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

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

data_rcm2
_database_code_depnum_ccdc_archive 'CCDC 1424380'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW01_rcm2                
;
PROBLEM: The ratio of given/expected molecular weight as calculated
RESPONSE: In the assymmetric unit two molecules are present, cellmol 2
;
_vrf_CHEMW03_rcm2                
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: now it will be appropriate
;
_vrf_DENSD01_rcm2                
;
PROBLEM: The ratio of the submitted crystal density and that
RESPONSE: Now the density
;

# Added during the CSD deposition process: Tuesday 15th of September 2015 02:06:58 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C28
_chemical_formula_sum            'C56 H54 Cl4 Cu2 N10 O16 S4'
_chemical_formula_weight         760.12

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   C
_symmetry_space_group_name_Hall  -C
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.210(2)
_cell_length_b                   7.5967(3)
_cell_length_c                   21.9571(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.6330(10)
_cell_angle_gamma                90.00
_cell_volume                     6264.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3112
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Bruker
_diffrn_reflns_number            30568
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         28.44
_reflns_number_total             7818
_reflns_number_gt                5217
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Apex2 (Bruker, 2011)'
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'

_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 > 2σ(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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0650P)²+11.1480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7818
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.140086(11) 0.14032(6) 0.50213(2) 0.01815(13) Uani 1 1 d . . .
S1 S 0.11064(2) 0.33229(12) 0.39957(4) 0.0197(2) Uani 1 1 d . . .
Cl1 Cl 0.20208(2) 0.57130(12) 0.59033(4) 0.0227(2) Uani 1 1 d . . .
Cl2 Cl 0.09062(2) 0.34045(13) 0.72897(5) 0.0266(2) Uani 1 1 d . . .
S2 S 0.10274(3) -0.17103(15) 0.57627(6) 0.0351(3) Uani 1 1 d . . .
O7 O 0.21701(6) 0.7236(3) 0.57557(12) 0.0245(6) Uani 1 1 d . . .
O6 O 0.22873(8) 0.4362(4) 0.61917(16) 0.0416(8) Uani 1 1 d . . .
O1 O 0.12047(7) 0.4586(4) 0.75824(15) 0.0353(7) Uani 1 1 d . . .
O2 O 0.06991(7) 0.3645(4) 0.76261(14) 0.0379(7) Uani 1 1 d . . .
O5 O 0.19199(8) 0.6166(4) 0.64148(16) 0.0468(8) Uani 1 1 d . . .
N4 N 0.10793(8) -0.0888(4) 0.45331(15) 0.0202(6) Uani 1 1 d . . .
N1 N 0.17288(7) 0.1445(4) 0.60676(14) 0.0161(6) Uani 1 1 d . . .
O8 O 0.17218(8) 0.5076(4) 0.52793(15) 0.0524(9) Uani 1 1 d . . .
C5 C 0.15880(9) 0.2397(5) 0.63940(17) 0.0176(7) Uani 1 1 d . . .
O3 O 0.10379(10) 0.1648(4) 0.7404(2) 0.0747(13) Uani 1 1 d . . .
N3 N 0.17026(7) 0.0220(4) 0.47156(14) 0.0177(6) Uani 1 1 d . . .
N2 N 0.10989(7) 0.2773(4) 0.52785(14) 0.0166(6) Uani 1 1 d . . .
O4 O 0.06889(9) 0.3743(6) 0.65643(15) 0.0663(12) Uani 1 1 d . . .
C7 C 0.07626(9) 0.3368(4) 0.47507(17) 0.0192(7) Uani 1 1 d . . .
C9 C 0.01530(10) 0.4181(5) 0.4312(2) 0.0288(9) Uani 1 1 d . . .
H9 H -0.0040 0.4368 0.4383 0.035 Uiso 1 1 calc R . .
C6 C 0.12380(9) 0.3123(5) 0.59330(17) 0.0182(7) Uani 1 1 d . . .
H6 H 0.1120 0.3811 0.6104 0.022 Uiso 1 1 calc R . .
C18 C 0.15672(9) -0.1290(5) 0.43446(16) 0.0174(7) Uani 1 1 d . . .
C13 C 0.09426(11) 0.2098(5) 0.31911(18) 0.0280(9) Uani 1 1 d . . .
H13A H 0.0839 0.1014 0.3228 0.042 Uiso 1 1 calc R . .
