# 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_n131016b
_database_code_depnum_ccdc_archive 'CCDC 1015454'
_audit_update_record             
;
2015-01-26 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H33 Cu7 N10 O26.5 S2'
_chemical_formula_weight         1418.52

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'
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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7233(11)
_cell_length_b                   12.3827(17)
_cell_length_c                   12.4646(17)
_cell_angle_alpha                68.448(2)
_cell_angle_beta                 78.217(3)
_cell_angle_gamma                81.382(3)
_cell_volume                     1081.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2507
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      28.31

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_F_000             710
_exptl_transmission_factor_min   0.6201
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.579
_shelx_estimated_absorpt_T_min   0.565
_shelx_estimated_absorpt_T_max   0.598
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6069
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.780
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             3769
_reflns_number_gt                3197
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0202P)²+7.5224P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3769
_refine_ls_number_parameters     348
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 1.0000 0.0099(2) Uani 1 2 d S . P B .
Cu2 Cu 0.47337(9) 0.27447(5) 1.22538(5) 0.01424(17) Uani 1 1 d . . . . .
Cu3 Cu 0.64588(9) 0.26606(5) 0.98153(5) 0.01228(17) Uani 1 1 d . . . . .
Cu4 Cu 0.67508(9) 0.49560(5) 0.74824(5) 0.01356(17) Uani 1 1 d . . . . .
S1 S 1.08596(18) 0.32261(12) 0.85428(12) 0.0155(3) Uani 1 1 d . . . . .
O1 O 1.2246(6) 0.3904(3) 0.4051(3) 0.0236(10) Uani 1 1 d . . . . .
O2 O 1.3297(5) 0.2175(3) 0.3846(3) 0.0196(9) Uani 1 1 d . . . . .
O3 O 1.3691(5) -0.1296(3) 0.7317(3) 0.0184(9) Uani 1 1 d . . . . .
O4 O 1.2492(5) -0.1218(3) 0.9107(3) 0.0186(9) Uani 1 1 d . . . . .
O5 O 0.9038(5) 0.3705(3) 0.8520(3) 0.0194(9) Uani 1 1 d . . . . .
O6 O 1.2116(6) 0.4100(4) 0.8031(4) 0.0288(10) Uani 1 1 d . . . . .
O7 O 1.1116(6) 0.2450(4) 0.9719(4) 0.0271(10) Uani 1 1 d . . . . .
O8 O 0.3072(5) 0.4059(3) 1.1680(3) 0.0121(8) Uani 1 1 d D . . . .
H8' H 0.1990 0.3924 1.1790 0.018 Uiso 1 1 d DR U . B .
O9 O 0.6375(5) 0.3553(3) 1.0826(3) 0.0126(8) Uani 1 1 d D . . . .
H9 H 0.7391 0.3529 1.1001 0.019 Uiso 1 1 d DR U . B .
O10 O 0.4865(5) 0.5894(3) 1.1068(3) 0.0119(8) Uani 1 1 d D . . . .
H10' H 0.5903 0.5962 1.1153 0.018 Uiso 1 1 d DR U . B .
O12W O 0.6159(6) 0.3831(4) 1.3066(4) 0.0313(11) Uani 1 1 d . . . A 1
H12A H 0.7193 0.3936 1.2667 0.047 Uiso 1 1 d R U . A 1
H12B H 0.6284 0.3469 1.3775 0.047 Uiso 1 1 d R U . A 1
O11W O 0.3727(5) 0.1918(3) 1.1061(3) 0.0224(9) Uani 1 1 d . . . B 1
H11A H 0.2779 0.2253 1.0799 0.034 Uiso 1 1 d R U . B 1
H11B H 0.3721 0.1180 1.1332 0.034 Uiso 1 1 d R U . B 1
