# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1052339'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_audit_creation_date             2015-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H12 Cl2 Cu4 N6 O6, Cl'
_chemical_formula_sum            'C18 H12 Cl3 Cu4 N6 O6'
_chemical_formula_weight         768.85
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C Cu'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.3069(10)
_cell_length_b                   25.629(2)
_cell_length_c                   9.8560(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.455(8)
_cell_angle_gamma                90.00
_cell_volume                     3360.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    133.2(5)
_cell_measurement_theta_max      28.7050
_cell_measurement_theta_min      3.5220
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63847
_exptl_absorpt_correction_type   multi-scan
_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)
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    1.520
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20837
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_ambient_temperature      133.2(5)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   85.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00   29.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -37.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega    5.00   78.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372 -129.0000 -157.7467 73

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   32.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -57.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   83.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   37.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   78.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega    5.00   87.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
  8 omega  -37.00   47.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega  -85.00  -27.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  139.0000  -92.3262 58
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0435179500
_diffrn_orient_matrix_UB_12      -0.0104589500
_diffrn_orient_matrix_UB_13      0.0297917000
_diffrn_orient_matrix_UB_21      0.0246340000
_diffrn_orient_matrix_UB_22      -0.0244391000
_diffrn_orient_matrix_UB_23      0.0075677000
_diffrn_orient_matrix_UB_31      0.0186252500
_diffrn_orient_matrix_UB_32      0.0076440500
_diffrn_orient_matrix_UB_33      0.0650431000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5597
_reflns_number_total             5904
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(13)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5904
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0520P)²+0.6100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0891
_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. Others
 Fixed Uiso: H1(0.02) H9(0.021) H10(0.021) H12(0.021) H15(0.025) H16(0.03)
 H20(0.025) H25(0.018) H27(0.029) H28(0.03) H31(0.018) H3(0.02)
 Fixed X: H1(-0.7629) H9(-0.1623) H10(0.0509) H12(-0.8542) H15(-0.9057) H16(-
 0.0738) H20(-0.3261) H25(-0.8828) H27(-0.2405) H28(-0.9931) H31(-1.1256)
 H3(0.0251)
 Fixed Y: H1(-0.301) H9(-0.4051) H10(-0.5371) H12(-0.2242) H15(-0.3611) H16(-
 0.5289) H20(-0.4217) H25(-0.1403) H27(-0.5456) H28(-0.2841) H31(-0.2227) H3(-
 0.3824)
 Fixed Z: H1(-0.6762) H9(-0.8494) H10(-0.7926) H12(-0.6519) H15(-0.3509) H16(-
 0.6146) H20(-0.7937) H25(-0.51) H27(-0.5711) H28(-0.3282) H31(-0.4277) H3(-
 0.8031)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu -0.71842(4) -0.48549(2) -0.38223(5) 0.01087(14) Uani 1 d . . . .
Cu3 Cu -0.54025(4) -0.54032(2) -0.44976(6) 0.01087(14) Uani 1 d . . . .
Cu6 Cu -0.61259(4) -0.45123(2) -0.64903(5) 0.01091(14) Uani 1 d . . . .
Cu8 Cu -1.23328(4) -0.11054(2) -0.39036(5) 0.01192(14) Uani 1 d . . . .
Cl1 Cl -1.32383(10) -0.18002(5) -0.45978(13) 0.0211(3) Uani 1 d . . . .
Cl4 Cl -0.68876(12) -0.15658(6) -0.56644(16) 0.0331(3) Uani 1 d . . . .
Cl6 Cl -0.69921(10) -0.45140(4) -0.13843(12) 0.0177(3) Uani 1 d . . . .
O2 O -0.7016(3) -0.39161(12) -0.6140(3) 0.0155(8) Uani 1 d . . . .
N4 N -0.9853(3) -0.19975(15) -0.4761(4) 0.0151(9) Uani 1 d . . . .
O5 O -0.6530(3) -0.55074(11) -0.3355(3) 0.0102(7) Uani 1 d . . . .
O8 O -0.5873(2) -0.46665(12) -0.4583(3) 0.0112(7) Uani 1 d . . . .
N9 N -1.3574(3) -0.07175(16) -0.3420(4) 0.0123(9) Uani 1 d . . . U
O1 O -0.4186(3) -0.52641(14) -0.5426(3) 0.0169(8) Uani 1 d . . . .
N6 N -0.8506(3) -0.51823(14) -0.3407(4) 0.0129(9) Uani 1 d . . . .
C7 C -0.8246(4) -0.33941(18) -0.5111(5) 0.0165(11) Uani 1 d . . . .
O3 O -0.7912(3) -0.42439(13) -0.4443(3) 0.0181(8) Uani 1 d . . . .
N11 N -0.0001(3) -0.46096(15) -0.7819(4) 0.0135(9) Uani 1 d . . . .
C2 C -0.2992(4) -0.48398(19) -0.6780(5) 0.0159(11) Uani 1 d . . . .
O4 O -0.4746(3) -0.47055(14) -0.7040(3) 0.0161(8) Uani 1 d . . . .
N1 N -0.5206(3) -0.61760(15) -0.4575(4) 0.0138(9) Uani 1 d . . . .
C1 C -0.8094(4) -0.29752(19) -0.6052(5) 0.0163(11) Uani 1 d . . . .
H1 H -0.7629 -0.3010 -0.6762 0.020 Uiso 1 calc . . R .
C9 C -0.1781(4) -0.4337(2) -0.7927(5) 0.0171(11) Uani 1 d . . . U
H9 H -0.1623 -0.4051 -0.8494 0.021 Uiso 1 calc . . R .
C10 C 0.0652(4) -0.5010(2) -0.8034(5) 0.0176(11) Uani 1 d . . . .
H10 H 0.0509 -0.5371 -0.7926 0.021 Uiso 1 calc . . R .
C12 C -0.8633(4) -0.25227(18) -0.5905(5) 0.0176(11) Uani 1 d . . . .
H12 H -0.8542 -0.2242 -0.6519 0.021 Uiso 1 calc . . R .
C15 C -0.8939(4) -0.3331(2) -0.4118(5) 0.0211(12) Uani 1 d . . . .
H15 H -0.9057 -0.3611 -0.3509 0.025 Uiso 1 calc . . R .
