# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_sel2libr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H28 Br F4 Li N4 O4'
_chemical_formula_sum            'C20 H28 Br F4 Li N4 O4'
_chemical_formula_weight         551.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   10.1840(10)
_cell_length_b                   24.895(3)
_cell_length_c                   10.777(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2732.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21
_cell_measurement_theta_min      9.0
_cell_measurement_theta_max      16.0

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    2.565
_exptl_absorpt_correction_type   Analytical
_exptl_absorpt_correction_T_min  0.5442
_exptl_absorpt_correction_T_max  0.8824
_exptl_absorpt_process_details   
'de Meulenaer and Tompa, Acta Cryst. 19, 1014-1018(1965)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  nonius-cad4
_diffrn_measurement_method       \q/q2\q
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        15.0
_diffrn_reflns_number            2758
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         66.59
_reflns_number_total             2758
_reflns_number_gt                1587
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       NoniusCAD4/MACH3(2000)
_computing_cell_refinement       NoniusCAD4/MACH3(2000)
_computing_data_reduction        'Platon2001 (Spek, 2001)'
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0711P)^2^+0.9531P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.10(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2758
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0149(6) 0.4355(3) 0.3879(7) 0.0630(19) Uani 1 1 d . . .
C2 C 0.0206(7) 0.4144(3) 0.5219(6) 0.0635(19) Uani 1 1 d . . .
H2 H -0.0087 0.4437 0.5762 0.076 Uiso 1 1 calc R . .
C3 C 0.2288(8) 0.3559(3) 0.5085(8) 0.082(2) Uani 1 1 d . . .
H3A H 0.2521 0.3612 0.4221 0.098 Uiso 1 1 calc R . .
H3B H 0.1784 0.3230 0.5163 0.098 Uiso 1 1 calc R . .
C4 C 0.3503(8) 0.3546(3) 0.5904(8) 0.081(2) Uani 1 1 d . . .
H4 H 0.3348 0.3302 0.6603 0.097 Uiso 1 1 calc R . .
C5 C 0.3627(7) 0.4127(3) 0.6395(8) 0.078(2) Uani 1 1 d . . .
H5A H 0.3951 0.4130 0.7242 0.094 Uiso 1 1 calc R . .
H5B H 0.4215 0.4336 0.5879 0.094 Uiso 1 1 calc R . .
C6 C 0.2257(6) 0.4342(3) 0.6333(6) 0.0604(18) Uani 1 1 d . . .
C7 C -0.0747(9) 0.3670(4) 0.5415(9) 0.097(3) Uani 1 1 d . . .
H7A H -0.1625 0.3778 0.5168 0.116 Uiso 1 1 calc R . .
H7B H -0.0482 0.3372 0.4890 0.116 Uiso 1 1 calc R . .
C8 C -0.0770(11) 0.3486(5) 0.6760(10) 0.149(5) Uani 1 1 d . . .
H8A H 0.0100 0.3384 0.7010 0.224 Uiso 1 1 calc R . .
H8B H -0.1349 0.3184 0.6842 0.224 Uiso 1 1 calc R . .
H8C H -0.1074 0.3774 0.7277 0.224 Uiso 1 1 calc R . .
C9 C 0.4703(10) 0.3366(4) 0.5213(10) 0.107(3) Uani 1 1 d . . .
H9 H 0.4942 0.3572 0.4529 0.128 Uiso 1 1 calc R . .
C10 C 0.5426(12) 0.2968(5) 0.5449(14) 0.126(4) Uani 1 1 d . . .
C11 C 0.4886(6) 0.4353(3) 0.2247(6) 0.0600(18) Uani 1 1 d . . .
C12 C 0.4823(6) 0.4173(3) 0.0893(6) 0.0604(18) Uani 1 1 d . . .
H12 H 0.5070 0.4481 0.0375 0.072 Uiso 1 1 calc R . .
C13 C 0.2782(7) 0.3551(3) 0.1030(8) 0.071(2) Uani 1 1 d . . .
H13A H 0.2553 0.3596 0.1897 0.085 Uiso 1 1 calc R . .
H13B H 0.3300 0.3226 0.0938 0.085 Uiso 1 1 calc R . .
C14 C 0.1524(9) 0.3529(3) 0.0200(7) 0.075(2) Uani 1 1 d . . .
H14 H 0.1703 0.3305 -0.0529 0.090 Uiso 1 1 calc R . .
C15 C 0.1373(7) 0.4106(3) -0.0208(8) 0.076(2) Uani 1 1 d . . .
H15A H 0.1031 0.4125 -0.1047 0.091 Uiso 1 1 calc R . .
H15B H 0.0783 0.4298 0.0342 0.091 Uiso 1 1 calc R . .
C16 C 0.2723(7) 0.4338(3) -0.0147(6) 0.0618(18) Uani 1 1 d . . .
C17 C 0.0370(10) 0.3308(4) 0.0869(10) 0.098(3) Uani 1 1 d . . .
H17 H 0.0180 0.3458 0.1638 0.118 Uiso 1 1 calc R . .
C18 C -0.0378(14) 0.2938(4) 0.0497(14) 0.126(4) Uani 1 1 d . . .
C19 C 0.5800(8) 0.3719(3) 0.0630(8) 0.081(2) Uani 1 1 d . . .
H19A H 0.5564 0.3408 0.1122 0.097 Uiso 1 1 calc R . .
H19B H 0.6671 0.3833 0.0882 0.097 Uiso 1 1 calc R . .
C20 C 0.5831(10) 0.3559(4) -0.0756(8) 0.116(3) Uani 1 1 d . . .
H20A H 0.4990 0.3418 -0.0994 0.173 Uiso 1 1 calc R . .
H20B H 0.6492 0.3289 -0.0884 0.173 Uiso 1 1 calc R . .
H20C H 0.6031 0.3869 -0.1251 0.173 Uiso 1 1 calc R . .
N1 N 0.1561(7) 0.4017(2) 0.5568(5) 0.0608(15) Uani 1 1 d . . .
N2 N -0.0945(5) 0.4602(3) 0.3584(6) 0.101(3) Uani 1 1 d . . .
