5) 0.634(4) 0.102(13) Uani 0.138(14) 1 d D U P G 2
N16 N 0.0544(7) 0.231(2) 0.2034(17) 0.249(19) Uani 0.672(10) 1 d D U P D 2
C163 C 0.0415(8) 0.254(3) 0.2313(19) 0.28(2) Uani 0.672(10) 1 d D U P D 2
C164 C 0.0226(7) 0.280(3) 0.2571(17) 0.29(2) Uani 0.672(10) 1 d D U P D 2
H16M H 0.0265 0.2932 0.2927 0.442 Uiso 0.672(10) 1 calc R U P D 2
H16N H 0.0171 0.3181 0.2376 0.442 Uiso 0.672(10) 1 calc R U P D 2
H16O H 0.0111 0.2461 0.2586 0.442 Uiso 0.672(10) 1 calc R U P D 2


_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
V1 O13 1.610(7) . ?
V1 O2 1.810(7) . ?
V1 O1 1.854(7) . ?
V1 O8 1.864(6) . ?
V1 O7 1.916(6) . ?
V2 O14 1.607(7) . ?
V2 O12 1.803(6) . ?
V2 O11 1.851(8) . ?
V2 O3 1.873(7) . ?
V2 O4 1.918(7) . ?
O13 Li1 1.945(18) . ?
O14 Li1 1.967(19) . ?
O1 C1 1.375(12) . ?
O2 C12 1.371(12) . ?
O3 C23 1.359(12) . ?
O4 C34 1.385(12) . ?
O5 C45 1.390(12) . ?
O6 C56 1.391(12) . ?
O6 Li1 2.07(2) . ?
C1 C6 1.385(15) . ?
C1 C2 1.402(14) . ?
C2 C3 1.389(15) . ?
C2 C66 1.502(14) . ?
C3 C4 1.395(17) . ?
C4 C5 1.374(16) . ?
C4 C7 1.498(17) . ?
C5 C6 1.390(15) . ?
C6 C11 1.509(14) . ?
C7 C10 1.508(12) . ?
C7 C8 1.521(12) . ?
C7 C9X 1.525(15) . ?
C7 C10X 1.536(13) . ?
C7 C8X 1.568(13) . ?
C7 C9 1.586(14) . ?
C11 C13 1.496(14) . ?
C12 C13 1.364(14) . ?
C12 C17 1.391(15) . ?
C13 C14 1.390(16) . ?
C14 C15 1.383(17) . ?
C15 C16 1.386(17) . ?
C15 C18 1.531(18) . ?
C16 C17 1.406(15) . ?
C17 C22 1.521(15) . ?
C18 C21 1.51(2) . ?
C18 C19 1.532(19) . ?
C18 C20 1.54(2) . ?
C22 C24 1.518(16) . ?
C23 C24 1.357(15) . ?
C23 C28 1.422(15) . ?
C24 C25 1.382(16) . ?
C25 C26 1.404(17) . ?
C26 C27 1.398(18) . ?
C26 C29 1.496(18) . ?
C27 C28 1.368(16) . ?
C28 C44 1.484(16) . ?
C29 C31 1.51(2) . ?
C29 C32X 1.515(18) . ?
C29 C32 1.518(16) . ?
C29 C30X 1.528(18) . ?
C29 C30 1.543(17) . ?
C29 C31X 1.57(2) . ?
C33 C35 1.492(17) . ?
C33 C46 1.533(17) . ?
C34 C35 1.363(16) . ?
C34 C39 1.394(16) . ?
C35 C36 1.451(16) . ?
C36 C37 1.392(18) . ?
C37 C38 1.354(19) . ?
C37 C40 1.578(18) . ?
C38 C39 1.390(17) . ?
C39 C44 1.482(18) . ?
C40 C43 1.417(19) . ?
C40 C41 1.505(17) . ?
C40 C42 1.60(2) . ?
C45 C50 1.368(15) . ?
C45 C46 1.403(16) . ?
C46 C47 1.398(15) . ?
C47 C48 1.354(18) . ?
C48 C49 1.379(17) . ?
C48 C51 1.563(17) . ?
C49 C50 1.421(15) . ?
C50 C55 1.511(16) . ?
C51 C53 1.493(18) . ?
C51 C52 1.521(18) . ?
C51 C54 1.57(2) . ?
C55 C57 1.530(15) . ?
C56 C61 1.367(14) . ?
C56 C57 1.393(14) . ?
C57 C58 1.381(14) . ?
C58 C59 1.383(15) . ?
C59 C60 1.393(14) . ?
C59 C62 1.512(15) . ?
C60 C61 1.376(14) . ?
C61 C66 1.533(14) . ?
C62 C65 1.474(18) . ?
C62 C64 1.516(16) . ?
C62 C63 1.55(2) . ?
O8 C78 1.373(11) . ?
O7 C67 1.361(11) . ?
O9 C89 1.368(12) . ?
O10 C100 1.358(11) . ?
O11 C111 1.357(12) . ?
O12 C122 1.360(11) . ?
C78 C68 1.366(13) . ?
C78 C72 1.410(14) . ?
C68 C69 1.365(13) . ?
C68 C132 1.542(13) . ?
C69 C70 1.379(14) . ?
C70 C71 1.389(14) . ?
C70 C73 1.554(14) . ?
C71 C72 1.387(14) . ?
C72 C77 1.511(13) . ?
C73 C74 1.506(15) . ?
C73 C75 1.528(16) . ?
C73 C76 1.550(15) . ?
C77 C79 1.501(13) . ?
C67 C83 1.382(13) . ?
C67 C79 1.410(13) . ?
C79 C80 1.385(13) . ?
C80 C81 1.414(14) . ?
C81 C82 1.385(13) . ?
C81 C84 1.529(14) . ?
C82 C83 1.400(13) . ?
C83 C88 1.512(13) . ?
C84 C86 1.520(16) . ?
C84 C87 1.524(15) . ?
C84 C85 1.546(15) . ?
C88 C90 1.503(13) . ?
C89 C94 1.379(14) . ?
C89 C90 1.418(13) . ?
C90 C91 1.399(13) . ?
C91 C92 1.374(14) . ?
C92 C93 1.397(13) . ?
C92 C95 1.524(14) . ?
C93 C94 1.394(13) . ?
C94 C99 1.488(13) . ?
C95 C97 1.505(15) . ?
C95 C96 1.521(16) . ?
C95 C98 1.538(16) . ?
C99 C101 1.524(13) . ?
C100 C105 1.381(13) . ?
C100 C101 1.395(13) . ?
C101 C102 1.410(14) . ?
C102 C103 1.396(14) . ?
C103 C104 1.392(14) . ?
C103 C106 1.522(14) . ?
C104 C105 1.392(14) . ?
C105 C110 1.491(13) . ?
C106 C107 1.518(16) . ?
C106 C108 1.529(16) . ?
C106 C109 1.553(16) . ?
C110 C112 1.507(13) . ?
C111 C116 1.384(13) . ?
C111 C112 1.400(13) . ?
C112 C113 1.371(14) . ?
C113 C114 1.405(13) . ?
C114 C115 1.421(14) . ?
C114 C117 1.500(14) . ?
C115 C116 1.364(13) . ?
C116 C121 1.513(13) . ?
C117 C120 1.524(14) . ?
C117 C118 1.537(14) . ?
C117 C11X 1.545(16) . ?
C117 C11Z 1.545(17) . ?
C117 C11Y 1.56(2) . ?
C117 C119 1.562(17) . ?
C121 C123 1.512(13) . ?
C122 C123 1.388(13) . ?
C122 C127 1.393(13) . ?
C123 C124 1.392(13) . ?
C124 C125 1.397(14) . ?
C125 C126 1.384(14) . ?
C125 C128 1.539(14) . ?
C126 C127 1.400(13) . ?
C127 C132 1.487(14) . ?
C128 C131 1.524(16) . ?
C128 C129 1.528(14) . ?
C128 C130 1.556(15) . ?
Li1 N1 2.01(2) . ?
N1 C133 1.131(14) . ?
C133 C134 1.479(17) . ?
Li2 N3 1.98(2) . ?
Li2 N2X 2.01(3) . ?
Li2 N5 2.03(2) . ?
Li2 N4 2.05(3) . ?
Li2 N6 2.15(4) . ?
N2 C135 1.144(13) . ?
C135 C136 1.439(14) . ?
N2X C5X 1.136(14) . ?
C5X C6X 1.438(16) . ?
N3 C137 1.152(11) . ?
C137 C138 1.410(11) . ?
N4 C139 1.143(11) . ?
C139 C140 1.428(12) . ?
N5 C141 1.143(10) . ?
C141 C142 1.440(11) . ?
N6 C143 1.155(15) . ?
C143 C144 1.431(15) . ?
N7 C145 1.167(14) . ?
C145 C146 1.438(15) . ?
N8 C147 1.137(13) . ?
C147 C148 1.432(14) . ?
N9 C149 1.146(12) . ?
C149 C150 1.444(13) . ?
N10 C151 1.165(14) . ?
C151 C152 1.448(14) . ?
N11 C153 1.149(12) . ?
C153 C154 1.431(13) . ?
N12 C155 1.173(14) . ?
C155 C156 1.429(14) . ?
N13 C157 1.162(14) . ?
C157 C158 1.425(14) . ?
C158 C15Z 1.400(14) . ?
N13X C15Z 1.142(15) . ?
N14 C159 1.151(12) . ?
C159 C160 1.415(12) . ?
C160 C15Y 1.421(15) . ?
N14Y C15Y 1.148(15) . ?
N15 C161 1.145(12) . ?
C161 C162 1.434(12) . ?
C162 C16X 1.428(15) . ?
N15X C16X 1.151(15) . ?
N16 C163 1.161(15) . ?
C163 C164 1.435(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
O13 V1 O2 98.9(3) . . ?
O13 V1 O1 112.4(3) . . ?
O2 V1 O1 90.6(3) . . ?
O13 V1 O8 116.6(3) . . ?
O2 V1 O8 87.9(3) . . ?
O1 V1 O8 130.6(3) . . ?
O13 V1 O7 92.3(3) . . ?
O2 V1 O7 168.8(3) . . ?
