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

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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
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_2601

_audit_creation_method           'SHELXL-2014 & ZCIF'
_chemical_name_systematic        
;
organic
;
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H20 Cl2 O3'
_chemical_formula_sum            'C21 H20 Cl2 O3'
_chemical_formula_weight         391.27

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.9383(8)
_cell_length_b                   11.4949(8)
_cell_length_c                   15.5104(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1950.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26196
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      30.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.40
_exptl_absorpt_coefficient_mu    0.350
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            32314
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.205
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5686
_reflns_number_gt                5582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Apex2 (Bruker, 2010)'
_computing_cell_refinement       Apex2
_computing_data_reduction        'Apex2, Saint'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  'Apex2, SHELXL-2014, Platon (Spek, 1990)'

_refine_special_details          
;
H atoms were positioned from gemometric considerations and refined as riding 
on the attached atoms with Uiso constrained to be 20% larger (for methyl
group 50% larger) than Ueqv of the attached atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+0.7200P] where P=(Fo²+2Fc²)/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 x determined using 2428 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5686 # 3198 w/o Fiedel pairs
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0525
_refine_ls_wR_factor_gt          0.0523
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.48894(4) 0.39350(4) 0.27134(3) 0.03457(9) Uani 1 1 d . . . . .
Cl2 Cl -0.35057(4) 0.66732(4) 0.35082(3) 0.03523(9) Uani 1 1 d . . . . .
C1 C 0.27142(14) 0.37493(12) 0.52088(9) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.20270(14) 0.33316(13) 0.60250(10) 0.0248(3) Uani 1 1 d . . . . .
O2 O 0.24631(11) 0.26952(10) 0.65606(8) 0.0341(3) Uani 1 1 d . . . . .
C3 C 0.07609(14) 0.38526(14) 0.60179(10) 0.0268(3) Uani 1 1 d . . . . .
H3A H 0.0477 0.4010 0.6613 0.032 Uiso 1 1 calc R U . . .
H3B H 0.0173 0.3320 0.5735 0.032 Uiso 1 1 calc R U . . .
C4 C 0.08843(14) 0.49945(13) 0.55044(10) 0.0241(3) Uani 1 1 d . . . . .
H4 H 0.1121 0.5622 0.5919 0.029 Uiso 1 1 calc R U . . .
C5 C 0.19713(13) 0.47840(12) 0.49043(10) 0.0228(3) Uani 1 1 d . . . . .
C6 C 0.22704(14) 0.54196(13) 0.42088(10) 0.0258(3) Uani 1 1 d . . . . .
H6 H 0.1782 0.6083 0.4086 0.031 Uiso 1 1 calc R U . . .
C7 C 0.32776(14) 0.51757(14) 0.36308(10) 0.0278(3) Uani 1 1 d . . . . .
H7 H 0.3678 0.5815 0.3365 0.033 Uiso 1 1 calc R U . . .
C8 C 0.36816(13) 0.40933(14) 0.34468(10) 0.0266(3) Uani 1 1 d . . . . .
C9 C 0.31560(14) 0.30080(13) 0.37336(10) 0.0269(3) Uani 1 1 d . . . . .
H9 H 0.3164 0.2371 0.3343 0.032 Uiso 1 1 calc R U . . .
C10 C 0.26572(14) 0.28375(13) 0.45128(10) 0.0252(3) Uani 1 1 d . . . . .
H10 H 0.2256 0.2121 0.4629 0.030 Uiso 1 1 calc R U . . .
C11 C 0.40261(13) 0.40341(12) 0.54907(9) 0.0226(3) Uani 1 1 d . . . . .
O11 O 0.39898(9) 0.49296(9) 0.60425(7) 0.0233(2) Uani 1 1 d . . . . .
O12 O 0.49150(11) 0.34857(10) 0.52881(7) 0.0305(2) Uani 1 1 d . . . . .
C12 C 0.50610(14) 0.52101(12) 0.65957(9) 0.0235(3) Uani 1 1 d . . . . .
C13 C 0.45526(17) 0.61406(15) 0.71949(11) 0.0334(3) Uani 1 1 d . . . . .
H13A H 0.4259 0.6801 0.6853 0.050 Uiso 1 1 calc R U . . .
H13B H 0.5198 0.6404 0.7587 0.050 Uiso 1 1 calc R U . . .
H13C H 0.3874 0.5816 0.7530 0.050 Uiso 1 1 calc R U . . .
C14 C 0.54255(19) 0.41310(15) 0.71000(11) 0.0369(4) Uani 1 1 d . . . . .
H14A H 0.4717 0.3840 0.7421 0.055 Uiso 1 1 calc R U . . .
H14B H 0.6083 0.4328 0.7504 0.055 Uiso 1 1 calc R U . . .
H14C H 0.5711 0.3530 0.6700 0.055 Uiso 1 1 calc R U . . .
C15 C 0.60885(17) 0.56862(17) 0.60429(13) 0.0382(4) Uani 1 1 d . . . . .
H15A H 0.6398 0.5070 0.5665 0.057 Uiso 1 1 calc R U . . .
H15B H 0.6751 0.5965 0.6415 0.057 Uiso 1 1 calc R U . . .
H15C H 0.5781 0.6331 0.5692 0.057 Uiso 1 1 calc R U . . .
C41 C -0.02592(13) 0.53880(12) 0.50402(10) 0.0227(3) Uani 1 1 d . . . . .
C42 C -0.06410(15) 0.65460(13) 0.50967(11) 0.0275(3) Uani 1 1 d . . . . .
H42 H -0.0208 0.7070 0.5458 0.033 Uiso 1 1 calc R U . . .
C43 C -0.16445(15) 0.69430(13) 0.46323(11) 0.0287(3) Uani 1 1 d . . . . .
H43 H -0.1891 0.7734 0.4668 0.034 Uiso 1 1 calc R U . . .
C44 C -0.22760(13) 0.61709(14) 0.41203(9) 0.0245(3) Uani 1 1 d . . . . .
C45 C -0.19420(14) 0.50061(13) 0.40616(10) 0.0243(3) Uani 1 1 d . . . . .
H45 H -0.2400 0.4480 0.3717 0.029 Uiso 1 1 calc R U . . .
C46 C -0.09243(14) 0.46273(12) 0.45173(10) 0.0241(3) Uani 1 1 d . . . . .
H46 H -0.0676 0.3838 0.4473 0.029 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C8 1.7529(16) . ?
Cl2 C44 1.7447(15) . ?
C1 C10 1.506(2) . ?
C1 C5 1.5160(19) . ?
C1 C11 1.535(2) . ?
C1 C2 1.549(2) . ?
C2 O2 1.2053(19) . ?
C2 C3 1.509(2) . ?
C3 C4 1.541(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C41 1.512(2) . ?
C4 C5 1.529(2) . ?
C4 H4 1.0000 . ?
C5 C6 1.343(2) . ?
C6 C7 1.448(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.351(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.444(2) . ?
C9 C10 1.340(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O12 1.2006(18) . ?
C11 O11 1.3393(17) . ?
O11 C12 1.4877(17) . ?
C12 C15 1.516(2) . ?
C12 C14 1.520(2) . ?
C12 C13 1.522(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C41 C46 1.397(2) . ?
C41 C42 1.398(2) . ?
C42 C43 1.390(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(2) . ?
C45 C46 1.389(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

