# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_30janc_sq
_database_code_depnum_ccdc_archive 'CCDC 1542257'
_audit_update_record             
;
2017-05-26 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_audit_creation_date             2017-05-18
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r3563)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.06(C180 H126 Cu18 N18 O90)'
_chemical_formula_sum            'C10 H7 Cu N O5'
_chemical_formula_weight         284.71
_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'
Cu Cu 0.3201 1.2651 '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      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.604(5)
_cell_length_b                   18.604(5)
_cell_length_c                   37.123(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11127(6)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.46
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0770 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.7960.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2574
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1756
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            41802
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.533
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1450
_reflns_number_total             2543
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0915
_refine_ls_restrained_S_all      1.067
_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)+(0.1698P)²+34.9172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2509
_refine_ls_wR_factor_ref         0.2959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N1B-N1A
 0.6 with sigma of 0.02
 C6B-C6A
 0.7 with sigma of 0.02
 N1B-C5 \\sim N1A-C5
 with sigma of 0.001
 N1A-C6B \\sim N1B-C6A
 with sigma of 0.001
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C4, Cu1, O2, O3, OW1, C1, C2, C3, C5, N1B, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6A, N1B, C5, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4, C5, N1A, C6B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: N1B(0.25) C6B(0.5) H6BA(0.5) H6BB(0.5) N1A(0.25) C6A(0.5)
 H6AA(0.5) H6AB(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C6B(H6BA,H6BB), C6A(H6AA,H6AB)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
;
_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
Cu1 Cu 0.04664(6) 0.52332(3) 0.02926(3) 0.0508(5) Uani 1 2 d S TU P . .
O2 O 0.1110(3) 0.6278(3) 0.00468(13) 0.0627(13) Uani 1 1 d . U . . .
C1 C 0.0928(4) 0.6377(5) -0.0267(2) 0.0586(17) Uani 1 1 d . U . . .
O3 O -0.0319(3) 0.5574(4) 0.04508(13) 0.0710(15) Uani 1 1 d . U . . .
C4 C 0.1354(5) 0.7378(5) -0.0772(2) 0.076(2) Uani 1 1 d . U . . .
H4 H 0.0841 0.7003 -0.0883 0.091 Uiso 1 1 calc R . . . .
N1B N 0.1682(5) 0.8318(5) -0.1268(4) 0.095(4) Uani 0.5 2 d DS TU P A 1
C2 C 0.1518(4) 0.7215(4) -0.04429(19) 0.0610(18) Uani 1 1 d . U . . .
C5 C 0.1918(4) 0.8082(4) -0.0953(3) 0.089(3) Uani 1 2 d DS TU P . .
C3 C 0.2235(3) 0.7765(3) -0.0262(3) 0.056(2) Uani 1 2 d S TU P . .
H3 H 0.2344 0.7656 -0.0025 0.067 Uiso 1 2 calc RS T P . .
C6B C 0.2216(16) 0.9059(9) -0.1457(6) 0.105(5) Uani 0.5 1 d D U . A 2
H6BA H 0.2729 0.9459 -0.1330 0.126 Uiso 0.5 1 calc R . . A 2
H6BB H 0.1797 0.9238 -0.1442 0.126 Uiso 0.5 1 calc R . . A 2
OW1 O 0.1117(5) 0.5559(2) 0.08008(19) 0.085(2) Uani 1 2 d S TU P . .
N1A N 0.1868(5) 0.8132(5) -0.1326(3) 0.090(4) Uani 0.5 2 d DS TU P A 2
C6A C 0.2449(10) 0.8803(15) -0.1531(5) 0.110(6) Uani 0.5 1 d D U . A 1
H6AA H 0.2926 0.9261 -0.1404 0.132 Uiso 0.5 1 calc R . . A 1
H6AB H 0.2625 0.8425 -0.1636 0.132 Uiso 0.5 1 calc R . . A 1


_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
Cu1 Cu1 2.641(2) 19_565 ?
Cu1 O2 1.927(5) . ?