O1 V1 O7 85.0(3) . . ?
O8 V1 O7 87.1(3) . . ?
O14 V2 O12 100.8(3) . . ?
O14 V2 O11 113.1(3) . . ?
O12 V2 O11 89.3(3) . . ?
O14 V2 O3 113.8(4) . . ?
O12 V2 O3 87.1(3) . . ?
O11 V2 O3 132.8(3) . . ?
O14 V2 O4 93.7(3) . . ?
O12 V2 O4 165.5(3) . . ?
O11 V2 O4 84.1(3) . . ?
O3 V2 O4 88.0(3) . . ?
V1 O13 Li1 143.7(8) . . ?
V2 O14 Li1 170.1(8) . . ?
C1 O1 V1 127.1(6) . . ?
C12 O2 V1 144.0(6) . . ?
C23 O3 V2 127.2(6) . . ?
C34 O4 V2 134.1(6) . . ?
C56 O6 Li1 130.8(8) . . ?
O1 C1 C6 121.7(9) . . ?
O1 C1 C2 117.1(10) . . ?
C6 C1 C2 121.2(10) . . ?
C3 C2 C1 116.4(11) . . ?
C3 C2 C66 122.6(10) . . ?
C1 C2 C66 121.0(9) . . ?
C2 C3 C4 123.6(11) . . ?
C5 C4 C3 117.3(11) . . ?
C5 C4 C7 121.5(13) . . ?
C3 C4 C7 121.1(12) . . ?
C4 C5 C6 121.5(12) . . ?
C1 C6 C5 119.3(10) . . ?
C1 C6 C11 120.1(10) . . ?
C5 C6 C11 120.6(11) . . ?
C4 C7 C10 114.9(14) . . ?
C4 C7 C8 114.7(14) . . ?
C10 C7 C8 113.1(17) . . ?
C4 C7 C9X 117.1(17) . . ?
C4 C7 C10X 115.9(18) . . ?
C9X C7 C10X 113.0(18) . . ?
C4 C7 C8X 104.5(14) . . ?
C9X C7 C8X 104.9(16) . . ?
C10X C7 C8X 98.5(19) . . ?
C4 C7 C9 107.1(13) . . ?
C10 C7 C9 103.9(13) . . ?
C8 C7 C9 101.5(14) . . ?
C13 C11 C6 111.5(9) . . ?
C13 C12 O2 119.9(9) . . ?
C13 C12 C17 123.1(10) . . ?
O2 C12 C17 117.0(10) . . ?
C12 C13 C14 117.1(11) . . ?
C12 C13 C11 121.8(10) . . ?
C14 C13 C11 121.1(11) . . ?
C15 C14 C13 123.4(12) . . ?
C14 C15 C16 117.3(12) . . ?
C14 C15 C18 124.4(14) . . ?
C16 C15 C18 118.3(14) . . ?
C15 C16 C17 121.7(12) . . ?
C12 C17 C16 117.4(11) . . ?
C12 C17 C22 119.7(11) . . ?
C16 C17 C22 122.8(11) . . ?
C21 C18 C15 111.7(14) . . ?
C21 C18 C19 106.0(15) . . ?
C15 C18 C19 111.4(13) . . ?
C21 C18 C20 111.0(15) . . ?
C15 C18 C20 107.7(13) . . ?
C19 C18 C20 109.1(13) . . ?
C24 C22 C17 119.5(10) . . ?
C24 C23 O3 120.9(10) . . ?
C24 C23 C28 120.5(11) . . ?
O3 C23 C28 118.6(11) . . ?
C23 C24 C25 117.8(12) . . ?
C23 C24 C22 117.2(11) . . ?
C25 C24 C22 125.0(11) . . ?
C24 C25 C26 124.8(13) . . ?
C27 C26 C25 114.8(12) . . ?
C27 C26 C29 122.6(12) . . ?
C25 C26 C29 122.5(14) . . ?
C28 C27 C26 122.5(12) . . ?
C27 C28 C23 119.4(12) . . ?
C27 C28 C44 120.5(11) . . ?
C23 C28 C44 120.0(12) . . ?
C26 C29 C31 107.5(14) . . ?
C26 C29 C32X 111.8(16) . . ?
C26 C29 C32 109.5(14) . . ?
C31 C29 C32 109.9(15) . . ?
C26 C29 C30X 114.4(17) . . ?
C32X C29 C30X 113(2) . . ?
C26 C29 C30 113.3(13) . . ?
C31 C29 C30 106.5(14) . . ?
C32 C29 C30 110.0(17) . . ?
C26 C29 C31X 111.2(17) . . ?
C32X C29 C31X 102.9(15) . . ?
C30X C29 C31X 102.5(16) . . ?
C35 C33 C46 118.1(10) . . ?
C35 C34 O4 118.7(11) . . ?
C35 C34 C39 122.0(11) . . ?
O4 C34 C39 119.3(11) . . ?
C34 C35 C36 118.6(12) . . ?
C34 C35 C33 121.4(11) . . ?
C36 C35 C33 119.9(12) . . ?
C37 C36 C35 118.4(13) . . ?
C38 C37 C36 120.6(13) . . ?
C38 C37 C40 124.5(13) . . ?
C36 C37 C40 114.9(14) . . ?
C37 C38 C39 122.1(15) . . ?
C38 C39 C34 118.0(14) . . ?
C38 C39 C44 117.6(12) . . ?
C34 C39 C44 124.4(11) . . ?
C43 C40 C41 113.3(14) . . ?
C43 C40 C37 114.1(13) . . ?
C41 C40 C37 107.1(11) . . ?
C43 C40 C42 105.0(13) . . ?
C41 C40 C42 107.5(12) . . ?
C37 C40 C42 109.5(12) . . ?
C39 C44 C28 117.6(11) . . ?
C50 C45 O5 117.1(11) . . ?
C50 C45 C46 121.4(10) . . ?
O5 C45 C46 121.5(10) . . ?
C47 C46 C45 116.3(12) . . ?
C47 C46 C33 121.7(12) . . ?
C45 C46 C33 121.7(10) . . ?
C48 C47 C46 123.9(14) . . ?
C47 C48 C49 119.0(12) . . ?
C47 C48 C51 121.9(14) . . ?
C49 C48 C51 119.1(14) . . ?
C48 C49 C50 119.5(12) . . ?
C45 C50 C49 119.7(12) . . ?
C45 C50 C55 119.9(10) . . ?
C49 C50 C55 120.3(11) . . ?
C53 C51 C52 114.2(13) . . ?
C53 C51 C48 109.8(12) . . ?
C52 C51 C48 106.6(11) . . ?
C53 C51 C54 108.1(13) . . ?
C52 C51 C54 106.4(13) . . ?
C48 C51 C54 111.7(13) . . ?
C50 C55 C57 117.2(10) . . ?
C61 C56 O6 117.7(9) . . ?
C61 C56 C57 121.4(10) . . ?
O6 C56 C57 120.8(10) . . ?
C58 C57 C56 117.2(10) . . ?
C58 C57 C55 118.3(10) . . ?
C56 C57 C55 124.3(9) . . ?
C57 C58 C59 124.0(10) . . ?
C58 C59 C60 115.5(10) . . ?
C58 C59 C62 119.5(10) . . ?
C60 C59 C62 125.0(11) . . ?
C61 C60 C59 123.0(11) . . ?
C56 C61 C60 118.7(10) . . ?
C56 C61 C66 122.2(9) . . ?
C60 C61 C66 118.3(10) . . ?
C65 C62 C59 111.6(11) . . ?
C65 C62 C64 110.8(13) . . ?
C59 C62 C64 111.6(10) . . ?
C65 C62 C63 106.6(12) . . ?
C59 C62 C63 108.8(12) . . ?
C64 C62 C63 107.1(11) . . ?
C2 C66 C61 112.7(9) . . ?
C78 O8 V1 125.1(6) . . ?
C67 O7 V1 133.5(6) . . ?
C111 O11 V2 129.8(6) . . ?
C122 O12 V2 140.8(6) . . ?
C68 C78 O8 120.2(9) . . ?
C68 C78 C72 120.6(9) . . ?
O8 C78 C72 119.1(9) . . ?
C69 C68 C78 120.1(9) . . ?
C69 C68 C132 123.7(9) . . ?
C78 C68 C132 116.2(9) . . ?
C68 C69 C70 121.7(10) . . ?
C69 C70 C71 118.1(9) . . ?
C69 C70 C73 122.9(9) . . ?
C71 C70 C73 119.0(9) . . ?
C72 C71 C70 121.8(9) . . ?
C71 C72 C78 117.7(9) . . ?
C71 C72 C77 121.8(9) . . ?
C78 C72 C77 120.5(9) . . ?
C74 C73 C75 110.8(11) . . ?
C74 C73 C76 106.0(10) . . ?
C75 C73 C76 109.4(10) . . ?
C74 C73 C70 112.2(9) . . ?
C75 C73 C70 108.5(9) . . ?
C76 C73 C70 110.0(9) . . ?
C79 C77 C72 116.1(8) . . ?
O7 C67 C83 118.6(8) . . ?
O7 C67 C79 120.8(8) . . ?
C83 C67 C79 120.4(9) . . ?
C80 C79 C67 118.6(9) . . ?
C80 C79 C77 120.8(9) . . ?
C67 C79 C77 120.6(8) . . ?
C79 C80 C81 122.8(9) . . ?
C82 C81 C80 116.1(9) . . ?
C82 C81 C84 122.4(10) . . ?
C80 C81 C84 121.5(9) . . ?
C81 C82 C83 123.0(9) . . ?
C67 C83 C82 119.0(9) . . ?
C67 C83 C88 121.1(8) . . ?
C82 C83 C88 119.9(9) . . ?
C86 C84 C87 109.6(10) . . ?
C86 C84 C81 108.6(9) . . ?
C87 C84 C81 112.8(9) . . ?
C86 C84 C85 108.0(10) . . ?
C87 C84 C85 107.4(9) . . ?
C81 C84 C85 110.3(9) . . ?
C90 C88 C83 110.9(7) . . ?
O9 C89 C94 115.9(9) . . ?
O9 C89 C90 121.7(10) . . ?
C94 C89 C90 122.4(10) . . ?
C91 C90 C89 116.6(9) . . ?
C91 C90 C88 120.7(9) . . ?
C89 C90 C88 122.6(9) . . ?
C92 C91 C90 123.7(9) . . ?
C91 C92 C93 116.3(9) . . ?
