# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ahtd49
_database_code_depnum_ccdc_archive 'CCDC 1551502'
_audit_update_record             
;
2017-05-22 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_audit_creation_date             2013-11-04
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H4 Cu N4 O8, 2(C3 H5 N2 S)'
_chemical_formula_sum            'C18 H14 Cu N8 O8 S2'
_chemical_formula_weight         598.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C9 H8 N4 O4 Cu1 S1 Cl1'
_chemical_oxdiff_usercomment     AHTD49
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'
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'
S S 0.1246 0.1234 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   6.3497(3)
_cell_length_b                   8.0041(4)
_cell_length_c                   11.1477(4)
_cell_angle_alpha                71.782(4)
_cell_angle_beta                 85.993(4)
_cell_angle_gamma                83.431(4)
_cell_volume                     534.28(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.0940
_cell_measurement_theta_min      3.7540
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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)
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             303
_exptl_crystal_size_max          0.1761
_exptl_crystal_size_mid          0.1342
_exptl_crystal_size_min          0.0819
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11423
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.23
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.9953
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -30.00   55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.2775   61.0000  -98.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega  -86.00   16.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.2775  -61.0000  123.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00   63.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6525 -178.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   53.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6525  -99.0000   30.0000 69

#__ type_ start__ end____ width___ exp.time_
  5 omega  -92.00  -66.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.2775 -178.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -11.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.2775  -99.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega -101.00  -55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.2775  178.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
  8 omega  -42.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.2775   57.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
  9 omega  -39.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.2775   38.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
 10 omega  -20.00   30.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.2775  -99.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 11 omega  -94.00   34.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.2775  -19.0000 -120.0000 128

#__ type_ start__ end____ width___ exp.time_
 12 omega   -8.00   26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6525 -113.0000  -25.7293 34

#__ type_ start__ end____ width___ exp.time_
 13 omega  -66.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.2775  119.0000  138.6948 48
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0803028000
_diffrn_orient_matrix_UB_12      0.0023675000
_diffrn_orient_matrix_UB_13      0.0471428000
_diffrn_orient_matrix_UB_21      -0.0102097000
_diffrn_orient_matrix_UB_22      -0.0909388000
_diffrn_orient_matrix_UB_23      0.0109264000
_diffrn_orient_matrix_UB_31      0.0781509000
_diffrn_orient_matrix_UB_32      -0.0226299000
_diffrn_orient_matrix_UB_33      0.0463799000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2002
_reflns_number_total             2335
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0278P)²+0.6199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0796
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 N3-H3A
 0.88 with sigma of 0.01
 N4-H4A = N4-H4B
 0.88 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
C1 C 0.3541(3) 0.5204(3) 0.6246(2) 0.0118(5) Uani 1 1 d . . .
C2 C 0.4976(4) 0.5904(3) 0.6809(2) 0.0115(5) Uani 1 1 d . . .
C3 C 0.3365(4) 0.8687(3) 0.5933(2) 0.0144(5) Uani 1 1 d . . .
H3 H 0.3258 0.9922 0.5814 0.017 Uiso 1 1 calc R . .
C4 C 0.1929(4) 0.8017(3) 0.5359(2) 0.0137(5) Uani 1 1 d . . .
H4 H 0.0873 0.8798 0.4845 0.016 Uiso 1 1 calc R . .
C5 C 0.3486(3) 0.3274(3) 0.6369(2) 0.0123(5) Uani 1 1 d . . .
C6 C 0.6690(4) 0.4777(3) 0.7686(2) 0.0137(5) Uani 1 1 d . . .
C7 C 0.1075(4) 0.2479(3) 0.0123(2) 0.0143(5) Uani 1 1 d . . .
C8 C -0.1080(4) 0.0518(3) 0.1429(2) 0.0160(5) Uani 1 1 d . . .
H8 H -0.2388 0.0041 0.1733 0.019 Uiso 1 1 calc R . .
C9 C 0.0788(4) -0.0207(3) 0.1935(2) 0.0170(5) Uani 1 1 d . . .
H9 H 0.0964 -0.1246 0.2639 0.020 Uiso 1 1 calc R . .
Cu1 Cu 0.0000 0.5000 0.5000 0.01383(13) Uani 1 2 d S . .
N1 N 0.2027(3) 0.6300(3) 0.55234(17) 0.0111(4) Uani 1 1 d . . .
N2 N 0.4888(3) 0.7637(3) 0.66484(18) 0.0156(4) Uani 1 1 d . . .
N3 N -0.0904(3) 0.2043(3) 0.04101(18) 0.0136(4) Uani 1 1 d D . .
H3A H -0.195(3) 0.261(3) -0.007(2) 0.016 Uiso 1 1 d D . .
N4 N 0.1620(3) 0.3849(3) -0.08238(19) 0.0175(5) Uani 1 1 d D . .
H4A H 0.2979(18) 0.395(4) -0.098(2) 0.021 Uiso 1 1 d D . .
H4B H 0.069(3) 0.425(4) -0.1415(19) 0.021 Uiso 1 1 d D . .
O1 O 0.1936(2) 0.2943(2) 0.58171(15) 0.0134(3) Uani 1 1 d . . .
O2 O 0.4864(2) 0.2175(2) 0.69495(15) 0.0157(4) Uani 1 1 d . . .
O3 O 0.6069(3) 0.4091(2) 0.88142(15) 0.0168(4) Uani 1 1 d . . .
O4 O 0.8540(3) 0.4712(2) 0.72345(15) 0.0161(4) Uani 1 1 d . . .
S1 S 0.28496(9) 0.10006(8) 0.11396(5) 0.01682(15) 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
C1 C2 1.398(3) . ?
C1 C5 1.512(3) . ?
C1 N1 1.348(3) . ?
C2 C6 1.525(3) . ?
C2 N2 1.337(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C3 N2 1.334(3) . ?
C4 H4 0.9500 . ?
C4 N1 1.323(3) . ?
C5 O1 1.289(3) . ?
C5 O2 1.227(3) . ?
C6 O3 1.259(3) . ?
C6 O4 1.247(3) . ?
C7 N3 1.334(3) . ?
C7 N4 1.322(3) . ?
C7 S1 1.729(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.339(3) . ?
C8 N3 1.393(3) . ?
C9 H9 0.9500 . ?
C9 S1 1.740(2) . ?
Cu1 N1 1.9673(19) 2_566 ?
Cu1 N1 1.9673(19) . ?
Cu1 O1 1.9513(15) 2_566 ?
Cu1 O1 1.9512(15) . ?
N3 H3A 0.872(10) . ?
N4 H4A 0.875(10) . ?
N4 H4B 0.876(10) . ?