H13B H 0.1136 0.1848 0.3107 0.042 Uiso 1 1 calc R . .
H13C H 0.0766 0.2780 0.2810 0.042 Uiso 1 1 calc R . .
C11 C 0.03942(10) 0.4159(5) 0.35340(19) 0.0278(9) Uani 1 1 d . . .
H11 H 0.0366 0.4347 0.3091 0.033 Uiso 1 1 calc R . .
C8 C 0.04778(9) 0.3662(5) 0.48681(19) 0.0230(8) Uani 1 1 d . . .
H8 H 0.0505 0.3512 0.5313 0.028 Uiso 1 1 calc R . .
C3 C 0.21147(10) 0.2029(5) 0.74969(19) 0.0284(9) Uani 1 1 d . . .
H3 H 0.2248 0.2237 0.7976 0.034 Uiso 1 1 calc R . .
C4 C 0.17719(9) 0.2709(5) 0.71080(18) 0.0242(8) Uani 1 1 d . . .
H4 H 0.1670 0.3356 0.7322 0.029 Uiso 1 1 calc R . .
C24 C 0.03019(10) -0.1411(5) 0.4789(2) 0.0324(9) Uani 1 1 d . . .
H24 H 0.0254 -0.1537 0.5155 0.039 Uiso 1 1 calc R . .
C1 C 0.20507(9) 0.0769(5) 0.64463(18) 0.0212(8) Uani 1 1 d . . .
H1 H 0.2144 0.0085 0.6224 0.025 Uiso 1 1 calc R . .
C15 C 0.22180(10) -0.0148(5) 0.4608(2) 0.0279(9) Uani 1 1 d . . .
H15 H 0.2440 0.0262 0.4704 0.034 Uiso 1 1 calc R . .
C21 C 0.04262(9) -0.1016(5) 0.36672(19) 0.0251(8) Uani 1 1 d . . .
H21 H 0.0468 -0.0847 0.3295 0.030 Uiso 1 1 calc R . .
C12 C 0.07217(9) 0.3608(5) 0.40826(18) 0.0203(7) Uani 1 1 d . . .
C19 C 0.12171(9) -0.1792(5) 0.42370(19) 0.0233(8) Uani 1 1 d . . .
H19 H 0.1097 -0.2754 0.3958 0.028 Uiso 1 1 calc R . .
C25 C 0.06533(11) -0.1385(5) 0.4930(2) 0.0309(9) Uani 1 1 d . . .
C14 C 0.20209(10) 0.0768(5) 0.48456(19) 0.0248(8) Uani 1 1 d . . .
H14 H 0.2114 0.1794 0.5103 0.030 Uiso 1 1 calc R . .
C2 C 0.22541(10) 0.1042(5) 0.71623(19) 0.0265(9) Uani 1 1 d . . .
H2 H 0.2482 0.0566 0.7414 0.032 Uiso 1 1 calc R . .
C17 C 0.17491(10) -0.2246(5) 0.40935(18) 0.0236(8) Uani 1 1 d . . .
H17 H 0.1651 -0.3268 0.3836 0.028 Uiso 1 1 calc R . .
C16 C 0.20816(10) -0.1665(5) 0.42287(18) 0.0263(9) Uani 1 1 d . . .
H16 H 0.2210 -0.2295 0.4065 0.032 Uiso 1 1 calc R . .
C22 C 0.00905(12) -0.1105(6) 0.3558(3) 0.0450(12) Uani 1 1 d . . .
H22 H -0.0100 -0.1067 0.3102 0.054 Uiso 1 1 calc R . .
C10 C 0.01129(10) 0.4424(5) 0.3649(2) 0.0294(9) Uani 1 1 d . . .
H10 H -0.0107 0.4769 0.3280 0.035 Uiso 1 1 calc R . .
C20 C 0.07182(10) -0.1188(5) 0.4372(2) 0.0268(8) Uani 1 1 d . . .
C23 C 0.00235(11) -0.1252(6) 0.4109(3) 0.0451(12) Uani 1 1 d . . .
H23 H -0.0210 -0.1244 0.4023 0.054 Uiso 1 1 calc R . .
C27 C 0.29969(12) 0.1621(6) 0.6713(2) 0.0394(11) Uani 1 1 d . . .
N5 N 0.28576(14) 0.0634(7) 0.6283(3) 0.0777(16) Uani 1 1 d . . .