N1 N 0.6608(7) 0.0293(3) 0.7963(5) 0.0157(7) Uani 0.541(4) 1 d G U P B 1
C2 C 0.6478(8) 0.0799(5) 0.8807(4) 0.0154(7) Uani 0.541(4) 1 d G U P B 1
H2 H 0.6353 0.0336 0.9594 0.018 Uiso 0.541(4) 1 calc R U P B 1
N3 N 0.6536(8) 0.1996(5) 0.8476(4) 0.0151(6) Uani 0.541(4) 1 d G U P B 1
C4 C 0.6724(5) 0.2687(3) 0.7299(4) 0.0151(6) Uani 0.541(4) 1 d DG U P B 1
C5 C 0.6854(4) 0.2182(4) 0.6455(3) 0.0161(6) Uani 0.541(4) 1 d DG U P B 1
C6 C 0.6796(5) 0.0985(4) 0.6786(4) 0.0165(6) Uani 0.541(4) 1 d DG U P B 1
N7 N 0.7025(7) 0.3053(6) 0.5387(6) 0.0161(6) Uani 0.541(4) 1 d D U P B 1
C8 C 0.6991(8) 0.4001(6) 0.5639(6) 0.0159(6) Uani 0.541(4) 1 d D U P B 1
H8 H 0.7084 0.4735 0.5065 0.019 Uiso 0.541(4) 1 calc R U P B 1
N9 N 0.6809(7) 0.3831(5) 0.6791(6) 0.0149(6) Uani 0.541(4) 1 d D U P B 1
N6 N 0.6911(8) 0.0418(7) 0.6030(7) 0.0204(9) Uani 0.541(4) 1 d D U P B 1
H6A H 0.7029 0.0800 0.5291 0.024 Uiso 0.541(4) 1 calc R U P B 1
H6B H 0.6867 -0.0326 0.6288 0.024 Uiso 0.541(4) 1 calc R U P B 1
N1' N 0.6609(7) 0.3055(6) 0.5194(4) 0.0157(7) Uani 0.459(4) 1 d G U P B 2
C2' C 0.6566(9) 0.3915(4) 0.5670(5) 0.0154(7) Uani 0.459(4) 1 d G U P B 2
H2' H 0.6522 0.4696 0.5193 0.018 Uiso 0.459(4) 1 calc R U P B 2
N3' N 0.6589(9) 0.3608(4) 0.6858(6) 0.0151(6) Uani 0.459(4) 1 d G U P B 2
C4' C 0.6655(6) 0.2441(5) 0.7569(4) 0.0151(6) Uani 0.459(4) 1 d DG U P B 2
C5' C 0.6698(5) 0.1581(4) 0.7094(4) 0.0161(6) Uani 0.459(4) 1 d DG U P B 2
C6' C 0.6675(6) 0.1888(5) 0.5906(5) 0.0165(6) Uani 0.459(4) 1 d DG U P B 2
N7' N 0.6758(8) 0.0529(6) 0.7985(7) 0.0161(6) Uani 0.459(4) 1 d D U P B 2
C8' C 0.6749(9) 0.0808(7) 0.8910(6) 0.0159(6) Uani 0.459(4) 1 d D U P B 2
H8'1 H 0.6783 0.0252 0.9651 0.019 Uiso 0.459(4) 1 calc R U P B 2
N9' N 0.6686(8) 0.1964(7) 0.8703(6) 0.0149(6) Uani 0.459(4) 1 d D U P B 2
N6' N 0.6713(9) 0.1118(8) 0.5373(9) 0.0204(9) Uani 0.459(4) 1 d D U P B 2
H6'1 H 0.6754 0.0384 0.5770 0.024 Uiso 0.459(4) 1 calc R U P B 2
H6'2 H 0.6696 0.1358 0.4634 0.024 Uiso 0.459(4) 1 calc R U P B 2
C11 C 1.2123(7) 0.2219(5) 0.5737(5) 0.0154(11) Uani 1 1 d . . . . .
C12 C 1.2489(7) 0.1015(4) 0.6244(5) 0.0147(11) Uani 1 1 d . . . . .
H12 H 1.2894 0.0570 0.5768 0.018 Uiso 1 1 calc R U . . .
C13 C 1.2253(7) 0.0476(4) 0.7453(5) 0.0153(11) Uani 1 1 d . . . . .
C14 C 1.1645(7) 0.1149(4) 0.8171(5) 0.0139(11) Uani 1 1 d . . . . .
H14 H 1.1450 0.0796 0.8981 0.017 Uiso 1 1 calc R U . . .
C15 C 1.1340(7) 0.2340(4) 0.7662(5) 0.0122(11) Uani 1 1 d . . . . .
C16 C 1.1538(7) 0.2876(4) 0.6451(5) 0.0159(12) Uani 1 1 d . . . . .
H16 H 1.1278 0.3676 0.6122 0.019 Uiso 1 1 calc R U . . .
C17 C 1.2567(8) 0.2811(5) 0.4432(5) 0.0183(12) Uani 1 1 d . . . . .
C18 C 1.2840(7) -0.0796(4) 0.8009(5) 0.0148(11) Uani 1 1 d . . . . .
O13 O 0.973(3) 0.396(4) 0.101(4) 0.028(8) Uani 0.28(5) 1 d . U P C 1
O13' O 0.9667(10) 0.332(2) 0.1532(16) 0.039(4) Uani 0.72(5) 1 d . . P C 2
O14 O 0.950(3) 0.178(2) 0.3788(16) 0.053(6) Uani 0.25 1 d . U 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 O9 1.979(3) 2_667 ?
Cu1 O9 1.979(3) . ?
Cu1 O10 2.000(3) . ?