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
C2 C1 C5 126.1(2) . . ?
N1 C1 C2 119.3(2) . . ?
N1 C1 C5 114.54(19) . . ?
C1 C2 C6 123.6(2) . . ?
N2 C2 C1 121.7(2) . . ?
N2 C2 C6 114.7(2) . . ?
C4 C3 H3 119.2 . . ?
N2 C3 H3 119.2 . . ?
N2 C3 C4 121.6(2) . . ?
C3 C4 H4 119.8 . . ?
N1 C4 C3 120.4(2) . . ?
N1 C4 H4 119.8 . . ?
O1 C5 C1 114.60(19) . . ?
O2 C5 C1 119.8(2) . . ?
O2 C5 O1 125.6(2) . . ?
O3 C6 C2 115.1(2) . . ?
O4 C6 C2 117.3(2) . . ?
O4 C6 O3 127.5(2) . . ?
N3 C7 S1 111.11(17) . . ?
N4 C7 N3 124.6(2) . . ?
N4 C7 S1 124.25(18) . . ?
C9 C8 H8 123.5 . . ?
C9 C8 N3 113.0(2) . . ?
N3 C8 H8 123.5 . . ?
C8 C9 H9 124.4 . . ?
C8 C9 S1 111.27(18) . . ?
S1 C9 H9 124.4 . . ?
N1 Cu1 N1 180.0 2_566 . ?
O1 Cu1 N1 96.47(7) 2_566 . ?
O1 Cu1 N1 83.53(7) . . ?
O1 Cu1 N1 96.47(7) . 2_566 ?
O1 Cu1 N1 83.53(7) 2_566 2_566 ?
O1 Cu1 O1 180.0 . 2_566 ?
C1 N1 Cu1 112.00(16) . . ?
C4 N1 C1 119.4(2) . . ?
C4 N1 Cu1 128.22(16) . . ?
C3 N2 C2 117.6(2) . . ?
C7 N3 C8 114.2(2) . . ?
C7 N3 H3A 121.0(18) . . ?
C8 N3 H3A 124.4(18) . . ?
C7 N4 H4A 116.9(18) . . ?
C7 N4 H4B 114.5(18) . . ?
H4A N4 H4B 123(3) . . ?
C5 O1 Cu1 114.94(15) . . ?
C7 S1 C9 90.43(11) . . ?