C16 C -0.1255(4) -0.5078(2) -0.6538(6) 0.0247(12) Uani 1 d . . . U
H16 H -0.0738 -0.5289 -0.6146 0.030 Uiso 1 calc . . R .
C20 C -0.2743(4) -0.4438(2) -0.7590(6) 0.0205(12) Uani 1 d . . . .
H20 H -0.3261 -0.4217 -0.7937 0.025 Uiso 1 calc . . R .
N21 N -1.1047(3) -0.14650(15) -0.4284(4) 0.0131(9) Uani 1 d . . . .
C23 C -0.1027(4) -0.46682(19) -0.7415(5) 0.0139(10) Uani 1 d . . . U
C25 C -0.9491(4) -0.14974(18) -0.4861(5) 0.0150(11) Uani 1 d . . . .
H25 H -0.8828 -0.1403 -0.5100 0.018 Uiso 1 calc . . R .
C27 C -0.2232(4) -0.5167(2) -0.6263(6) 0.0238(12) Uani 1 d . . . U
H27 H -0.2405 -0.5456 -0.5711 0.029 Uiso 1 calc . . R .
C28 C -0.9460(4) -0.2881(2) -0.3983(6) 0.0250(13) Uani 1 d . . . .
H28 H -0.9931 -0.2841 -0.3282 0.030 Uiso 1 calc . . R .
C31 C -1.0808(4) -0.19435(18) -0.4413(5) 0.0146(11) Uani 1 d . . . .
H31 H -1.1256 -0.2227 -0.4277 0.018 Uiso 1 calc . . R .
C34 C -0.7686(4) -0.38938(18) -0.5261(4) 0.0110(10) Uani 1 d . . . .
C37 C -0.4073(4) -0.49501(19) -0.6391(5) 0.0147(11) Uani 1 d . . . .
C40 C -0.9286(4) -0.24737(18) -0.4904(5) 0.0161(11) Uani 1 d . . . .
C3 C 0.0515(4) -0.4167(2) -0.8083(5) 0.0170(11) Uani 1 d . . . .
H3 H 0.0251 -0.3824 -0.8031 0.020 Uiso 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 Cu3 2.8493(8) . ?
Cu1 Cl6 2.5635(13) . ?
Cu1 O5 1.936(3) . ?
Cu1 O8 1.977(3) . ?
Cu1 N6 2.000(4) . ?
Cu1 O3 1.932(3) . ?
Cu3 O5 1.917(4) . ?
Cu3 O8 1.990(3) . ?
Cu3 O1 1.913(3) . ?
Cu3 N1 2.000(4) . ?
Cu6 Cl6 2.7520(13) 2_544 ?
Cu6 O2 1.969(3) . ?
Cu6 O5 1.902(3) 2_544 ?
Cu6 O8 1.942(3) . ?
Cu6 O4 1.990(4) . ?
Cu8 Cl1 2.2469(13) . ?
Cu8 O5 1.938(3) 3_455 ?
Cu8 N9 1.996(4) . ?
Cu8 N21 1.987(4) . ?
Cl6 Cu6 2.7519(13) 2_545 ?
O2 C34 1.261(6) . ?
N4 C25 1.374(6) . ?
N4 C31 1.332(6) . ?
N4 C40 1.444(6) . ?
O5 Cu6 1.902(3) 2_545 ?
O5 Cu8 1.938(3) 3_545 ?
N9 N6 1.375(6) 3_455 ?
N9 C3 1.298(7) 4_345 ?
O1 C37 1.258(6) . ?
N6 N9 1.375(6) 3_545 ?
N6 C10 1.287(7) 2_445 ?
C7 C1 1.437(7) . ?
C7 C15 1.371(7) . ?
C7 C34 1.491(7) . ?
O3 C34 1.248(6) . ?
N11 C10 1.365(7) . ?
N11 C23 1.439(7) . ?
N11 C3 1.355(6) . ?
C2 C20 1.350(7) . ?
C2 C27 1.400(7) . ?
C2 C37 1.524(7) . ?
O4 C37 1.255(6) . ?
N1 N21 1.378(6) 3_545 ?
N1 C25 1.295(6) 3_545 ?
C1 C12 1.374(7) . ?
C9 C20 1.355(8) . ?
C9 C23 1.398(7) . ?
C10 N6 1.287(7) 2_644 ?
C12 C40 1.337(8) . ?
C15 C28 1.355(7) . ?
C16 C23 1.399(7) . ?
C16 C27 1.354(8) . ?
N21 N1 1.378(6) 3_455 ?
N21 C31 1.274(6) . ?
C25 N1 1.295(6) 3_455 ?
C28 C40 1.406(7) . ?
C3 N9 1.298(7) 4_644 ?

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
Cl6 Cu1 Cu3 108.86(4) . . ?
O5 Cu1 Cu3 42.06(10) . . ?
O5 Cu1 Cl6 92.16(10) . . ?
O5 Cu1 O8 84.55(14) . . ?
O5 Cu1 N6 88.95(15) . . ?
O8 Cu1 Cu3 44.28(9) . . ?
O8 Cu1 Cl6 101.78(10) . . ?
O8 Cu1 N6 165.80(15) . . ?
N6 Cu1 Cu3 125.60(11) . . ?
N6 Cu1 Cl6 91.05(12) . . ?
O3 Cu1 Cu3 137.63(11) . . ?
O3 Cu1 Cl6 93.30(11) . . ?
O3 Cu1 O5 173.88(15) . . ?
O3 Cu1 O8 97.01(14) . . ?
O3 Cu1 N6 88.21(16) . . ?
O5 Cu3 Cu1 42.56(9) . . ?
O5 Cu3 O8 84.67(13) . . ?
O5 Cu3 N1 89.39(15) . . ?
O8 Cu3 Cu1 43.90(10) . . ?
O8 Cu3 N1 168.35(15) . . ?
O1 Cu3 Cu1 137.65(11) . . ?
O1 Cu3 O5 172.34(14) . . ?
O1 Cu3 O8 94.13(15) . . ?
O1 Cu3 N1 93.05(16) . . ?
N1 Cu3 Cu1 127.43(12) . . ?
O2 Cu6 Cl6 116.29(11) . 2_544 ?
O2 Cu6 O4 143.50(15) . . ?
O5 Cu6 Cl6 87.28(10) 2_544 2_544 ?
O5 Cu6 O2 89.56(14) 2_544 . ?
O5 Cu6 O8 168.07(13) 2_544 . ?