C28 C 0.31693(16) 0.2842(8) 0.7273(3) 0.0703(17) Uani 1 1 d . . .
H28A H 0.3019 0.3083 0.7471 0.105 Uiso 1 1 calc R . .
H28B H 0.3215 0.3915 0.7100 0.105 Uiso 1 1 calc R . .
H28C H 0.3391 0.2353 0.7627 0.105 Uiso 1 1 calc R . .
C26 C 0.08374(15) -0.1710(9) 0.6330(3) 0.0686(18) Uani 1 1 d . . .
H26A H 0.0726 -0.0595 0.6298 0.103 Uiso 1 1 calc R . .
H26B H 0.1022 -0.1904 0.6805 0.103 Uiso 1 1 calc R . .
H26C H 0.0663 -0.2631 0.6191 0.103 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cu01 N3 1.956(3) . ?
Cu01 N2 1.958(3) . ?
Cu01 N1 2.017(3) . ?
Cu01 N4 2.153(3) . ?
Cu01 S1 2.4461(10) . ?
S1 C12 1.778(4) . ?
S1 C13 1.803(4) . ?
Cl1 O8 1.425(3) . ?
Cl1 O5 1.433(3) . ?
Cl1 O6 1.435(3) . ?
Cl1 O7 1.438(3) . ?
Cl2 O4 1.416(3) . ?
Cl2 O3 1.423(4) . ?
Cl2 O2 1.426(3) . ?
Cl2 O1 1.436(3) . ?
S2 C25 1.759(4) . ?
S2 C26 1.800(5) . ?
N4 C19 1.277(5) . ?
N4 C20 1.437(5) . ?
N1 C1 1.321(4) . ?
N1 C5 1.356(4) . ?
C5 C4 1.383(5) . ?
C5 C6 1.450(5) . ?
N3 C14 1.326(4) . ?
N3 C18 1.360(4) . ?
N2 C6 1.282(4) . ?
N2 C7 1.412(4) . ?
C7 C8 1.394(5) . ?
C7 C12 1.400(5) . ?
C9 C8 1.386(5) . ?
C9 C10 1.390(5) . ?
C18 C17 1.370(5) . ?
C18 C19 1.462(5) . ?
C11 C10 1.374(5) . ?
C11 C12 1.394(5) . ?
C3 C2 1.379(5) . ?
C3 C4 1.393(5) . ?
C24 C23 1.383(6) . ?
C24 C25 1.392(5) . ?
C1 C2 1.386(5) . ?
C15 C16 1.372(5) . ?
C15 C14 1.387(5) . ?
C21 C22 1.350(6) . ?
C21 C20 1.440(5) . ?
C25 C20 1.393(5) . ?
C17 C16 1.388(5) . ?
C22 C23 1.382(7) . ?
C27 N5 1.119(6) . ?
C27 C28 1.422(7) . ?

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
N3 Cu01 N2 174.82(12) . . ?
N3 Cu01 N1 100.72(11) . . ?
N2 Cu01 N1 81.73(11) . . ?
N3 Cu01 N4 80.39(11) . . ?
N2 Cu01 N4 102.43(11) . . ?
N1 Cu01 N4 119.79(11) . . ?
N3 Cu01 S1 95.14(8) . . ?
N2 Cu01 S1 80.29(8) . . ?
N1 Cu01 S1 142.37(8) . . ?
N4 Cu01 S1 96.30(8) . . ?
C12 S1 C13 103.47(18) . . ?
C12 S1 Cu01 93.55(12) . . ?
C13 S1 Cu01 111.58(13) . . ?
O8 Cl1 O5 110.7(2) . . ?
O8 Cl1 O6 109.2(2) . . ?
O5 Cl1 O6 108.33(19) . . ?
O8 Cl1 O7 110.55(16) . . ?
O5 Cl1 O7 109.14(18) . . ?
O6 Cl1 O7 108.87(16) . . ?
O4 Cl2 O3 110.7(3) . . ?
O4 Cl2 O2 108.81(19) . . ?
O3 Cl2 O2 109.1(2) . . ?
O4 Cl2 O1 109.8(2) . . ?
O3 Cl2 O1 108.4(2) . . ?
O2 Cl2 O1 110.04(17) . . ?
C25 S2 C26 102.8(2) . . ?
C19 N4 C20 120.8(3) . . ?
C19 N4 Cu01 109.9(2) . . ?
