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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_ax0109
_ccdc_journal_depnumber          ?

#------------------------------------------------------------------------- 



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H50 Al Ti'
_chemical_formula_weight         461.56

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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

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                   15.0433(4)
_cell_length_b                   12.0424(3)
_cell_length_c                   16.5253(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.917(1)
_cell_angle_gamma                90.00
_cell_volume                     2796.39(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.68

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_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  'curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Duo'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32645
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         28.28
_reflns_number_total             3463
_reflns_number_gt                3122
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0391P)^2^+2.1411P] 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_number_reflns         3463
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Al1 Al 1.0000 0.67578(4) 0.2500 0.01829(11) Uani 1 2 d S . .
C1 C 1.00005(8) 0.90550(9) 0.39648(7) 0.0194(2) Uani 1 1 d . . .
C2 C 0.90704(8) 0.87526(10) 0.34058(7) 0.0203(2) Uani 1 1 d . . .
C3 C 0.86782(8) 0.96671(10) 0.28425(7) 0.0221(2) Uani 1 1 d . . .
C4 C 0.93421(8) 1.05518(10) 0.30857(7) 0.0224(2) Uani 1 1 d . . .
C5 C 1.01761(8) 1.01589(9) 0.37594(7) 0.0208(2) Uani 1 1 d . . .
C6 C 1.06652(9) 0.84131(10) 0.47183(7) 0.0246(2) Uani 1 1 d . . .
H6A H 1.1240 0.8217 0.4601 0.037 Uiso 1 1 calc R . .
H6B H 1.0349 0.7734 0.4802 0.037 Uiso 1 1 calc R . .
H6C H 1.0840 0.8870 0.5243 0.037 Uiso 1 1 calc R . .
C7 C 0.84908(8) 0.77667(10) 0.34751(8) 0.0266(2) Uani 1 1 d . . .
H7A H 0.7982 0.8010 0.3674 0.040 Uiso 1 1 calc R . .
H7B H 0.8901 0.7234 0.3890 0.040 Uiso 1 1 calc R . .
H7C H 0.8211 0.7412 0.2906 0.040 Uiso 1 1 calc R . .
C8 C 0.76831(8) 0.97025(12) 0.21845(9) 0.0320(3) Uani 1 1 d . . .
H8A H 0.7225 0.9683 0.2482 0.048 Uiso 1 1 calc R . .
H8B H 0.7580 0.9060 0.1798 0.048 Uiso 1 1 calc R . .
H8C H 0.7596 1.0388 0.1845 0.048 Uiso 1 1 calc R . .
C9 C 0.90994(10) 1.17431(10) 0.28305(9) 0.0317(3) Uani 1 1 d . . .
H9A H 0.8797 1.1795 0.2199 0.048 Uiso 1 1 calc R . .
H9B H 0.9682 1.2190 0.3024 0.048 Uiso 1 1 calc R . .
H9C H 0.8661 1.2021 0.3102 0.048 Uiso 1 1 calc R . .
C10 C 1.10366(9) 1.08195(10) 0.42792(8) 0.0271(2) Uani 1 1 d . . .
H10A H 1.1083 1.0843 0.4886 0.041 Uiso 1 1 calc R . .
H10B H 1.0980 1.1577 0.4049 0.041 Uiso 1 1 calc R . .
H10C H 1.1609 1.0469 0.4242 0.041 Uiso 1 1 calc R . .
C11 C 0.99570(8) 0.57752(10) 0.15190(7) 0.0229(2) Uani 1 1 d . . .
H11A H 0.9885 0.6234 0.1002 0.028 Uiso 1 1 calc R . .
H11B H 1.0563 0.5360 0.1672 0.028 Uiso 1 1 calc R . .
C12 C 0.91230(9) 0.49493(10) 0.13053(8) 0.0277(2) Uani 1 1 d . . .
H12 H 0.9205 0.4503 0.1837 0.033 Uiso 1 1 calc R . .
C13 C 0.91042(13) 0.41492(12) 0.05815(10) 0.0438(4) Uani 1 1 d . . .
H13A H 0.8586 0.3614 0.0485 0.066 Uiso 1 1 calc R . .
H13B H 0.9712 0.3752 0.0748 0.066 Uiso 1 1 calc R . .
H13C H 0.9003 0.4568 0.0048 0.066 Uiso 1 1 calc R . .
C14 C 0.81729(10) 0.55591(13) 0.10507(10) 0.0391(3) Uani 1 1 d . . .
H14A H 0.8075 0.5997 0.0526 0.059 Uiso 1 1 calc R . .
H14B H 0.8178 0.6054 0.1523 0.059 Uiso 1 1 calc R . .
H14C H 0.7657 0.5018 0.0940 0.059 Uiso 1 1 calc R . .
Ti1 Ti 1.0000 0.90746(2) 0.2500 0.01515(8) Uani 1 2 d S . .
H1 H 1.0747(11) 0.7800(12) 0.2922(10) 0.032(4) Uiso 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
Al1 0.0185(2) 0.0186(2) 0.0177(2) 0.000 0.00639(17) 0.000
C1 0.0205(5) 0.0226(5) 0.0157(5) -0.0016(4) 0.0075(4) 0.0020(4)
C2 0.0185(5) 0.0250(5) 0.0190(5) -0.0026(4) 0.0088(4) 0.0007(4)
C3 0.0177(5) 0.0273(6) 0.0213(5) -0.0015(4) 0.0069(4) 0.0048(4)
C4 0.0240(5) 0.0216(5) 0.0210(5) -0.0015(4) 0.0074(4) 0.0053(4)
C5 0.0227(5) 0.0212(5) 0.0177(5) -0.0033(4) 0.0062(4) 0.0016(4)
C6 0.0277(6) 0.0266(6) 0.0174(5) 0.0004(4) 0.0056(4) 0.0020(4)
C7 0.0225(5) 0.0310(6) 0.0302(6) -0.0026(5) 0.0144(5) -0.0036(5)
C8 0.0177(5) 0.0437(7) 0.0314(6) 0.0005(5) 0.0048(5) 0.0060(5)
C9 0.0357(7) 0.0242(6) 0.0329(6) 0.0016(5) 0.0093(5) 0.0097(5)
C10 0.0293(6) 0.0254(6) 0.0222(5) -0.0049(4) 0.0039(5) -0.0033(5)
C11 0.0247(5) 0.0224(5) 0.0216(5) -0.0008(4) 0.0081(4) 0.0024(4)
C12 0.0355(6) 0.0224(5) 0.0224(5) -0.0018(4) 0.0069(5) -0.0035(5)
C13 0.0642(10) 0.0274(7) 0.0365(8) -0.0108(6) 0.0141(7) -0.0041(6)
C14 0.0285(7) 0.0392(7) 0.0432(8) -0.0084(6) 0.0051(6) -0.0077(6)
Ti1 0.01415(13) 0.01641(13) 0.01410(13) 0.000 0.00406(9) 0.000