O5 Cu6 O4 89.05(14) 2_544 . ?
O8 Cu6 Cl6 80.87(10) . 2_544 ?
O8 Cu6 O2 94.51(14) . . ?
O8 Cu6 O4 94.26(14) . . ?
O4 Cu6 Cl6 100.08(11) . 2_544 ?
O5 Cu8 Cl1 178.28(11) 3_455 . ?
O5 Cu8 N9 89.61(15) 3_455 . ?
O5 Cu8 N21 87.02(15) 3_455 . ?
N9 Cu8 Cl1 91.54(12) . . ?
N21 Cu8 Cl1 91.87(12) . . ?
N21 Cu8 N9 176.04(17) . . ?
Cu1 Cl6 Cu6 71.77(3) . 2_545 ?
C34 O2 Cu6 126.5(3) . . ?
C25 N4 C40 126.6(4) . . ?
C31 N4 C25 105.1(4) . . ?
C31 N4 C40 128.1(4) . . ?
Cu1 O5 Cu8 112.03(16) . 3_545 ?
Cu3 O5 Cu1 95.38(14) . . ?
Cu3 O5 Cu8 112.36(16) . 3_545 ?
Cu6 O5 Cu1 108.75(15) 2_545 . ?
Cu6 O5 Cu3 110.98(16) 2_545 . ?
Cu6 O5 Cu8 115.53(16) 2_545 3_545 ?
Cu1 O8 Cu3 91.83(13) . . ?
Cu6 O8 Cu1 106.47(15) . . ?
Cu6 O8 Cu3 106.29(15) . . ?
N6 N9 Cu8 116.4(3) 3_455 . ?
C3 N9 Cu8 136.9(4) 4_345 . ?
C3 N9 N6 106.7(4) 4_345 3_455 ?
C37 O1 Cu3 126.9(3) . . ?
N9 N6 Cu1 118.3(3) 3_545 . ?
C10 N6 Cu1 132.4(3) 2_445 . ?
C10 N6 N9 109.1(4) 2_445 3_545 ?
C1 C7 C34 119.9(5) . . ?
C15 C7 C1 118.8(4) . . ?
C15 C7 C34 121.2(4) . . ?
C34 O3 Cu1 131.3(3) . . ?
C10 N11 C23 125.2(4) . . ?
C3 N11 C10 105.8(4) . . ?
C3 N11 C23 129.0(4) . . ?
C20 C2 C27 119.1(5) . . ?
C20 C2 C37 122.6(5) . . ?
C27 C2 C37 118.3(4) . . ?
C37 O4 Cu6 129.5(3) . . ?
N21 N1 Cu3 114.6(3) 3_545 . ?
C25 N1 Cu3 137.4(4) 3_545 . ?
C25 N1 N21 108.0(4) 3_545 3_545 ?
C12 C1 C7 118.6(5) . . ?
C20 C9 C23 118.1(5) . . ?
N6 C10 N11 108.6(4) 2_644 . ?
C40 C12 C1 120.6(5) . . ?
C28 C15 C7 121.6(5) . . ?
C27 C16 C23 118.4(5) . . ?
C2 C20 C9 122.5(5) . . ?
N1 N21 Cu8 119.8(3) 3_455 . ?
C31 N21 Cu8 133.1(4) . . ?
C31 N21 N1 106.9(4) . 3_455 ?
C9 C23 N11 120.9(4) . . ?
C9 C23 C16 120.9(5) . . ?
C16 C23 N11 118.1(4) . . ?
N1 C25 N4 108.5(5) 3_455 . ?
C16 C27 C2 121.0(5) . . ?
C15 C28 C40 118.4(5) . . ?
N21 C31 N4 111.6(4) . . ?
O2 C34 C7 118.1(4) . . ?
O3 C34 O2 126.7(4) . . ?
O3 C34 C7 115.1(4) . . ?
O1 C37 C2 116.1(4) . . ?
O4 C37 O1 127.4(5) . . ?
O4 C37 C2 116.4(4) . . ?
C12 C40 N4 120.2(4) . . ?
C12 C40 C28 121.8(4) . . ?
C28 C40 N4 118.0(4) . . ?
N9 C3 N11 109.9(4) 4_644 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.041 0.750 0.112 579 107 ' '
2 0.483 0.250 0.171 579 107 ' '
3 0.028 0.390 0.381 10 8 ' '
4 0.528 0.890 0.381 10 8 ' '
5 0.028 0.610 0.881 10 8 ' '
6 0.528 0.110 0.881 10 8 ' '
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1052340'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_audit_creation_date             2015-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C72 H48 Cl5.5 Cu8 N24 O16)'
_chemical_formula_sum            'C18 H12 Cl1.38 Cu2 N6 O4'
_chemical_formula_weight         552.16
_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'
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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x, -y, -z'
4 '-x, y, -z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z'
7 'x+1/2, -y+1/2, -z'
8 '-x+1/2, y+1/2, -z'
9 '-x, -y, -z'
10 'x, y, -z'
11 '-x, y, z'
12 'x, -y, z'
13 '-x+1/2, -y+1/2, -z'
14 'x+1/2, y+1/2, -z'
15 '-x+1/2, y+1/2, z'
16 'x+1/2, -y+1/2, z'

_cell_length_a                   7.0918(3)
_cell_length_b                   28.8888(15)
_cell_length_c                   19.0752(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3908.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5317
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1632
_reflns_number_total             1975
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.931
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1975
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.143
_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)+(0.1259P)²+10.1798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2075
_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. Others
 Fixed Sof: C0A(0.5) H0A(0.5) C5(0.5) H5(0.5) C1AA(0.5) H1AA(0.5) C19(0.5)
 H19(0.5) Cl1(0.09375)
 Fixed U12: Cu2(0) Cl3(0) Cu4(0) N4(0) C8(0) C10(0) C1(0) Cl1(0)
 Fixed U13: Cu1(0) Cu2(0) Cl3(0) Cu4(0) N4(0) C8(0) C10(0) C1(0) Cl1(0)
 Fixed U23: Cu1(0) Cu2(0) Cl3(0) Cu4(0) Cl1(0)
 Fixed Uiso: H7(0.041) H0A(0.108) H5(0.093) H1AA(0.086) H19(0.106)
 Fixed X: Cu1(0.25) Cl3(0.5) Cu4(0) N4(0) H7(0.2745) C8(0) C10(0) H0A(0.2604)
 H5(0.2676) H1AA(0.2371) H19(0.251) C1(0) Cl1(0.5)
 Fixed Y: Cu1(0.25) Cu2(0) Cu4(0) H7(0.1858) H0A(0.0723) H5(0.1233)
 H1AA(0.1705) H19(0.1179) Cl1(0)
 Fixed Z: Cu1(0.5) Cu2(0) Cl3(0.5) Cu4(0) H7(0.3608) H0A(0.191) H5(0.2895)
 H1AA(0.237) H19(0.1441) Cl1(0)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.2500 0.2500 0.5000 0.0209(4) Uani 1 d . . 4 S T P
Cu2 Cu 0.1881(3) 0.0000 0.0000 0.0471(7) Uani 0.774(4) d . . 4 S T P
Cl3 Cl 0.5000 0.18201(6) 0.5000 0.0277(5) Uani 1 d . . 4 S T P
Cu4 Cu 0.0000 0.0000 0.0000 0.0433(17) Uani 0.452(8) d . . 8 S T P
N3 N 0.0970(4) 0.21746(11) 0.42564(16) 0.0236(7) Uani 1 d . . 1 . . .