C91 C92 C95 121.8(9) . . ?
C93 C92 C95 121.8(10) . . ?
C94 C93 C92 123.9(10) . . ?
C89 C94 C93 117.0(9) . . ?
C89 C94 C99 122.6(9) . . ?
C93 C94 C99 120.4(9) . . ?
C97 C95 C96 108.7(10) . . ?
C97 C95 C92 114.4(9) . . ?
C96 C95 C92 109.9(9) . . ?
C97 C95 C98 106.9(10) . . ?
C96 C95 C98 108.2(11) . . ?
C92 C95 C98 108.6(9) . . ?
C94 C99 C101 112.2(8) . . ?
O10 C100 C105 116.2(9) . . ?
O10 C100 C101 122.2(9) . . ?
C105 C100 C101 121.5(9) . . ?
C100 C101 C102 118.0(9) . . ?
C100 C101 C99 124.2(9) . . ?
C102 C101 C99 117.8(9) . . ?
C103 C102 C101 121.9(10) . . ?
C104 C103 C102 117.3(9) . . ?
C104 C103 C106 120.2(10) . . ?
C102 C103 C106 122.5(10) . . ?
C105 C104 C103 122.4(9) . . ?
C100 C105 C104 118.7(9) . . ?
C100 C105 C110 121.1(9) . . ?
C104 C105 C110 119.9(9) . . ?
C107 C106 C103 113.4(10) . . ?
C107 C106 C108 108.8(10) . . ?
C103 C106 C108 108.7(10) . . ?
C107 C106 C109 108.0(10) . . ?
C103 C106 C109 110.4(9) . . ?
C108 C106 C109 107.3(11) . . ?
C105 C110 C112 114.0(8) . . ?
O11 C111 C116 120.9(9) . . ?
O11 C111 C112 119.1(9) . . ?
C116 C111 C112 120.0(10) . . ?
C113 C112 C111 119.7(9) . . ?
C113 C112 C110 119.8(9) . . ?
C111 C112 C110 120.4(9) . . ?
C112 C113 C114 122.7(10) . . ?
C113 C114 C115 114.1(10) . . ?
C113 C114 C117 123.0(9) . . ?
C115 C114 C117 122.8(9) . . ?
C116 C115 C114 124.7(9) . . ?
C115 C116 C111 118.1(9) . . ?
C115 C116 C121 120.7(9) . . ?
C111 C116 C121 121.1(9) . . ?
C114 C117 C120 112.3(10) . . ?
C114 C117 C118 112.4(9) . . ?
C120 C117 C118 108.7(11) . . ?
C114 C117 C11X 113.4(13) . . ?
C114 C117 C11Z 108.5(13) . . ?
C11X C117 C11Z 105.2(17) . . ?
C114 C117 C11Y 114.2(15) . . ?
C11X C117 C11Y 107.7(15) . . ?
C11Z C117 C11Y 107.4(15) . . ?
C114 C117 C119 106.5(10) . . ?
C120 C117 C119 110.7(11) . . ?
C118 C117 C119 106.0(11) . . ?
C123 C121 C116 113.8(8) . . ?
O12 C122 C123 120.5(9) . . ?
O12 C122 C127 116.9(9) . . ?
C123 C122 C127 122.6(9) . . ?
C122 C123 C124 118.5(9) . . ?
C122 C123 C121 121.0(9) . . ?
C124 C123 C121 120.4(9) . . ?
C123 C124 C125 121.2(9) . . ?
C126 C125 C124 118.1(9) . . ?
C126 C125 C128 119.3(10) . . ?
C124 C125 C128 122.6(10) . . ?
C125 C126 C127 122.8(10) . . ?
C122 C127 C126 116.7(9) . . ?
C122 C127 C132 120.0(9) . . ?
C126 C127 C132 123.1(9) . . ?
C131 C128 C129 108.7(9) . . ?
C131 C128 C125 109.2(10) . . ?
C129 C128 C125 112.1(9) . . ?
C131 C128 C130 111.1(10) . . ?
C129 C128 C130 107.6(10) . . ?
C125 C128 C130 108.1(8) . . ?
C127 C132 C68 119.3(9) . . ?
O13 Li1 O14 93.0(8) . . ?
O13 Li1 N1 107.9(9) . . ?
O14 Li1 N1 127.6(11) . . ?
O13 Li1 O6 121.4(11) . . ?
O14 Li1 O6 105.1(9) . . ?
N1 Li1 O6 103.5(9) . . ?
C133 N1 Li1 170.1(11) . . ?
N1 C133 C134 176.9(13) . . ?
N3 Li2 N2X 119.9(12) . . ?
N3 Li2 N5 109.3(11) . . ?
N2X Li2 N5 109.3(12) . . ?
N3 Li2 N4 103.0(11) . . ?
N2X Li2 N4 93.3(10) . . ?
N5 Li2 N4 122.1(12) . . ?
N3 Li2 N6 85.6(14) . . ?
N5 Li2 N6 111.2(14) . . ?
N4 Li2 N6 118.1(14) . . ?
N2 C135 C136 164(6) . . ?
C5X N2X Li2 158(2) . . ?
N2X C5X C6X 173(3) . . ?
C137 N3 Li2 167.2(15) . . ?
N3 C137 C138 179(2) . . ?
C139 N4 Li2 157.0(13) . . ?
N4 C139 C140 178.3(16) . . ?
C141 N5 Li2 165.7(11) . . ?
N5 C141 C142 176.7(12) . . ?
C143 N6 Li2 173(3) . . ?
N6 C143 C144 173(6) . . ?
N7 C145 C146 172(4) . . ?
N8 C147 C148 173(3) . . ?
N9 C149 C150 179(2) . . ?
N10 C151 C152 173(4) . . ?
N11 C153 C154 170(3) . . ?
N12 C155 C156 170(4) . . ?
N13 C157 C158 164(3) . . ?
N13X C15Z C158 167(4) . . ?
N14 C159 C160 178(2) . . ?
N14Y C15Y C160 162(5) . . ?
N15 C161 C162 172(2) . . ?
N15X C16X C162 174(10) . . ?
N16 C163 C164 168(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 V1 O13 Li1 50.6(12) . . . . ?
O1 V1 O13 Li1 -43.8(12) . . . . ?
O8 V1 O13 Li1 142.7(11) . . . . ?
O7 V1 O13 Li1 -129.4(11) . . . . ?
O13 V1 O1 C1 85.7(9) . . . . ?
O2 V1 O1 C1 -14.1(8) . . . . ?
O8 V1 O1 C1 -102.0(8) . . . . ?
O7 V1 O1 C1 176.2(8) . . . . ?
O13 V1 O2 C12 155.8(11) . . . . ?
O1 V1 O2 C12 -91.3(11) . . . . ?
O8 V1 O2 C12 39.3(11) . . . . ?
O7 V1 O2 C12 -24(2) . . . . ?
O14 V2 O3 C23 59.1(9) . . . . ?
O12 V2 O3 C23 159.7(8) . . . . ?
O11 V2 O3 C23 -113.9(8) . . . . ?
O4 V2 O3 C23 -34.0(8) . . . . ?
V1 O1 C1 C6 76.3(12) . . . . ?
V1 O1 C1 C2 -101.7(10) . . . . ?
O1 C1 C2 C3 -174.9(10) . . . . ?
C6 C1 C2 C3 7.1(16) . . . . ?
O1 C1 C2 C66 6.8(15) . . . . ?
C6 C1 C2 C66 -171.3(10) . . . . ?
C1 C2 C3 C4 0.8(19) . . . . ?
C66 C2 C3 C4 179.1(12) . . . . ?
C2 C3 C4 C5 -6(2) . . . . ?
C2 C3 C4 C7 177.1(13) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C7 C4 C5 C6 -179.2(12) . . . . ?
O1 C1 C6 C5 173.0(10) . . . . ?
C2 C1 C6 C5 -9.1(16) . . . . ?
O1 C1 C6 C11 -9.9(15) . . . . ?
C2 C1 C6 C11 168.0(9) . . . . ?
C4 C5 C6 C1 3.2(19) . . . . ?
C4 C5 C6 C11 -173.9(12) . . . . ?
C5 C4 C7 C10 -122.9(18) . . . . ?
C3 C4 C7 C10 53(2) . . . . ?
C5 C4 C7 C8 11(2) . . . . ?
C3 C4 C7 C8 -173.1(17) . . . . ?
C5 C4 C7 C9X 61(2) . . . . ?
C3 C4 C7 C9X -122(2) . . . . ?
C5 C4 C7 C10X -161(2) . . . . ?
C3 C4 C7 C10X 15(3) . . . . ?
C5 C4 C7 C8X -54(2) . . . . ?
C3 C4 C7 C8X 122.2(18) . . . . ?
C5 C4 C7 C9 122.2(16) . . . . ?
C3 C4 C7 C9 -61.4(18) . . . . ?
C1 C6 C11 C13 -96.6(12) . . . . ?
C5 C6 C11 C13 80.4(13) . . . . ?
V1 O2 C12 C13 57.1(14) . . . . ?
V1 O2 C12 C17 -123.5(10) . . . . ?
O2 C12 C13 C14 178.2(9) . . . . ?
C17 C12 C13 C14 -1.1(15) . . . . ?
O2 C12 C13 C11 1.8(14) . . . . ?
C17 C12 C13 C11 -177.5(10) . . . . ?
C6 C11 C13 C12 61.9(13) . . . . ?
C6 C11 C13 C14 -114.3(11) . . . . ?
C12 C13 C14 C15 3.8(17) . . . . ?
C11 C13 C14 C15 -179.8(11) . . . . ?
C13 C14 C15 C16 -2.9(19) . . . . ?
C13 C14 C15 C18 177.6(13) . . . . ?
C14 C15 C16 C17 -0.8(19) . . . . ?
C18 C15 C16 C17 178.8(12) . . . . ?
C13 C12 C17 C16 -2.3(16) . . . . ?
O2 C12 C17 C16 178.4(9) . . . . ?
C13 C12 C17 C22 -177.8(10) . . . . ?