Cu1 O10 2.000(3) 2_667 ?
Cu1 O8 2.327(4) . ?
Cu1 O8 2.327(4) 2_667 ?
Cu1 Cu3 3.0199(7) 2_667 ?
Cu1 Cu3 3.0199(7) . ?
Cu2 O8 1.924(3) . ?
Cu2 O3 1.973(4) 2_757 ?
Cu2 O9 1.982(4) . ?
Cu2 O2 1.994(4) 1_456 ?
Cu2 O11W 2.385(4) . ?
Cu2 O12W 2.438(4) . ?
Cu2 Cu4 3.0141(9) 2_667 ?
Cu3 N9' 1.852(7) . ?
Cu3 O9 1.945(3) . ?
Cu3 O4 1.976(4) 2_757 ?
Cu3 O10 1.981(3) 2_667 ?
Cu3 N3 2.103(4) . ?
Cu3 O11W 2.430(4) . ?
Cu3 O5 2.484(4) . ?
Cu4 N9 1.880(6) . ?
Cu4 O8 1.908(3) 2_667 ?
Cu4 O1 1.996(4) 2_766 ?
Cu4 O10 2.001(4) 2_667 ?
Cu4 N3' 2.113(4) . ?
Cu4 O5 2.415(4) . ?
Cu4 Cu2 3.0141(10) 2_667 ?
S1 O6 1.440(4) . ?
S1 O5 1.444(4) . ?
S1 O7 1.462(4) . ?
S1 C15 1.773(5) . ?
O1 C17 1.263(7) . ?
O1 Cu4 1.996(4) 2_766 ?
O2 C17 1.262(7) . ?
O2 Cu2 1.994(4) 1_654 ?
O3 C18 1.264(6) . ?
O3 Cu2 1.973(4) 2_757 ?
O4 C18 1.258(6) . ?
O4 Cu3 1.976(4) 2_757 ?
O8 Cu4 1.908(3) 2_667 ?
O8 H8' 0.8500 . ?
O9 H9 0.8500 . ?
O10 Cu3 1.981(3) 2_667 ?
O10 Cu4 2.002(4) 2_667 ?
O10 H10' 0.8500 . ?
O12W H12A 0.8500 . ?
O12W H12B 0.8500 . ?
O11W H11A 0.8499 . ?
O11W H11B 0.8500 . ?
N1 C2 1.3900 . ?
N1 C6 1.3900 . ?
C2 N3 1.3900 . ?
C2 H2 0.9300 . ?
N3 C4 1.3900 . ?
C4 N9 1.328(6) . ?
C4 C5 1.3900 . ?
C5 N7 1.367(7) . ?
C5 C6 1.3900 . ?
C6 N6 1.350(7) . ?
N7 C8 1.317(7) . ?
C8 N9 1.353(7) . ?
C8 H8 0.9300 . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N1' C2' 1.3900 . ?
N1' C6' 1.3900 . ?
C2' N3' 1.3900 . ?
C2' H2' 0.9300 . ?
N3' C4' 1.3900 . ?
C4' N9' 1.321(7) . ?
C4' C5' 1.3900 . ?
C5' N7' 1.369(8) . ?
C5' C6' 1.3900 . ?
C6' N6' 1.343(8) . ?
N7' C8' 1.319(8) . ?
C8' N9' 1.353(8) . ?
C8' H8'1 0.9300 . ?
N6' H6'1 0.8600 . ?
N6' H6'2 0.8600 . ?
C11 C16 1.384(7) . ?
C11 C12 1.400(7) . ?
C11 C17 1.507(8) . ?
C12 C13 1.391(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.406(7) . ?
C13 C18 1.510(7) . ?
C14 C15 1.379(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(7) . ?
C16 H16 0.9300 . ?

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
O9 Cu1 O9 180.0 2_667 . ?
O9 Cu1 O10 79.66(14) 2_667 . ?
O9 Cu1 O10 100.34(14) . . ?
O9 Cu1 O10 100.34(14) 2_667 2_667 ?
O9 Cu1 O10 79.66(14) . 2_667 ?
O10 Cu1 O10 180.0(2) . 2_667 ?
O9 Cu1 O8 105.08(13) 2_667 . ?
O9 Cu1 O8 74.92(13) . . ?
O10 Cu1 O8 74.33(13) . . ?
O10 Cu1 O8 105.67(13) 2_667 . ?
O9 Cu1 O8 74.92(13) 2_667 2_667 ?
O9 Cu1 O8 105.08(13) . 2_667 ?
O10 Cu1 O8 105.67(13) . 2_667 ?
O10 Cu1 O8 74.33(13) 2_667 2_667 ?
O8 Cu1 O8 180.0(2) . 2_667 ?