Cu1 O2 1.927(5) 23_565 ?
Cu1 O3 1.952(5) . ?
Cu1 O3 1.952(5) 23_565 ?
Cu1 OW1 2.159(7) . ?
O2 C1 1.254(8) . ?
C1 O3 1.240(8) 5 ?
C1 C2 1.533(10) . ?
O3 C1 1.240(8) 5 ?
C4 C2 1.330(10) . ?
C4 C5 1.377(10) . ?
N1B C5 1.394(16) . ?
N1B C6A 1.586(11) . ?
N1B C6A 1.586(11) 24_665 ?
C2 C3 1.382(8) . ?
C5 C4 1.377(10) 24_665 ?
C5 N1A 1.394(16) . ?
C3 C2 1.382(8) 24_665 ?
C6B C6B 1.66(4) 18_454 ?
C6B N1A 1.586(11) . ?
N1A C6B 1.586(11) 24_665 ?
C6A C6A 1.43(4) 18_454 ?

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 Cu1 Cu1 85.23(14) . 19_565 ?
O2 Cu1 Cu1 85.23(14) 23_565 19_565 ?
O2 Cu1 O2 88.4(3) 23_565 . ?
O2 Cu1 O3 168.25(19) 23_565 . ?
O2 Cu1 O3 168.26(19) . 23_565 ?
O2 Cu1 O3 90.2(2) . . ?
O2 Cu1 O3 90.2(2) 23_565 23_565 ?
O2 Cu1 OW1 98.8(2) 23_565 . ?
O2 Cu1 OW1 98.8(2) . . ?
O3 Cu1 Cu1 83.03(14) 23_565 19_565 ?
O3 Cu1 Cu1 83.03(14) . 19_565 ?
O3 Cu1 O3 88.7(3) . 23_565 ?
O3 Cu1 OW1 93.0(2) . . ?
O3 Cu1 OW1 93.0(2) 23_565 . ?
OW1 Cu1 Cu1 174.4(2) . 19_565 ?
C1 O2 Cu1 120.8(4) . . ?
O2 C1 C2 115.9(6) . . ?
O3 C1 O2 128.3(7) 5 . ?
O3 C1 C2 115.8(6) 5 . ?
C1 O3 Cu1 122.4(5) 5 . ?
C2 C4 C5 120.8(8) . . ?
C5 N1B C6A 111.1(11) . . ?
C5 N1B C6A 111.1(11) . 24_665 ?
C6A N1B C6A 94(2) . 24_665 ?
C4 C2 C1 119.5(6) . . ?
C4 C2 C3 121.6(7) . . ?
C3 C2 C1 118.8(7) . . ?
C4 C5 C4 117.9(11) . 24_665 ?
C4 C5 N1B 119.9(6) . . ?
C4 C5 N1B 119.9(6) 24_665 . ?
C4 C5 N1A 120.3(6) . . ?
C4 C5 N1A 120.3(6) 24_665 . ?
C2 C3 C2 117.0(9) 24_665 . ?
N1A C6B C6B 94.9(13) . 18_454 ?
C5 N1A C6B 111.9(11) . 24_665 ?
C5 N1A C6B 111.9(11) . . ?
C6B N1A C6B 97(2) 24_665 . ?
C6A C6A N1B 103.5(15) 18_454 . ?

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
Cu1 O2 C1 O3 6.0(11) . . . 5 ?
Cu1 O2 C1 C2 -176.3(4) . . . . ?
O2 C1 C2 C4 -178.0(7) . . . . ?
O2 C1 C2 C3 5.7(10) . . . . ?
C1 C2 C3 C2 174.5(5) . . . 24_665 ?
O3 C1 C2 C4 0.0(11) 5 . . . ?
O3 C1 C2 C3 -176.3(7) 5 . . . ?
C4 C2 C3 C2 -1.7(15) . . . 24_665 ?
C4 C5 N1A C6B -43(2) 24_665 . . . ?
C4 C5 N1A C6B 150.8(14) . . . . ?