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
C10 C1 C5 107.49(12) . . ?
C10 C1 C11 113.03(12) . . ?
C5 C1 C11 114.99(12) . . ?
C10 C1 C2 110.49(12) . . ?
C5 C1 C2 103.76(12) . . ?
C11 C1 C2 106.68(11) . . ?
O2 C2 C3 127.53(15) . . ?
O2 C2 C1 124.02(14) . . ?
C3 C2 C1 108.45(12) . . ?
C2 C3 C4 105.16(12) . . ?
C2 C3 H3A 110.7 . . ?
C4 C3 H3A 110.7 . . ?
C2 C3 H3B 110.7 . . ?
C4 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C41 C4 C5 113.61(12) . . ?
C41 C4 C3 115.36(13) . . ?
C5 C4 C3 104.35(12) . . ?
C41 C4 H4 107.7 . . ?
C5 C4 H4 107.7 . . ?
C3 C4 H4 107.7 . . ?
C6 C5 C1 123.12(14) . . ?
C6 C5 C4 126.31(13) . . ?
C1 C5 C4 110.56(12) . . ?
C5 C6 C7 125.26(14) . . ?
C5 C6 H6 117.4 . . ?
C7 C6 H6 117.4 . . ?
C8 C7 C6 123.93(15) . . ?
C8 C7 H7 118.0 . . ?
C6 C7 H7 118.0 . . ?
C7 C8 C9 126.91(15) . . ?
C7 C8 Cl1 118.64(13) . . ?
C9 C8 Cl1 114.23(12) . . ?
C10 C9 C8 124.48(14) . . ?
C10 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C9 C10 C1 121.85(14) . . ?
C9 C10 H10 119.1 . . ?
C1 C10 H10 119.1 . . ?
O12 C11 O11 126.51(14) . . ?
O12 C11 C1 124.77(13) . . ?
O11 C11 C1 108.55(12) . . ?
C11 O11 C12 120.78(11) . . ?
O11 C12 C15 109.64(12) . . ?
O11 C12 C14 109.06(12) . . ?
C15 C12 C14 113.04(15) . . ?
O11 C12 C13 102.52(12) . . ?
C15 C12 C13 111.25(14) . . ?
C14 C12 C13 110.80(13) . . ?
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 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C46 C41 C42 118.48(14) . . ?
C46 C41 C4 121.32(13) . . ?
C42 C41 C4 120.13(14) . . ?
C43 C42 C41 121.07(15) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 118.91(14) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 121.77(14) . . ?
C43 C44 Cl2 119.17(12) . . ?
C45 C44 Cl2 119.04(12) . . ?
C46 C45 C44 118.62(14) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C45 C46 C41 121.11(14) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?