N4 N 0.0000 0.17595(19) 0.3389(3) 0.0357(13) Uani 1 d . . 2 S T P
C7 C 0.1500(6) 0.19191(15) 0.3729(2) 0.0340(10) Uani 1 d . . 1 . . .
H7 H 0.2745 0.1858 0.3608 0.041 Uiso 1 calc . . 1 R . .
C8 C 0.0000 0.1468(3) 0.2767(4) 0.056(2) Uani 1 d . . 2 DS T P
C10 C 0.0000 0.0906(4) 0.1600(5) 0.087(3) Uani 1 d . . 2 DS T P
C0A C 0.158(2) 0.0911(5) 0.2015(7) 0.090(5) Uani 0.50 d . . 1 D U .
H0A H 0.2604 0.0723 0.1910 0.108 Uiso 0.50 calc . . 1 R . .
C5 C 0.161(2) 0.1211(5) 0.2615(7) 0.077(4) Uani 0.50 d . . 1 D U .
H5 H 0.2676 0.1233 0.2895 0.093 Uiso 0.50 calc . . 1 R . .
C1AA C 0.142(2) 0.1486(5) 0.2314(6) 0.072(4) Uani 0.50 d . . 1 D U .
H1AA H 0.2371 0.1705 0.2370 0.086 Uiso 0.50 d . . 1 R . .
C19 C 0.148(2) 0.1177(5) 0.1741(8) 0.088(5) Uani 0.50 d . . 1 D U .
H19 H 0.2510 0.1179 0.1441 0.106 Uiso 0.50 d . . 1 R . .
C1 C 0.0000 0.0560(4) 0.0911(6) 0.074(3) Uani 1 d . . 2 S T P
O2 O 0.1581(11) 0.0468(2) 0.0746(3) 0.126(3) Uani 1 d . . 1 . . .
Cl1 Cl 0.5000 0.0000 0.0000 0.0696(16) Uani 0.75 d . . 8 S T P


_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 Cl3 2.6460(14) . ?
Cu1 Cl3 2.6461(14) 13_556 ?
Cu1 N3 2.018(3) 6 ?
Cu1 N3 2.018(3) 10_556 ?
Cu1 N3 2.018(3) . ?
Cu1 N3 2.018(3) 13_556 ?
Cu2 Cu2 2.668(4) 9 ?
Cu2 Cu4 1.334(2) . ?
Cu2 O2 1.975(5) 3 ?
Cu2 O2 1.975(5) 10 ?
Cu2 O2 1.975(5) . ?
Cu2 O2 1.975(5) 12 ?
Cu2 Cl1 2.212(2) . ?
Cl3 Cu1 2.6460(14) 7_556 ?
Cu4 Cu2 1.334(2) 9 ?
Cu4 C1 2.375(12) . ?
Cu4 C1 2.375(12) 9 ?
Cu4 O2 2.261(6) 12 ?
Cu4 O2 2.261(6) 4 ?
Cu4 O2 2.261(6) 10 ?
Cu4 O2 2.261(6) . ?
Cu4 O2 2.261(6) 9 ?
Cu4 O2 2.261(6) 11 ?
Cu4 O2 2.261(6) 3 ?
Cu4 O2 2.261(6) 2 ?
N3 N3 1.376(6) 11 ?
N3 C7 1.303(5) . ?
N4 C7 1.328(5) 11 ?
N4 C7 1.328(5) . ?
N4 C8 1.456(8) . ?
C8 C5 1.391(12) . ?
C8 C5 1.391(12) 11 ?
C8 C1AA 1.330(12) . ?
C8 C1AA 1.330(12) 11 ?
C10 C0A 1.369(14) 11 ?
C10 C0A 1.369(14) . ?
C10 C19 1.334(14) . ?
C10 C19 1.334(14) 11 ?
C10 C1 1.651(14) . ?
C0A C5 1.436(14) . ?
C1AA C1AA 2.02(3) 11 ?
C1AA C19 1.412(13) . ?
C1 O2 1.195(8) 11 ?
C1 O2 1.195(8) . ?
Cl1 Cu2 2.212(2) 9_655 ?

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
Cl3 Cu1 Cl3 180.0 . 13_556 ?
N3 Cu1 Cl3 90.83(9) 13_556 13_556 ?
N3 Cu1 Cl3 90.83(9) 6 13_556 ?
N3 Cu1 Cl3 89.17(9) 13_556 . ?
N3 Cu1 Cl3 90.83(9) 10_556 . ?
N3 Cu1 Cl3 89.17(9) 10_556 13_556 ?
N3 Cu1 Cl3 89.17(9) 6 . ?
N3 Cu1 Cl3 89.17(9) . 13_556 ?
N3 Cu1 Cl3 90.83(9) . . ?
N3 Cu1 N3 89.31(18) 13_556 6 ?
N3 Cu1 N3 90.69(18) 13_556 10_556 ?
N3 Cu1 N3 90.69(18) 6 . ?
N3 Cu1 N3 180.00(16) 10_556 6 ?
N3 Cu1 N3 89.31(18) 10_556 . ?
N3 Cu1 N3 179.999(1) 13_556 . ?
