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

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_2014kmjdc99a1x_ml
_database_code_depnum_ccdc_archive 'CCDC 1024072'
_audit_update_record             
;
2014-09-12 deposited with the CCDC.
2014-12-01 downloaded from the CCDC.
;
_audit_creation_date             2014-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014-3
_chemical_name_common            
di(Iodo)-(1,4,10,13-tetraoxa-7,16-diselena18-crown-6)-ytterbium(ii)
_chemical_name_systematic        
di(Iodo)-(1,4,10,13-tetraoxa-7,16-diselenacyclooctadecane)-ytterbium(ii)
_chemical_formula_moiety         'C12 H24 I2 O4 Se2 Yb'
_chemical_formula_sum            'C12 H24 I2 O4 Se2 Yb'
_chemical_formula_weight         817.07
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   10.835(2)
_cell_length_b                   11.819(2)
_cell_length_c                   15.214(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.989(2)
_cell_angle_gamma                90
_cell_volume                     1945.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2736
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    11.731
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6782
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.552
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
scan:
	Number of images: 254
	           Slice: -110.0000 - 17.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -60.0000
	             Phi: 0.0000
	             XTD: 44.8960
	          2theta: -19.8261
scan:
	Number of images: 252
	           Slice: -110.0000 - 16.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -70.0000
	             Phi: 225.0000
	             XTD: 44.8960
	          2theta: -19.8261
scan:
	Number of images: 112
	           Slice: -67.0000 - -11.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -70.0000
	             Phi: 135.0000
	             XTD: 44.8960
	          2theta: -19.8261
scan:
	Number of images: 64
	           Slice: -51.0000 - -19.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 45.0000
	             XTD: 44.8960
	          2theta: -19.8261
scan:
	Number of images: 60
	           Slice: 10.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 135.0000
	             XTD: 44.8960
	          2theta: -19.8261
;
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.037650
_diffrn_orient_matrix_UB_12      0.083014
_diffrn_orient_matrix_UB_13      0.015232
_diffrn_orient_matrix_UB_21      -0.075799
_diffrn_orient_matrix_UB_22      -0.030296
_diffrn_orient_matrix_UB_23      -0.022244
_diffrn_orient_matrix_UB_31      -0.013042
_diffrn_orient_matrix_UB_32      -0.013663