O2 C12 C17 C22 2.9(14) . . . . ?
C15 C16 C17 C12 3.2(18) . . . . ?
C15 C16 C17 C22 178.6(11) . . . . ?
C14 C15 C18 C21 128.3(16) . . . . ?
C16 C15 C18 C21 -51(2) . . . . ?
C14 C15 C18 C19 10(2) . . . . ?
C16 C15 C18 C19 -169.6(13) . . . . ?
C14 C15 C18 C20 -109.6(15) . . . . ?
C16 C15 C18 C20 70.8(17) . . . . ?
C12 C17 C22 C24 -131.8(11) . . . . ?
C16 C17 C22 C24 52.9(16) . . . . ?
V2 O3 C23 C24 -98.0(11) . . . . ?
V2 O3 C23 C28 84.8(11) . . . . ?
O3 C23 C24 C25 176.8(10) . . . . ?
C28 C23 C24 C25 -6.0(17) . . . . ?
O3 C23 C24 C22 -2.7(16) . . . . ?
C28 C23 C24 C22 174.5(10) . . . . ?
C17 C22 C24 C23 -177.3(10) . . . . ?
C17 C22 C24 C25 3.1(18) . . . . ?
C23 C24 C25 C26 2.9(19) . . . . ?
C22 C24 C25 C26 -177.6(12) . . . . ?
C24 C25 C26 C27 1.7(19) . . . . ?
C24 C25 C26 C29 179.4(12) . . . . ?
C25 C26 C27 C28 -3.2(19) . . . . ?
C29 C26 C27 C28 179.1(12) . . . . ?
C26 C27 C28 C23 0.2(19) . . . . ?
C26 C27 C28 C44 177.2(12) . . . . ?
C24 C23 C28 C27 4.6(17) . . . . ?
O3 C23 C28 C27 -178.1(10) . . . . ?
C24 C23 C28 C44 -172.4(11) . . . . ?
O3 C23 C28 C44 4.9(16) . . . . ?
C27 C26 C29 C31 -64.9(18) . . . . ?
C25 C26 C29 C31 117.5(16) . . . . ?
C27 C26 C29 C32X 94(2) . . . . ?
C25 C26 C29 C32X -83(2) . . . . ?
C27 C26 C29 C32 55(2) . . . . ?
C25 C26 C29 C32 -123.1(17) . . . . ?
C27 C26 C29 C30X -136(2) . . . . ?
C25 C26 C29 C30X 47(3) . . . . ?
C27 C26 C29 C30 177.7(15) . . . . ?
C25 C26 C29 C30 0(2) . . . . ?
C27 C26 C29 C31X -20(2) . . . . ?
C25 C26 C29 C31X 162.5(17) . . . . ?
V2 O4 C34 C35 -105.0(11) . . . . ?
V2 O4 C34 C39 75.9(15) . . . . ?
O4 C34 C35 C36 -172.6(10) . . . . ?
C39 C34 C35 C36 6.5(18) . . . . ?
O4 C34 C35 C33 3.4(17) . . . . ?
C39 C34 C35 C33 -177.5(11) . . . . ?
C46 C33 C35 C34 -92.6(14) . . . . ?
C46 C33 C35 C36 83.3(14) . . . . ?
C34 C35 C36 C37 -3.0(17) . . . . ?
C33 C35 C36 C37 -179.0(11) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C35 C36 C37 C40 179.1(11) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C40 C37 C38 C39 -179.0(13) . . . . ?
C37 C38 C39 C34 3(2) . . . . ?
C37 C38 C39 C44 179.9(13) . . . . ?
C35 C34 C39 C38 -6.5(19) . . . . ?
O4 C34 C39 C38 172.6(11) . . . . ?
C35 C34 C39 C44 176.7(12) . . . . ?
O4 C34 C39 C44 -4.2(19) . . . . ?
C38 C37 C40 C43 -122.3(18) . . . . ?
C36 C37 C40 C43 58.1(19) . . . . ?
C38 C37 C40 C41 111.4(16) . . . . ?
C36 C37 C40 C41 -68.2(16) . . . . ?
C38 C37 C40 C42 -5(2) . . . . ?
C36 C37 C40 C42 175.5(12) . . . . ?
C38 C39 C44 C28 -127.0(13) . . . . ?
C34 C39 C44 C28 49.9(18) . . . . ?
C27 C28 C44 C39 85.6(15) . . . . ?
C23 C28 C44 C39 -97.4(14) . . . . ?
C50 C45 C46 C47 -2.6(17) . . . . ?
O5 C45 C46 C47 178.2(10) . . . . ?
C50 C45 C46 C33 -177.3(11) . . . . ?
O5 C45 C46 C33 3.5(17) . . . . ?
C35 C33 C46 C47 -99.1(14) . . . . ?
C35 C33 C46 C45 75.3(15) . . . . ?
C45 C46 C47 C48 3.3(18) . . . . ?
C33 C46 C47 C48 178.0(12) . . . . ?
C46 C47 C48 C49 -3.5(19) . . . . ?
C46 C47 C48 C51 178.2(11) . . . . ?
C47 C48 C49 C50 3.0(18) . . . . ?
C51 C48 C49 C50 -178.6(10) . . . . ?
O5 C45 C50 C49 -178.4(9) . . . . ?
C46 C45 C50 C49 2.4(17) . . . . ?
O5 C45 C50 C55 -1.9(15) . . . . ?
C46 C45 C50 C55 178.9(10) . . . . ?
C48 C49 C50 C45 -2.5(16) . . . . ?
C48 C49 C50 C55 -179.0(10) . . . . ?
C47 C48 C51 C53 121.6(15) . . . . ?
C49 C48 C51 C53 -56.7(17) . . . . ?
C47 C48 C51 C52 -114.1(15) . . . . ?
C49 C48 C51 C52 67.6(17) . . . . ?
C47 C48 C51 C54 1.7(18) . . . . ?
C49 C48 C51 C54 -176.6(12) . . . . ?
C45 C50 C55 C57 91.8(12) . . . . ?
C49 C50 C55 C57 -91.8(12) . . . . ?
Li1 O6 C56 C61 -51.6(16) . . . . ?
Li1 O6 C56 C57 130.1(12) . . . . ?
C61 C56 C57 C58 4.5(17) . . . . ?
O6 C56 C57 C58 -177.2(10) . . . . ?
C61 C56 C57 C55 -170.5(11) . . . . ?
O6 C56 C57 C55 7.8(18) . . . . ?
C50 C55 C57 C58 93.5(13) . . . . ?
C50 C55 C57 C56 -91.6(14) . . . . ?
C56 C57 C58 C59 -0.4(19) . . . . ?
C55 C57 C58 C59 174.9(12) . . . . ?
C57 C58 C59 C60 -3.7(19) . . . . ?
C57 C58 C59 C62 178.2(12) . . . . ?
C58 C59 C60 C61 4.2(18) . . . . ?
C62 C59 C60 C61 -177.8(12) . . . . ?
O6 C56 C61 C60 177.6(10) . . . . ?
C57 C56 C61 C60 -4.1(17) . . . . ?
O6 C56 C61 C66 -12.5(16) . . . . ?
C57 C56 C61 C66 165.8(10) . . . . ?
C59 C60 C61 C56 -0.5(18) . . . . ?
C59 C60 C61 C66 -170.8(11) . . . . ?
C58 C59 C62 C65 171.9(13) . . . . ?
C60 C59 C62 C65 -6(2) . . . . ?
C58 C59 C62 C64 47.3(18) . . . . ?
C60 C59 C62 C64 -130.6(14) . . . . ?
C58 C59 C62 C63 -70.7(15) . . . . ?
C60 C59 C62 C63 111.4(14) . . . . ?
C3 C2 C66 C61 -26.0(15) . . . . ?
C1 C2 C66 C61 152.2(10) . . . . ?
C56 C61 C66 C2 -79.8(13) . . . . ?
C60 C61 C66 C2 90.2(12) . . . . ?
O13 V1 O8 C78 59.5(8) . . . . ?
O2 V1 O8 C78 158.3(7) . . . . ?
O1 V1 O8 C78 -112.6(7) . . . . ?
O7 V1 O8 C78 -31.7(7) . . . . ?
O14 V2 O11 C111 94.0(8) . . . . ?
O12 V2 O11 C111 -7.4(8) . . . . ?
O3 V2 O11 C111 -92.9(8) . . . . ?
O4 V2 O11 C111 -174.5(8) . . . . ?
O14 V2 O12 C122 150.6(10) . . . . ?
O11 V2 O12 C122 -96.0(10) . . . . ?
O3 V2 O12 C122 36.9(10) . . . . ?
O4 V2 O12 C122 -33(2) . . . . ?
V1 O8 C78 C68 -97.3(9) . . . . ?
V1 O8 C78 C72 85.9(10) . . . . ?
O8 C78 C68 C69 -179.5(9) . . . . ?
C72 C78 C68 C69 -2.8(15) . . . . ?
O8 C78 C68 C132 2.1(13) . . . . ?
C72 C78 C68 C132 178.8(9) . . . . ?
C78 C68 C69 C70 0.9(15) . . . . ?
C132 C68 C69 C70 179.2(10) . . . . ?
C68 C69 C70 C71 1.2(16) . . . . ?
C68 C69 C70 C73 -179.6(10) . . . . ?
C69 C70 C71 C72 -1.5(16) . . . . ?
C73 C70 C71 C72 179.3(10) . . . . ?
C70 C71 C72 C78 -0.3(15) . . . . ?
C70 C71 C72 C77 177.4(9) . . . . ?
C68 C78 C72 C71 2.5(14) . . . . ?
O8 C78 C72 C71 179.2(8) . . . . ?
C68 C78 C72 C77 -175.3(9) . . . . ?
O8 C78 C72 C77 1.4(14) . . . . ?
C69 C70 C73 C74 -9.4(16) . . . . ?
C71 C70 C73 C74 169.7(11) . . . . ?
C69 C70 C73 C75 113.3(12) . . . . ?
C71 C70 C73 C75 -67.6(13) . . . . ?
C69 C70 C73 C76 -127.1(11) . . . . ?