Cu4 Cu2 Cu2 0.0 . 9 ?
Cu4 Cu2 O2 83.8(2) . 10 ?
Cu4 Cu2 O2 83.8(2) . . ?
Cu4 Cu2 O2 83.8(2) . 12 ?
Cu4 Cu2 O2 83.8(2) . 3 ?
Cu4 Cu2 Cl1 180.0 . . ?
O2 Cu2 Cu2 83.8(2) . 9 ?
O2 Cu2 Cu2 83.8(2) 12 9 ?
O2 Cu2 Cu2 83.8(2) 10 9 ?
O2 Cu2 Cu2 83.8(2) 3 9 ?
O2 Cu2 O2 167.6(5) . 3 ?
O2 Cu2 O2 86.5(4) 3 10 ?
O2 Cu2 O2 92.2(4) 3 12 ?
O2 Cu2 O2 92.2(4) . 10 ?
O2 Cu2 O2 167.6(5) 12 10 ?
O2 Cu2 O2 86.5(4) . 12 ?
O2 Cu2 Cl1 96.2(2) 3 . ?
O2 Cu2 Cl1 96.2(2) 12 . ?
O2 Cu2 Cl1 96.2(2) 10 . ?
O2 Cu2 Cl1 96.2(2) . . ?
Cl1 Cu2 Cu2 180.0 . 9 ?
Cu1 Cl3 Cu1 84.14(5) 7_556 . ?
Cu2 Cu4 Cu2 180.0 . 9 ?
Cu2 Cu4 C1 90.0 9 9 ?
Cu2 Cu4 C1 90.0 . 9 ?
Cu2 Cu4 C1 90.0 9 . ?
Cu2 Cu4 C1 90.0 . . ?
Cu2 Cu4 O2 60.26(18) 9 2 ?
Cu2 Cu4 O2 119.74(18) 9 10 ?
Cu2 Cu4 O2 60.26(18) 9 9 ?
Cu2 Cu4 O2 60.26(18) . 3 ?
Cu2 Cu4 O2 119.74(18) 9 3 ?
Cu2 Cu4 O2 60.26(18) 9 4 ?
Cu2 Cu4 O2 119.74(18) . 11 ?
Cu2 Cu4 O2 60.26(18) 9 11 ?
Cu2 Cu4 O2 119.74(18) 9 . ?
Cu2 Cu4 O2 119.74(18) . 2 ?
Cu2 Cu4 O2 60.26(18) . . ?
Cu2 Cu4 O2 119.74(18) . 4 ?
Cu2 Cu4 O2 119.74(18) 9 12 ?
Cu2 Cu4 O2 119.74(18) . 9 ?
Cu2 Cu4 O2 60.26(18) . 10 ?
Cu2 Cu4 O2 60.26(18) . 12 ?
C1 Cu4 C1 179.999(1) . 9 ?
O2 Cu4 C1 87.0(2) 10 9 ?
O2 Cu4 C1 93.0(2) 12 9 ?
O2 Cu4 C1 150.26(18) 11 9 ?
O2 Cu4 C1 29.74(18) 9 9 ?
O2 Cu4 C1 93.0(2) 10 . ?
O2 Cu4 C1 87.0(2) 2 . ?
O2 Cu4 C1 29.74(18) 11 . ?
O2 Cu4 C1 87.0(2) 12 . ?
O2 Cu4 C1 29.74(18) 3 9 ?
O2 Cu4 C1 93.0(2) 2 9 ?
O2 Cu4 C1 29.74(18) . . ?
O2 Cu4 C1 150.26(18) 9 . ?
O2 Cu4 C1 150.26(18) . 9 ?
O2 Cu4 C1 150.26(18) 3 . ?
O2 Cu4 C1 93.0(2) 4 . ?
O2 Cu4 C1 87.0(2) 4 9 ?
O2 Cu4 O2 78.0(3) 9 2 ?
O2 Cu4 O2 106.5(4) 9 12 ?
O2 Cu4 O2 102.0(3) . 2 ?
O2 Cu4 O2 106.5(4) 11 10 ?
O2 Cu4 O2 78.0(3) 11 4 ?
O2 Cu4 O2 180.0(3) 12 4 ?
O2 Cu4 O2 59.5(4) . 11 ?
O2 Cu4 O2 102.0(3) 9 10 ?
O2 Cu4 O2 120.5(4) 4 2 ?
O2 Cu4 O2 59.5(4) 4 10 ?
O2 Cu4 O2 102.0(3) 3 4 ?
O2 Cu4 O2 120.5(4) 9 11 ?
O2 Cu4 O2 180.0(3) 10 2 ?
O2 Cu4 O2 120.5(4) . 3 ?
O2 Cu4 O2 59.5(4) 9 3 ?
O2 Cu4 O2 73.5(4) . 12 ?
O2 Cu4 O2 106.5(4) . 4 ?
O2 Cu4 O2 180.0(3) 11 3 ?
O2 Cu4 O2 73.5(4) 11 2 ?
O2 Cu4 O2 78.0(3) . 10 ?
O2 Cu4 O2 102.0(3) 11 12 ?
O2 Cu4 O2 73.5(4) 3 10 ?
O2 Cu4 O2 78.0(3) 3 12 ?
O2 Cu4 O2 73.5(4) 9 4 ?
O2 Cu4 O2 120.5(4) 12 10 ?
O2 Cu4 O2 59.5(4) 12 2 ?
O2 Cu4 O2 180.0 . 9 ?
O2 Cu4 O2 106.5(4) 3 2 ?
N3 N3 Cu1 122.52(9) 11 . ?
C7 N3 Cu1 130.7(3) . . ?
C7 N3 N3 106.7(2) . 11 ?
C7 N4 C7 106.4(5) 11 . ?
C7 N4 C8 126.8(2) 11 . ?
C7 N4 C8 126.8(2) . . ?
N3 C7 N4 110.0(4) . . ?
C5 C8 N4 118.6(6) 11 . ?
C5 C8 N4 118.6(6) . . ?
C5 C8 C5 110.0(12) . 11 ?
C1AA C8 N4 120.5(6) . . ?
C1AA C8 N4 120.5(6) 11 . ?
C1AA C8 C5 42.5(8) 11 11 ?
C1AA C8 C5 120.5(8) . 11 ?
C1AA C8 C5 120.5(8) 11 . ?
C1AA C8 C5 42.5(8) . . ?