_diffrn_orient_matrix_UB_33      0.063051
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2185
_reflns_number_total             2201
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.485
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.272
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         2201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+5.0964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.1071(4) -0.0620(4) 0.4122(3) 0.0188(8) Uani 1 1 d . . . . .
H1A H 0.0951 -0.0209 0.4678 0.023 Uiso 1 1 calc R . . . .
H1B H 0.1632 -0.1266 0.4253 0.023 Uiso 1 1 calc R . . . .
C2 C 0.2689(4) 0.0663(4) 0.3907(3) 0.0201(8) Uani 1 1 d . . . . .
H2A H 0.3106 0.0139 0.4335 0.024 Uiso 1 1 calc R . . . .
H2B H 0.2442 0.1348 0.4229 0.024 Uiso 1 1 calc R . . . .
C6 C 0.0150(4) -0.1044(4) 0.1257(3) 0.0189(8) Uani 1 1 d . . . . .
H6A H 0.0030 -0.1492 0.1796 0.023 Uiso 1 1 calc R . . . .
H6B H 0.0549 -0.1532 0.0826 0.023 Uiso 1 1 calc R . . . .
C5 C 0.2216(4) -0.0311(4) 0.1446(3) 0.0204(9) Uani 1 1 d . . . . .
H5A H 0.2369 -0.0840 0.0959 0.024 Uiso 1 1 calc R . . . .
H5B H 0.2513 -0.0668 0.2006 0.024 Uiso 1 1 calc R . . . .
C4 C 0.2888(4) 0.0780(4) 0.1315(3) 0.0221(9) Uani 1 1 d . . . . .
H4A H 0.2566 0.1128 0.0757 0.027 Uiso 1 1 calc R . . . .
H4B H 0.3774 0.0611 0.1253 0.027 Uiso 1 1 calc R . . . .
C3 C 0.3567(4) 0.0987(4) 0.3210(3) 0.0214(8) Uani 1 1 d . . . . .
H3A H 0.3914 0.0292 0.2956 0.026 Uiso 1 1 calc R . . . .
H3B H 0.4261 0.1430 0.3484 0.026 Uiso 1 1 calc R . . . .
Yb1 Yb 0.0000 0.12666(2) 0.2500 0.01527(12) Uani 1 2 d S T P . .
I1 I 0.00019(2) 0.29817(3) 0.08983(2) 0.02092(12) Uani 1 1 d . . . . .
Se1 Se -0.27472(4) 0.18828(4) 0.27367(3) 0.01970(14) Uani 1 1 d . . . . .
O2 O 0.0912(3) -0.0068(3) 0.1465(2) 0.0197(6) Uani 1 1 d . . . . .
O1 O 0.1605(3) 0.0123(3) 0.3499(2) 0.0191(6) 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 0.0147(18) 0.023(2) 0.0191(18) 0.0030(16) 0.0020(15) 0.0014(16)
C2 0.0139(18) 0.024(2) 0.022(2) -0.0009(17) -0.0038(16) 0.0007(16)
C6 0.0158(19) 0.021(2) 0.0199(19) -0.0040(17) 0.0014(16) -0.0021(16)
C5 0.0127(19) 0.026(2) 0.023(2) -0.0029(17) 0.0019(16) 0.0047(16)
C4 0.0128(18) 0.032(3) 0.021(2) -0.0039(17) 0.0039(15) -0.0022(17)
C3 0.0145(19) 0.024(2) 0.025(2) 0.0038(18) -0.0031(16) -0.0010(17)
Yb1 0.00924(16) 0.01820(18) 0.01842(16) 0.000 0.00129(10) 0.000
I1 0.01729(18) 0.0223(2) 0.02321(18) 0.00234(10) 0.00094(12) 0.00184(10)
Se1 0.0135(2) 0.0212(3) 0.0244(2) -0.00114(16) 0.00004(16) 0.00235(15)
O2 0.0094(13) 0.0230(16) 0.0267(16) -0.0018(13) 0.0016(11) -0.0016(12)
O1 0.0142(14) 0.0237(16) 0.0194(14) 0.0028(12) -0.0001(11) -0.0031(12)