C20 N4 Cu01 127.3(2) . . ?
C1 N1 C5 118.8(3) . . ?
C1 N1 Cu01 129.7(2) . . ?
C5 N1 Cu01 111.4(2) . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C6 114.8(3) . . ?
C4 C5 C6 122.8(3) . . ?
C14 N3 C18 119.1(3) . . ?
C14 N3 Cu01 125.3(2) . . ?
C18 N3 Cu01 115.5(2) . . ?
C6 N2 C7 125.1(3) . . ?
C6 N2 Cu01 115.1(2) . . ?
C7 N2 Cu01 119.7(2) . . ?
C8 C7 C12 120.5(3) . . ?
C8 C7 N2 122.9(3) . . ?
C12 C7 N2 116.5(3) . . ?
C8 C9 C10 120.5(4) . . ?
N2 C6 C5 116.9(3) . . ?
N3 C18 C17 121.7(3) . . ?
N3 C18 C19 114.9(3) . . ?
C17 C18 C19 123.4(3) . . ?
C10 C11 C12 119.8(3) . . ?
C9 C8 C7 119.0(3) . . ?
C2 C3 C4 119.2(3) . . ?
C5 C4 C3 118.2(3) . . ?
C23 C24 C25 120.7(4) . . ?
N1 C1 C2 122.4(3) . . ?
C16 C15 C14 119.4(4) . . ?
C22 C21 C20 118.7(4) . . ?
C11 C12 C7 119.5(3) . . ?
C11 C12 S1 123.2(3) . . ?
C7 C12 S1 117.2(3) . . ?
N4 C19 C18 118.9(3) . . ?
C24 C25 C20 118.5(4) . . ?
C24 C25 S2 124.7(3) . . ?
C20 C25 S2 116.6(3) . . ?
N3 C14 C15 121.7(3) . . ?
C3 C2 C1 119.1(3) . . ?
C18 C17 C16 119.0(3) . . ?
C15 C16 C17 119.1(3) . . ?
C21 C22 C23 121.4(4) . . ?
C11 C10 C9 120.7(3) . . ?
C25 C20 N4 117.8(3) . . ?
C25 C20 C21 120.3(4) . . ?
N4 C20 C21 121.2(3) . . ?
C22 C23 C24 120.3(4) . . ?
N5 C27 C28 178.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.44
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.224
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_8junb
_database_code_depnum_ccdc_archive 'CCDC 1424381'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C26
_chemical_formula_sum            'C52 H48 Cl2 Cu2 N8 O8 S4'
_chemical_formula_weight         1239.20

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P
_symmetry_space_group_name_Hall  P
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.749(2)
_cell_length_b                   13.5061(18)
_cell_length_c                   25.243(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5369.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   Empirical

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_reflns_number            52133
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         28.37
_reflns_number_total             11094
_reflns_number_gt                7923
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 (Bruker, 2011)'
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1106P)²+9.1160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(15)
_refine_ls_number_reflns         11094
_refine_ls_number_parameters     689
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.98637(5) 0.57433(5) 0.84793(3) 0.02199(17) Uani 1 1 d . . .
Cu2 Cu 1.21551(5) 0.87658(6) 0.62060(3) 0.02697(19) Uani 1 1 d . . .
Cl1 Cl 1.15182(9) 0.37365(10) 0.68532(6) 0.0212(3) Uani 1 1 d . . .
Cl2 Cl 1.09811(10) 1.05073(12) 0.83654(7) 0.0313(4) Uani 1 1 d . . .
S1 S 0.81134(11) 0.61271(13) 0.92915(7) 0.0286(4) Uani 1 1 d . . .
S2 S 1.11628(10) 0.58005(12) 0.95179(6) 0.0263(3) Uani 1 1 d . . .
S4 S 1.07117(10) 0.91869(12) 0.53359(6) 0.0245(3) Uani 1 1 d . . .
S3 S 1.29772(12) 0.79020(14) 0.51554(8) 0.0355(4) Uani 1 1 d . . .
O4 O 1.2328(3) 0.3502(4) 0.7074(2) 0.0349(11) Uani 1 1 d . . .
O3 O 1.1098(3) 0.4447(4) 0.7174(2) 0.0389(13) Uani 1 1 d . . .
O1 O 1.0998(3) 0.2870(4) 0.6813(3) 0.0484(15) Uani 1 1 d . . .