H2A H -0.1065 0.4714 0.2838 0.121 Uiso 1 1 calc R . .
H2B H -0.1542 0.4651 0.4137 0.121 Uiso 1 1 calc R . .
N3 N 0.3496(6) 0.4020(2) 0.0559(5) 0.0607(16) Uani 1 1 d . . .
N4 N 0.5983(5) 0.4594(3) 0.2573(6) 0.093(2) Uani 1 1 d . . .
H4A H 0.6088 0.4702 0.3324 0.112 Uiso 1 1 calc R . .
H4B H 0.6595 0.4642 0.2035 0.112 Uiso 1 1 calc R . .
O2 O 0.1038(4) 0.42719(19) 0.3141(4) 0.0636(12) Uani 1 1 d . . .
O4 O 0.3983(4) 0.42733(19) 0.2973(4) 0.0624(12) Uani 1 1 d . . .
F1 F 0.5238(10) 0.2635(3) 0.6413(9) 0.211(4) Uani 1 1 d . . .
F2 F 0.6509(8) 0.2808(3) 0.4883(10) 0.190(3) Uani 1 1 d . . .
F3 F -0.1430(7) 0.2735(3) 0.1039(9) 0.190(4) Uani 1 1 d . . .
F4 F -0.0226(10) 0.2680(3) -0.0589(8) 0.188(4) Uani 1 1 d . . .
Br1 Br 0.66889(7) 0.49842(5) 0.55704(7) 0.1016(4) Uani 1 1 d . . .
Li1 Li 0.2538(10) 0.4768(5) 0.3076(10) 0.063(3) Uani 1 1 d . . .
O3 O 0.3102(5) 0.4759(2) -0.0654(4) 0.0706(12) Uani 1 1 d . . .
O1 O 0.1841(5) 0.4747(2) 0.6828(4) 0.0715(13) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.033(3) 0.094(6) 0.061(4) -0.009(4) 0.002(3) -0.008(4)
C2 0.056(4) 0.086(5) 0.048(4) -0.007(4) 0.004(4) -0.004(4)
C3 0.083(6) 0.078(5) 0.085(5) -0.005(5) -0.007(5) 0.006(5)
C4 0.071(5) 0.088(6) 0.085(5) 0.017(5) -0.003(5) 0.013(5)
C5 0.052(4) 0.099(6) 0.083(5) 0.002(5) -0.016(4) 0.006(4)
C6 0.055(4) 0.080(5) 0.046(4) 0.007(4) -0.011(3) -0.013(4)
C7 0.065(6) 0.136(8) 0.089(7) 0.010(6) 0.004(5) -0.034(6)
C8 0.132(9) 0.199(11) 0.117(9) 0.056(9) -0.001(8) -0.060(9)
C9 0.087(7) 0.110(7) 0.124(9) 0.009(7) -0.001(7) 0.024(6)
C10 0.092(8) 0.123(10) 0.162(13) 0.002(9) 0.007(8) 0.030(8)
C11 0.050(4) 0.085(5) 0.045(4) -0.005(4) -0.007(3) 0.009(4)
C12 0.041(3) 0.085(5) 0.055(4) 0.005(4) -0.002(3) 0.008(4)
C13 0.075(5) 0.062(5) 0.076(5) 0.005(4) -0.005(4) 0.006(4)
C14 0.076(5) 0.087(6) 0.063(4) -0.007(4) -0.005(5) -0.007(5)
C15 0.059(5) 0.094(6) 0.075(5) -0.007(5) -0.010(4) 0.004(4)
C16 0.063(4) 0.079(5) 0.044(4) -0.015(4) -0.001(3) 0.001(4)
C17 0.087(6) 0.097(6) 0.111(7) -0.006(6) -0.001(6) -0.029(6)
C18 0.134(11) 0.101(8) 0.144(12) 0.024(8) -0.035(9) -0.042(8)
C19 0.062(5) 0.110(6) 0.071(6) -0.007(5) 0.004(4) 0.025(5)
C20 0.113(7) 0.140(8) 0.093(7) -0.027(7) 0.018(6) 0.036(7)
N1 0.052(4) 0.078(4) 0.053(4) 0.004(3) -0.004(3) 0.005(3)
N2 0.048(3) 0.199(8) 0.056(4) 0.007(4) 0.005(3) 0.021(4)
N3 0.051(4) 0.070(4) 0.061(4) 0.004(3) -0.008(3) 0.012(3)
N4 0.044(3) 0.176(7) 0.060(4) -0.010(4) -0.002(3) -0.022(4)
O2 0.050(2) 0.085(3) 0.057(3) -0.007(3) 0.000(2) -0.004(2)
O4 0.045(2) 0.086(3) 0.056(3) 0.004(3) 0.004(2) 0.004(2)
F1 0.243(10) 0.152(6) 0.239(9) 0.063(7) 0.000(9) 0.083(7)
F2 0.130(6) 0.146(5) 0.295(10) -0.039(6) 0.026(7) 0.064(5)
F3 0.124(5) 0.173(6) 0.274(10) 0.066(7) -0.038(6) -0.077(5)
F4 0.227(9) 0.149(6) 0.187(8) -0.017(6) -0.047(7) -0.089(6)
Br1 0.0510(4) 0.1821(10) 0.0717(5) -0.0380(6) 0.0007(4) -0.0008(10)
Li1 0.054(5) 0.084(7) 0.052(5) -0.007(6) 0.007(5) 0.007(6)
O3 0.070(3) 0.084(3) 0.059(3) 0.009(3) -0.014(2) 0.002(3)
O1 0.075(3) 0.080(3) 0.059(3) -0.014(3) -0.017(3) 0.006(3)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.222(7) . ?
C1 N2 1.311(8) . ?
C1 C2 1.538(10) . ?
C1 Li1 2.778(12) . ?
C2 N1 1.465(9) . ?
C2 C7 1.544(10) . ?
C2 H2 0.9800 . ?
C3 N1 1.454(9) . ?
C3 C4 1.520(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.500(13) . ?
C4 C5 1.546(10) . ?
C4 H4 0.9800 . ?
C5 C6 1.496(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O1 1.217(8) . ?
C6 N1 1.356(9) . ?
C7 C8 1.520(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.261(14) . ?
C9 H9 0.9300 . ?
C10 F2 1.321(13) . ?
C10 F1 1.343(14) . ?
C11 O4 1.224(7) . ?
C11 N4 1.315(8) . ?
C11 C12 1.529(9) . ?
C11 Li1 2.754(12) . ?
C12 N3 1.448(9) . ?
C12 C19 1.533(10) . ?
C12 H12 0.9800 . ?
C13 N3 1.468(9) . ?
C13 C14 1.563(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C17 1.484(12) . ?
C14 C15 1.512(10) . ?
C14 H14 0.9800 . ?
C15 C16 1.493(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O3 1.243(8) . ?
C16 N3 1.351(9) . ?
C17 C18 1.262(13) . ?
C17 H17 0.9300 . ?
C18 F3 1.320(15) . ?
C18 F4 1.344(15) . ?
C19 C20 1.546(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
O2 Li1 1.965(12) . ?
O4 Li1 1.922(11) . ?
Li1 O1 1.915(11) 2_564 ?
Li1 O3 1.919(11) 2_565 ?
O3 Li1 1.919(11) 2_564 ?
O1 Li1 1.915(12) 2_565 ?