C71 C70 C73 C76 52.0(13) . . . . ?
C71 C72 C77 C79 84.3(12) . . . . ?
C78 C72 C77 C79 -98.0(11) . . . . ?
V1 O7 C67 C83 -105.2(10) . . . . ?
V1 O7 C67 C79 80.2(10) . . . . ?
O7 C67 C79 C80 176.0(8) . . . . ?
C83 C67 C79 C80 1.6(14) . . . . ?
O7 C67 C79 C77 -7.6(13) . . . . ?
C83 C67 C79 C77 178.0(9) . . . . ?
C72 C77 C79 C80 -131.1(10) . . . . ?
C72 C77 C79 C67 52.5(12) . . . . ?
C67 C79 C80 C81 -0.3(14) . . . . ?
C77 C79 C80 C81 -176.7(9) . . . . ?
C79 C80 C81 C82 0.1(14) . . . . ?
C79 C80 C81 C84 178.9(9) . . . . ?
C80 C81 C82 C83 -1.3(14) . . . . ?
C84 C81 C82 C83 180.0(9) . . . . ?
O7 C67 C83 C82 -177.2(8) . . . . ?
C79 C67 C83 C82 -2.6(14) . . . . ?
O7 C67 C83 C88 1.8(13) . . . . ?
C79 C67 C83 C88 176.4(8) . . . . ?
C81 C82 C83 C67 2.5(14) . . . . ?
C81 C82 C83 C88 -176.5(9) . . . . ?
C82 C81 C84 C86 105.3(12) . . . . ?
C80 C81 C84 C86 -73.5(13) . . . . ?
C82 C81 C84 C87 -16.4(14) . . . . ?
C80 C81 C84 C87 164.8(9) . . . . ?
C82 C81 C84 C85 -136.6(10) . . . . ?
C80 C81 C84 C85 44.7(14) . . . . ?
C67 C83 C88 C90 -96.3(10) . . . . ?
C82 C83 C88 C90 82.7(11) . . . . ?
O9 C89 C90 C91 178.5(8) . . . . ?
C94 C89 C90 C91 -1.7(14) . . . . ?
O9 C89 C90 C88 2.2(14) . . . . ?
C94 C89 C90 C88 -178.0(9) . . . . ?
C83 C88 C90 C91 -96.1(10) . . . . ?
C83 C88 C90 C89 80.0(11) . . . . ?
C89 C90 C91 C92 0.3(14) . . . . ?
C88 C90 C91 C92 176.7(9) . . . . ?
C90 C91 C92 C93 0.8(14) . . . . ?
C90 C91 C92 C95 -175.9(9) . . . . ?
C91 C92 C93 C94 -0.7(14) . . . . ?
C95 C92 C93 C94 176.0(9) . . . . ?
O9 C89 C94 C93 -178.4(8) . . . . ?
C90 C89 C94 C93 1.8(14) . . . . ?
O9 C89 C94 C99 2.7(13) . . . . ?
C90 C89 C94 C99 -177.1(8) . . . . ?
C92 C93 C94 C89 -0.6(14) . . . . ?
C92 C93 C94 C99 178.4(9) . . . . ?
C91 C92 C95 C97 -9.0(15) . . . . ?
C93 C92 C95 C97 174.5(10) . . . . ?
C91 C92 C95 C96 113.5(12) . . . . ?
C93 C92 C95 C96 -63.0(14) . . . . ?
C91 C92 C95 C98 -128.3(11) . . . . ?
C93 C92 C95 C98 55.2(13) . . . . ?
C89 C94 C99 C101 85.2(11) . . . . ?
C93 C94 C99 C101 -93.6(11) . . . . ?
O10 C100 C101 C102 -179.4(9) . . . . ?
C105 C100 C101 C102 3.3(15) . . . . ?
O10 C100 C101 C99 0.8(15) . . . . ?
C105 C100 C101 C99 -176.6(9) . . . . ?
C94 C99 C101 C100 -93.6(12) . . . . ?
C94 C99 C101 C102 86.5(11) . . . . ?
C100 C101 C102 C103 0.8(15) . . . . ?
C99 C101 C102 C103 -179.4(9) . . . . ?
C101 C102 C103 C104 -3.8(15) . . . . ?
C101 C102 C103 C106 177.5(10) . . . . ?
C102 C103 C104 C105 3.0(15) . . . . ?
C106 C103 C104 C105 -178.2(10) . . . . ?
O10 C100 C105 C104 178.5(8) . . . . ?
C101 C100 C105 C104 -4.0(15) . . . . ?
O10 C100 C105 C110 -7.1(14) . . . . ?
C101 C100 C105 C110 170.4(9) . . . . ?
C103 C104 C105 C100 0.8(15) . . . . ?
C103 C104 C105 C110 -173.7(9) . . . . ?
C104 C103 C106 C107 179.1(10) . . . . ?
C102 C103 C106 C107 -2.2(16) . . . . ?
C104 C103 C106 C108 58.0(13) . . . . ?
C102 C103 C106 C108 -123.3(12) . . . . ?
C104 C103 C106 C109 -59.5(14) . . . . ?
C102 C103 C106 C109 119.2(12) . . . . ?
C100 C105 C110 C112 -74.8(12) . . . . ?
C104 C105 C110 C112 99.5(10) . . . . ?
V2 O11 C111 C116 74.4(11) . . . . ?
V2 O11 C111 C112 -109.4(9) . . . . ?
O11 C111 C112 C113 -168.3(8) . . . . ?
C116 C111 C112 C113 7.9(14) . . . . ?
O11 C111 C112 C110 13.6(13) . . . . ?
C116 C111 C112 C110 -170.2(8) . . . . ?
C105 C110 C112 C113 -32.5(12) . . . . ?
C105 C110 C112 C111 145.6(9) . . . . ?
C111 C112 C113 C114 -1.0(14) . . . . ?
C110 C112 C113 C114 177.1(8) . . . . ?
C112 C113 C114 C115 -4.8(13) . . . . ?
C112 C113 C114 C117 172.0(9) . . . . ?
C113 C114 C115 C116 4.3(14) . . . . ?
C117 C114 C115 C116 -172.6(9) . . . . ?
C114 C115 C116 C111 2.2(14) . . . . ?
C114 C115 C116 C121 -175.0(9) . . . . ?
O11 C111 C116 C115 167.8(9) . . . . ?
C112 C111 C116 C115 -8.4(14) . . . . ?
O11 C111 C116 C121 -15.1(14) . . . . ?
C112 C111 C116 C121 168.8(9) . . . . ?
C113 C114 C117 C120 132.3(11) . . . . ?
C115 C114 C117 C120 -51.1(14) . . . . ?
C113 C114 C117 C118 9.3(15) . . . . ?
C115 C114 C117 C118 -174.1(10) . . . . ?
C113 C114 C117 C11X -178.7(15) . . . . ?
C115 C114 C117 C11X -2.1(18) . . . . ?
C113 C114 C117 C11Z 64.9(16) . . . . ?
C115 C114 C117 C11Z -118.5(15) . . . . ?
C113 C114 C117 C11Y -54.8(17) . . . . ?
C115 C114 C117 C11Y 121.8(16) . . . . ?
C113 C114 C117 C119 -106.4(11) . . . . ?
C115 C114 C117 C119 70.2(12) . . . . ?
C115 C116 C121 C123 86.2(12) . . . . ?
C111 C116 C121 C123 -90.9(11) . . . . ?
V2 O12 C122 C123 57.7(15) . . . . ?
V2 O12 C122 C127 -121.8(10) . . . . ?
O12 C122 C123 C124 179.4(9) . . . . ?
C127 C122 C123 C124 -1.1(16) . . . . ?
O12 C122 C123 C121 2.2(15) . . . . ?
C127 C122 C123 C121 -178.3(10) . . . . ?
C116 C121 C123 C122 60.7(13) . . . . ?
C116 C121 C123 C124 -116.5(11) . . . . ?
C122 C123 C124 C125 2.2(16) . . . . ?
C121 C123 C124 C125 179.5(10) . . . . ?
C123 C124 C125 C126 -0.4(16) . . . . ?
C123 C124 C125 C128 177.6(10) . . . . ?
C124 C125 C126 C127 -2.8(17) . . . . ?
C128 C125 C126 C127 179.2(10) . . . . ?
O12 C122 C127 C126 177.6(9) . . . . ?
C123 C122 C127 C126 -1.9(16) . . . . ?
O12 C122 C127 C132 2.1(15) . . . . ?
C123 C122 C127 C132 -177.4(10) . . . . ?
C125 C126 C127 C122 3.8(16) . . . . ?
C125 C126 C127 C132 179.2(10) . . . . ?
C126 C125 C128 C131 64.2(13) . . . . ?
C124 C125 C128 C131 -113.7(12) . . . . ?
C126 C125 C128 C129 -175.2(10) . . . . ?
C124 C125 C128 C129 6.9(16) . . . . ?
C126 C125 C128 C130 -56.8(14) . . . . ?
C124 C125 C128 C130 125.3(12) . . . . ?
C122 C127 C132 C68 -131.7(10) . . . . ?
C126 C127 C132 C68 53.1(15) . . . . ?
C69 C68 C132 C127 7.0(15) . . . . ?
C78 C68 C132 C127 -174.6(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O14 0.84 2.82 2.941(10) 90.2 .
O9 H9 O13 0.84(2) 2.64(10) 3.143(10) 120(9) .
O9 H9 O7 0.84(2) 1.81(4) 2.620(9) 161(12) .
O10 H10 O9 0.84 1.90 2.729(9) 170.1 .