O9 Cu1 Cu3 39.26(10) 2_667 2_667 ?
O9 Cu1 Cu3 140.74(10) . 2_667 ?
O10 Cu1 Cu3 40.42(10) . 2_667 ?
O10 Cu1 Cu3 139.58(10) 2_667 2_667 ?
O8 Cu1 Cu3 90.70(8) . 2_667 ?
O8 Cu1 Cu3 89.30(8) 2_667 2_667 ?
O9 Cu1 Cu3 140.74(10) 2_667 . ?
O9 Cu1 Cu3 39.26(10) . . ?
O10 Cu1 Cu3 139.58(10) . . ?
O10 Cu1 Cu3 40.42(10) 2_667 . ?
O8 Cu1 Cu3 89.30(8) . . ?
O8 Cu1 Cu3 90.70(8) 2_667 . ?
Cu3 Cu1 Cu3 180.0 2_667 . ?
O8 Cu2 O3 171.03(16) . 2_757 ?
O8 Cu2 O9 84.79(15) . . ?
O3 Cu2 O9 94.37(15) 2_757 . ?
O8 Cu2 O2 93.95(16) . 1_456 ?
O3 Cu2 O2 88.96(15) 2_757 1_456 ?
O9 Cu2 O2 166.27(15) . 1_456 ?
O8 Cu2 O11W 86.45(14) . . ?
O3 Cu2 O11W 84.59(15) 2_757 . ?
O9 Cu2 O11W 85.83(14) . . ?
O2 Cu2 O11W 107.77(15) 1_456 . ?
O8 Cu2 O12W 91.36(15) . . ?
O3 Cu2 O12W 97.35(16) 2_757 . ?
O9 Cu2 O12W 81.47(15) . . ?
O2 Cu2 O12W 84.90(15) 1_456 . ?
O11W Cu2 O12W 167.26(14) . . ?
O8 Cu2 Cu4 37.94(10) . 2_667 ?
O3 Cu2 Cu4 151.02(12) 2_757 2_667 ?
O9 Cu2 Cu4 90.55(10) . 2_667 ?
O2 Cu2 Cu4 80.28(11) 1_456 2_667 ?
O11W Cu2 Cu4 124.29(10) . 2_667 ?
O12W Cu2 Cu4 55.17(11) . 2_667 ?
N9' Cu3 O9 172.7(3) . . ?
N9' Cu3 O4 90.4(3) . 2_757 ?
O9 Cu3 O4 94.09(15) . 2_757 ?
N9' Cu3 O10 95.2(3) . 2_667 ?
O9 Cu3 O10 80.97(14) . 2_667 ?
O4 Cu3 O10 171.64(15) 2_757 2_667 ?
O9 Cu3 N3 169.46(19) . . ?
O4 Cu3 N3 95.7(2) 2_757 . ?
O10 Cu3 N3 89.78(19) 2_667 . ?
O9 Cu3 O11W 85.41(14) . . ?
O4 Cu3 O11W 81.88(15) 2_757 . ?
O10 Cu3 O11W 90.96(14) 2_667 . ?
N3 Cu3 O11W 99.89(18) . . ?
N9' Cu3 O5 84.0(2) . . ?
O9 Cu3 O5 89.28(13) . . ?
O4 Cu3 O5 104.93(15) 2_757 . ?
O10 Cu3 O5 81.87(14) 2_667 . ?
N3 Cu3 O5 84.37(18) . . ?
O11W Cu3 O5 171.68(13) . . ?
N9' Cu3 Cu1 135.9(3) . . ?
O9 Cu3 Cu1 40.10(10) . . ?
O4 Cu3 Cu1 133.66(11) 2_757 . ?
O10 Cu3 Cu1 40.89(10) 2_667 . ?
N3 Cu3 Cu1 130.57(16) . . ?
O11W Cu3 Cu1 86.65(9) . . ?
O5 Cu3 Cu1 85.16(8) . . ?
N9 Cu4 O8 171.6(2) . 2_667 ?
N9 Cu4 O1 90.9(2) . 2_766 ?
O8 Cu4 O1 93.00(16) 2_667 2_766 ?
N9 Cu4 O10 93.8(2) . 2_667 ?
O8 Cu4 O10 84.40(14) 2_667 2_667 ?
O1 Cu4 O10 164.13(16) 2_766 2_667 ?
O8 Cu4 N3' 169.2(2) 2_667 . ?
O1 Cu4 N3' 96.7(2) 2_766 . ?
O10 Cu4 N3' 87.5(2) 2_667 . ?
N9 Cu4 O5 86.5(2) . . ?
O8 Cu4 O5 85.12(14) 2_667 . ?
O1 Cu4 O5 112.19(16) 2_766 . ?