_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 C6 1.502(6) 2 ?
C1 O1 1.437(5) . ?
C2 C3 1.511(6) . ?
C2 O1 1.449(5) . ?
C6 C1 1.502(6) 2 ?
C6 O2 1.444(5) . ?
C5 C4 1.499(7) . ?
C5 O2 1.443(5) . ?
C4 Se1 1.956(5) 2 ?
C3 Se1 1.962(5) 2 ?
Yb1 I1 3.1699(5) 2 ?
Yb1 I1 3.1699(5) . ?
Yb1 Se1 3.1036(7) 2 ?
Yb1 Se1 3.1036(7) . ?
Yb1 O2 2.472(3) . ?
Yb1 O2 2.472(3) 2 ?
Yb1 O1 2.624(3) . ?
Yb1 O1 2.624(3) 2 ?
Se1 C4 1.956(5) 2 ?
Se1 C3 1.962(5) 2 ?

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
O1 C1 C6 109.1(3) . 2 ?
O1 C2 C3 109.6(3) . . ?
O2 C6 C1 107.4(4) . 2 ?
O2 C5 C4 108.3(4) . . ?
C5 C4 Se1 114.7(3) . 2 ?
C2 C3 Se1 112.0(3) . 2 ?
I1 Yb1 I1 100.488(19) . 2 ?
Se1 Yb1 I1 73.841(10) 2 . ?
Se1 Yb1 I1 88.750(11) . . ?
Se1 Yb1 I1 73.840(10) . 2 ?
Se1 Yb1 I1 88.750(11) 2 2 ?
Se1 Yb1 Se1 152.86(2) 2 . ?
O2 Yb1 I1 84.37(8) 2 2 ?
O2 Yb1 I1 84.37(8) . . ?
O2 Yb1 I1 156.12(7) . 2 ?
O2 Yb1 I1 156.12(7) 2 . ?
O2 Yb1 Se1 70.00(7) 2 . ?
O2 Yb1 Se1 129.91(7) 2 2 ?
O2 Yb1 Se1 129.91(7) . . ?
O2 Yb1 Se1 70.00(7) . 2 ?
O2 Yb1 O2 100.69(15) 2 . ?
O2 Yb1 O1 64.99(9) . 2 ?
O2 Yb1 O1 76.42(10) 2 2 ?
O2 Yb1 O1 76.42(10) . . ?
O2 Yb1 O1 64.99(9) 2 . ?
O1 Yb1 I1 84.92(7) . 2 ?
O1 Yb1 I1 138.38(7) . . ?
O1 Yb1 I1 84.91(7) 2 . ?
O1 Yb1 I1 138.38(7) 2 2 ?
O1 Yb1 Se1 64.99(7) . 2 ?
O1 Yb1 Se1 131.64(7) . . ?
O1 Yb1 Se1 65.00(7) 2 . ?
O1 Yb1 Se1 131.64(7) 2 2 ?
O1 Yb1 O1 117.98(14) 2 . ?
C4 Se1 C3 97.6(2) 2 2 ?
C4 Se1 Yb1 92.37(13) 2 . ?
C3 Se1 Yb1 100.87(13) 2 . ?
C6 O2 Yb1 113.9(2) . . ?
C5 O2 C6 112.7(3) . . ?
C5 O2 Yb1 124.3(3) . . ?
C1 O1 C2 109.4(3) . . ?
C1 O1 Yb1 114.8(2) . . ?
C2 O1 Yb1 121.3(3) . . ?

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
C1 C6 O2 C5 -153.3(3) 2 . . . ?
C1 C6 O2 Yb1 57.9(4) 2 . . . ?
C6 C1 O1 C2 171.7(3) 2 . . . ?
C6 C1 O1 Yb1 31.4(4) 2 . . . ?
C4 C5 O2 C6 158.2(3) . . . . ?
C4 C5 O2 Yb1 -56.9(4) . . . . ?
C3 C2 O1 C1 153.8(4) . . . . ?
C3 C2 O1 Yb1 -68.9(4) . . . . ?
O2 C5 C4 Se1 62.9(4) . . . 2 ?
O1 C2 C3 Se1 52.7(4) . . . 2 ?

_shelx_res_file                  
;
TITL shelx in C2/c
CELL 0.71073 10.8353 11.8195 15.2138 90 92.989 90
ZERR 4 0.002 0.0021 0.0027 0 0.002 0
LATT 7
SYMM -X,+Y,0.5-Z

SFAC C H O Se I Yb
UNIT 48 96 16 8 8 4

L.S. 4
PLAN  20
SIZE 0.08 0.07 0.03
TEMP -173.15
MORE -1
BOND
CONF
fmap 2
acta
MERG 2
REM <HKL>C:\Martins%20Files\Xray\2014Kmjdc99a1x_ml\2014kmjdc99a1x_ml.hkl</HKL>