N4 N 1.0898(3) 0.4751(3) 0.85180(19) 0.0164(9) Uani 1 1 d . . .
C48 C 0.9167(5) 1.0552(6) 0.6670(3) 0.0391(19) Uani 1 1 d . . .
H48 H 0.8859 1.0841 0.6944 0.047 Uiso 1 1 calc R . .
C34 C 1.0994(4) 0.6268(4) 0.5533(2) 0.0206(13) Uani 1 1 d . . .
H34 H 1.0763 0.6051 0.5851 0.025 Uiso 1 1 calc R . .
C46 C 1.0501(4) 1.0082(4) 0.6280(2) 0.0195(12) Uani 1 1 d . . .
N8 N 1.1399(3) 1.0014(4) 0.62763(19) 0.0205(10) Uani 1 1 d . . .
C51 C 1.0072(4) 0.9664(4) 0.5848(2) 0.0207(12) Uani 1 1 d . . .
N5 N 1.2257(4) 0.8168(4) 0.6978(2) 0.0317(13) Uani 1 1 d . . .
N2 N 0.9591(3) 0.7068(4) 0.8808(2) 0.0203(10) Uani 1 1 d . . .
C8 C 1.0045(5) 0.7965(5) 0.9591(3) 0.0312(16) Uani 1 1 d . . .
H8 H 1.0458 0.8283 0.9391 0.037 Uiso 1 1 calc R . .
C45 C 1.1829(4) 1.0766(5) 0.6418(2) 0.0207(12) Uani 1 1 d . . .
H45 H 1.1564 1.1331 0.6549 0.025 Uiso 1 1 calc R . .
N3 N 0.9254(3) 0.4475(4) 0.8277(2) 0.0216(11) Uani 1 1 d . . .
C7 C 0.9494(4) 0.7323(5) 0.9351(3) 0.0250(13) Uani 1 1 d . . .
O2 O 1.1631(4) 0.4138(5) 0.6328(2) 0.0524(15) Uani 1 1 d . . .
C24 C 1.2855(4) 0.5452(5) 0.9248(3) 0.0248(13) Uani 1 1 d . . .
H24 H 1.3013 0.5769 0.9560 0.030 Uiso 1 1 calc R . .
C20 C 1.1776(4) 0.4885(4) 0.8638(2) 0.0180(12) Uani 1 1 d . . .
C16 C 0.8705(4) 0.2717(5) 0.7810(3) 0.0265(14) Uani 1 1 d . . .
H16 H 0.8521 0.2134 0.7651 0.032 Uiso 1 1 calc R . .
C23 C 1.3463(4) 0.5060(5) 0.8921(3) 0.0257(14) Uani 1 1 d . . .
H23 H 1.4031 0.5096 0.9018 0.031 Uiso 1 1 calc R . .
C49 C 0.8747(4) 1.0158(5) 0.6246(3) 0.0354(17) Uani 1 1 d . . .
H49 H 0.8158 1.0196 0.6232 0.042 Uiso 1 1 calc R . .
C12 C 0.8839(4) 0.6851(4) 0.9646(3) 0.0232(13) Uani 1 1 d . . .
N1 N 0.9884(3) 0.6624(4) 0.7797(2) 0.0243(11) Uani 1 1 d . . .
N7 N 1.3064(3) 0.9857(4) 0.6173(2) 0.0288(12) Uani 1 1 d . . .
C10 C 0.9368(5) 0.7670(6) 1.0427(3) 0.0388(18) Uani 1 1 d . . .
H10 H 0.9333 0.7777 1.0790 0.047 Uiso 1 1 calc R . .
C21 C 1.2402(4) 0.4520(5) 0.8307(3) 0.0242(13) Uani 1 1 d . . .
H21 H 1.2255 0.4214 0.7989 0.029 Uiso 1 1 calc R . .
C47 C 1.0057(4) 1.0526(5) 0.6700(3) 0.0308(15) Uani 1 1 d . . .
H47 H 1.0344 1.0794 0.6989 0.037 Uiso 1 1 calc R . .
C25 C 1.1993(4) 0.5371(4) 0.9110(2) 0.0209(13) Uani 1 1 d . . .
C15 C 0.8147(4) 0.3465(5) 0.7920(3) 0.0271(14) Uani 1 1 d . . .
H15 H 0.7575 0.3395 0.7836 0.033 Uiso 1 1 calc R . .