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
0 2 -14 0.0429 -0.0045 2.0095 -13.9900 -0.6544 -0.3356 -0.6947
0 -2 14 0.0429 0.0045 -2.0095 13.9900 0.6544 0.3356 0.6947
6 4 -8 0.0459 6.0019 4.0059 -7.9935 -0.8493 -0.5129 0.0077
-8 -2 -9 0.0763 -8.0087 -1.9947 -8.9945 0.2144 0.1649 -0.9979
0 8 14 0.0242 0.0069 7.9897 13.9937 0.6781 -0.5737 0.4688
3 -8 -11 0.0608 2.9960 -7.9913 -10.9958 -0.7779 0.5760 -0.0950
6 2 12 0.0644 6.0085 1.9923 11.9926 0.0876 -0.1115 0.9807
-1 -11 -5 0.0623 -1.0051 -10.9957 -5.0007 -0.1811 0.9556 -0.0616
8 -3 -5 0.0550 8.0025 -2.9953 -4.9981 -0.8853 0.1361 0.4614
-2 -5 -15 0.0640 -2.0078 -4.9895 -14.9918 -0.5573 0.3104 -0.7393
0 1 15 0.0267 0.0056 0.9896 14.9905 0.7086 0.0737 0.6733

####################################################################### 
# 
# 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_aht072
_database_code_depnum_ccdc_archive 'CCDC 1551505'
_audit_update_record             
;
2017-05-22 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_audit_creation_date             2014-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10 H9 Cu N3 O5 S'
_chemical_formula_sum            'C10 H9 Cu N3 O5 S'
_chemical_formula_weight         346.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 N4 O4 Cu1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.6360(3)
_cell_length_b                   8.3292(5)
_cell_length_c                   11.6684(6)
_cell_angle_alpha                107.729(5)
_cell_angle_beta                 97.995(4)
_cell_angle_gamma                97.962(4)
_cell_volume                     597.05(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5316
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.2670
_cell_measurement_theta_min      4.0210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.483
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.2846
_exptl_crystal_size_mid          0.2013
_exptl_crystal_size_min          0.1924
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6809
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.487
_diffrn_reflns_theta_min         4.053
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -78.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9534  117.0000   19.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega   28.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534 -117.0000  -67.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega   57.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534 -161.0000  140.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -76.00  -50.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000 -161.0000  140.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -68.00  -43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  117.0000   19.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   92.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  161.0000  170.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   66.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -117.0000  -67.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega  114.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  117.0000   19.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   92.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -161.0000  140.0000 30

#__ type_ start__ end____ width___ exp.time_
 10 omega   26.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534 -125.0000 -150.0000 71

#__ type_ start__ end____ width___ exp.time_
 11 omega -125.00  -90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega -121.00  -94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega -121.00  -80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 14 omega -123.00  -82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
 15 omega -125.00 -100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega -124.00  -80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
 17 omega  102.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   37.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega   36.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 20 omega  135.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
 21 omega   31.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 22 omega   92.00  132.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
 23 omega   67.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 24 omega   58.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 25 omega   69.00  162.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 26 omega   79.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 27 omega   40.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
 28 omega   45.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 29 omega   38.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 30 omega   95.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
 31 omega   37.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
 32 omega  113.00  150.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 33 omega  117.00  166.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
 34 omega   54.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 35 omega   36.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 36 omega   11.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534   77.0000  -60.0000 105