C4 C5 N1A C6B -150.8(14) 24_665 . . 24_665 ?
C4 C5 N1A C6B 43(2) . . . 24_665 ?
C2 C4 C5 C4 -5.6(19) . . . 24_665 ?
C2 C4 C5 N1B -168.7(12) . . . . ?
C2 C4 C5 N1A 160.7(12) . . . . ?
C5 C4 C2 C1 -172.4(9) . . . . ?
C5 C4 C2 C3 3.8(15) . . . . ?
C5 N1B C6A C6A -170.4(16) . . . 18_454 ?
C6B C6B N1A C5 158.6(14) 18_454 . . . ?
C6B C6B N1A C6B -84.4(16) 18_454 . . 24_665 ?
C6A N1B C5 C4 -150.5(14) . . . . ?
C6A N1B C5 C4 -47(2) 24_665 . . . ?
C6A N1B C5 C4 47(2) . . . 24_665 ?
C6A N1B C5 C4 150.5(14) 24_665 . . 24_665 ?
C6A N1B C6A C6A 75(2) 24_665 . . 18_454 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.659 -0.391 -0.334 7512.9 1010.3 ?

_platon_squeeze_details          
;
TITL 30janc in R -3
CELL   18.6040   18.6040   37.1230     90.00     90.00    120.00
SPGR R-3m
# Solvent Accessible Volume =      7638
# Electrons Found in S.A.V. =      1488
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 1.001 1.005 0.390 !       3.37 eA-3
C102 0.062 0.940 0.211 !       2.21 eA-3
C103 1.000 0.998 0.289 !       2.16 eA-3
Q104 0.951 0.470 0.001 !       2.00 eA-3
C105 0.309 0.153 0.398 !       1.93 eA-3
C106 0.971 0.481 0.735 !       1.90 eA-3
C107 0.234 0.748 0.080 !       1.87 eA-3
C108 0.668 0.332 0.916 !       1.86 eA-3
C109 1.001 0.998 0.265 !       1.86 eA-3
C110 0.999 1.005 0.367 !       1.83 eA-3
C111 0.625 0.247 0.100 !       1.82 eA-3
C112 0.127 0.876 0.194 !       1.77 eA-3
C113 1.000 1.005 0.219 !       1.74 eA-3
C114 0.284 0.138 0.813 !       1.73 eA-3
Q115 0.078 0.545 0.053 !       1.65 eA-3
C116 0.770 0.106 0.397 !       1.61 eA-3
C117 0.230 0.894 0.603 !       1.61 eA-3
Q118 0.265 0.128 0.611 !       1.59 eA-3
Q119 0.860 0.128 0.611 !       1.58 eA-3
Q120 0.844 0.701 0.609 !       1.48 eA-3
C121 0.626 0.308 0.093 !       1.46 eA-3
C122 0.300 0.214 0.958 !       1.46 eA-3
C123 0.380 0.184 0.547 !       1.40 eA-3
C124 0.809 0.184 0.548 !       1.40 eA-3
C125 0.609 0.384 0.149 !       1.38 eA-3
C126 1.000 0.998 0.242 !       1.38 eA-3
C127 0.812 0.904 0.133 !       1.32 eA-3
C128 0.049 0.954 0.108 !       1.31 eA-3
C129 0.176 0.424 0.493 !       1.30 eA-3
C130 0.782 0.889 0.155 !       1.27 eA-3
C131 0.454 0.028 0.742 !       1.27 eA-3
C132 0.866 0.215 0.390 !       1.26 eA-3
C133 0.859 0.731 0.781 !       1.26 eA-3
C134 0.736 0.606 0.384 !       1.25 eA-3
C135 0.231 0.762 0.486 !       1.23 eA-3
Q136 0.502 0.503 0.132 !       1.21 eA-3
C137 0.889 0.451 0.178 !       1.21 eA-3
C138 0.874 0.634 0.925 !       1.18 eA-3
C139 0.689 0.315 0.429 !       1.16 eA-3