C44 C 1.2765(4) 1.0717(5) 0.6370(2) 0.0233(13) Uani 1 1 d . . .
C17 C 0.9548(4) 0.2850(5) 0.7941(3) 0.0265(14) Uani 1 1 d . . .
H17 H 0.9945 0.2357 0.7871 0.032 Uiso 1 1 calc R . .
C35 C 1.0614(5) 0.5923(5) 0.5075(3) 0.0391(18) Uani 1 1 d . . .
H35 H 1.0118 0.5548 0.5075 0.047 Uiso 1 1 calc R . .
N6 N 1.1939(4) 0.7300(4) 0.6055(2) 0.0303(13) Uani 1 1 d . . .
C11 C 0.8809(5) 0.7048(5) 1.0188(3) 0.0311(16) Uani 1 1 d . . .
H11 H 0.8393 0.6743 1.0392 0.037 Uiso 1 1 calc R . .
O8 O 1.1211(6) 1.1420(6) 0.8553(4) 0.100(3) Uani 1 1 d . . .
C31 C 1.2179(4) 0.7173(5) 0.6973(3) 0.0293(15) Uani 1 1 d . . .
C38 C 1.2060(4) 0.7122(5) 0.5104(3) 0.0302(15) Uani 1 1 d . . .
C50 C 0.9187(4) 0.9701(5) 0.5836(3) 0.0247(13) Uani 1 1 d . . .
H50 H 0.8892 0.9420 0.5554 0.030 Uiso 1 1 calc R . .
C36 C 1.1038(6) 0.6186(6) 0.4613(3) 0.045(2) Uani 1 1 d . . .
H36 H 1.0832 0.5962 0.4289 0.054 Uiso 1 1 calc R . .
C26 C 1.1741(5) 0.6446(6) 1.0029(3) 0.0411(19) Uani 1 1 d . . .
H26A H 1.2042 0.6994 0.9876 0.062 Uiso 1 1 calc R . .
H26B H 1.2139 0.6001 1.0192 0.062 Uiso 1 1 calc R . .
H26C H 1.1351 0.6685 1.0292 0.062 Uiso 1 1 calc R . .
C33 C 1.1657(4) 0.6879(5) 0.5567(3) 0.0305(15) Uani 1 1 d . . .
C9 C 0.9993(5) 0.8148(6) 1.0134(3) 0.0389(19) Uani 1 1 d . . .
H9 H 1.0370 0.8581 1.0297 0.047 Uiso 1 1 calc R . .
C6 C 0.9642(5) 0.7780(5) 0.8475(3) 0.0352(16) Uani 1 1 d . . .
H6 H 0.9610 0.8432 0.8591 0.042 Uiso 1 1 calc R . .
C14 C 0.8436(4) 0.4329(5) 0.8157(3) 0.0266(14) Uani 1 1 d . . .
H14 H 0.8046 0.4826 0.8235 0.032 Uiso 1 1 calc R . .
C43 C 1.3267(4) 1.1518(6) 0.6492(3) 0.0340(16) Uani 1 1 d . . .
H43 H 1.3037 1.2097 0.6630 0.041 Uiso 1 1 calc R . .
C41 C 1.4457(4) 1.0570(6) 0.6191(4) 0.045(2) Uani 1 1 d . . .
H41 H 1.5035 1.0501 0.6126 0.053 Uiso 1 1 calc R . .
C18 C 0.9792(4) 0.3722(4) 0.8175(2) 0.0160(11) Uani 1 1 d . . .
C1 C 0.9920(5) 0.6373(6) 0.7291(3) 0.0367(17) Uani 1 1 d . . .
H1 H 1.0006 0.5712 0.7203 0.044 Uiso 1 1 calc R . .
C5 C 0.9750(4) 0.7564(5) 0.7912(3) 0.0267(14) Uani 1 1 d . . .
C32 C 1.1972(4) 0.6746(5) 0.6469(3) 0.0314(15) Uani 1 1 d . . .
H32 H 1.1863 0.6071 0.6442 0.038 Uiso 1 1 calc R . .
C37 C 1.1767(5) 0.6781(5) 0.4621(3) 0.0324(16) Uani 1 1 d . . .
H37 H 1.2049 0.6941 0.4309 0.039 Uiso 1 1 calc R . .
C19 C 1.0682(4) 0.3923(4) 0.8322(2) 0.0210(12) Uani 1 1 d . . .