#__ type_ start__ end____ width___ exp.time_
 37 omega   15.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534   57.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 38 omega   15.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534   57.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
 39 omega   15.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9534   57.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 40 omega   87.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  150.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0021130000
_diffrn_orient_matrix_UB_12      0.0197847000
_diffrn_orient_matrix_UB_13      -0.1268911000
_diffrn_orient_matrix_UB_21      0.0383141000
_diffrn_orient_matrix_UB_22      0.1967604000
_diffrn_orient_matrix_UB_23      0.0590415000
_diffrn_orient_matrix_UB_31      0.2357609000
_diffrn_orient_matrix_UB_32      0.0062838000
_diffrn_orient_matrix_UB_33      0.0190415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2376
_reflns_number_total             2461
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.142
_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)+(0.0319P)²+1.4824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3A,H3B} of N3
 At 1.5 times of:
  {H5A,H5B} of N3
2. Restrained distances
 O5-H5A = O5-H5B
 0.84 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.32374(5) 0.21922(4) 0.27192(3) 0.01091(13) Uani 1 1 d . . . . .
S1 S 0.47991(10) 0.79057(8) 0.45243(6) 0.01505(16) Uani 1 1 d . . . . .
O1 O 0.0738(3) 0.1420(2) 0.33615(17) 0.0137(4) Uani 1 1 d . . . . .
O2 O -0.1364(3) -0.0958(2) 0.33116(18) 0.0181(4) Uani 1 1 d . . . . .
O3 O 0.5862(3) 0.2102(2) 0.19848(17) 0.0141(4) Uani 1 1 d . . . . .
O4 O 0.7516(3) 0.0235(2) 0.08416(17) 0.0145(4) Uani 1 1 d . . . . .
O5 O 0.1269(3) 0.2301(2) 0.09575(17) 0.0141(4) Uani 1 1 d D . . . .
N1 N 0.3083(3) -0.0238(3) 0.21049(19) 0.0115(4) Uani 1 1 d . . . . .
N2 N 0.3584(3) 0.4638(3) 0.35702(19) 0.0122(4) Uani 1 1 d . . . . .
N3 N 0.6829(4) 0.5692(3) 0.3179(2) 0.0173(5) Uani 1 1 d . . . . .
H3A H 0.698(5) 0.468(5) 0.278(3) 0.021 Uiso 1 1 d R . . . .
H3B H 0.763(6) 0.660(5) 0.321(3) 0.021 Uiso 1 1 d R . . . .
H5A H 0.168(5) 0.167(4) 0.036(2) 0.026 Uiso 1 1 d DR . . . .
H5B H 0.006(3) 0.186(4) 0.096(3) 0.026 Uiso 1 1 d DR . . . .
C1 C 0.1479(4) -0.1246(3) 0.2261(2) 0.0122(5) Uani 1 1 d . . . . .
C2 C 0.1201(4) -0.3013(3) 0.1738(2) 0.0155(5) Uani 1 1 d . . . . .
H2 H 0.0037 -0.3748 0.1816 0.019 Uiso 1 1 calc R . . . .
C3 C 0.2687(4) -0.3682(3) 0.1090(2) 0.0170(5) Uani 1 1 d . . . . .
H3 H 0.2554 -0.4891 0.0741 0.020 Uiso 1 1 calc R . . . .
C4 C 0.4356(4) -0.2595(3) 0.0954(2) 0.0165(5) Uani 1 1 d . . . . .
H4 H 0.5368 -0.3042 0.0514 0.020 Uiso 1 1 calc R . . . .
C5 C 0.4501(4) -0.0841(3) 0.1478(2) 0.0122(5) Uani 1 1 d . . . . .
C6 C 0.0136(4) -0.0209(3) 0.3039(2) 0.0122(5) Uani 1 1 d . . . . .
C7 C 0.6113(4) 0.0588(3) 0.1417(2) 0.0126(5) Uani 1 1 d . . . . .
C8 C 0.5138(4) 0.5889(3) 0.3667(2) 0.0124(5) Uani 1 1 d . . . . .
C9 C 0.2414(4) 0.6998(4) 0.4728(2) 0.0167(5) Uani 1 1 d . . . . .
H9 H 0.1503 0.7617 0.5165 0.020 Uiso 1 1 calc R . . . .
C10 C 0.2053(4) 0.5294(3) 0.4176(2) 0.0150(5) Uani 1 1 d . . . . .
H10 H 0.0827 0.4573 0.4197 0.018 Uiso 1 1 calc R . . . .