_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
Al1 C11 1.9893(12) . ?
Al1 C11 1.9893(12) 2_755 ?
Al1 Ti1 2.7901(5) . ?
Al1 H1 1.662(15) . ?
C1 C5 1.4199(16) . ?
C1 C2 1.4215(15) . ?
C1 C6 1.5030(15) . ?
C1 Ti1 2.4205(10) . ?
C2 C3 1.4266(16) . ?
C2 C7 1.5015(16) . ?
C2 Ti1 2.4168(11) . ?
C3 C4 1.4168(16) . ?
C3 C8 1.5043(16) . ?
C3 Ti1 2.3637(11) . ?
C4 C5 1.4284(15) . ?
C4 C9 1.5031(16) . ?
C4 Ti1 2.4009(11) . ?
C5 C10 1.5008(16) . ?
C5 Ti1 2.3901(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.5400(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C14 1.5262(19) . ?
C12 C13 1.5282(18) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Ti1 C3 2.3637(11) 2_755 ?
Ti1 C5 2.3900(11) 2_755 ?
Ti1 C4 2.4009(11) 2_755 ?
Ti1 C2 2.4167(11) 2_755 ?
Ti1 C1 2.4204(10) 2_755 ?
Ti1 H1 1.883(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
C11 Al1 C11 107.00(7) . 2_755 ?
C11 Al1 Ti1 126.50(4) . . ?
C11 Al1 Ti1 126.50(4) 2_755 . ?
C11 Al1 H1 127.7(5) . . ?
C11 Al1 H1 106.7(5) 2_755 . ?
Ti1 Al1 H1 41.0(5) . . ?
C5 C1 C2 107.97(10) . . ?
C5 C1 C6 123.64(10) . . ?
C2 C1 C6 128.02(10) . . ?
C5 C1 Ti1 71.67(6) . . ?
C2 C1 Ti1 72.77(6) . . ?
C6 C1 Ti1 126.60(7) . . ?
C1 C2 C3 107.95(10) . . ?
C1 C2 C7 128.07(10) . . ?
C3 C2 C7 122.96(10) . . ?
C1 C2 Ti1 73.05(6) . . ?
C3 C2 Ti1 70.61(6) . . ?
C7 C2 Ti1 130.87(8) . . ?
C4 C3 C2 108.06(10) . . ?
C4 C3 C8 127.04(11) . . ?
C2 C3 C8 124.52(11) . . ?
C4 C3 Ti1 74.14(6) . . ?
C2 C3 Ti1 74.68(6) . . ?
C8 C3 Ti1 122.72(8) . . ?
C3 C4 C5 107.82(10) . . ?
C3 C4 C9 124.21(11) . . ?
C5 C4 C9 126.34(11) . . ?
C3 C4 Ti1 71.27(6) . . ?
C5 C4 Ti1 72.24(6) . . ?
C9 C4 Ti1 133.46(9) . . ?
C1 C5 C4 108.05(10) . . ?
C1 C5 C10 123.75(10) . . ?
C4 C5 C10 127.49(11) . . ?
C1 C5 Ti1 74.01(6) . . ?
C4 C5 Ti1 73.07(6) . . ?
C10 C5 Ti1 126.36(8) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Al1 110.97(8) . . ?
C12 C11 H11A 109.4 . . ?
Al1 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
Al1 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C14 C12 C13 109.49(12) . . ?
C14 C12 C11 111.01(10) . . ?
C13 C12 C11 111.88(11) . . ?