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
O2 C1 N2 123.4(7) . . ?
O2 C1 C2 121.7(6) . . ?
N2 C1 C2 114.8(6) . . ?
O2 C1 Li1 38.0(4) . . ?
N2 C1 Li1 119.7(6) . . ?
C2 C1 Li1 112.7(5) . . ?
N1 C2 C1 110.5(5) . . ?
N1 C2 C7 113.0(6) . . ?
C1 C2 C7 111.4(6) . . ?
N1 C2 H2 107.2 . . ?
C1 C2 H2 107.2 . . ?
C7 C2 H2 107.2 . . ?
N1 C3 C4 102.9(6) . . ?
N1 C3 H3A 111.2 . . ?
C4 C3 H3A 111.2 . . ?
N1 C3 H3B 111.2 . . ?
C4 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C9 C4 C3 112.4(8) . . ?
C9 C4 C5 112.5(7) . . ?
C3 C4 C5 104.2(6) . . ?
C9 C4 H4 109.2 . . ?
C3 C4 H4 109.2 . . ?
C5 C4 H4 109.2 . . ?
C6 C5 C4 104.1(6) . . ?
C6 C5 H5A 110.9 . . ?
C4 C5 H5A 110.9 . . ?
C6 C5 H5B 110.9 . . ?
C4 C5 H5B 110.9 . . ?
H5A C5 H5B 109.0 . . ?
O1 C6 N1 125.5(7) . . ?
O1 C6 C5 127.0(7) . . ?
N1 C6 C5 107.5(7) . . ?
C8 C7 C2 111.7(8) . . ?
C8 C7 H7A 109.3 . . ?
C2 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C4 127.6(11) . . ?
C10 C9 H9 116.2 . . ?
C4 C9 H9 116.2 . . ?
C9 C10 F2 129.1(14) . . ?
C9 C10 F1 123.9(12) . . ?
F2 C10 F1 106.9(11) . . ?
O4 C11 N4 122.8(6) . . ?
O4 C11 C12 122.1(6) . . ?
N4 C11 C12 115.1(6) . . ?
O4 C11 Li1 37.0(4) . . ?
N4 C11 Li1 118.7(5) . . ?
C12 C11 Li1 112.5(4) . . ?
N3 C12 C11 110.7(6) . . ?
N3 C12 C19 111.5(6) . . ?
C11 C12 C19 111.4(6) . . ?
N3 C12 H12 107.7 . . ?
C11 C12 H12 107.7 . . ?
C19 C12 H12 107.7 . . ?
N3 C13 C14 103.7(6) . . ?
N3 C13 H13A 111.0 . . ?
C14 C13 H13A 111.0 . . ?
N3 C13 H13B 111.0 . . ?
C14 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C17 C14 C15 114.3(7) . . ?
C17 C14 C13 112.6(7) . . ?
C15 C14 C13 102.5(6) . . ?
C17 C14 H14 109.1 . . ?
C15 C14 H14 109.1 . . ?
C13 C14 H14 109.1 . . ?
C16 C15 C14 105.2(6) . . ?
C16 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
O3 C16 N3 124.1(7) . . ?
O3 C16 C15 126.3(7) . . ?
N3 C16 C15 109.6(7) . . ?
C18 C17 C14 126.5(11) . . ?
C18 C17 H17 116.8 . . ?
C14 C17 H17 116.8 . . ?
C17 C18 F3 129.0(15) . . ?
C17 C18 F4 123.8(13) . . ?
F3 C18 F4 107.2(11) . . ?
C12 C19 C20 112.5(7) . . ?
C12 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C12 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 N1 C3 114.8(7) . . ?
C6 N1 C2 121.2(6) . . ?
C3 N1 C2 123.9(6) . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C16 N3 C12 121.9(6) . . ?
C16 N3 C13 111.9(6) . . ?
C12 N3 C13 125.9(6) . . ?
C11 N4 H4A 120.0 . . ?
C11 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C1 O2 Li1 119.5(5) . . ?
C11 O4 Li1 120.5(5) . . ?
O1 Li1 O3 103.1(5) 2_564 2_565 ?
O1 Li1 O4 96.3(5) 2_564 . ?
O3 Li1 O4 134.0(6) 2_565 . ?
O1 Li1 O2 132.7(6) 2_564 . ?
O3 Li1 O2 95.5(5) 2_565 . ?
O4 Li1 O2 101.2(5) . . ?
O1 Li1 C11 73.8(4) 2_564 . ?
O3 Li1 C11 139.1(5) 2_565 . ?
O4 Li1 C11 22.5(2) . . ?
O2 Li1 C11 116.8(5) . . ?
O1 Li1 C1 137.8(5) 2_564 . ?
O3 Li1 C1 73.0(4) 2_565 . ?
O4 Li1 C1 116.8(5) . . ?
O2 Li1 C1 22.5(2) . . ?
C11 Li1 C1 136.3(5) . . ?
C16 O3 Li1 136.6(6) . 2_564 ?
C6 O1 Li1 135.7(6) . 2_565 ?