O10 Cu4 O5 83.24(14) 2_667 . ?
N3' Cu4 O5 86.8(2) . . ?
N9 Cu4 Cu2 150.03(19) . 2_667 ?
O8 Cu4 Cu2 38.32(11) 2_667 2_667 ?
O1 Cu4 Cu2 77.90(11) 2_766 2_667 ?
O10 Cu4 Cu2 90.64(10) 2_667 2_667 ?
N3' Cu4 Cu2 149.25(18) . 2_667 ?
O5 Cu4 Cu2 123.42(9) . 2_667 ?
O6 S1 O5 113.2(2) . . ?
O6 S1 O7 112.9(3) . . ?
O5 S1 O7 111.2(2) . . ?
O6 S1 C15 105.2(3) . . ?
O5 S1 C15 108.0(2) . . ?
O7 S1 C15 105.8(2) . . ?
C17 O1 Cu4 128.1(4) . 2_766 ?
C17 O2 Cu2 124.9(4) . 1_654 ?
C18 O3 Cu2 126.0(3) . 2_757 ?
C18 O4 Cu3 128.8(3) . 2_757 ?
S1 O5 Cu4 150.7(3) . . ?
S1 O5 Cu3 123.9(2) . . ?
Cu4 O5 Cu3 82.49(12) . . ?
Cu4 O8 Cu2 103.75(16) 2_667 . ?
Cu4 O8 Cu1 96.44(14) 2_667 . ?
Cu2 O8 Cu1 95.06(15) . . ?
Cu4 O8 H8' 108.3 2_667 . ?
Cu2 O8 H8' 117.0 . . ?
Cu1 O8 H8' 131.9 . . ?
Cu3 O9 Cu1 100.63(16) . . ?
Cu3 O9 Cu2 103.91(16) . . ?
Cu1 O9 Cu2 105.23(16) . . ?
Cu3 O9 H9 111.1 . . ?
Cu1 O9 H9 124.6 . . ?
Cu2 O9 H9 109.4 . . ?
Cu3 O10 Cu1 98.70(15) 2_667 . ?
Cu3 O10 Cu4 108.44(17) 2_667 2_667 ?
Cu1 O10 Cu4 104.80(16) . 2_667 ?
Cu3 O10 H10' 116.5 2_667 . ?
Cu1 O10 H10' 110.0 . . ?
Cu4 O10 H10' 116.4 2_667 . ?
Cu2 O12W H12A 106.5 . . ?
Cu2 O12W H12B 113.7 . . ?
H12A O12W H12B 107.2 . . ?
Cu2 O11W Cu3 79.90(12) . . ?
Cu2 O11W H11A 115.3 . . ?
Cu3 O11W H11A 115.3 . . ?
Cu2 O11W H11B 115.3 . . ?
Cu3 O11W H11B 115.3 . . ?
H11A O11W H11B 112.3 . . ?
C2 N1 C6 120.0 . . ?
N1 C2 N3 120.0 . . ?
N1 C2 H2 120.0 . . ?
N3 C2 H2 120.0 . . ?
C4 N3 C2 120.0 . . ?
C4 N3 Cu3 123.0(3) . . ?
C2 N3 Cu3 116.9(3) . . ?
N9 C4 C5 109.9(4) . . ?
N9 C4 N3 130.1(4) . . ?
C5 C4 N3 120.0 . . ?
N7 C5 C4 107.7(4) . . ?
N7 C5 C6 132.3(4) . . ?
C4 C5 C6 120.0 . . ?
N6 C6 C5 124.2(5) . . ?
N6 C6 N1 115.8(5) . . ?
C5 C6 N1 120.0 . . ?
C8 N7 C5 103.8(5) . . ?
N7 C8 N9 115.3(5) . . ?
N7 C8 H8 122.3 . . ?
N9 C8 H8 122.3 . . ?
C4 N9 C8 103.4(5) . . ?
C4 N9 Cu4 129.0(5) . . ?
C8 N9 Cu4 127.6(5) . . ?
C6 N6 H6A 120.0 . . ?
C6 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C2' N1' C6' 120.0 . . ?
N1' C2' N3' 120.0 . . ?
N1' C2' H2' 120.0 . . ?
N3' C2' H2' 120.0 . . ?
C4' N3' C2' 120.0 . . ?
C4' N3' Cu4 122.2(3) . . ?
C2' N3' Cu4 117.5(3) . . ?
N9' C4' C5' 110.2(4) . . ?
N9' C4' N3' 129.8(4) . . ?
C5' C4' N3' 120.0 . . ?
N7' C5' C4' 107.4(4) . . ?
N7' C5' C6' 132.6(4) . . ?
C4' C5' C6' 120.0 . . ?