C1AA C8 C1AA 98.9(14) 11 . ?
C0A C10 C0A 109.5(14) . 11 ?
C0A C10 C1 117.7(8) 11 . ?
C0A C10 C1 117.7(8) . . ?
C19 C10 C0A 40.3(9) . . ?
C19 C10 C0A 121.3(10) 11 . ?
C19 C10 C0A 121.3(10) . 11 ?
C19 C10 C0A 40.3(9) 11 11 ?
C19 C10 C19 103.4(16) 11 . ?
C19 C10 C1 121.0(7) 11 . ?
C19 C10 C1 121.0(7) . . ?
C10 C0A C5 118.6(13) . . ?
C8 C5 C0A 118.4(13) . . ?
C8 C1AA C1AA 40.6(7) . 11 ?
C8 C1AA C19 119.9(12) . . ?
C19 C1AA C1AA 91.5(9) . 11 ?
C10 C19 C1AA 120.4(14) . . ?
C10 C1 Cu4 174.3(6) . . ?
O2 C1 Cu4 69.8(7) . . ?
O2 C1 Cu4 69.8(7) 11 . ?
O2 C1 C10 110.2(7) . . ?
O2 C1 C10 110.2(7) 11 . ?
O2 C1 O2 139.6(13) . 11 ?
Cu2 O2 Cu4 35.91(12) . . ?
C1 O2 Cu2 116.3(8) . . ?
C1 O2 Cu4 80.4(7) . . ?
Cu2 Cl1 Cu2 180.0 9_655 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.048 -0.186 0.108 2377 603 ' '
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1052341'
_audit_update_record             
;
2015-03-05 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_audit_creation_date             2015-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C216 H152 Cl28 Cu32 N72 O72)'
_chemical_formula_sum            'C54 H38 Cl7 Cu8 N18 O18'
_chemical_formula_weight         1983.49
_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'
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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_H-M_alt        'C c c m'
_space_group_name_Hall           '-C 2 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x, -y, -z+1/2'
4 '-x, y, -z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z'
7 'x+1/2, -y+1/2, -z+1/2'
8 '-x+1/2, y+1/2, -z+1/2'
9 '-x, -y, -z'
10 'x, y, -z'
11 '-x, y, z-1/2'
12 'x, -y, z-1/2'
13 '-x+1/2, -y+1/2, -z'
14 'x+1/2, y+1/2, -z'
15 '-x+1/2, y+1/2, z-1/2'
16 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.8022(7)
_cell_length_b                   24.0290(12)
_cell_length_c                   21.3108(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8091.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    2.361
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3932
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10178
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3225
_reflns_number_total             3676
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3676
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0595P)²+31.6573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1152
_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. Others
 Fixed Sof: C2(0.5) C8(0.5) C9(0.5) H9(0.5) C3(0.5) H3(0.5) O6(0.5) C4(0.5)
 C5(0.5) H5(0.5) C13(0.5) H13(0.5) O0AA(0.5)
 Fixed U13: Cu1(0) Cu2(0) Cl4(0) O2(0) N5(0) Cl1(0) O1(0) O4(0)
 Fixed U23: Cu1(0) Cu2(0) Cl4(0) O2(0) N5(0) Cl1(0) O1(0) O4(0)
 Fixed Uiso: H17(0.039) H31(0.043) H10(0.036) H11(0.033) H15(0.068) H16(0.063)
 H1(0.06) H9(0.034) H3(0.036) H5(0.036) H13(0.037)
 Fixed X: H17(0.1661) H31(0.3453) H10(0.3082) H11(0.2463) H15(0.0965)
 H16(0.036) H1(0.5764) Cl1(0.25) H9(0.7057) H3(0.8414) H5(0.6916) H13(0.8276)
 Fixed Y: H17(0.0917) H31(0.1681) H10(0.057) H11(0.0218) H15(0.1424)
 H16(0.1089) H1(0.2828) Cl1(0.25) H9(0.2915) H3(0.3264) H5(0.3536) H13(0.3904)
 Fixed Z: Cu1(0.5) Cu2(0.5) Cl4(0.5) O2(0.5) H17(0.6225) H31(0.7167)
 H10(0.7761) H11(0.8663) H15(0.7385) H16(0.8298) H1(0.5915) N5(0.5) Cl1(0.5)
 O1(0.5) H9(0.3917) H3(0.3815) O4(0.5) H5(0.4339) H13(0.445) H2(0.5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.05001(4) 0.04399(3) 0.5000 0.01728(17) Uani 1 d . . 2 S T P
Cu2 Cu 0.25872(4) 0.14218(3) 0.5000 0.01809(18) Uani 1 d . . 2 S T P
Cu3 Cu 0.40677(3) 0.20975(2) 0.57925(2) 0.03072(17) Uani 1 d . . 1 . . .
Cl4 Cl 0.11491(7) 0.13375(5) 0.5000 0.0192(3) Uani 1 d . . 2 S T P
O2 O 0.3822(2) 0.16586(16) 0.5000 0.0207(8) Uani 1 d . . 2 DS T P
N7 N 0.26153(19) 0.13809(14) 0.59180(14) 0.0246(7) Uani 1 d . . 1 . . .
N9 N 0.3234(2) 0.16535(16) 0.62457(15) 0.0291(8) Uani 1 d . . 1 . . .
N10 N 0.2432(2) 0.12172(17) 0.69080(15) 0.0316(8) Uani 1 d . . 1 . . .
C17 C 0.2136(3) 0.1128(2) 0.63234(18) 0.0323(10) Uani 1 d . . 1 . . .
H17 H 0.1661 0.0917 0.6225 0.039 Uiso 1 calc . . 1 R . .
C31 C 0.3117(3) 0.1549(2) 0.68405(19) 0.0357(11) Uani 1 d . . 1 . . .
H31 H 0.3453 0.1681 0.7167 0.043 Uiso 1 calc . . 1 R . .
C7 C 0.2068(3) 0.10126(19) 0.74865(18) 0.0312(10) Uani 1 d . . 1 . . .
C10 C 0.2530(3) 0.06650(19) 0.78655(18) 0.0299(9) Uani 1 d . . 1 . . .
H10 H 0.3082 0.0570 0.7761 0.036 Uiso 1 calc . . 1 R . .
C11 C 0.2162(3) 0.04593(17) 0.84044(18) 0.0271(9) Uani 1 d . . 1 . . .