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 C1 C2 N1 19.5(10) . . . . ?
N2 C1 C2 N1 -164.0(6) . . . . ?
Li1 C1 C2 N1 -22.3(8) . . . . ?
O2 C1 C2 C7 -107.1(8) . . . . ?
N2 C1 C2 C7 69.5(9) . . . . ?
Li1 C1 C2 C7 -148.9(6) . . . . ?
N1 C3 C4 C9 -145.3(7) . . . . ?
N1 C3 C4 C5 -23.2(8) . . . . ?
C9 C4 C5 C6 147.0(7) . . . . ?
C3 C4 C5 C6 24.9(8) . . . . ?
C4 C5 C6 O1 165.7(7) . . . . ?
C4 C5 C6 N1 -17.2(8) . . . . ?
N1 C2 C7 C8 59.0(11) . . . . ?
C1 C2 C7 C8 -175.8(9) . . . . ?
C3 C4 C9 C10 -121.0(13) . . . . ?
C5 C4 C9 C10 121.8(13) . . . . ?
C4 C9 C10 F2 -177.7(11) . . . . ?
C4 C9 C10 F1 -1(2) . . . . ?
O4 C11 C12 N3 12.9(10) . . . . ?
N4 C11 C12 N3 -167.8(6) . . . . ?
Li1 C11 C12 N3 -27.5(8) . . . . ?
O4 C11 C12 C19 -111.7(8) . . . . ?
N4 C11 C12 C19 67.6(9) . . . . ?
Li1 C11 C12 C19 -152.2(6) . . . . ?
N3 C13 C14 C17 -148.4(7) . . . . ?
N3 C13 C14 C15 -25.1(8) . . . . ?
C17 C14 C15 C16 147.7(7) . . . . ?
C13 C14 C15 C16 25.5(8) . . . . ?
C14 C15 C16 O3 162.8(7) . . . . ?
C14 C15 C16 N3 -17.3(8) . . . . ?
C15 C14 C17 C18 113.9(12) . . . . ?
C13 C14 C17 C18 -129.6(11) . . . . ?
C14 C17 C18 F3 -178.4(10) . . . . ?
C14 C17 C18 F4 0.4(19) . . . . ?
N3 C12 C19 C20 60.1(10) . . . . ?
C11 C12 C19 C20 -175.7(8) . . . . ?
O1 C6 N1 C3 179.5(7) . . . . ?
C5 C6 N1 C3 2.3(8) . . . . ?
O1 C6 N1 C2 2.7(10) . . . . ?
C5 C6 N1 C2 -174.5(6) . . . . ?
C4 C3 N1 C6 13.8(9) . . . . ?
C4 C3 N1 C2 -169.5(6) . . . . ?
C1 C2 N1 C6 104.8(7) . . . . ?
C7 C2 N1 C6 -129.5(7) . . . . ?
C1 C2 N1 C3 -71.7(8) . . . . ?
C7 C2 N1 C3 54.0(9) . . . . ?
O3 C16 N3 C12 6.4(10) . . . . ?
C15 C16 N3 C12 -173.4(6) . . . . ?
O3 C16 N3 C13 -179.7(7) . . . . ?
C15 C16 N3 C13 0.5(8) . . . . ?
C11 C12 N3 C16 104.8(7) . . . . ?
C19 C12 N3 C16 -130.5(7) . . . . ?
C11 C12 N3 C13 -68.1(8) . . . . ?
C19 C12 N3 C13 56.5(9) . . . . ?
C14 C13 N3 C16 15.9(8) . . . . ?
C14 C13 N3 C12 -170.5(6) . . . . ?
N2 C1 O2 Li1 96.8(8) . . . . ?
C2 C1 O2 Li1 -86.9(8) . . . . ?
N4 C11 O4 Li1 95.4(8) . . . . ?
C12 C11 O4 Li1 -85.3(9) . . . . ?
C11 O4 Li1 O1 0.4(8) . . . 2_564 ?
C11 O4 Li1 O3 -114.6(9) . . . 2_565 ?
C11 O4 Li1 O2 136.2(6) . . . . ?
C11 O4 Li1 C1 153.5(5) . . . . ?
C1 O2 Li1 O1 -114.1(8) . . . 2_564 ?
C1 O2 Li1 O3 -0.6(7) . . . 2_565 ?
C1 O2 Li1 O4 136.3(6) . . . . ?
C1 O2 Li1 C11 153.6(6) . . . . ?
O4 C11 Li1 O1 -179.6(8) . . . 2_564 ?
N4 C11 Li1 O1 73.0(6) . . . 2_564 ?
C12 C11 Li1 O1 -65.7(6) . . . 2_564 ?
O4 C11 Li1 O3 89.0(10) . . . 2_565 ?
N4 C11 Li1 O3 -18.4(11) . . . 2_565 ?
C12 C11 Li1 O3 -157.1(8) . . . 2_565 ?
N4 C11 Li1 O4 -107.4(8) . . . . ?
C12 C11 Li1 O4 113.9(8) . . . . ?
O4 C11 Li1 O2 -49.5(6) . . . . ?
N4 C11 Li1 O2 -156.9(6) . . . . ?
C12 C11 Li1 O2 64.4(7) . . . . ?
O4 C11 Li1 C1 -35.2(7) . . . . ?
N4 C11 Li1 C1 -142.6(7) . . . . ?
C12 C11 Li1 C1 78.7(8) . . . . ?
O2 C1 Li1 O1 88.5(9) . . . 2_564 ?
N2 C1 Li1 O1 -19.0(11) . . . 2_564 ?
C2 C1 Li1 O1 -158.6(7) . . . 2_564 ?
O2 C1 Li1 O3 179.4(8) . . . 2_565 ?
N2 C1 Li1 O3 71.9(7) . . . 2_565 ?
C2 C1 Li1 O3 -67.7(6) . . . 2_565 ?
O2 C1 Li1 O4 -49.4(7) . . . . ?
N2 C1 Li1 O4 -156.9(7) . . . . ?
C2 C1 Li1 O4 63.5(7) . . . . ?
N2 C1 Li1 O2 -107.5(9) . . . . ?
C2 C1 Li1 O2 112.9(8) . . . . ?
O2 C1 Li1 C11 -35.1(7) . . . . ?
N2 C1 Li1 C11 -142.6(7) . . . . ?
C2 C1 Li1 C11 77.8(8) . . . . ?
N3 C16 O3 Li1 165.6(7) . . . 2_564 ?
C15 C16 O3 Li1 -14.6(12) . . . 2_564 ?
N1 C6 O1 Li1 170.6(6) . . . 2_565 ?
C5 C6 O1 Li1 -12.7(12) . . . 2_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.050
_database_code_depnum_ccdc_archive 'CCDC 941337'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_SEL.LiCl.2H2O