N6' C6' C5' 124.1(6) . . ?
N6' C6' N1' 115.9(6) . . ?
C5' C6' N1' 120.0 . . ?
C8' N7' C5' 103.8(6) . . ?
N7' C8' N9' 115.1(6) . . ?
N7' C8' H8'1 122.4 . . ?
N9' C8' H8'1 122.4 . . ?
C4' N9' C8' 103.5(5) . . ?
C4' N9' Cu3 129.8(6) . . ?
C8' N9' Cu3 126.3(6) . . ?
C6' N6' H6'1 120.0 . . ?
C6' N6' H6'2 120.0 . . ?
H6'1 N6' H6'2 120.0 . . ?
C16 C11 C12 119.3(5) . . ?
C16 C11 C17 120.2(5) . . ?
C12 C11 C17 120.1(5) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 C18 121.0(5) . . ?
C14 C13 C18 118.9(5) . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 121.1(5) . . ?
C14 C15 S1 120.0(4) . . ?
C16 C15 S1 118.8(4) . . ?
C11 C16 C15 120.0(5) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
O1 C17 O2 127.0(5) . . ?
O1 C17 C11 116.0(5) . . ?
O2 C17 C11 116.9(5) . . ?
O4 C18 O3 127.8(5) . . ?
O4 C18 C13 116.3(5) . . ?
O3 C18 C13 115.8(5) . . ?

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
O6 S1 O5 Cu4 49.5(5) . . . . ?
O7 S1 O5 Cu4 177.7(4) . . . . ?
C15 S1 O5 Cu4 -66.7(5) . . . . ?
O6 S1 O5 Cu3 -159.8(2) . . . . ?
O7 S1 O5 Cu3 -31.6(3) . . . . ?
C15 S1 O5 Cu3 84.0(3) . . . . ?
C6 N1 C2 N3 0.0 . . . . ?
N1 C2 N3 C4 0.0 . . . . ?
N1 C2 N3 Cu3 -177.0(3) . . . . ?
C2 N3 C4 N9 180.0 . . . . ?
Cu3 N3 C4 N9 -3.2(3) . . . . ?
C2 N3 C4 C5 0.0 . . . . ?
Cu3 N3 C4 C5 176.8(3) . . . . ?
N9 C4 C5 N7 -0.01(4) . . . . ?
N3 C4 C5 N7 180.0 . . . . ?
N9 C4 C5 C6 180.0 . . . . ?
N3 C4 C5 C6 0.0 . . . . ?
N7 C5 C6 N6 0.01(5) . . . . ?
C4 C5 C6 N6 180.0 . . . . ?
N7 C5 C6 N1 -180.0 . . . . ?
C4 C5 C6 N1 0.0 . . . . ?
C2 N1 C6 N6 180.0 . . . . ?
C2 N1 C6 C5 0.0 . . . . ?
C4 C5 N7 C8 0.01(5) . . . . ?
C6 C5 N7 C8 180.00(3) . . . . ?
C5 N7 C8 N9 -0.01(7) . . . . ?
C5 C4 N9 C8 0.00(5) . . . . ?
N3 C4 N9 C8 180.00(3) . . . . ?
C5 C4 N9 Cu4 -178.7(3) . . . . ?
N3 C4 N9 Cu4 1.3(3) . . . . ?
N7 C8 N9 C4 0.01(7) . . . . ?
N7 C8 N9 Cu4 178.7(3) . . . . ?
O1 Cu4 N9 C4 162.4(3) 2_766 . . . ?
O10 Cu4 N9 C4 -32.8(3) 2_667 . . . ?
N3' Cu4 N9 C4 -42(3) . . . . ?
O5 Cu4 N9 C4 50.2(3) . . . . ?
Cu2 Cu4 N9 C4 -130.7(3) 2_667 . . . ?
O1 Cu4 N9 C8 -16.0(3) 2_766 . . . ?
O10 Cu4 N9 C8 148.8(3) 2_667 . . . ?
N3' Cu4 N9 C8 139(3) . . . . ?
O5 Cu4 N9 C8 -128.2(3) . . . . ?
Cu2 Cu4 N9 C8 50.9(5) 2_667 . . . ?
C6' N1' C2' N3' 0.0 . . . . ?
N1' C2' N3' C4' 0.0 . . . . ?
N1' C2' N3' Cu4 174.7(4) . . . . ?
C2' N3' C4' N9' 180.0 . . . . ?
Cu4 N3' C4' N9' 5.6(4) . . . . ?
C2' N3' C4' C5' 0.0 . . . . ?
Cu4 N3' C4' C5' -174.4(4) . . . . ?
N9' C4' C5' N7' 0.00(4) . . . . ?
N3' C4' C5' N7' 180.0 . . . . ?
