# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

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

data_ind_9684
_database_code_depnum_ccdc_archive 'CCDC 1419991'
_audit_update_record             
;
2015-08-21 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
_audit_creation_date             2015-08-21
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.06.29 svn.r3191 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H56 Co N8 O8, 2(Cl O4)'
_chemical_formula_sum            'C56 H56 Cl2 Co N8 O16'
_chemical_formula_weight         1226.91
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C56H56Cl2CoN8O16
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   11.8148(3)
_cell_length_b                   11.8148(3)
_cell_length_c                   20.5068(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2862.55(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4536
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.0650
_cell_measurement_theta_min      1.9860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1274
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from water by slow evaporation'
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.1213
_exptl_crystal_size_min          0.0955
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18765
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.492
_diffrn_reflns_theta_min         1.986
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -95.00  -35.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1383 -178.0000 -150.0000 60

#__ type_ start__ end____ width___ exp.time_
  2 omega  -93.00   17.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1383  -19.0000   60.0000 110

#__ type_ start__ end____ width___ exp.time_
  3 omega    3.00   84.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       21.7633   57.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   50.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       21.7633  -77.0000  150.0000 97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0381755000
_diffrn_orient_matrix_UB_12      0.0050715000
_diffrn_orient_matrix_UB_13      -0.0265249000
_diffrn_orient_matrix_UB_21      -0.0018002000
_diffrn_orient_matrix_UB_22      0.0594922000
_diffrn_orient_matrix_UB_23      0.0046285000
_diffrn_orient_matrix_UB_31      0.0462836000
_diffrn_orient_matrix_UB_32      0.0064829000
_diffrn_orient_matrix_UB_33      -0.0216995000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           35
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2638
_reflns_number_total             2960
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 987 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+0.9214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C30(H30A,H30B,H30C)
;
_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
Co Co 0.0000 1.0000 0.5000 0.0207(2) Uani 1 4 d S T P . .
O1 O 0.2396(3) 0.5727(2) 0.59704(14) 0.0422(7) Uani 1 1 d . . . . .
O2 O 0.0413(3) 0.8623(3) 0.77506(13) 0.0462(8) Uani 1 1 d . . . . .
N1 N 0.0691(2) 1.1405(2) 0.54638(13) 0.0214(6) Uani 1 1 d . . . . .
N2 N 0.1361(2) 0.9951(3) 0.60788(12) 0.0234(6) Uani 1 1 d . . . . .
C1 C 0.0579(3) 1.2506(3) 0.53130(18) 0.0264(8) Uani 1 1 d . . . . .
H1 H 0.0114 1.2713 0.4954 0.032 Uiso 1 1 calc R . . . .
C2 C 0.1118(3) 1.3346(3) 0.5662(2) 0.0341(9) Uani 1 1 d . . . . .
H2 H 0.1028 1.4120 0.5547 0.041 Uiso 1 1 calc R . . . .
C3 C 0.1791(4) 1.3038(4) 0.6182(2) 0.0384(10) Uani 1 1 d . . . . .
H3 H 0.2185 1.3602 0.6422 0.046 Uiso 1 1 calc R . . . .
C4 C 0.1893(3) 1.1925(3) 0.6353(2) 0.0307(9) Uani 1 1 d . . . . .
H4 H 0.2341 1.1706 0.6717 0.037 Uiso 1 1 calc R . . . .
C5 C 0.1325(3) 1.1121(3) 0.59824(17) 0.0236(8) Uani 1 1 d . . . . .
C6 C 0.1335(3) 0.9554(3) 0.66535(18) 0.0265(8) Uani 1 1 d . . . . .
H6 H 0.1289 1.0057 0.7014 0.032 Uiso 1 1 calc R . . . .
C7 C 0.1377(3) 0.8336(3) 0.67691(18) 0.0275(8) Uani 1 1 d . . . . .
C8 C 0.1872(3) 0.7632(3) 0.6300(2) 0.0276(8) Uani 1 1 d . . . . .
H8 H 0.2198 0.7952 0.5918 0.033 Uiso 1 1 calc R . . . .
C9 C 0.1890(3) 0.6484(3) 0.63896(19) 0.0322(9) Uani 1 1 d . . . . .
C10 C 0.1381(4) 0.6022(3) 0.6942(2) 0.0383(10) Uani 1 1 d . . . . .
H10 H 0.1384 0.5224 0.7001 0.046 Uiso 1 1 calc R . . . .
C11 C 0.0875(4) 0.6697(4) 0.7404(2) 0.0381(10) Uani 1 1 d . . . . .
H11 H 0.0519 0.6368 0.7773 0.046 Uiso 1 1 calc R . . . .
C12 C 0.0888(3) 0.7867(3) 0.73261(19) 0.0326(9) Uani 1 1 d . . . . .
C13 C -0.0142(5) 0.8193(4) 0.8316(2) 0.0599(14) Uani 1 1 d . . . . .
H13A H -0.0777 0.7711 0.8183 0.090 Uiso 1 1 calc GR . . . .
H13B H -0.0426 0.8825 0.8579 0.090 Uiso 1 1 calc GR . . . .
H13C H 0.0395 0.7747 0.8574 0.090 Uiso 1 1 calc GR . . . .
C30 C 0.2840(4) 0.6182(4) 0.5378(2) 0.0422(10) Uani 1 1 d . . . . .
H30A H 0.3167 0.5570 0.5116 0.063 Uiso 1 1 calc GR . . . .
H30B H 0.3428 0.6740 0.5479 0.063 Uiso 1 1 calc GR . . . .
H30C H 0.2230 0.6548 0.5133 0.063 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.0000 0.5000 0.40331(5) 0.0334(3) Uani 1 2 d S T P . .
O3 O 0.0901(3) 0.5405(4) 0.44251(16) 0.0767(12) Uani 1 1 d . . . . .
O4 O 0.0370(3) 0.4103(3) 0.36202(17) 0.0634(10) Uani 1 1 d . . . . .