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H18 Cl F2 Li N2 O4'
_chemical_formula_sum            'C10 H18 Cl F2 Li N2 O4'
_chemical_formula_weight         310.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab        '

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

_cell_length_a                   6.197(4)
_cell_length_b                   8.635(2)
_cell_length_c                   28.790(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1540.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22
_cell_measurement_theta_min      19.9
_cell_measurement_theta_max      31.4

_exptl_crystal_description       plaquet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.4319
_exptl_absorpt_correction_T_max  0.8737
_exptl_absorpt_process_details   
'de Meulenaer and Tompa, Acta Cryst 19, 1014-1018(1965)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          ?
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         23
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        6
_diffrn_reflns_number            1862
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         74.91
_reflns_number_total             1862
_reflns_number_gt                1817
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0754P)^2^+0.1819P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         1862
_refine_ls_number_parameters     198
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.017
_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
F1 F -0.3186(3) 1.0726(2) 0.16656(8) 0.0896(6) Uani 1 1 d U . .
F2 F -0.0469(4) 1.0421(2) 0.21177(6) 0.0926(6) Uani 1 1 d U . .
O1 O 0.5782(3) 0.6160(2) 0.09291(6) 0.0596(4) Uani 1 1 d U . .
O2 O -0.0056(3) 0.3018(2) 0.13052(7) 0.0615(5) Uani 1 1 d U . .
N1 N 0.2999(3) 0.5596(2) 0.14169(7) 0.0470(4) Uani 1 1 d U . .
N2 N 0.2648(4) 0.2178(3) 0.08470(8) 0.0606(5) Uani 1 1 d U . .
H2C H 0.1798 0.1615 0.0682 0.073 Uiso 1 1 calc R . .
H2D H 0.4005 0.2207 0.0785 0.073 Uiso 1 1 calc R . .
C1 C 0.1871(4) 0.2997(3) 0.11945(8) 0.0479(5) Uani 1 1 d U . .
C2 C 0.3500(4) 0.3947(3) 0.14715(8) 0.0467(5) Uani 1 1 d U . .
C3 C 0.1016(4) 0.6302(3) 0.15903(10) 0.0565(6) Uani 1 1 d U . .
C4 C 0.1452(4) 0.8055(3) 0.15276(8) 0.0502(5) Uani 1 1 d U . .
C5 C 0.3062(5) 0.8089(3) 0.11222(9) 0.0538(5) Uani 1 1 d U . .
C6 C 0.4150(4) 0.6524(3) 0.11380(7) 0.0456(4) Uani 1 1 d U . .
C9 C -0.0576(4) 0.8925(3) 0.14488(9) 0.0558(6) Uani 1 1 d U . .
C10 C -0.1345(5) 0.9956(3) 0.17290(10) 0.0616(6) Uani 1 1 d U . .
C11 C 0.3508(5) 0.3455(3) 0.19788(9) 0.0615(6) Uani 1 1 d U . .
C12 C 0.5268(8) 0.4247(5) 0.22540(12) 0.0986(13) Uani 1 1 d U . .
Li1 Li 0.6877(7) 0.5072(5) 0.04045(15) 0.0564(9) Uani 1 1 d U . .
Cl1 Cl 0.41578(10) 0.51656(7) -0.01742(2) 0.05522(18) Uani 1 1 d U . .
O3 O 0.7203(3) 0.2896(2) 0.05822(8) 0.0614(5) Uani 1 1 d U . .
H3C H 0.756(6) 0.218(4) 0.0403(11) 0.075(10) Uiso 1 1 d D . .
H3D H 0.814(8) 0.288(5) 0.0807(13) 0.114(16) Uiso 1 1 d D . .
O4 O 0.9496(4) 0.6102(3) 0.02343(12) 0.0909(9) Uani 1 1 d U . .
H4C H 1.053(6) 0.580(5) 0.0144(13) 0.084(12) Uiso 1 1 d D . .
H4D H 0.936(9) 0.711(6) 0.0217(15) 0.14(2) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.0649(11) 0.0666(10) 0.1374(16) 0.0048(11) 0.0296(11) 0.0244(10)
F2 0.1051(16) 0.0916(13) 0.0812(10) -0.0279(9) 0.0161(11) 0.0127(14)
O1 0.0514(9) 0.0573(9) 0.0701(10) -0.0104(8) 0.0123(8) 0.0018(9)
O2 0.0456(8) 0.0637(11) 0.0751(11) -0.0060(9) 0.0067(9) -0.0019(9)
N1 0.0416(9) 0.0409(9) 0.0585(9) -0.0034(7) 0.0031(8) 0.0067(8)
N2 0.0467(11) 0.0609(12) 0.0741(12) -0.0185(10) 0.0006(10) -0.0014(11)
C1 0.0461(11) 0.0404(10) 0.0571(11) 0.0017(9) 0.0005(10) 0.0010(10)
C2 0.0428(10) 0.0398(10) 0.0575(11) -0.0048(9) -0.0016(9) 0.0077(9)
C3 0.0473(12) 0.0473(11) 0.0748(14) 0.0026(10) 0.0138(12) 0.0134(11)
C4 0.0494(12) 0.0437(10) 0.0573(11) -0.0066(9) -0.0069(10) 0.0098(10)
C5 0.0489(12) 0.0450(11) 0.0675(13) -0.0011(10) -0.0015(11) 0.0024(10)
C6 0.0432(10) 0.0444(10) 0.0492(9) -0.0082(8) -0.0040(9) -0.0020(10)
C9 0.0504(13) 0.0478(11) 0.0693(13) -0.0021(10) -0.0035(11) 0.0109(11)
C10 0.0588(14) 0.0487(12) 0.0773(15) 0.0034(11) 0.0184(12) 0.0095(12)
C11 0.0655(16) 0.0609(14) 0.0582(12) 0.0022(10) -0.0065(12) 0.0206(14)
C12 0.102(3) 0.113(3) 0.0802(18) -0.0145(19) -0.038(2) 0.023(3)
Li1 0.047(2) 0.0516(19) 0.070(2) -0.0077(18) 0.0069(18) 0.002(2)
Cl1 0.0494(3) 0.0514(3) 0.0648(3) -0.0061(2) -0.0005(2) -0.0015(2)
O3 0.0507(10) 0.0490(9) 0.0847(12) -0.0102(9) -0.0019(9) 0.0118(8)
O4 0.0524(12) 0.0587(12) 0.162(3) -0.0067(14) 0.0384(15) -0.0032(10)