_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 O1 2.0176(17) . ?
Cu1 O3 2.0461(18) . ?
Cu1 O5 2.3107(19) . ?
Cu1 N1 1.913(2) . ?
Cu1 N2 1.940(2) . ?
S1 C8 1.737(3) . ?
S1 C9 1.737(3) . ?
O1 C6 1.281(3) . ?
O2 C6 1.232(3) . ?
O3 C7 1.280(3) . ?
O4 C7 1.238(3) . ?
O5 H5A 0.838(10) . ?
O5 H5B 0.835(10) . ?
N1 C1 1.331(3) . ?
N1 C5 1.331(3) . ?
N2 C8 1.327(3) . ?
N2 C10 1.396(3) . ?
N3 H3A 0.86(4) . ?
N3 H3B 0.85(4) . ?
N3 C8 1.335(3) . ?
C1 C2 1.385(4) . ?
C1 C6 1.525(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 C7 1.512(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.339(4) . ?
C10 H10 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
O1 Cu1 O3 159.86(7) . . ?
O1 Cu1 O5 93.56(7) . . ?
O3 Cu1 O5 92.87(7) . . ?
N1 Cu1 O1 80.66(8) . . ?
N1 Cu1 O3 79.82(8) . . ?
N1 Cu1 O5 94.52(8) . . ?
N1 Cu1 N2 171.60(9) . . ?
N2 Cu1 O1 97.69(8) . . ?
N2 Cu1 O3 100.91(8) . . ?
N2 Cu1 O5 93.80(8) . . ?
C9 S1 C8 90.09(13) . . ?
C6 O1 Cu1 115.13(16) . . ?
C7 O3 Cu1 114.72(16) . . ?
Cu1 O5 H5A 107(3) . . ?
Cu1 O5 H5B 105(3) . . ?
H5A O5 H5B 108(4) . . ?
C1 N1 Cu1 117.94(17) . . ?
C1 N1 C5 123.2(2) . . ?
C5 N1 Cu1 118.71(17) . . ?
C8 N2 Cu1 128.92(18) . . ?
C8 N2 C10 110.8(2) . . ?
C10 N2 Cu1 120.25(17) . . ?
H3A N3 H3B 123(3) . . ?
C8 N3 H3A 119(2) . . ?
C8 N3 H3B 117(2) . . ?
N1 C1 C2 120.0(2) . . ?
N1 C1 C6 111.8(2) . . ?
C2 C1 C6 128.2(2) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(2) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 120.1(2) . . ?
N1 C5 C7 112.0(2) . . ?
C4 C5 C7 127.9(2) . . ?
O1 C6 C1 114.2(2) . . ?
O2 C6 O1 126.1(2) . . ?
O2 C6 C1 119.8(2) . . ?
O3 C7 C5 114.5(2) . . ?
O4 C7 O3 125.7(2) . . ?
O4 C7 C5 119.8(2) . . ?
N2 C8 S1 113.22(19) . . ?
N2 C8 N3 125.7(2) . . ?
N3 C8 S1 121.1(2) . . ?
S1 C9 H9 125.2 . . ?
C10 C9 S1 109.7(2) . . ?
C10 C9 H9 125.2 . . ?
N2 C10 H10 121.9 . . ?
C9 C10 N2 116.1(2) . . ?
C9 C10 H10 121.9 . . ?

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 O1 C6 O2 -179.0(2) . . . . ?
Cu1 O1 C6 C1 1.8(3) . . . . ?
Cu1 O3 C7 O4 175.4(2) . . . . ?
Cu1 O3 C7 C5 -4.1(3) . . . . ?
Cu1 N1 C1 C2 174.25(19) . . . . ?
Cu1 N1 C1 C6 -5.6(3) . . . . ?
Cu1 N1 C5 C4 -175.85(19) . . . . ?
Cu1 N1 C5 C7 2.9(3) . . . . ?
Cu1 N2 C8 S1 -179.93(13) . . . . ?
Cu1 N2 C8 N3 -0.2(4) . . . . ?
Cu1 N2 C10 C9 -179.34(19) . . . . ?
S1 C9 C10 N2 -0.7(3) . . . . ?
N1 C1 C2 C3 2.3(4) . . . . ?
N1 C1 C6 O1 2.3(3) . . . . ?
N1 C1 C6 O2 -176.9(2) . . . . ?
N1 C5 C7 O3 1.1(3) . . . . ?
N1 C5 C7 O4 -178.5(2) . . . . ?
C1 N1 C5 C4 -0.3(4) . . . . ?
C1 N1 C5 C7 178.4(2) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
C2 C1 C6 O1 -177.5(2) . . . . ?
C2 C1 C6 O2 3.2(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 N1 0.9(4) . . . . ?
C3 C4 C5 C7 -177.6(2) . . . . ?
C4 C5 C7 O3 179.7(3) . . . . ?
C4 C5 C7 O4 0.1(4) . . . . ?
C5 N1 C1 C2 -1.3(4) . . . . ?
C5 N1 C1 C6 178.8(2) . . . . ?
C6 C1 C2 C3 -177.8(2) . . . . ?
C8 S1 C9 C10 1.0(2) . . . . ?
C8 N2 C10 C9 -0.2(3) . . . . ?
C9 S1 C8 N2 -1.2(2) . . . . ?
C9 S1 C8 N3 179.0(2) . . . . ?
C10 N2 C8 S1 1.0(3) . . . . ?
C10 N2 C8 N3 -179.2(2) . . . . ?