C14 C12 H12 108.1 . . ?
C13 C12 H12 108.1 . . ?
C11 C12 H12 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 Ti1 C3 144.87(6) . 2_755 ?
C3 Ti1 C5 101.68(4) . 2_755 ?
C3 Ti1 C5 57.85(4) 2_755 2_755 ?
C3 Ti1 C5 57.85(4) . . ?
C3 Ti1 C5 101.68(4) 2_755 . ?
C5 Ti1 C5 113.78(6) 2_755 . ?
C3 Ti1 C4 112.09(4) . 2_755 ?
C3 Ti1 C4 34.59(4) 2_755 2_755 ?
C5 Ti1 C4 34.69(4) 2_755 2_755 ?
C5 Ti1 C4 90.73(4) . 2_755 ?
C3 Ti1 C4 34.59(4) . . ?
C3 Ti1 C4 112.09(4) 2_755 . ?
C5 Ti1 C4 90.73(4) 2_755 . ?
C5 Ti1 C4 34.69(4) . . ?
C4 Ti1 C4 84.39(6) 2_755 . ?
C3 Ti1 C2 156.78(4) . 2_755 ?
C3 Ti1 C2 34.70(4) 2_755 2_755 ?
C5 Ti1 C2 57.12(4) 2_755 2_755 ?
C5 Ti1 C2 135.90(4) . 2_755 ?
C4 Ti1 C2 57.06(4) 2_755 2_755 ?
C4 Ti1 C2 141.40(4) . 2_755 ?
C3 Ti1 C2 34.70(4) . . ?
C3 Ti1 C2 156.78(4) 2_755 . ?
C5 Ti1 C2 135.90(4) 2_755 . ?
C5 Ti1 C2 57.12(4) . . ?
C4 Ti1 C2 141.40(4) 2_755 . ?
C4 Ti1 C2 57.06(4) . . ?
C2 Ti1 C2 161.53(6) 2_755 . ?
C3 Ti1 C1 122.86(4) . 2_755 ?
C3 Ti1 C1 57.55(4) 2_755 2_755 ?
C5 Ti1 C1 34.33(4) 2_755 2_755 ?
C5 Ti1 C1 146.77(4) . 2_755 ?
C4 Ti1 C1 57.12(4) 2_755 2_755 ?
C4 Ti1 C1 123.88(4) . 2_755 ?
C2 Ti1 C1 34.18(4) 2_755 2_755 ?
C2 Ti1 C1 145.50(4) . 2_755 ?
C3 Ti1 C1 57.55(4) . . ?
C3 Ti1 C1 122.86(4) 2_755 . ?
C5 Ti1 C1 146.77(4) 2_755 . ?
C5 Ti1 C1 34.33(4) . . ?
C4 Ti1 C1 123.88(4) 2_755 . ?
C4 Ti1 C1 57.12(4) . . ?
C2 Ti1 C1 145.50(4) 2_755 . ?
C2 Ti1 C1 34.18(4) . . ?
C1 Ti1 C1 178.88(5) 2_755 . ?
C3 Ti1 Al1 107.57(3) . . ?
C3 Ti1 Al1 107.57(3) 2_755 . ?
C5 Ti1 Al1 123.11(3) 2_755 . ?
C5 Ti1 Al1 123.11(3) . . ?
C4 Ti1 Al1 137.81(3) 2_755 . ?
C4 Ti1 Al1 137.81(3) . . ?
C2 Ti1 Al1 80.76(3) 2_755 . ?
C2 Ti1 Al1 80.76(3) . . ?
C1 Ti1 Al1 89.44(3) 2_755 . ?
C1 Ti1 Al1 89.44(3) . . ?
C3 Ti1 H1 126.8(5) . . ?
C3 Ti1 H1 83.9(5) 2_755 . ?
C5 Ti1 H1 129.3(5) 2_755 . ?
C5 Ti1 H1 104.9(5) . . ?
C4 Ti1 H1 118.4(5) 2_755 . ?
C4 Ti1 H1 137.1(5) . . ?
C2 Ti1 H1 72.4(5) 2_755 . ?
C2 Ti1 H1 92.3(5) . . ?
C1 Ti1 H1 98.6(5) 2_755 . ?
C1 Ti1 H1 80.5(5) . . ?
Al1 Ti1 H1 35.4(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.044
_database_code_depnum_ccdc_archive 'CCDC 936330'