H11 H 0.2463 0.0218 0.8663 0.033 Uiso 1 calc . . 1 R . .
C12 C 0.1344(2) 0.06116(17) 0.85612(17) 0.0244(8) Uani 1 d . . 1 . . .
C15 C 0.1262(3) 0.1180(3) 0.7642(2) 0.0566(16) Uani 1 d . . 1 . . .
H15 H 0.0965 0.1424 0.7385 0.068 Uiso 1 calc . . 1 R . .
C16 C 0.0903(3) 0.0978(3) 0.8185(2) 0.0525(15) Uani 1 d . . 1 . . .
H16 H 0.0360 0.1089 0.8298 0.063 Uiso 1 calc . . 1 R . .
C6 C 0.0918(2) 0.03810(17) 0.91296(17) 0.0241(8) Uani 1 d . . 1 . . .
O3 O 0.11860(18) -0.00684(12) 0.93525(13) 0.0310(7) Uani 1 d . . 1 . . .
O5 O 0.02976(18) 0.06547(12) 0.93381(13) 0.0340(7) Uani 1 d . . 1 . . .
N3 N 0.4935(2) 0.24993(14) 0.53182(16) 0.0294(7) Uani 1 d . . 1 . . .
C1 C 0.5610(3) 0.27657(19) 0.5499(3) 0.0497(15) Uani 1 d . . 1 . . .
H1 H 0.5764 0.2828 0.5915 0.060 Uiso 1 calc . . 1 R . .
N5 N 0.6049(3) 0.2936(2) 0.5000 0.054(2) Uani 1 d . . 2 S T P
Cl2 Cl 0.42380(11) 0.26706(6) 0.66317(6) 0.0656(5) Uani 1 d . . 1 . . .
Cl1 Cl 0.2500 0.2500 0.5000 0.0656(9) Uani 1 d . . 4 S T P
O1 O 0.2922(3) 0.0418(2) 0.5000 0.0607(15) Uani 1 d . . 2 S T P
C2 C 0.6882(5) 0.3193(3) 0.4802(3) 0.0176(16) Uani 0.50 d . . 1 . . .
C8 C 0.8478(6) 0.3616(4) 0.4668(4) 0.0274(19) Uani 0.50 d . . 1 . . .
C9 C 0.7309(5) 0.3110(4) 0.4245(4) 0.0281(18) Uani 0.50 d . . 1 . . .
H9 H 0.7057 0.2915 0.3917 0.034 Uiso 0.50 calc . . 1 R . .
C3 C 0.8114(5) 0.3321(4) 0.4184(4) 0.0298(18) Uani 0.50 d . . 1 . . .
H3 H 0.8414 0.3264 0.3815 0.036 Uiso 0.50 calc . . 1 R . .
O4 O 0.9751(3) 0.4012(2) 0.5000 0.0483(13) Uani 1 d . . 2 S T P
O6 O 0.9797(4) 0.3678(3) 0.4110(4) 0.0381(16) Uani 0.50 d . . 1 . . .
C4 C 0.9412(5) 0.3786(4) 0.4618(4) 0.033(2) Uani 0.50 d . . 1 . . .
C5 C 0.7220(5) 0.3484(4) 0.4708(4) 0.0303(19) Uani 0.50 d . . 1 . . .
H5 H 0.6916 0.3536 0.4339 0.036 Uiso 0.50 calc . . 1 R . .
C13 C 0.8032(6) 0.3702(4) 0.4776(4) 0.030(2) Uani 0.50 d . . 1 . . .
H13 H 0.8276 0.3904 0.4450 0.037 Uiso 0.50 calc . . 1 R . .
O0AA O 0.9864(5) 0.3515(3) 0.3752(4) 0.0493(19) Uani 0.50 d . . 1 . . .
H2 H 0.415(5) 0.138(2) 0.5000 0.08(3) Uiso 1 d . . 2 DS T P


_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 2.6394(12) 9_556 ?
Cu1 Cl4 2.3884(13) . ?
Cu1 O3 1.969(3) 3_556 ?
Cu1 O3 1.969(3) 12 ?
Cu1 O5 1.961(3) 4_556 ?
Cu1 O5 1.961(3) 11 ?
Cu2 Cl4 2.2815(13) . ?
Cu2 O2 2.033(3) . ?
Cu2 N7 1.959(3) . ?
Cu2 N7 1.959(3) 10_556 ?
Cu2 Cl1 2.5944(7) . ?
Cu2 O1 2.470(5) . ?
Cu3 O2 2.029(2) . ?
Cu3 N9 1.951(3) . ?
Cu3 N3 1.957(3) . ?
Cu3 Cl2 2.2732(13) . ?
O2 Cu3 2.028(2) 10_556 ?
N7 N9 1.368(4) . ?
N7 C17 1.300(5) . ?
N9 C31 1.305(5) . ?
N10 C17 1.348(5) . ?
N10 C31 1.352(5) . ?
N10 C7 1.447(5) . ?
C7 C10 1.373(6) . ?
C7 C15 1.375(6) . ?
C10 C11 1.379(6) . ?
C11 C12 1.384(6) . ?
C12 C16 1.381(6) . ?
C12 C6 1.493(5) . ?
C15 C16 1.377(6) . ?
C6 O3 1.253(5) . ?
C6 O5 1.261(5) . ?
O3 Cu1 1.969(3) 3_556 ?
O5 Cu1 1.961(3) 11_556 ?
N3 N3 1.356(7) 10_556 ?
N3 C1 1.303(5) . ?
C1 N5 1.334(6) . ?
N5 C1 1.334(6) 10_556 ?
N5 C2 1.515(9) . ?
N5 C2 1.515(9) 10_556 ?
Cl1 Cu2 2.5944(7) 13_556 ?
C2 C9 1.380(10) . ?
C2 C5 1.366(10) 10_556 ?
C8 C3 1.377(12) . ?
C8 C4 1.534(12) . ?
C8 C13 1.395(11) 10_556 ?
C9 C3 1.376(11) . ?
O4 C4 1.116(9) . ?
O4 C4 1.116(9) 10_556 ?
O6 C4 1.269(12) . ?
C5 C2 1.366(10) 10_556 ?
C5 C13 1.393(13) . ?
C13 C8 1.395(11) 10_556 ?
C13 C5 1.769(13) 10_556 ?