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
4 -1 1 0.0941 3.9977 -1.0037 1.0011 -0.1384 0.0148 0.9553
-4 1 -1 0.1261 -3.9977 1.0037 -1.0011 0.1384 -0.0148 -0.9553
-1 -1 7 0.0962 -0.9999 -1.0024 7.0043 -0.9107 0.1780 -0.1087
1 1 -7 0.0962 0.9999 1.0024 -7.0043 0.9107 -0.1780 0.1087
1 -5 1 0.1006 0.9955 -4.9976 0.9881 -0.2221 -0.8869 0.2221
-1 5 -1 0.1006 -0.9955 4.9976 -0.9881 0.2221 0.8869 -0.2221

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
####################################################################### 
# 
# 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_aht082
_database_code_depnum_ccdc_archive 'CCDC 1551504'
_audit_update_record             
;
2017-05-22 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_audit_creation_date             2014-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H6 Cu N2 O8, 2(C3 H5 N2 S)'
_chemical_formula_sum            'C20 H16 Cu N6 O8 S2'
_chemical_formula_weight         596.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 N4 O4 S1 Cu1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4091(3)
_cell_length_b                   8.0567(4)
_cell_length_c                   11.3265(5)
_cell_angle_alpha                70.675(4)
_cell_angle_beta                 85.308(4)
_cell_angle_gamma                81.872(4)
_cell_volume                     545.98(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7687
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.1590
_cell_measurement_theta_min      4.1190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.789
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             303
_exptl_crystal_size_max          0.3004
_exptl_crystal_size_mid          0.1317
_exptl_crystal_size_min          0.0509
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.045
_diffrn_reflns_theta_min         4.139
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1386464000
_diffrn_orient_matrix_UB_12      -0.1799826000
_diffrn_orient_matrix_UB_13      0.0452825000
_diffrn_orient_matrix_UB_21      -0.0924003000
_diffrn_orient_matrix_UB_22      -0.0589246000
_diffrn_orient_matrix_UB_23      -0.0989801000
_diffrn_orient_matrix_UB_31      0.1768593000
_diffrn_orient_matrix_UB_32      0.0762173000
_diffrn_orient_matrix_UB_33      -0.0946383000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2151
_reflns_number_total             2253
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.031
_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)+(0.0481P)²+0.5971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C3(H3), C10(H10), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.5000 0.5000 0.0000 0.01332(13) Uani 1 2 d S T P . .
S1 S 0.21785(7) 0.90826(6) 0.39182(4) 0.01549(13) Uani 1 1 d . . . . .
O3 O 1.3460(2) 0.46378(18) 0.22638(12) 0.0169(3) Uani 1 1 d . . . . .
O4 O 1.0973(2) 0.38908(18) 0.37970(12) 0.0170(3) Uani 1 1 d . . . . .
O1 O 0.6934(2) 0.29103(16) 0.08351(12) 0.0139(3) Uani 1 1 d . . . . .
O2 O 0.9842(2) 0.20835(17) 0.19554(12) 0.0160(3) Uani 1 1 d . . . . .
N1 N 0.6973(2) 0.6252(2) 0.05168(14) 0.0125(3) Uani 1 1 d . . . . .
N3 N 0.3452(3) 0.6221(2) 0.58805(16) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.5931(2) 0.7985(2) 0.46146(15) 0.0141(3) Uani 1 1 d . . . . .
C9 C 0.6071(3) 0.9498(2) 0.35782(17) 0.0159(4) Uani 1 1 d . . . . .
H9 H 0.7364 0.9954 0.3256 0.019 Uiso 1 1 calc R . . . .
C5 C 0.6793(3) 0.7991(2) 0.03181(17) 0.0135(3) Uani 1 1 d . . . . .
H5 H 0.5699 0.8743 -0.0188 0.016 Uiso 1 1 calc R . . . .
C3 C 0.9740(3) 0.7609(2) 0.15705(17) 0.0149(4) Uani 1 1 d . . . . .
H3 H 1.0712 0.8085 0.1922 0.018 Uiso 1 1 calc R . . . .
C10 C 0.4208(3) 1.0247(3) 0.30806(18) 0.0172(4) Uani 1 1 d . . . . .
H10 H 0.4019 1.1277 0.2365 0.021 Uiso 1 1 calc R . . . .
C4 C 0.8164(3) 0.8732(2) 0.08334(18) 0.0152(4) Uani 1 1 d . . . . .
H4 H 0.8023 0.9973 0.0684 0.018 Uiso 1 1 calc R . . . .
C8 C 0.3972(3) 0.7577(2) 0.49233(17) 0.0144(4) Uani 1 1 d . . . . .
C1 C 0.8492(3) 0.5146(2) 0.12450(16) 0.0118(3) Uani 1 1 d . . . . .
C2 C 0.9912(3) 0.5785(2) 0.18003(16) 0.0123(3) Uani 1 1 d . . . . .
C6 C 0.8463(3) 0.3211(2) 0.13756(16) 0.0123(3) Uani 1 1 d . . . . .
C7 C 1.1595(3) 0.4634(2) 0.26837(17) 0.0135(3) Uani 1 1 d . . . . .
H2 H 0.695(4) 0.739(3) 0.509(2) 0.016 Uiso 1 1 d R . . . .
H3A H 0.431(4) 0.577(3) 0.643(2) 0.016 Uiso 1 1 d R . . . .
H3B H 0.213(4) 0.608(3) 0.602(2) 0.016 Uiso 1 1 d R . . . .