WGHT    0.060700    5.096400
FVAR       0.16163
C1    1    0.107088   -0.062017    0.412234    11.00000    0.01475    0.02279 =
         0.01908    0.00299    0.00205    0.00143
AFIX  23
H1A   2    0.095058   -0.020899    0.467830    11.00000   -1.20000
H1B   2    0.163223   -0.126626    0.425316    11.00000   -1.20000
AFIX   0
C2    1    0.268941    0.066327    0.390735    11.00000    0.01393    0.02364 =
         0.02226   -0.00091   -0.00383    0.00074
AFIX  23
H2A   2    0.310601    0.013895    0.433480    11.00000   -1.20000
H2B   2    0.244151    0.134760    0.422936    11.00000   -1.20000
AFIX   0
C6    1    0.015016   -0.104385    0.125749    11.00000    0.01580    0.02103 =
         0.01986   -0.00400    0.00135   -0.00206
AFIX  23
H6A   2    0.002995   -0.149231    0.179593    11.00000   -1.20000
H6B   2    0.054920   -0.153197    0.082612    11.00000   -1.20000
AFIX   0
C5    1    0.221598   -0.031111    0.144577    11.00000    0.01267    0.02600 =
         0.02258   -0.00285    0.00191    0.00471
AFIX  23
H5A   2    0.236883   -0.083999    0.095870    11.00000   -1.20000
H5B   2    0.251320   -0.066843    0.200607    11.00000   -1.20000
AFIX   0
C4    1    0.288780    0.078025    0.131518    11.00000    0.01284    0.03240 =
         0.02147   -0.00393    0.00389   -0.00225
AFIX  23
H4A   2    0.256591    0.112765    0.075716    11.00000   -1.20000
H4B   2    0.377376    0.061092    0.125277    11.00000   -1.20000
AFIX   0
C3    1    0.356728    0.098692    0.320964    11.00000    0.01446    0.02422 =
         0.02501    0.00380   -0.00308   -0.00095
AFIX  23
H3A   2    0.391442    0.029175    0.295644    11.00000   -1.20000
H3B   2    0.426071    0.142962    0.348422    11.00000   -1.20000
AFIX   0
YB1   6    0.000000    0.126657    0.250000    10.50000    0.00924    0.01820 =
         0.01842    0.00000    0.00129    0.00000
I1    5    0.000189    0.298168    0.089829    11.00000    0.01729    0.02226 =
         0.02321    0.00234    0.00094    0.00184
SE1   4   -0.274721    0.188276    0.273667    11.00000    0.01347    0.02118 =
         0.02437   -0.00114    0.00004    0.00235
O2    3    0.091223   -0.006788    0.146455    11.00000    0.00943    0.02303 =
         0.02665   -0.00180    0.00163   -0.00159
O1    3    0.160507    0.012282    0.349855    11.00000    0.01416    0.02368 =
         0.01939    0.00283   -0.00013   -0.00309
HKLF 4

REM  shelx in C2/c
REM R1 =  0.0339 for    2185 Fo > 4sig(Fo)  and  0.0341 for all    2201 data
REM     96 parameters refined using      0 restraints

END

WGHT      0.0611      5.1500

REM Highest difference peak  2.485,  deepest hole -0.941,  1-sigma level  0.272
Q1    1   0.0211  0.1149  0.3026  11.00000  0.05    2.48
Q2    1   0.0185  0.2815  0.1383  11.00000  0.05    2.14
Q3    1  -0.0434  0.2660  0.0517  11.00000  0.05    1.46
Q4    1  -0.2312  0.2449  0.2977  11.00000  0.05    1.20
Q5    1   0.0387  0.1854  0.2680  11.00000  0.05    1.16
Q6    1   0.0428 -0.0487  0.3787  11.00000  0.05    1.08
Q7    1  -0.0429  0.3494  0.0664  11.00000  0.05    0.98
Q8    1   0.0417 -0.2031  0.1975  11.00000  0.05    0.86
Q9    1  -0.0456  0.2064  0.1318  11.00000  0.05    0.85
Q10   1  -0.2357  0.1451  0.3017  11.00000  0.05    0.84
Q11   1  -0.0407 -0.1833 -0.0123  11.00000  0.05    0.82
Q12   1   0.0134 -0.0637  0.1889  11.00000  0.05    0.77
Q13   1   0.0354  0.2183  0.0407  11.00000  0.05    0.76
Q14   1   0.3729  0.1195  0.4676  11.00000  0.05    0.74
Q15   1  -0.2747  0.1917  0.2273  11.00000  0.05    0.74
Q16   1   0.0219  0.1100  0.3550  11.00000  0.05    0.73
Q17   1   0.1040  0.1963  0.1396  11.00000  0.05    0.71
Q18   1   0.3987  0.1191  0.0198  11.00000  0.05    0.71
Q19   1  -0.0170 -0.0724  0.0722  11.00000  0.05    0.70
Q20   1   0.4711 -0.0256  0.2939  11.00000  0.05    0.69
;
_shelx_res_checksum              92997
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