O0AA Cu3 2.441(8) 13_656 ?

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
Cl4 Cu1 Cu1 168.64(5) . 9_556 ?
O3 Cu1 Cu1 88.08(8) 3_556 9_556 ?
O3 Cu1 Cu1 88.08(8) 12 9_556 ?
O3 Cu1 Cl4 99.97(8) 12 . ?
O3 Cu1 Cl4 99.97(8) 3_556 . ?
O3 Cu1 O3 89.00(18) 3_556 12 ?
O5 Cu1 Cu1 79.98(8) 11 9_556 ?
O5 Cu1 Cu1 79.98(8) 4_556 9_556 ?
O5 Cu1 Cl4 92.19(9) 11 . ?
O5 Cu1 Cl4 92.19(9) 4_556 . ?
O5 Cu1 O3 167.82(12) 11 3_556 ?
O5 Cu1 O3 167.82(12) 4_556 12 ?
O5 Cu1 O3 88.23(13) 11 12 ?
O5 Cu1 O3 88.23(13) 4_556 3_556 ?
O5 Cu1 O5 92.00(19) 11 4_556 ?
Cl4 Cu2 Cl1 92.05(4) . . ?
Cl4 Cu2 O1 97.27(13) . . ?
O2 Cu2 Cl4 168.84(12) . . ?
O2 Cu2 Cl1 76.79(11) . . ?
O2 Cu2 O1 93.89(17) . . ?
N7 Cu2 Cl4 91.04(9) 10_556 . ?
N7 Cu2 Cl4 91.04(9) . . ?
N7 Cu2 O2 89.56(9) 10_556 . ?
N7 Cu2 O2 89.56(9) . . ?
N7 Cu2 N7 173.7(2) 10_556 . ?
N7 Cu2 Cl1 92.95(10) . . ?
N7 Cu2 Cl1 92.95(10) 10_556 . ?
N7 Cu2 O1 86.91(10) 10_556 . ?
N7 Cu2 O1 86.91(10) . . ?
O1 Cu2 Cl1 170.68(12) . . ?
O2 Cu3 Cl2 173.03(12) . . ?
N9 Cu3 O2 89.93(13) . . ?
N9 Cu3 N3 176.41(16) . . ?
N9 Cu3 Cl2 91.25(11) . . ?
N3 Cu3 O2 87.72(13) . . ?
N3 Cu3 Cl2 91.41(11) . . ?
Cu2 Cl4 Cu1 120.52(6) . . ?
Cu3 O2 Cu2 109.21(12) 10_556 . ?
Cu3 O2 Cu2 109.21(12) . . ?
Cu3 O2 Cu3 112.73(17) 10_556 . ?
N9 N7 Cu2 120.1(2) . . ?
C17 N7 Cu2 132.4(3) . . ?
C17 N7 N9 107.5(3) . . ?
N7 N9 Cu3 119.4(2) . . ?
C31 N9 Cu3 133.0(3) . . ?
C31 N9 N7 107.6(3) . . ?
C17 N10 C31 105.9(3) . . ?
C17 N10 C7 126.6(3) . . ?
C31 N10 C7 127.5(3) . . ?
N7 C17 N10 109.7(3) . . ?
N9 C31 N10 109.3(3) . . ?
C10 C7 N10 119.8(4) . . ?
C10 C7 C15 121.9(4) . . ?
C15 C7 N10 118.3(4) . . ?
C7 C10 C11 118.9(4) . . ?
C10 C11 C12 120.0(4) . . ?
C11 C12 C6 121.3(3) . . ?
C16 C12 C11 120.0(4) . . ?
C16 C12 C6 118.7(4) . . ?
C7 C15 C16 118.7(4) . . ?
C15 C16 C12 120.3(4) . . ?
O3 C6 C12 118.3(3) . . ?
O3 C6 O5 125.3(3) . . ?
O5 C6 C12 116.3(3) . . ?
C6 O3 Cu1 118.0(2) . 3_556 ?
C6 O5 Cu1 128.0(3) . 11_556 ?
N3 N3 Cu3 121.09(10) 10_556 . ?
C1 N3 Cu3 131.5(4) . . ?
C1 N3 N3 107.2(3) . 10_556 ?
N3 C1 N5 109.9(5) . . ?
C1 N5 C1 105.8(5) 10_556 . ?
C1 N5 C2 110.7(3) 10_556 . ?
C1 N5 C2 110.7(3) . 10_556 ?
C1 N5 C2 143.1(4) . . ?
C1 N5 C2 143.1(4) 10_556 10_556 ?
C2 N5 C2 32.4(5) 10_556 . ?
Cu2 Cl1 Cu2 180.0 . 13_556 ?
C9 C2 N5 127.3(6) . . ?
C5 C2 N5 109.6(5) 10_556 . ?
C5 C2 C9 122.7(7) 10_556 . ?
C3 C8 C4 119.1(8) . . ?
C3 C8 C13 120.1(7) . 10_556 ?
C13 C8 C4 120.4(8) 10_556 . ?
C3 C9 C2 118.6(7) . . ?
C9 C3 C8 120.4(8) . . ?
C4 O4 C4 93.7(9) . 10_556 ?
O4 C4 C8 122.7(8) . . ?
O4 C4 O6 119.4(8) . . ?
O6 C4 C8 117.8(8) . . ?
C2 C5 C13 118.3(7) 10_556 . ?
C8 C13 C5 78.2(6) 10_556 10_556 ?
C5 C13 C8 119.9(8) . 10_556 ?
C5 C13 C5 44.4(7) . 10_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.250 238 45 ' '
2 0.000 0.000 0.250 22 2 ' '
3 0.000 0.500 0.750 238 45 ' '
4 0.000 0.000 0.750 22 2 ' '
5 0.250 0.250 0.212 41 13 ' '
6 0.250 0.750 0.288 42 13 ' '
7 0.250 0.750 0.712 41 13 ' '
8 0.250 0.250 0.788 42 13 ' '
9 0.500 1.000 0.250 238 45 ' '
10 0.500 0.000 0.750 238 45 ' '
11 0.500 0.500 0.250 22 2 ' '
12 0.500 0.500 0.750 22 2 ' '
13 0.750 0.750 0.212 41 13 ' '
14 0.750 0.250 0.288 42 13 ' '
15 0.750 0.250 0.712 41 13 ' '
16 0.750 0.750 0.788 42 13 ' '