_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 O1 1.9529(12) . ?
Cu1 O1 1.9529(12) 2_665 ?
Cu1 N1 1.9576(15) . ?
Cu1 N1 1.9576(15) 2_665 ?
S1 C10 1.740(2) . ?
S1 C8 1.7305(18) . ?
O3 C7 1.250(2) . ?
O4 C7 1.262(2) . ?
O1 C6 1.287(2) . ?
O2 C6 1.229(2) . ?
N1 C5 1.333(2) . ?
N1 C1 1.350(2) . ?
N3 C8 1.320(3) . ?
N3 H3A 0.82(3) . ?
N3 H3B 0.87(3) . ?
N2 C9 1.392(2) . ?
N2 C8 1.332(3) . ?
N2 H2 0.86(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.338(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C3 C2 1.395(2) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C1 C2 1.390(2) . ?
C1 C6 1.519(2) . ?
C2 C7 1.518(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 Cu1 O1 180.0 . 2_665 ?
O1 Cu1 N1 96.70(6) 2_665 . ?
O1 Cu1 N1 83.31(6) . . ?
O1 Cu1 N1 96.69(6) . 2_665 ?
O1 Cu1 N1 83.31(6) 2_665 2_665 ?
N1 Cu1 N1 180.0 2_665 . ?
C8 S1 C10 90.51(9) . . ?
C6 O1 Cu1 115.13(11) . . ?
C5 N1 Cu1 126.08(12) . . ?
C5 N1 C1 120.64(15) . . ?
C1 N1 Cu1 112.91(12) . . ?
C8 N3 H3A 117.3(17) . . ?
C8 N3 H3B 118.0(16) . . ?
H3A N3 H3B 122(2) . . ?
C9 N2 H2 126.1(16) . . ?
C8 N2 C9 113.93(16) . . ?
C8 N2 H2 119.7(16) . . ?
N2 C9 H9 123.3 . . ?
C10 C9 N2 113.43(17) . . ?
C10 C9 H9 123.3 . . ?
N1 C5 H5 119.2 . . ?
N1 C5 C4 121.62(16) . . ?
C4 C5 H5 119.2 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.47(16) . . ?
C2 C3 H3 119.8 . . ?
S1 C10 H10 124.5 . . ?
C9 C10 S1 110.93(15) . . ?
C9 C10 H10 124.5 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.14(17) . . ?
C3 C4 H4 120.9 . . ?
N3 C8 S1 124.08(15) . . ?
N3 C8 N2 124.72(17) . . ?
N2 C8 S1 111.19(14) . . ?
N1 C1 C2 121.09(16) . . ?
N1 C1 C6 113.67(15) . . ?
C2 C1 C6 125.25(16) . . ?
C3 C2 C7 117.24(16) . . ?
C1 C2 C3 118.02(16) . . ?
C1 C2 C7 124.69(16) . . ?
O1 C6 C1 114.63(15) . . ?
O2 C6 O1 125.46(17) . . ?
O2 C6 C1 119.91(16) . . ?
O3 C7 O4 126.79(17) . . ?
O3 C7 C2 116.86(16) . . ?
O4 C7 C2 116.07(16) . . ?