_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
Co N1 2.080(3) . y
Co N1 2.080(3) 4_666 y
Co N1 2.080(3) 3_575 y
Co N1 2.080(3) 2_466 y
O1 C9 1.377(5) . ?
O1 C30 1.428(5) . ?
O2 C12 1.368(5) . ?
O2 C13 1.425(5) . ?
N1 C1 1.344(4) . ?
N1 C5 1.343(5) . ?
N2 C5 1.397(4) . ?
N2 C6 1.269(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.458(5) . ?
C7 C8 1.400(5) . ?
C7 C12 1.395(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(5) . ?
C9 C10 1.394(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Cl1 O3 1.417(3) . ?
Cl1 O3 1.417(3) 3_565 ?
Cl1 O4 1.425(3) 3_565 ?
Cl1 O4 1.425(3) . ?

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
N1 Co N1 102.07(6) . 4_666 y
N1 Co N1 102.07(6) 4_666 3_575 y
N1 Co N1 102.07(6) 3_575 2_466 y
N1 Co N1 125.58(15) 4_666 2_466 y
N1 Co N1 102.07(6) . 2_466 y
N1 Co N1 125.58(15) . 3_575 y
C9 O1 C30 116.5(3) . . ?
C12 O2 C13 118.3(4) . . ?
C1 N1 Co 129.0(2) . . ?
C5 N1 Co 112.4(2) . . ?
C5 N1 C1 118.6(3) . . ?
C6 N2 C5 119.8(3) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(3) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.3(4) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 N2 112.1(3) . . ?
N1 C5 C4 122.1(3) . . ?
C4 C5 N2 125.7(3) . . ?
N2 C6 H6 119.5 . . ?
N2 C6 C7 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 119.2(3) . . ?
C12 C7 C6 120.7(4) . . ?
C12 C7 C8 120.0(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
O1 C9 C10 116.1(3) . . ?
C8 C9 O1 124.4(4) . . ?
C8 C9 C10 119.4(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
O2 C12 C7 115.6(4) . . ?
O2 C12 C11 124.8(4) . . ?
C11 C12 C7 119.5(4) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 Cl1 O3 110.9(3) . 3_565 ?
O3 Cl1 O4 111.0(2) 3_565 3_565 ?
O3 Cl1 O4 108.5(2) . 3_565 ?
O3 Cl1 O4 108.5(2) 3_565 . ?
O3 Cl1 O4 111.0(2) . . ?
O4 Cl1 O4 107.1(3) 3_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
Co N1 C1 C2 -178.4(3) . . . . ?
Co N1 C5 N2 0.1(3) . . . . ?
Co N1 C5 C4 178.1(3) . . . . ?