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
C10 C1 C2 O2 82.02(18) . . . . ?
C5 C1 C2 O2 -163.03(15) . . . . ?
C11 C1 C2 O2 -41.21(19) . . . . ?
C10 C1 C2 C3 -97.91(14) . . . . ?
C5 C1 C2 C3 17.04(15) . . . . ?
C11 C1 C2 C3 138.87(12) . . . . ?
O2 C2 C3 C4 152.52(16) . . . . ?
C1 C2 C3 C4 -27.55(15) . . . . ?
C2 C3 C4 C41 151.88(13) . . . . ?
C2 C3 C4 C5 26.51(15) . . . . ?
C10 C1 C5 C6 -63.92(18) . . . . ?
C11 C1 C5 C6 62.90(19) . . . . ?
C2 C1 C5 C6 179.01(14) . . . . ?
C10 C1 C5 C4 117.24(13) . . . . ?
C11 C1 C5 C4 -115.94(13) . . . . ?
C2 C1 C5 C4 0.17(15) . . . . ?
C41 C4 C5 C6 38.1(2) . . . . ?
C3 C4 C5 C6 164.62(15) . . . . ?
C41 C4 C5 C1 -143.05(13) . . . . ?
C3 C4 C5 C1 -16.58(15) . . . . ?
C1 C5 C6 C7 3.9(2) . . . . ?
C4 C5 C6 C7 -177.44(14) . . . . ?
C5 C6 C7 C8 32.1(2) . . . . ?
C6 C7 C8 C9 4.4(2) . . . . ?
C6 C7 C8 Cl1 178.50(12) . . . . ?
C7 C8 C9 C10 -36.6(2) . . . . ?
Cl1 C8 C9 C10 149.01(14) . . . . ?
C8 C9 C10 C1 -6.4(2) . . . . ?
C5 C1 C10 C9 65.49(18) . . . . ?
C11 C1 C10 C9 -62.47(19) . . . . ?
C2 C1 C10 C9 178.07(14) . . . . ?
C10 C1 C11 O12 -10.7(2) . . . . ?
C5 C1 C11 O12 -134.68(16) . . . . ?
C2 C1 C11 O12 110.89(16) . . . . ?
C10 C1 C11 O11 173.79(12) . . . . ?
C5 C1 C11 O11 49.85(16) . . . . ?
C2 C1 C11 O11 -64.58(14) . . . . ?
O12 C11 O11 C12 -11.2(2) . . . . ?
C1 C11 O11 C12 164.21(11) . . . . ?
C11 O11 C12 C15 69.90(17) . . . . ?
C11 O11 C12 C14 -54.35(18) . . . . ?
C11 O11 C12 C13 -171.84(13) . . . . ?
C5 C4 C41 C46 70.94(18) . . . . ?
C3 C4 C41 C46 -49.5(2) . . . . ?
C5 C4 C41 C42 -106.12(16) . . . . ?
C3 C4 C41 C42 133.44(15) . . . . ?
C46 C41 C42 C43 -1.2(2) . . . . ?
C4 C41 C42 C43 175.92(15) . . . . ?
C41 C42 C43 C44 1.0(2) . . . . ?
C42 C43 C44 C45 0.5(2) . . . . ?
C42 C43 C44 Cl2 -177.91(12) . . . . ?
C43 C44 C45 C46 -1.6(2) . . . . ?
Cl2 C44 C45 C46 176.78(11) . . . . ?
C44 C45 C46 C41 1.3(2) . . . . ?
C42 C41 C46 C45 0.1(2) . . . . ?
C4 C41 C46 C45 -177.06(14) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.089

_shelxl_version_number           2014-3




_diffrn_radiation_monochromator  graphite
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0010869
_diffrn_orient_matrix_UB_12      0.0672333
_diffrn_orient_matrix_UB_13      0.0409146
_diffrn_orient_matrix_UB_21      -0.0875948
_diffrn_orient_matrix_UB_22      -0.0149957
_diffrn_orient_matrix_UB_23      0.0146858
_diffrn_orient_matrix_UB_31      0.0261400
_diffrn_orient_matrix_UB_32      -0.0531290
_diffrn_orient_matrix_UB_33      0.0476127
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_detector                 'CCD area detector'
_database_code_depnum_ccdc_archive 'CCDC 1029454'