C140 0.562 0.078 0.296 !       1.16 eA-3
C141 0.999 0.998 0.446 !       1.16 eA-3
C142 0.478 0.928 0.251 !       1.15 eA-3
C143 0.949 0.030 0.800 !       1.15 eA-3
C144 0.640 0.281 0.413 !       1.12 eA-3
C145 0.809 0.589 0.917 !       1.11 eA-3
Q146 0.815 0.108 0.619 !       1.11 eA-3
C147 0.757 0.566 0.920 !       1.10 eA-3
C148 0.579 0.418 0.132 !       1.09 eA-3
C149 0.826 0.441 0.216 !       1.08 eA-3
C150 0.302 0.702 0.052 !       1.08 eA-3
C151 1.000 0.994 0.016 !       1.06 eA-3
C152 0.736 0.514 0.304 !       1.06 eA-3
C153 0.235 0.497 0.556 !       1.06 eA-3
C154 0.497 0.762 0.554 !       1.06 eA-3
Q155 0.749 0.906 0.343 !       1.04 eA-3
C156 0.153 0.102 0.882 !       1.02 eA-3
C157 0.091 0.896 0.212 !       1.02 eA-3
C158 0.232 0.125 0.006 !       1.01 eA-3
C159 0.973 0.947 0.906 !       1.01 eA-3
Q160 0.595 0.793 0.227 !       1.00 eA-3
C161 0.796 0.449 0.234 !       0.98 eA-3
Q162 0.782 0.707 0.380 !       0.97 eA-3
C163 0.375 0.124 0.814 !       0.97 eA-3
C164 0.370 0.629 0.252 !       0.97 eA-3
C165 0.887 0.016 0.899 !       0.97 eA-3
C166 0.904 0.421 0.190 !       0.96 eA-3
C167 0.971 0.032 0.007 !       0.95 eA-3
C168 0.784 0.395 0.375 !       0.95 eA-3
C169 0.142 0.276 0.484 !       0.95 eA-3
C170 0.174 0.658 0.757 !       0.94 eA-3
C171 0.941 0.893 0.399 !       0.94 eA-3
C172 0.985 0.012 0.195 !       0.94 eA-3
C173 0.127 0.037 0.088 !       0.93 eA-3
C174 0.094 0.550 0.672 !       0.93 eA-3
C175 0.112 0.062 0.015 !       0.92 eA-3
C176 1.000 1.000 0.500 !       0.92 eA-3
C177 0.109 0.392 0.149 !       0.92 eA-3
C178 0.439 0.566 0.202 !       0.91 eA-3
C179 0.534 0.543 0.140 !       0.91 eA-3
C180 0.704 0.299 0.476 !       0.91 eA-3
C181 0.341 0.227 0.421 !       0.89 eA-3
C182 0.593 0.609 0.256 !       0.89 eA-3
C183 0.030 0.763 0.468 !       0.89 eA-3
C184 0.970 0.237 0.532 !       0.89 eA-3
Q185 0.189 0.091 0.610 !       0.89 eA-3
C186 0.092 0.542 0.891 !       0.89 eA-3
Q187 0.640 0.557 0.869 !       0.88 eA-3
C188 0.089 0.056 0.742 !       0.88 eA-3
C189 0.455 0.959 0.827 !       0.87 eA-3
C190 0.812 0.449 0.132 !       0.86 eA-3
C191 0.722 0.746 0.494 !       0.86 eA-3
C192 0.171 0.191 0.063 !       0.86 eA-3
Q193 0.922 0.847 0.584 !       0.86 eA-3
C194 0.811 0.184 0.821 !       0.86 eA-3
C195 0.298 0.695 0.312 !       0.86 eA-3
C196 0.498 0.956 0.827 !       0.86 eA-3
Q197 0.158 0.846 0.788 !       0.85 eA-3
C198 0.330 0.671 0.772 !       0.85 eA-3
C199 0.313 0.623 0.111 !       0.84 eA-3
;
_olex2_submission_special_instructions 'No special instructions were received'