_refine_diff_density_max         0.724
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.073

_shelxl_version_number           2014/6

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3.2MeCN
_database_code_depnum_ccdc_archive 'CCDC 950039'

_audit_update_record             
;
2014-10-07 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H46 Li N2 O5 V, C2 H3 N'
_chemical_formula_sum            'C39 H49 Li N3 O5 V'
_chemical_formula_weight         697.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0813(7)
_cell_length_b                   12.7544(8)
_cell_length_c                   14.2206(10)
_cell_angle_alpha                90.879(6)
_cell_angle_beta                 94.563(7)
_cell_angle_gamma                117.961(8)
_cell_volume                     1925.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17203
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.301
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_reflns_number            20767
_diffrn_reflns_sigmaI/netI       0.1097
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.200
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             6765
_reflns_number_gt                4354
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 The reflections were merged according to the crystal class
 for structure refinement and the calculation of statistics.
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b10 (Rigaku, 20112)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b10 (Rigaku, 20112)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b10 (Rigaku, 20112)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0956P)²+1.7325P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6765
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.1815
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.27505(6) 0.62393(6) 0.08432(5) 0.0301(2) Uani 1 1 d D . .
O1 O 0.3557(2) 0.7851(2) 0.0877(2) 0.0312(7) Uani 1 1 d D . .
O2 O 0.2858(2) 0.5809(2) 0.2044(2) 0.0293(7) Uani 1 1 d D . .
O3 O 0.4644(3) 0.3529(3) 0.0975(2) 0.0344(7) Uani 1 1 d D . .
H3 H 0.508(5) 0.346(5) 0.061(4) 0.052(17) Uiso 1 1 d D . .
O4 O 0.1272(2) 0.5711(3) 0.0395(2) 0.0340(7) Uani 1 1 d D . .
O5 O 0.3520(2) 0.5803(2) 0.0206(2) 0.0325(7) Uani 1 1 d D . .
C1 C 0.4853(4) 0.8470(3) 0.1005(3) 0.0280(10) Uani 1 1 d D . .
C2 C 0.5524(4) 0.8866(3) 0.0201(3) 0.0283(9) Uani 1 1 d D . .
C3 C 0.6828(4) 0.9609(4) 0.0364(3) 0.0312(10) Uani 1 1 d D . .
H3A H 0.7294 0.9898 -0.0166 0.037 Uiso 1 1 calc R . .
C4 C 0.7469(4) 0.9942(4) 0.1259(3) 0.0349(11) Uani 1 1 d D . .
C5 C 0.6782(4) 0.9465(4) 0.2021(3) 0.0324(10) Uani 1 1 d D . .
H5 H 0.7209 0.9653 0.2640 0.039 Uiso 1 1 calc R . .
C6 C 0.5473(4) 0.8712(3) 0.1907(3) 0.0284(10) Uani 1 1 d D . .
C7 C 0.8907(4) 1.0738(4) 0.1397(4) 0.0441(12) Uani 1 1 d D . .
C8 C 0.9346(5) 1.1626(7) 0.0646(5) 0.097(3) Uani 1 1 d D . .
H8A H 0.8955 1.2145 0.0685 0.145 Uiso 1 1 calc R . .
H8B H 0.9105 1.1204 0.0022 0.145 Uiso 1 1 calc R . .
H8C H 1.0264 1.2108 0.0742 0.145 Uiso 1 1 calc R . .
C9 C 0.9333(5) 1.1380(6) 0.2362(5) 0.079(2) Uani 1 1 d D . .
H9A H 1.0247 1.1893 0.2418 0.119 Uiso 1 1 calc R . .
H9B H 0.9116 1.0798 0.2848 0.119 Uiso 1 1 calc R . .
H9C H 0.8913 1.1867 0.2447 0.119 Uiso 1 1 calc R . .
C10 C 0.9514(5) 0.9919(6) 0.1331(6) 0.090(2) Uani 1 1 d D . .
H10A H 1.0431 1.0403 0.1364 0.134 Uiso 1 1 calc R . .
H10B H 0.9204 0.9441 0.0731 0.134 Uiso 1 1 calc R . .
H10C H 0.9294 0.9393 0.1857 0.134 Uiso 1 1 calc R . .
C11 C 0.4799(4) 0.8134(4) 0.2764(3) 0.0318(10) Uani 1 1 d D . .
H11A H 0.3906 0.7953 0.2661 0.038 Uiso 1 1 calc R . .
H11B H 0.5193 0.8689 0.3329 0.038 Uiso 1 1 calc R . .
C12 C 0.3937(3) 0.5898(4) 0.2516(3) 0.0275(9) Uani 1 1 d D . .
C13 C 0.4876(4) 0.6989(4) 0.2926(3) 0.0278(9) Uani 1 1 d D . .
C14 C 0.5914(4) 0.7024(4) 0.3451(3) 0.0292(10) Uani 1 1 d D . .
H14 H 0.6530 0.7757 0.3760 0.035 Uiso 1 1 calc R . .
C15 C 0.6080(4) 0.6017(4) 0.3541(3) 0.0292(10) Uani 1 1 d D . .
C16 C 0.5152(4) 0.4957(4) 0.3110(3) 0.0283(9) Uani 1 1 d D . .
H16 H 0.5250 0.4264 0.3167 0.034 Uiso 1 1 calc R . .
C17 C 0.4073(3) 0.4863(3) 0.2595(3) 0.0264(9) Uani 1 1 d D . .
C18 C 0.7255(4) 0.6113(4) 0.4130(3) 0.0334(10) Uani 1 1 d D . .
C19 C 0.8470(5) 0.7201(6) 0.3835(5) 0.0708(18) Uani 1 1 d D . .
H19A H 0.8410 0.7933 0.3941 0.106 Uiso 1 1 calc R . .
H19B H 0.8547 0.7091 0.3164 0.106 Uiso 1 1 calc R . .
H19C H 0.9212 0.7259 0.4215 0.106 Uiso 1 1 calc R . .
C20 C 0.7178(6) 0.6342(6) 0.5148(4) 0.0686(18) Uani 1 1 d D . .
H20A H 0.6549 0.5612 0.5399 0.103 Uiso 1 1 calc R . .
H20B H 0.6934 0.6969 0.5214 0.103 Uiso 1 1 calc R . .
H20C H 0.8001 0.6594 0.5502 0.103 Uiso 1 1 calc R . .
C21 C 0.7451(5) 0.5059(6) 0.3957(5) 0.0713(19) Uani 1 1 d D . .
H21A H 0.8260 0.5203 0.4283 0.107 Uiso 1 1 calc R . .
H21B H 0.7454 0.4926 0.3277 0.107 Uiso 1 1 calc R . .
H21C H 0.6769 0.4356 0.4196 0.107 Uiso 1 1 calc R . .
C22 C 0.3042(4) 0.3711(3) 0.2126(3) 0.0295(10) Uani 1 1 d D . .
H22A H 0.2875 0.3845 0.1458 0.035 Uiso 1 1 calc R . .
H22B H 0.2264 0.3498 0.2435 0.035 Uiso 1 1 calc R . .
C23 C 0.4116(4) 0.2585(4) 0.1532(3) 0.0289(9) Uani 1 1 d D . .
C24 C 0.3310(4) 0.2664(4) 0.2151(3) 0.0298(10) Uani 1 1 d D . .
C25 C 0.2774(4) 0.1768(4) 0.2766(3) 0.0291(10) Uani 1 1 d D . .
H25 H 0.2241 0.1828 0.3197 0.035 Uiso 1 1 calc R . .
C26 C 0.2982(4) 0.0784(4) 0.2783(3) 0.0310(10) Uani 1 1 d D . .
C27 C 0.3759(4) 0.0729(4) 0.2129(3) 0.0314(10) Uani 1 1 d D . .
H27 H 0.3900 0.0057 0.2111 0.038 Uiso 1 1 calc R . .
C28 C 0.4334(4) 0.1606(4) 0.1506(3) 0.0315(10) Uani 1 1 d D . .
C29 C 0.2431(4) -0.0192(4) 0.3485(3) 0.0363(11) Uani 1 1 d D . .
C30 C 0.3518(5) -0.0151(4) 0.4154(4) 0.0455(12) Uani 1 1 d D . .
H30A H 0.3182 -0.0796 0.4586 0.068 Uiso 1 1 calc R . .
H30B H 0.3947 0.0615 0.4519 0.068 Uiso 1 1 calc R . .
H30C H 0.4118 -0.0247 0.3783 0.068 Uiso 1 1 calc R . .
C31 C 0.1705(4) -0.1410(4) 0.2948(4) 0.0443(12) Uani 1 1 d D . .
H31A H 0.0993 -0.1439 0.2545 0.067 Uiso 1 1 calc R . .
H31B H 0.1391 -0.2033 0.3400 0.067 Uiso 1 1 calc R . .
H31C H 0.2266 -0.1539 0.2555 0.067 Uiso 1 1 calc R . .
C32 C 0.1536(5) -0.0013(4) 0.4097(4) 0.0471(13) Uani 1 1 d D . .
H32A H 0.0841 -0.0015 0.3690 0.071 Uiso 1 1 calc R . .
H32B H 0.1997 0.0750 0.4465 0.071 Uiso 1 1 calc R . .
H32C H 0.1199 -0.0659 0.4528 0.071 Uiso 1 1 calc R . .
C33 C 0.5134(4) 0.1477(4) 0.0785(3) 0.0322(10) Uani 1 1 d D . .
H33A H 0.5917 0.2241 0.0779 0.039 Uiso 1 1 calc R . .
H33B H 0.5376 0.0866 0.0984 0.039 Uiso 1 1 calc R . .
Li1 Li -0.0414(7) 0.5341(7) 0.0751(6) 0.0417(19) Uani 1 1 d D . .
N1 N -0.1210(4) 0.6399(4) 0.0985(3) 0.0464(10) Uani 1 1 d D . .
C34 C -0.2087(4) 0.6511(4) 0.1030(3) 0.0383(11) Uani 1 1 d D . .
C35 C -0.3215(4) 0.6640(4) 0.1091(3) 0.0405(11) Uani 1 1 d D . .
H35A H -0.3961 0.5859 0.0979 0.061 Uiso 1 1 calc R . .
H35B H -0.3250 0.7172 0.0614 0.061 Uiso 1 1 calc R . .
H35C H -0.3192 0.6974 0.1722 0.061 Uiso 1 1 calc R . .
N2 N -0.0315(5) 0.4802(5) 0.2077(4) 0.0646(14) Uani 1 1 d D . .
C36 C 0.0277(5) 0.4995(5) 0.2799(4) 0.0548(14) Uani 1 1 d D . .
C37 C 0.0991(5) 0.5245(5) 0.3682(4) 0.0586(15) Uani 1 1 d D . .
H37A H 0.1842 0.5377 0.3591 0.088 Uiso 1 1 calc R . .
H37B H 0.0588 0.4572 0.4080 0.088 Uiso 1 1 calc R . .
H37C H 0.1042 0.5961 0.3991 0.088 Uiso 1 1 calc R . .
N3 N 0.8653(5) 0.2816(5) 0.4483(4) 0.0705(14) Uani 1 1 d D . .
C38 C 0.7830(5) 0.2528(5) 0.3891(4) 0.0580(15) Uani 1 1 d D . .
C39 C 0.6841(5) 0.2200(5) 0.3088(5) 0.0699(19) Uani 1 1 d D . .
H39A H 0.7172 0.2759 0.2591 0.105 Uiso 1 1 calc R . .
H39B H 0.6109 0.2234 0.3308 0.105 Uiso 1 1 calc R . .
H39C H 0.6588 0.1392 0.2836 0.105 Uiso 1 1 calc R . .