_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
F1 C10 1.333(3) . ?
F2 C10 1.307(4) . ?
O1 C6 1.218(3) . ?
O1 Li1 1.904(4) . ?
O2 C1 1.236(3) . ?
N1 C6 1.340(3) . ?
N1 C3 1.460(3) . ?
N1 C2 1.466(3) . ?
N2 C1 1.316(3) . ?
N2 H2C 0.8600 . ?
N2 H2D 0.8600 . ?
C1 C2 1.525(3) . ?
C2 C11 1.521(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.548(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.482(3) . ?
C4 C5 1.536(4) . ?
C4 H4 0.9800 . ?
C5 C6 1.511(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C9 C10 1.292(4) . ?
C9 H9 0.9300 . ?
C11 C12 1.512(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Li1 O4 1.915(5) . ?
Li1 O3 1.958(5) . ?
Li1 Cl1 2.371(5) . ?
O3 H3C 0.84(4) . ?
O3 H3D 0.87(4) . ?
O4 H4C 0.74(4) . ?
O4 H4D 0.88(5) . ?

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
C6 O1 Li1 144.6(2) . . ?
C6 N1 C3 113.76(19) . . ?
C6 N1 C2 122.2(2) . . ?
C3 N1 C2 123.2(2) . . ?
C1 N2 H2C 120.0 . . ?
C1 N2 H2D 120.0 . . ?
H2C N2 H2D 120.0 . . ?
O2 C1 N2 123.8(2) . . ?
O2 C1 C2 119.8(2) . . ?
N2 C1 C2 116.4(2) . . ?
N1 C2 C11 112.03(18) . . ?
N1 C2 C1 109.03(18) . . ?
C11 C2 C1 110.8(2) . . ?
N1 C2 H2 108.3 . . ?
C11 C2 H2 108.3 . . ?
C1 C2 H2 108.3 . . ?
N1 C3 C4 102.8(2) . . ?
N1 C3 H3A 111.2 . . ?
C4 C3 H3A 111.2 . . ?
N1 C3 H3B 111.2 . . ?
C4 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C9 C4 C5 115.1(2) . . ?
C9 C4 C3 111.4(2) . . ?
C5 C4 C3 102.75(18) . . ?
C9 C4 H4 109.1 . . ?
C5 C4 H4 109.1 . . ?
C3 C4 H4 109.1 . . ?
C6 C5 C4 104.47(19) . . ?
C6 C5 H5A 110.9 . . ?
C4 C5 H5A 110.9 . . ?
C6 C5 H5B 110.9 . . ?
C4 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
O1 C6 N1 125.7(2) . . ?
O1 C6 C5 125.9(2) . . ?
N1 C6 C5 108.4(2) . . ?
C10 C9 C4 124.5(3) . . ?
C10 C9 H9 117.7 . . ?
C4 C9 H9 117.7 . . ?
C9 C10 F2 126.3(3) . . ?
C9 C10 F1 125.0(3) . . ?
F2 C10 F1 108.6(2) . . ?
C12 C11 C2 112.3(3) . . ?
C12 C11 H11A 109.1 . . ?
C2 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C2 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 Li1 O4 106.0(2) . . ?
O1 Li1 O3 107.6(2) . . ?
O4 Li1 O3 115.2(2) . . ?
O1 Li1 Cl1 106.7(2) . . ?
O4 Li1 Cl1 114.0(2) . . ?
O3 Li1 Cl1 106.8(2) . . ?
Li1 O3 H3C 125(2) . . ?
Li1 O3 H3D 106(3) . . ?
H3C O3 H3D 106(3) . . ?
Li1 O4 H4C 131(3) . . ?
Li1 O4 H4D 113(4) . . ?
H4C O4 H4D 114(4) . . ?