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 O1 C6 O2 179.66(14) . . . . ?
Cu1 O1 C6 C1 -0.86(19) . . . . ?
Cu1 N1 C5 C4 173.31(13) . . . . ?
Cu1 N1 C1 C2 -173.75(13) . . . . ?
Cu1 N1 C1 C6 6.35(18) . . . . ?
N1 C5 C4 C3 -0.2(3) . . . . ?
N1 C1 C2 C3 -0.8(3) . . . . ?
N1 C1 C2 C7 176.73(16) . . . . ?
N1 C1 C6 O1 -3.7(2) . . . . ?
N1 C1 C6 O2 175.78(16) . . . . ?
N2 C9 C10 S1 0.8(2) . . . . ?
C9 N2 C8 S1 0.1(2) . . . . ?
C9 N2 C8 N3 -178.92(18) . . . . ?
C5 N1 C1 C2 -0.4(3) . . . . ?
C5 N1 C1 C6 179.71(15) . . . . ?
C3 C2 C7 O3 -75.2(2) . . . . ?
C3 C2 C7 O4 99.1(2) . . . . ?
C10 S1 C8 N3 179.33(17) . . . . ?
C10 S1 C8 N2 0.27(14) . . . . ?
C4 C3 C2 C1 1.5(3) . . . . ?
C4 C3 C2 C7 -176.23(16) . . . . ?
C8 S1 C10 C9 -0.62(15) . . . . ?
C8 N2 C9 C10 -0.6(2) . . . . ?
C1 N1 C5 C4 0.9(3) . . . . ?
C1 C2 C7 O3 107.2(2) . . . . ?
C1 C2 C7 O4 -78.4(2) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C2 C1 C6 O1 176.38(16) . . . . ?
C2 C1 C6 O2 -4.1(3) . . . . ?
C6 C1 C2 C3 179.11(16) . . . . ?
C6 C1 C2 C7 -3.4(3) . . . . ?

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
0 2 -5 0.0630 -0.0069 1.9992 -4.9960 -0.5870 0.3773 0.6240
0 -2 5 0.0689 0.0069 -1.9992 4.9960 0.5870 -0.3773 -0.6240
4 0 1 0.1157 4.0006 -0.0053 0.9922 0.6005 -0.4676 0.6132
-3 -1 3 0.1399 -2.9956 -0.9955 3.0038 -0.1001 0.0381 -0.8899
0 5 5 0.0427 0.0026 4.9999 5.0107 -0.6726 -0.7908 -0.0927
0 -5 -5 0.0082 -0.0026 -4.9999 -5.0107 0.6726 0.7908 0.0927
3 1 -4 0.1065 2.9944 0.9954 -4.0039 0.0547 0.0610 0.9844
0 -2 -7 0.0368 -0.0067 -2.0005 -7.0045 0.0420 0.8118 0.5092
0 2 7 0.0514 0.0067 2.0005 7.0045 -0.0420 -0.8118 -0.5092
-4 -1 1 0.1534 -3.9977 -0.9944 1.0057 -0.3298 0.3284 -0.8780
0 5 2 0.0473 -0.0008 4.9995 2.0106 -0.8089 -0.4935 0.1906

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