N9' C4' C5' C6' 180.0 . . . . ?
N3' C4' C5' C6' 0.0 . . . . ?
N7' C5' C6' N6' -0.01(5) . . . . ?
C4' C5' C6' N6' 180.0 . . . . ?
N7' C5' C6' N1' 180.0 . . . . ?
C4' C5' C6' N1' 0.0 . . . . ?
C2' N1' C6' N6' 180.0 . . . . ?
C2' N1' C6' C5' 0.0 . . . . ?
C4' C5' N7' C8' -0.01(5) . . . . ?
C6' C5' N7' C8' 180.00(3) . . . . ?
C5' N7' C8' N9' 0.01(7) . . . . ?
C5' C4' N9' C8' 0.00(5) . . . . ?
N3' C4' N9' C8' 180.00(3) . . . . ?
C5' C4' N9' Cu3 -174.0(4) . . . . ?
N3' C4' N9' Cu3 6.0(4) . . . . ?
N7' C8' N9' C4' -0.01(7) . . . . ?
N7' C8' N9' Cu3 174.3(4) . . . . ?
O4 Cu3 N9' C4' -162.1(3) 2_757 . . . ?
O10 Cu3 N9' C4' 24.1(3) 2_667 . . . ?
N3 Cu3 N9' C4' 36(3) . . . . ?
O11W Cu3 N9' C4' 116.1(3) . . . . ?
O5 Cu3 N9' C4' -57.1(3) . . . . ?
Cu1 Cu3 N9' C4' 19.6(5) . . . . ?
O4 Cu3 N9' C8' 25.2(3) 2_757 . . . ?
O10 Cu3 N9' C8' -148.6(3) 2_667 . . . ?
N3 Cu3 N9' C8' -136(3) . . . . ?
O11W Cu3 N9' C8' -56.6(3) . . . . ?
O5 Cu3 N9' C8' 130.2(3) . . . . ?
Cu1 Cu3 N9' C8' -153.1(2) . . . . ?
C16 C11 C12 C13 0.6(8) . . . . ?
C17 C11 C12 C13 173.5(5) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C11 C12 C13 C18 -172.9(5) . . . . ?
C12 C13 C14 C15 -1.9(8) . . . . ?
C18 C13 C14 C15 171.1(5) . . . . ?
C13 C14 C15 C16 3.3(8) . . . . ?
C13 C14 C15 S1 -171.6(4) . . . . ?
O6 S1 C15 C14 126.8(4) . . . . ?
O5 S1 C15 C14 -112.0(4) . . . . ?
O7 S1 C15 C14 7.2(5) . . . . ?
O6 S1 C15 C16 -48.2(5) . . . . ?
O5 S1 C15 C16 73.0(5) . . . . ?
O7 S1 C15 C16 -167.9(4) . . . . ?
C12 C11 C16 C15 0.8(8) . . . . ?
C17 C11 C16 C15 -172.0(5) . . . . ?
C14 C15 C16 C11 -2.8(8) . . . . ?
S1 C15 C16 C11 172.2(4) . . . . ?
Cu4 O1 C17 O2 -16.0(9) 2_766 . . . ?
Cu4 O1 C17 C11 160.2(4) 2_766 . . . ?
Cu2 O2 C17 O1 17.9(9) 1_654 . . . ?
Cu2 O2 C17 C11 -158.3(4) 1_654 . . . ?
C16 C11 C17 O1 -5.1(8) . . . . ?
C12 C11 C17 O1 -177.8(5) . . . . ?
C16 C11 C17 O2 171.5(5) . . . . ?
C12 C11 C17 O2 -1.2(8) . . . . ?
Cu3 O4 C18 O3 14.8(9) 2_757 . . . ?
Cu3 O4 C18 C13 -161.8(4) 2_757 . . . ?
Cu2 O3 C18 O4 -17.2(8) 2_757 . . . ?
Cu2 O3 C18 C13 159.5(4) 2_757 . . . ?
C12 C13 C18 O4 -176.6(5) . . . . ?
C14 C13 C18 O4 10.5(8) . . . . ?
C12 C13 C18 O3 6.3(8) . . . . ?
C14 C13 C18 O3 -166.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6' H6'2 O3 0.86 2.54 3.354(10) 158.4 2_756
C2' H2' O1 0.93 2.62 3.134(7) 115.5 2_766
N6 H6B O2 0.86 2.38 3.183(9) 155.8 2_756
N6 H6A O14 0.86 2.49 3.15(2) 134.4 .