_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
V1 O5 1.612(3) . ?
V1 O4 1.652(3) . ?
V1 O1 1.814(3) . ?
V1 O2 1.816(3) . ?
V1 Li1 3.267(8) 2_565 ?
O1 C1 1.378(4) . ?
O2 C12 1.372(4) . ?
O3 C23 1.369(5) . ?
O4 Li1 1.972(8) 2_565 ?
O4 Li1 1.973(8) . ?
C1 C6 1.386(6) . ?
C1 C2 1.414(6) . ?
C2 C3 1.403(5) . ?
C2 C33 1.506(6) 2_665 ?
C3 C4 1.385(6) . ?
C4 C5 1.387(6) . ?
C4 C7 1.540(6) . ?
C5 C6 1.408(5) . ?
C6 C11 1.520(6) . ?
C7 C8 1.506(8) . ?
C7 C9 1.509(8) . ?
C7 C10 1.538(7) . ?
C11 C13 1.526(5) . ?
C12 C13 1.398(6) . ?
C12 C17 1.410(5) . ?
C13 C14 1.388(5) . ?
C14 C15 1.396(6) . ?
C15 C16 1.379(6) . ?
C15 C18 1.542(5) . ?
C16 C17 1.395(5) . ?
C17 C22 1.509(6) . ?
C18 C20 1.491(7) . ?
C18 C21 1.491(7) . ?
C18 C19 1.569(7) . ?
C22 C24 1.515(5) . ?
C23 C28 1.392(5) . ?
C23 C24 1.399(6) . ?
C24 C25 1.385(6) . ?
C25 C26 1.391(6) . ?
C26 C27 1.395(6) . ?
C26 C29 1.534(6) . ?
C27 C28 1.385(6) . ?
C28 C33 1.521(6) . ?
C29 C31 1.532(7) . ?
C29 C32 1.534(6) . ?
C29 C30 1.540(6) . ?
C33 C2 1.506(6) 2_665 ?
Li1 O4 1.972(8) 2_565 ?
Li1 N1 2.028(9) . ?
Li1 N2 2.031(10) . ?
Li1 Li1 2.722(16) 2_565 ?
Li1 V1 3.267(8) 2_565 ?
N1 C34 1.141(5) . ?
C34 C35 1.455(6) . ?
N2 C36 1.156(7) . ?
C36 C37 1.408(8) . ?
N3 C38 1.161(7) . ?
C38 C39 1.485(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
O5 V1 O4 111.55(15) . . ?
O5 V1 O1 106.49(14) . . ?
O4 V1 O1 110.49(13) . . ?
O5 V1 O2 109.12(13) . . ?
O4 V1 O2 111.66(14) . . ?
O1 V1 O2 107.32(13) . . ?
O5 V1 Li1 83.36(17) . 2_565 ?
O4 V1 Li1 28.19(17) . 2_565 ?
O1 V1 Li1 121.56(17) . 2_565 ?
O2 V1 Li1 123.74(17) . 2_565 ?
C1 O1 V1 120.3(2) . . ?
C12 O2 V1 124.2(2) . . ?
V1 O4 Li1 128.5(3) . 2_565 ?
V1 O4 Li1 141.9(3) . . ?
Li1 O4 Li1 87.2(4) 2_565 . ?
O1 C1 C6 120.1(4) . . ?
O1 C1 C2 118.6(4) . . ?
C6 C1 C2 121.3(4) . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 C33 121.5(4) . 2_665 ?
C1 C2 C33 121.5(4) . 2_665 ?
C4 C3 C2 123.3(4) . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C7 121.2(4) . . ?
C5 C4 C7 121.2(4) . . ?
C4 C5 C6 122.1(4) . . ?
C1 C6 C5 118.5(4) . . ?
C1 C6 C11 122.2(4) . . ?
C5 C6 C11 119.2(4) . . ?
C8 C7 C9 109.7(5) . . ?
C8 C7 C10 109.5(5) . . ?
C9 C7 C10 107.2(5) . . ?
C8 C7 C4 111.2(4) . . ?
C9 C7 C4 111.8(4) . . ?
C10 C7 C4 107.3(4) . . ?
C6 C11 C13 110.0(3) . . ?
O2 C12 C13 120.8(3) . . ?
O2 C12 C17 118.8(3) . . ?
C13 C12 C17 120.4(4) . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 C11 120.3(4) . . ?
C12 C13 C11 120.8(4) . . ?
C13 C14 C15 122.1(4) . . ?
C16 C15 C14 117.7(4) . . ?
C16 C15 C18 122.6(4) . . ?
C14 C15 C18 119.7(4) . . ?
C15 C16 C17 122.7(4) . . ?
C16 C17 C12 118.2(4) . . ?
C16 C17 C22 123.5(3) . . ?
C12 C17 C22 118.4(3) . . ?
C20 C18 C21 112.8(5) . . ?
C20 C18 C15 109.5(4) . . ?
C21 C18 C15 112.4(4) . . ?
C20 C18 C19 106.9(5) . . ?
C21 C18 C19 105.1(4) . . ?
C15 C18 C19 110.0(4) . . ?
C17 C22 C24 115.6(3) . . ?
O3 C23 C28 124.4(4) . . ?
O3 C23 C24 114.7(4) . . ?
C28 C23 C24 120.9(4) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 C22 122.0(4) . . ?
C23 C24 C22 119.6(4) . . ?
C24 C25 C26 122.9(4) . . ?
C25 C26 C27 116.3(4) . . ?
C25 C26 C29 123.4(4) . . ?
C27 C26 C29 120.3(4) . . ?
C28 C27 C26 123.3(4) . . ?
C27 C28 C23 118.0(4) . . ?
C27 C28 C33 121.0(4) . . ?
C23 C28 C33 120.9(4) . . ?
C31 C29 C32 108.5(4) . . ?
C31 C29 C26 109.9(4) . . ?
C32 C29 C26 112.2(4) . . ?
C31 C29 C30 110.1(4) . . ?
C32 C29 C30 107.4(4) . . ?
C26 C29 C30 108.7(4) . . ?
C2 C33 C28 113.4(3) 2_665 . ?
O4 Li1 O4 92.8(4) 2_565 . ?
O4 Li1 N1 109.9(4) 2_565 . ?
O4 Li1 N1 131.4(4) . . ?
O4 Li1 N2 125.8(5) 2_565 . ?
O4 Li1 N2 100.4(4) . . ?
N1 Li1 N2 99.6(4) . . ?
O4 Li1 Li1 46.4(3) 2_565 2_565 ?
O4 Li1 Li1 46.4(2) . 2_565 ?
N1 Li1 Li1 136.6(6) . 2_565 ?
N2 Li1 Li1 123.7(5) . 2_565 ?
O4 Li1 V1 23.31(13) 2_565 2_565 ?
O4 Li1 V1 115.3(3) . 2_565 ?
N1 Li1 V1 89.3(3) . 2_565 ?
N2 Li1 V1 122.3(4) . 2_565 ?
Li1 Li1 V1 69.1(3) 2_565 2_565 ?
C34 N1 Li1 149.9(4) . . ?
N1 C34 C35 179.3(5) . . ?
C36 N2 Li1 146.4(5) . . ?
N2 C36 C37 179.0(6) . . ?
N3 C38 C39 176.2(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 V1 O1 C1 -43.0(3) . . . . ?
O4 V1 O1 C1 -164.3(3) . . . . ?
O2 V1 O1 C1 73.8(3) . . . . ?
Li1 V1 O1 C1 -135.3(3) 2_565 . . . ?
O5 V1 O2 C12 41.7(3) . . . . ?
O4 V1 O2 C12 165.5(3) . . . . ?
O1 V1 O2 C12 -73.3(3) . . . . ?
Li1 V1 O2 C12 136.5(3) 2_565 . . . ?
O5 V1 O4 Li1 0.8(4) . . . 2_565 ?
O1 V1 O4 Li1 119.0(4) . . . 2_565 ?
O2 V1 O4 Li1 -121.6(4) . . . 2_565 ?
O5 V1 O4 Li1 156.9(5) . . . . ?
O1 V1 O4 Li1 -84.8(5) . . . . ?
O2 V1 O4 Li1 34.5(5) . . . . ?
Li1 V1 O4 Li1 156.1(5) 2_565 . . . ?
V1 O1 C1 C6 -83.4(4) . . . . ?
V1 O1 C1 C2 97.7(4) . . . . ?
O1 C1 C2 C3 172.8(3) . . . . ?
C6 C1 C2 C3 -6.1(6) . . . . ?
O1 C1 C2 C33 -6.2(5) . . . 2_665 ?
C6 C1 C2 C33 175.0(3) . . . 2_665 ?
C1 C2 C3 C4 1.2(6) . . . . ?
C33 C2 C3 C4 -179.8(4) 2_665 . . . ?
C2 C3 C4 C5 3.0(6) . . . . ?
C2 C3 C4 C7 178.7(4) . . . . ?
C3 C4 C5 C6 -2.8(6) . . . . ?
C7 C4 C5 C6 -178.4(4) . . . . ?
O1 C1 C6 C5 -172.5(3) . . . . ?
C2 C1 C6 C5 6.3(6) . . . . ?
O1 C1 C6 C11 11.2(5) . . . . ?
C2 C1 C6 C11 -169.9(3) . . . . ?
C4 C5 C6 C1 -1.8(6) . . . . ?
C4 C5 C6 C11 174.6(4) . . . . ?
C3 C4 C7 C8 34.1(7) . . . . ?
C5 C4 C7 C8 -150.4(5) . . . . ?
C3 C4 C7 C9 157.2(5) . . . . ?
C5 C4 C7 C9 -27.4(6) . . . . ?
C3 C4 C7 C10 -85.6(6) . . . . ?
C5 C4 C7 C10 89.9(6) . . . . ?
C1 C6 C11 C13 91.2(4) . . . . ?
C5 C6 C11 C13 -85.1(4) . . . . ?
V1 O2 C12 C13 79.4(4) . . . . ?
V1 O2 C12 C17 -101.9(4) . . . . ?
O2 C12 C13 C14 175.7(4) . . . . ?
C17 C12 C13 C14 -3.1(6) . . . . ?
O2 C12 C13 C11 -7.3(6) . . . . ?
C17 C12 C13 C11 174.0(4) . . . . ?
C6 C11 C13 C14 85.9(5) . . . . ?
C6 C11 C13 C12 -91.1(4) . . . . ?
C12 C13 C14 C15 3.4(6) . . . . ?
C11 C13 C14 C15 -173.7(4) . . . . ?
C13 C14 C15 C16 -2.0(6) . . . . ?
C13 C14 C15 C18 179.8(4) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C18 C15 C16 C17 178.4(4) . . . . ?
C15 C16 C17 C12 0.0(6) . . . . ?
C15 C16 C17 C22 -179.5(4) . . . . ?
O2 C12 C17 C16 -177.3(4) . . . . ?
C13 C12 C17 C16 1.4(6) . . . . ?
O2 C12 C17 C22 2.2(6) . . . . ?
C13 C12 C17 C22 -179.0(4) . . . . ?
C16 C15 C18 C20 -109.8(5) . . . . ?
C14 C15 C18 C20 68.3(5) . . . . ?
C16 C15 C18 C21 16.3(6) . . . . ?
C14 C15 C18 C21 -165.5(5) . . . . ?
C16 C15 C18 C19 133.0(5) . . . . ?
C14 C15 C18 C19 -48.9(6) . . . . ?
C16 C17 C22 C24 -6.7(6) . . . . ?
C12 C17 C22 C24 173.8(4) . . . . ?
O3 C23 C24 C25 -177.5(4) . . . . ?
C28 C23 C24 C25 2.8(6) . . . . ?
O3 C23 C24 C22 2.8(5) . . . . ?
C28 C23 C24 C22 -176.9(4) . . . . ?
C17 C22 C24 C25 103.4(5) . . . . ?
C17 C22 C24 C23 -77.0(5) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C22 C24 C25 C26 178.3(4) . . . . ?
C24 C25 C26 C27 -0.8(6) . . . . ?
C24 C25 C26 C29 177.8(4) . . . . ?
C25 C26 C27 C28 1.7(6) . . . . ?
C29 C26 C27 C28 -176.9(4) . . . . ?
C26 C27 C28 C23 -0.4(6) . . . . ?
C26 C27 C28 C33 -177.8(4) . . . . ?
O3 C23 C28 C27 178.4(4) . . . . ?
C24 C23 C28 C27 -1.9(6) . . . . ?
O3 C23 C28 C33 -4.2(6) . . . . ?
C24 C23 C28 C33 175.5(4) . . . . ?
C25 C26 C29 C31 126.0(4) . . . . ?
C27 C26 C29 C31 -55.4(5) . . . . ?
C25 C26 C29 C32 5.2(6) . . . . ?
C27 C26 C29 C32 -176.3(4) . . . . ?
C25 C26 C29 C30 -113.5(4) . . . . ?
C27 C26 C29 C30 65.1(5) . . . . ?
C27 C28 C33 C2 103.2(5) . . . 2_665 ?
C23 C28 C33 C2 -74.2(5) . . . 2_665 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O5 0.80(5) 1.99(5) 2.707(4) 149(5) 2_665

_refine_diff_density_max         0.823
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.074

_shelxl_version_number           2012-4

_iucr_refine_instruction_details 
;
TITL cr487 in P-1
CELL 0.71073  12.0813  12.7544  14.2206  90.879  94.563 117.961
ZERR    2.00   0.0007   0.0008   0.0010   0.006   0.007   0.008
LATT  1
SFAC C H N O  V LI
UNIT 78 98 6 10 2 2
TEMP -173
SIZE 0.01 0.04 0.09