O1 C9 C10 C11 178.3(4) . . . . ?
N1 C1 C2 C3 0.0(6) . . . . ?
N2 C6 C7 C8 24.7(5) . . . . ?
N2 C6 C7 C12 -152.6(4) . . . . ?
C1 N1 C5 N2 179.9(3) . . . . ?
C1 N1 C5 C4 -2.0(5) . . . . ?
C1 C2 C3 C4 -1.6(6) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C4 C5 N1 0.4(6) . . . . ?
C3 C4 C5 N2 178.2(3) . . . . ?
C5 N1 C1 C2 1.8(5) . . . . ?
C5 N2 C6 C7 -179.7(3) . . . . ?
C6 N2 C5 N1 -141.3(3) . . . . ?
C6 N2 C5 C4 40.7(5) . . . . ?
C6 C7 C8 C9 -178.0(3) . . . . ?
C6 C7 C12 O2 -1.8(5) . . . . ?
C6 C7 C12 C11 175.8(4) . . . . ?
C7 C8 C9 O1 -177.2(3) . . . . ?
C7 C8 C9 C10 1.8(6) . . . . ?
C8 C7 C12 O2 -179.1(3) . . . . ?
C8 C7 C12 C11 -1.5(6) . . . . ?
C8 C9 C10 C11 -0.9(6) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C11 C12 O2 179.8(4) . . . . ?
C10 C11 C12 C7 2.4(6) . . . . ?
C12 C7 C8 C9 -0.7(6) . . . . ?
C13 O2 C12 C7 177.4(4) . . . . ?
C13 O2 C12 C11 -0.1(6) . . . . ?
C30 O1 C9 C8 -5.7(6) . . . . ?
C30 O1 C9 C10 175.2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 5 2 0.0477 -2.0000 5.0000 2.0000 0.0487 0.3103 -0.1036
2 -5 -2 0.0477 2.0000 -5.0000 -2.0000 -0.0487 -0.3103 0.1036
-4 0 5 0.0690 -4.0000 0.0000 5.0000 0.0201 0.0303 -0.2936
4 1 -5 0.0578 4.0000 1.0000 -5.0000 -0.0150 0.0291 0.3001
-5 0 -4 0.0404 -5.0000 0.0000 -4.0000 0.2970 -0.0095 -0.1446
5 0 4 0.0674 5.0000 -0.0000 4.0000 -0.2970 0.0095 0.1446
-2 -5 3 0.0537 -2.0000 -5.0000 3.0000 -0.0286 -0.2800 -0.1901
2 5 -3 0.0537 2.0000 5.0000 -3.0000 0.0286 0.2800 0.1901
-3 -5 -4 0.0592 -3.0000 -5.0000 -4.0000 0.1953 -0.3106 -0.0845
3 5 4 0.0592 3.0000 5.0000 4.0000 -0.1953 0.3106 0.0845
0 -3 5 0.0675 -0.0000 -3.0000 5.0000 -0.1478 -0.1553 -0.1279
0 3 -5 0.0675 0.0000 3.0000 -5.0000 0.1478 0.1553 0.1279
-5 1 5 0.0628 -5.0000 1.0000 5.0000 0.0633 0.0916 -0.3334
5 -1 -5 0.0628 5.0000 -1.0000 -5.0000 -0.0633 -0.0916 0.3334

_olex2_date_sample_data_collection 2014-03-21
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a hair in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