C2 H2 O4 0.93 2.61 3.102(7) 113.9 2_757
O11W H11B N1 0.85 1.74 2.584(5) 170.6 2_657
O11W H11A O7 0.85 1.97 2.733(6) 148.4 1_455
O12W H12B N7 0.85 2.06 2.880(8) 161.4 1_556
O12W H12A O13 0.85 2.53 3.33(3) 157.9 1_556
O12W H12A O6 0.85 2.37 2.813(6) 113.3 2_767
O10 H10' O6 0.85 1.98 2.790(5) 158.4 2_767
O10 H10' S1 0.85 2.97 3.801(4) 165.8 2_767
O9 H9 O13' 0.85 1.95 2.798(10) 174.1 1_556
O9 H9 O13 0.85 1.96 2.78(2) 161.7 1_556
O8 H8' O13' 0.85 2.17 2.973(10) 157.7 1_456
O8 H8' O13 0.85 2.15 2.903(19) 147.1 1_456
O8 H8' O13 0.85 2.15 2.903(19) 147.1 1_456
O8 H8' O13' 0.85 2.17 2.973(10) 157.7 1_456
O9 H9 O13 0.85 1.96 2.78(2) 161.7 1_556
O9 H9 O13' 0.85 1.95 2.798(10) 174.1 1_556
O10 H10' S1 0.85 2.97 3.801(4) 165.8 2_767
O10 H10' O6 0.85 1.98 2.790(5) 158.4 2_767
O12W H12A O6 0.85 2.37 2.813(6) 113.3 2_767
O12W H12A O13 0.85 2.53 3.33(3) 157.9 1_556
O12W H12B N7 0.85 2.06 2.880(8) 161.4 1_556
O11W H11A O7 0.85 1.97 2.733(6) 148.4 1_455
O11W H11B N1 0.85 1.74 2.584(5) 170.6 2_657
C2 H2 O4 0.93 2.61 3.102(7) 113.9 2_757
N6 H6A O14 0.86 2.49 3.15(2) 134.4 .
N6 H6B O2 0.86 2.38 3.183(9) 155.8 2_756
C2' H2' O1 0.93 2.62 3.134(7) 115.5 2_766
N6' H6'2 O3 0.86 2.54 3.354(10) 158.4 2_756
O8 H8' O13 0.85 2.15 2.903(19) 147.1 1_456
O8 H8' O13' 0.85 2.17 2.973(10) 157.7 1_456
O9 H9 O13 0.85 1.96 2.78(2) 161.7 1_556
O9 H9 O13' 0.85 1.95 2.798(10) 174.1 1_556
O10 H10' S1 0.85 2.97 3.801(4) 165.8 2_767
O10 H10' O6 0.85 1.98 2.790(5) 158.4 2_767
O12W H12A O6 0.85 2.37 2.813(6) 113.3 2_767
O12W H12A O13 0.85 2.53 3.33(3) 157.9 1_556
O12W H12B N7 0.85 2.06 2.880(8) 161.4 1_556
O11W H11A O7 0.85 1.97 2.733(6) 148.4 1_455
O11W H11B N1 0.85 1.74 2.584(5) 170.6 2_657
C2 H2 O4 0.93 2.61 3.102(7) 113.9 2_757
N6 H6A O14 0.86 2.49 3.15(2) 134.4 .
N6 H6B O2 0.86 2.38 3.183(9) 155.8 2_756
C2' H2' O1 0.93 2.62 3.134(7) 115.5 2_766
N6' H6'2 O3 0.86 2.54 3.354(10) 158.4 2_756
O8 H8' O13 0.85 2.15 2.903(19) 147.1 1_456
O8 H8' O13' 0.85 2.17 2.973(10) 157.7 1_456
O9 H9 O13 0.85 1.96 2.78(2) 161.7 1_556
O9 H9 O13' 0.85 1.95 2.798(10) 174.1 1_556
O10 H10' S1 0.85 2.97 3.801(4) 165.8 2_767
O10 H10' O6 0.85 1.98 2.790(5) 158.4 2_767
O12W H12A O6 0.85 2.37 2.813(6) 113.3 2_767
O12W H12A O13 0.85 2.53 3.33(3) 157.9 1_556
O12W H12B N7 0.85 2.06 2.880(8) 161.4 1_556
O11W H11A O7 0.85 1.97 2.733(6) 148.4 1_455
O11W H11B N1 0.85 1.74 2.584(5) 170.6 2_657
C2 H2 O4 0.93 2.61 3.102(7) 113.9 2_757
N6 H6A O14 0.86 2.49 3.15(2) 134.4 .
N6 H6B O2 0.86 2.38 3.183(9) 155.8 2_756
C2' H2' O1 0.93 2.62 3.134(7) 115.5 2_766
N6' H6'2 O3 0.86 2.54 3.354(10) 158.4 2_756

_refine_diff_density_max         1.168
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.124

_shelxl_version_number           2013-2