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
C6 N1 C2 C11 133.6(2) . . . . ?
C3 N1 C2 C11 -57.8(3) . . . . ?
C6 N1 C2 C1 -103.5(2) . . . . ?
C3 N1 C2 C1 65.2(3) . . . . ?
O2 C1 C2 N1 -64.6(3) . . . . ?
N2 C1 C2 N1 116.1(2) . . . . ?
O2 C1 C2 C11 59.2(3) . . . . ?
N2 C1 C2 C11 -120.2(2) . . . . ?
C6 N1 C3 C4 -20.3(3) . . . . ?
C2 N1 C3 C4 170.1(2) . . . . ?
N1 C3 C4 C9 150.8(2) . . . . ?
N1 C3 C4 C5 27.0(3) . . . . ?
C9 C4 C5 C6 -146.4(2) . . . . ?
C3 C4 C5 C6 -25.1(3) . . . . ?
Li1 O1 C6 N1 77.0(4) . . . . ?
Li1 O1 C6 C5 -102.1(4) . . . . ?
C3 N1 C6 O1 -175.1(2) . . . . ?
C2 N1 C6 O1 -5.4(4) . . . . ?
C3 N1 C6 C5 4.2(3) . . . . ?
C2 N1 C6 C5 173.9(2) . . . . ?
C4 C5 C6 O1 -166.7(2) . . . . ?
C4 C5 C6 N1 14.0(2) . . . . ?
C5 C4 C9 C10 -128.1(3) . . . . ?
C3 C4 C9 C10 115.4(3) . . . . ?
C4 C9 C10 F2 1.3(5) . . . . ?
C4 C9 C10 F1 -178.8(2) . . . . ?
N1 C2 C11 C12 -64.2(3) . . . . ?
C1 C2 C11 C12 173.8(3) . . . . ?
C6 O1 Li1 O4 150.7(3) . . . . ?
C6 O1 Li1 O3 -85.6(4) . . . . ?
C6 O1 Li1 Cl1 28.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        74.91
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.064





_database_code_depnum_ccdc_archive 'CCDC 941338'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_BRV.LiBr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H40 Li N4 O4, Br'
_chemical_formula_sum            'C22 H40 Br Li N4 O4'
_chemical_formula_weight         511.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   C2221
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2 '


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

_cell_length_a                   10.408(2)
_cell_length_b                   25.175(3)
_cell_length_c                   10.745(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2815.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      20.2
_cell_measurement_theta_max      37.6

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_type   Analytical
_exptl_absorpt_correction_T_min  0.4687
_exptl_absorpt_correction_T_max  0.8243
_exptl_absorpt_process_details   Alcock


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          ?
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  nonius-cad4
_diffrn_measurement_method       \q/q2\q
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        5.6
_diffrn_reflns_number            1650
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         75.07
_reflns_number_total             1650
_reflns_number_gt                1234
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       NoniusCAD4/MACH3(2000)
_computing_cell_refinement       NoniusCAD4/MACH3(2000)
_computing_data_reduction        'Platon2001 (Spek, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0753P)^2^+0.8116P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.13(5)
_chemical_absolute_configuration .
_refine_ls_number_reflns         1650
_refine_ls_number_parameters     158
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.0000 -0.0203(4) -0.2500 0.068(3) Uani 1 2 d SU . .
Br1 Br 0.57786(6) 0.0000 0.0000 0.1174(5) Uani 1 2 d S . .
O1 O 0.1461(3) 0.06811(12) 0.2400(3) 0.0651(7) Uani 1 1 d U . .
O2 O 0.0578(3) 0.02660(13) -0.1217(3) 0.0786(9) Uani 1 1 d U . .
N2 N 0.1021(3) 0.09761(13) 0.0010(4) 0.0619(8) Uani 1 1 d U . .
N1 N 0.3427(3) 0.0384(2) 0.2018(4) 0.0930(15) Uani 1 1 d U . .
H1A H 0.3519 0.0268 0.2766 0.112 Uiso 1 1 calc R . .
H1B H 0.4038 0.0347 0.1487 0.112 Uiso 1 1 calc R . .
C1 C 0.2362(3) 0.06163(18) 0.1691(4) 0.0583(10) Uani 1 1 d U . .
C2 C 0.2303(4) 0.08140(18) 0.0327(4) 0.0605(10) Uani 1 1 d U . .
C3 C 0.0246(4) 0.0681(2) -0.0701(4) 0.0652(10) Uani 1 1 d U . .
C4 C -0.1050(5) 0.0938(2) -0.0725(6) 0.0914(16) Uani 1 1 d U B .
C5 C -0.0842(6) 0.1497(2) -0.0239(6) 0.0994(18) Uani 1 1 d DU . .
C6 C 0.0397(6) 0.1447(2) 0.0500(6) 0.0933(17) Uani 1 1 d U B .
C7 C -0.1738(7) 0.1795(4) 0.0620(8) 0.097(2) Uani 0.64 1 d PDU B 1
C8 C -0.3021(7) 0.1906(4) 0.0018(10) 0.111(3) Uani 0.64 1 d PDU B 1
C9 C -0.3983(9) 0.2116(5) 0.0948(14) 0.127(5) Uani 0.64 1 d PDU B 1
C10 C 0.3312(5) 0.1238(2) 0.0067(7) 0.0903(15) Uani 1 1 d U . .
C11 C 0.3362(8) 0.1389(3) -0.1308(7) 0.122(2) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Li1 0.049(5) 0.086(6) 0.069(6) 0.000 -0.030(5) 0.000
Br1 0.0528(3) 0.2330(12) 0.0663(4) -0.0473(6) 0.000 0.000
O1 0.0561(15) 0.0835(18) 0.0558(15) -0.0038(16) 0.0098(13) -0.0063(14)
O2 0.0735(19) 0.086(2) 0.076(2) -0.0138(17) -0.0251(17) 0.0016(16)
N2 0.0620(16) 0.071(2) 0.0526(16) -0.0065(18) 0.001(2) 0.0036(15)
N1 0.0463(18) 0.179(4) 0.054(2) 0.014(3) 0.0042(16) 0.011(2)
C1 0.0404(17) 0.083(3) 0.052(2) -0.007(2) 0.0008(15) -0.0146(19)
C2 0.0530(19) 0.080(3) 0.049(2) -0.0106(19) 0.0027(15) -0.0076(18)
C3 0.052(2) 0.084(3) 0.060(3) 0.012(2) -0.0043(18) 0.000(2)
C4 0.054(2) 0.127(4) 0.092(4) 0.023(3) -0.002(2) 0.016(3)
C5 0.094(3) 0.101(3) 0.103(4) 0.032(3) 0.021(3) 0.041(3)
C6 0.122(4) 0.082(3) 0.076(3) 0.002(3) 0.001(3) 0.035(3)
C7 0.088(5) 0.092(5) 0.111(6) 0.020(4) 0.011(5) 0.021(4)
C8 0.082(4) 0.110(6) 0.142(7) 0.005(6) 0.015(5) 0.021(4)
C9 0.088(7) 0.097(8) 0.196(15) -0.021(7) 0.035(8) 0.007(6)
C7' 0.088(5) 0.092(5) 0.111(6) 0.020(4) 0.011(5) 0.021(4)
C8' 0.082(4) 0.110(6) 0.142(7) 0.005(6) 0.015(5) 0.021(4)
C9' 0.088(7) 0.097(8) 0.196(15) -0.021(7) 0.035(8) 0.007(6)
C10 0.081(3) 0.112(4) 0.078(3) -0.003(3) 0.011(4) -0.033(3)
C11 0.129(6) 0.143(6) 0.095(4) 0.029(4) 0.026(4) -0.037(5)