ACTA
CONF
WPDB -1
NTOR

OMIT -3 50
L.S. 10
FMAP 2
BOND
PLAN 10

EQIV $1 -x+1, -y+1, -z
HTAB O3 O5_$1

REM  EXTI    0.0011(18)  insig.
WGHT    0.095600    1.732500
FVAR       0.21988
V1    5    0.275054    0.623926    0.084315    11.00000    0.02054    0.03020 =
         0.03987    0.00119    0.00328    0.01222
O1    4    0.355678    0.785137    0.087728    11.00000    0.01943    0.03038 =
         0.04574    0.00214    0.00426    0.01317
O2    4    0.285779    0.580878    0.204430    11.00000    0.01765    0.02961 =
         0.04088    0.00119    0.00199    0.01149
O3    4    0.464442    0.352939    0.097458    11.00000    0.03858    0.03393 =
         0.03826    0.00665    0.01294    0.02183
H3    2    0.508428    0.345758    0.061195    11.00000    0.05247
O4    4    0.127175    0.571134    0.039534    11.00000    0.02500    0.03727 =
         0.04045   -0.00147    0.00112    0.01570
O5    4    0.351963    0.580275    0.020614    11.00000    0.02493    0.03215 =
         0.04334   -0.00079    0.00623    0.01554
C1    1    0.485263    0.847021    0.100479    11.00000    0.02036    0.02235 =
         0.04477    0.00135    0.00272    0.01316
C2    1    0.552384    0.886602    0.020117    11.00000    0.02631    0.02253 =
         0.03822   -0.00048    0.00549    0.01302
C3    1    0.682752    0.960887    0.036432    11.00000    0.02624    0.02382 =
         0.04232    0.00053    0.00836    0.01006
AFIX  43
H3A   2    0.729367    0.989780   -0.016570    11.00000   -1.20000
AFIX   0
C4    1    0.746929    0.994230    0.125889    11.00000    0.02578    0.02558 =
         0.05207   -0.00011    0.00402    0.01116
C5    1    0.678220    0.946517    0.202124    11.00000    0.02495    0.02736 =
         0.04382   -0.00214    0.00308    0.01161
AFIX  43
H5    2    0.720906    0.965274    0.263976    11.00000   -1.20000
AFIX   0
C6    1    0.547252    0.871186    0.190749    11.00000    0.02281    0.02092 =
         0.04352   -0.00165    0.00416    0.01210
C7    1    0.890666    1.073850    0.139699    11.00000    0.02626    0.03820 =
         0.05657   -0.00479    0.00600    0.00577
C8    1    0.934597    1.162629    0.064593    11.00000    0.04368    0.09264 =
         0.09684    0.04078   -0.00278   -0.01501
AFIX 137
H8A   2    0.895480    1.214498    0.068538    11.00000   -1.50000
H8B   2    0.910498    1.120405    0.002153    11.00000   -1.50000
H8C   2    1.026396    1.210750    0.074219    11.00000   -1.50000
AFIX   0
C9    1    0.933303    1.138003    0.236196    11.00000    0.03167    0.07448 =
         0.09130   -0.03143    0.01508   -0.00912
AFIX 137
H9A   2    1.024696    1.189265    0.241789    11.00000   -1.50000
H9B   2    0.911624    1.079751    0.284800    11.00000   -1.50000
H9C   2    0.891287    1.186667    0.244686    11.00000   -1.50000
AFIX   0
C10   1    0.951412    0.991946    0.133138    11.00000    0.02813    0.08236 =
         0.14602   -0.04012   -0.00623    0.01966
AFIX 137
H10A  2    1.043129    1.040291    0.136404    11.00000   -1.50000
H10B  2    0.920449    0.944070    0.073113    11.00000   -1.50000
H10C  2    0.929365    0.939286    0.185715    11.00000   -1.50000
AFIX   0
C11   1    0.479927    0.813401    0.276385    11.00000    0.02831    0.02834 =
         0.03773   -0.00302    0.00407    0.01251
AFIX  23
H11A  2    0.390586    0.795330    0.266092    11.00000   -1.20000
H11B  2    0.519309    0.868935    0.332922    11.00000   -1.20000
AFIX   0
C12   1    0.393707    0.589772    0.251559    11.00000    0.01756    0.03309 =
         0.03267    0.00095    0.00346    0.01238
C13   1    0.487647    0.698930    0.292647    11.00000    0.02312    0.03138 =
         0.03113    0.00305    0.00662    0.01408
C14   1    0.591363    0.702412    0.345131    11.00000    0.02396    0.03141 =
         0.03245    0.00028    0.00535    0.01285
AFIX  43
H14   2    0.652997    0.775660    0.375952    11.00000   -1.20000
AFIX   0
C15   1    0.607987    0.601683    0.354068    11.00000    0.02220    0.03609 =
         0.03190    0.00366    0.00355    0.01568
C16   1    0.515151    0.495724    0.311044    11.00000    0.02526    0.02585 =
         0.03654    0.00195    0.00532    0.01409
AFIX  43
H16   2    0.525034    0.426388    0.316727    11.00000   -1.20000
AFIX   0
C17   1    0.407307    0.486270    0.259511    11.00000    0.01890    0.02726 =
         0.03377    0.00284    0.00597    0.01101
C18   1    0.725492    0.611333    0.413048    11.00000    0.02873    0.04065 =
         0.03045   -0.00114    0.00189    0.01620
C19   1    0.846997    0.720132    0.383505    11.00000    0.03596    0.07624 =
         0.08847    0.02646    0.00150    0.01691
AFIX 137
H19A  2    0.840966    0.793311    0.394109    11.00000   -1.50000
H19B  2    0.854731    0.709114    0.316440    11.00000   -1.50000
H19C  2    0.921170    0.725913    0.421517    11.00000   -1.50000
AFIX   0
C20   1    0.717796    0.634166    0.514848    11.00000    0.07649    0.10617 =
         0.05030   -0.00639   -0.00863    0.06820
AFIX 137
H20A  2    0.654859    0.561196    0.539858    11.00000   -1.50000
H20B  2    0.693379    0.696945    0.521396    11.00000   -1.50000
H20C  2    0.800090    0.659365    0.550202    11.00000   -1.50000
AFIX   0
C21   1    0.745144    0.505907    0.395666    11.00000    0.05751    0.08207 =
         0.08854   -0.02688   -0.02765    0.05083
AFIX 137
H21A  2    0.825978    0.520251    0.428309    11.00000   -1.50000
H21B  2    0.745442    0.492594    0.327652    11.00000   -1.50000
H21C  2    0.676923    0.435597    0.419615    11.00000   -1.50000
AFIX   0
C22   1    0.304209    0.371101    0.212599    11.00000    0.02239    0.02696 =
         0.04284    0.00402    0.00510    0.01441
AFIX  23
H22A  2    0.287499    0.384461    0.145753    11.00000   -1.20000
H22B  2    0.226419    0.349819    0.243496    11.00000   -1.20000
AFIX   0
C23   1    0.411636    0.258520    0.153226    11.00000    0.02588    0.02939 =
         0.03339    0.00446    0.00389    0.01455
C24   1    0.331006    0.266368    0.215068    11.00000    0.02141    0.02866 =
         0.03679   -0.00284    0.00232    0.00992
C25   1    0.277421    0.176774    0.276649    11.00000    0.01989    0.02969 =
         0.03874    0.00375    0.00541    0.01206
AFIX  43
H25   2    0.224113    0.182813    0.319657    11.00000   -1.20000
AFIX   0
C26   1    0.298207    0.078382    0.278301    11.00000    0.02507    0.02769 =
         0.03874   -0.00035    0.00189    0.01135
C27   1    0.375873    0.072929    0.212945    11.00000    0.02789    0.02612 =
         0.04259    0.00033    0.00248    0.01478
AFIX  43
H27   2    0.390019    0.005703    0.211122    11.00000   -1.20000
AFIX   0
C28   1    0.433404    0.160587    0.150573    11.00000    0.02330    0.02746 =
         0.04324   -0.00136    0.00117    0.01199
C29   1    0.243076   -0.019174    0.348453    11.00000    0.03460    0.03489 =
         0.04421    0.01311    0.01181    0.01890
C30   1    0.351831   -0.015141    0.415395    11.00000    0.04984    0.04882 =
         0.04366    0.01373    0.00952    0.02698
AFIX 137
H30A  2    0.318201   -0.079617    0.458582    11.00000   -1.50000
H30B  2    0.394714    0.061479    0.451948    11.00000   -1.50000
H30C  2    0.411788   -0.024718    0.378257    11.00000   -1.50000
AFIX   0
C31   1    0.170481   -0.141030    0.294784    11.00000    0.03796    0.03103 =
         0.06417    0.01162    0.01441    0.01471
AFIX 137
H31A  2    0.099293   -0.143907    0.254510    11.00000   -1.50000
H31B  2    0.139124   -0.203273    0.340041    11.00000   -1.50000
H31C  2    0.226577   -0.153874    0.255463    11.00000   -1.50000
AFIX   0
C32   1    0.153644   -0.001304    0.409703    11.00000    0.05118    0.04480 =
         0.05289    0.01282    0.02115    0.02607
AFIX 137
H32A  2    0.084138   -0.001548    0.368997    11.00000   -1.50000
H32B  2    0.199717    0.074981    0.446494    11.00000   -1.50000
H32C  2    0.119938   -0.065928    0.452754    11.00000   -1.50000
AFIX   0
C33   1    0.513427    0.147725    0.078531    11.00000    0.02904    0.02938 =
         0.04193    0.00508    0.00821    0.01618
AFIX  23
H33A  2    0.591663    0.224068    0.077917    11.00000   -1.20000
H33B  2    0.537639    0.086626    0.098411    11.00000   -1.20000
AFIX   0
LI1   6   -0.041368    0.534051    0.075060    11.00000    0.03151    0.04657 =
         0.04492   -0.00608   -0.00146    0.01773
N1    3   -0.120975    0.639895    0.098523    11.00000    0.03542    0.04459 =
         0.05795   -0.00804    0.00248    0.01856
C34   1   -0.208745    0.651148    0.102999    11.00000    0.03886    0.03624 =
         0.03818    0.00089    0.00250    0.01656
C35   1   -0.321484    0.663984    0.109127    11.00000    0.03733    0.04446 =
         0.04646    0.00413    0.00737    0.02423
AFIX 137
H35A  2   -0.396126    0.585912    0.097896    11.00000   -1.50000
H35B  2   -0.325037    0.717249    0.061425    11.00000   -1.50000
H35C  2   -0.319221    0.697436    0.172188    11.00000   -1.50000
AFIX   0
N2    3   -0.031517    0.480249    0.207728    11.00000    0.06129    0.09398 =
         0.05373    0.01722    0.01221    0.04773
C36   1    0.027688    0.499500    0.279890    11.00000    0.05511    0.05959 =
         0.05961    0.02390    0.01806    0.03287
C37   1    0.099147    0.524527    0.368240    11.00000    0.05503    0.07357 =
         0.04858    0.00569    0.00955    0.03084
AFIX 137
H37A  2    0.184183    0.537690    0.359148    11.00000   -1.50000
H37B  2    0.058835    0.457227    0.408003    11.00000   -1.50000
H37C  2    0.104161    0.596082    0.399064    11.00000   -1.50000
AFIX   0
N3    3    0.865250    0.281601    0.448285    11.00000    0.07970    0.07879 =
         0.05755    0.00394   -0.00095    0.04238
C38   1    0.782961    0.252760    0.389075    11.00000    0.05489    0.05494 =
         0.06046    0.00134    0.00670    0.02278
C39   1    0.684056    0.220040    0.308832    11.00000    0.04528    0.05691 =
         0.10416   -0.02366   -0.01796    0.02607
AFIX 137
H39A  2    0.717222    0.275895    0.259132    11.00000   -1.50000
H39B  2    0.610869    0.223391    0.330817    11.00000   -1.50000
H39C  2    0.658802    0.139239    0.283587    11.00000   -1.50000

AFIX   0
HKLF 4

REM  cr487 in P-1
REM R1 =  0.0737 for    4354 Fo > 4sig(Fo)  and  0.1180 for all    6765 data
REM    458 parameters refined using      0 restraints

END

WGHT      0.0955      1.7239

REM Highest difference peak  0.823,  deepest hole -0.437,  1-sigma level  0.074
Q1    1  -0.1523  0.3804  0.1712  11.00000  0.05    0.82
Q2    1   0.6615  0.4817  0.4796  11.00000  0.05    0.82
Q3    1   0.8067  0.5932  0.3495  11.00000  0.05    0.79
Q4    1   0.9587  0.3598  0.4277  11.00000  0.05    0.71
Q5    1   0.7914  0.7205  0.4746  11.00000  0.05    0.66
Q6    1   0.7871  0.3111  0.2223  11.00000  0.05    0.65
Q7    1  -0.0029  0.4267  0.4060  11.00000  0.05    0.55
Q8    1   0.3701  0.6614  0.1689  11.00000  0.05    0.36
Q9    1   0.4063  0.6842  0.1062  11.00000  0.05    0.33
Q10   1   0.1896  0.5931 -0.0095  11.00000  0.05    0.33
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