_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
Li1 O2 1.912(7) 4_554 ?
Li1 O2 1.912(7) . ?
Li1 O1 1.942(7) 3 ?
Li1 O1 1.942(7) 2_554 ?
O1 C1 1.219(5) . ?
O1 Li1 1.942(7) 2 ?
O2 C3 1.232(5) . ?
N2 C3 1.337(6) . ?
N2 C2 1.436(5) . ?
N2 C6 1.451(6) . ?
N1 C1 1.302(5) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
C1 C2 1.549(6) . ?
C2 C10 1.523(6) . ?
C2 H2 0.9800 . ?
C3 C4 1.497(7) . ?
C4 C5 1.517(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C7 1.5105(10) . ?
C5 C6 1.520(8) . ?
C5 C7' 1.604(13) . ?
C5 H5 0.9800 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.5100(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.5102(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7' C8' 1.527(16) . ?
C7' H71' 0.9700 . ?
C7' H72' 0.9700 . ?
C8' C9' 1.526(16) . ?
C8' H81' 0.9700 . ?
C8' H82' 0.9700 . ?
C9' H91' 0.9600 . ?
C9' H92' 0.9600 . ?
C9' H93' 0.9600 . ?
C10 C11 1.527(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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
O2 Li1 O2 103.7(5) 4_554 . ?
O2 Li1 O1 131.96(15) 4_554 3 ?
O2 Li1 O1 95.54(14) . 3 ?
O2 Li1 O1 95.54(14) 4_554 2_554 ?
O2 Li1 O1 131.96(15) . 2_554 ?
O1 Li1 O1 103.5(5) 3 2_554 ?
C1 O1 Li1 123.6(3) . 2 ?
C3 O2 Li1 139.5(4) . . ?
C3 N2 C2 122.6(4) . . ?
C3 N2 C6 113.1(4) . . ?
C2 N2 C6 124.2(4) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
O1 C1 N1 123.1(4) . . ?
O1 C1 C2 121.2(4) . . ?
N1 C1 C2 115.7(4) . . ?
N2 C2 C10 113.5(4) . . ?
N2 C2 C1 110.6(3) . . ?
C10 C2 C1 111.8(4) . . ?
N2 C2 H2 106.9 . . ?
C10 C2 H2 106.9 . . ?
C1 C2 H2 106.9 . . ?
O2 C3 N2 124.0(4) . . ?
O2 C3 C4 127.7(5) . . ?
N2 C3 C4 108.2(4) . . ?
C3 C4 C5 105.5(5) . . ?
C3 C4 H4A 110.6 . . ?
C5 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
C5 C4 H4B 110.6 . . ?
H4A C4 H4B 108.8 . . ?
C7 C5 C4 125.6(6) . . ?
C7 C5 C6 104.2(5) . . ?
C4 C5 C6 103.0(4) . . ?
C4 C5 C7' 94.5(7) . . ?
C6 C5 C7' 130.3(10) . . ?
C7 C5 H5 107.6 . . ?
C4 C5 H5 107.6 . . ?
C6 C5 H5 107.6 . . ?
C7' C5 H5 110.6 . . ?
N2 C6 C5 104.9(5) . . ?
N2 C6 H6C 110.8 . . ?
C5 C6 H6C 110.8 . . ?
N2 C6 H6D 110.8 . . ?
C5 C6 H6D 110.8 . . ?
H6C C6 H6D 108.8 . . ?
C8 C7 C5 112.1(5) . . ?
C8 C7 H7A 109.2 . . ?
C5 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C5 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C9 111.6(7) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8' C7' C5 102.7(11) . . ?
C8' C7' H71' 111.2 . . ?
C5 C7' H71' 111.2 . . ?
C8' C7' H72' 111.2 . . ?
C5 C7' H72' 111.2 . . ?
H71' C7' H72' 109.1 . . ?
C9' C8' C7' 116.5(15) . . ?
C9' C8' H81' 108.2 . . ?
C7' C8' H81' 108.2 . . ?
C9' C8' H82' 108.2 . . ?
C7' C8' H82' 108.2 . . ?
H81' C8' H82' 107.3 . . ?
C8' C9' H91' 109.5 . . ?
C8' C9' H92' 109.5 . . ?
H91' C9' H92' 109.5 . . ?
C8' C9' H93' 109.5 . . ?
H91' C9' H93' 109.5 . . ?
H92' C9' H93' 109.5 . . ?
C2 C10 C11 112.0(5) . . ?
C2 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C2 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        75.07
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 941339'