H19 H 1.1091 0.3436 0.8270 0.025 Uiso 1 1 calc R . .
C39 C 1.3307(6) 0.7986(6) 0.4493(3) 0.044(2) Uani 1 1 d . . .
H39A H 1.2861 0.8273 0.4284 0.067 Uiso 1 1 calc R . .
H39B H 1.3435 0.7336 0.4361 0.067 Uiso 1 1 calc R . .
H39C H 1.3804 0.8394 0.4471 0.067 Uiso 1 1 calc R . .
C13 C 0.7430(5) 0.5631(5) 0.9806(3) 0.0341(16) Uani 1 1 d . . .
H13A H 0.7108 0.6158 0.9962 0.051 Uiso 1 1 calc R . .
H13B H 0.7772 0.5319 1.0073 0.051 Uiso 1 1 calc R . .
H13C H 0.7050 0.5152 0.9655 0.051 Uiso 1 1 calc R . .
C4 C 0.9686(6) 0.8302(6) 0.7531(3) 0.049(2) Uani 1 1 d . . .
H4 H 0.9621 0.8961 0.7631 0.058 Uiso 1 1 calc R . .
C22 C 1.3241(4) 0.4610(5) 0.8447(3) 0.0249(13) Uani 1 1 d . . .
H22 H 1.3662 0.4368 0.8224 0.030 Uiso 1 1 calc R . .
C2 C 0.9835(5) 0.7059(6) 0.6888(3) 0.0423(19) Uani 1 1 d . . .
H2 H 0.9855 0.6853 0.6537 0.051 Uiso 1 1 calc R . .
C27 C 1.2403(8) 0.8595(6) 0.7437(3) 0.064(3) Uani 1 1 d . . .
H27 H 1.2461 0.9280 0.7446 0.077 Uiso 1 1 calc R . .
O6 O 1.0161(5) 1.0300(9) 0.8291(5) 0.128(4) Uani 1 1 d . . .
C42 C 1.4148(5) 1.1425(7) 0.6398(3) 0.0425(19) Uani 1 1 d . . .
H42 H 1.4514 1.1945 0.6478 0.051 Uiso 1 1 calc R . .
C30 C 1.2223(5) 0.6612(6) 0.7436(3) 0.043(2) Uani 1 1 d . . .
H30 H 1.2150 0.5929 0.7425 0.052 Uiso 1 1 calc R . .
C52 C 0.9949(5) 0.8742(6) 0.4867(3) 0.0389(18) Uani 1 1 d . . .
H52A H 0.9619 0.9287 0.4736 0.058 Uiso 1 1 calc R . .
H52B H 0.9581 0.8272 0.5036 0.058 Uiso 1 1 calc R . .
H52C H 1.0238 0.8428 0.4577 0.058 Uiso 1 1 calc R . .
C28 C 1.2475(8) 0.8076(7) 0.7908(3) 0.069(3) Uani 1 1 d . . .
H28 H 1.2592 0.8405 0.8224 0.083 Uiso 1 1 calc R . .
C3 C 0.9721(6) 0.8049(6) 0.7007(3) 0.047(2) Uani 1 1 d . . .
H3 H 0.9670 0.8523 0.6742 0.057 Uiso 1 1 calc R . .
C40 C 1.3909(4) 0.9810(6) 0.6079(3) 0.0371(18) Uani 1 1 d . . .
H40 H 1.4128 0.9234 0.5931 0.045 Uiso 1 1 calc R . .
O7 O 1.1309(6) 1.0480(9) 0.7844(3) 0.127(4) Uani 1 1 d . . .
C29 C 1.2372(6) 0.7080(6) 0.7902(3) 0.050(2) Uani 1 1 d . . .
H29 H 1.2404 0.6719 0.8215 0.060 Uiso 1 1 calc R . .
O5 O 1.1401(9) 0.9831(11) 0.8671(4) 0.174(6) 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
Cu1 N3 2.029(5) . ?
Cu1 N2 2.019(5) . ?
Cu1 N1 2.093(6) . ?
Cu1 N4 2.112(4) . ?
Cu2 N6 2.045(6) . ?
Cu2 N7 2.056(5) . ?
Cu2 N8 2.072(5) . ?
Cu2 N5 2.115(6) . ?
Cl1 O3 1.419(5) . ?
Cl1 O4 1.427(5) . ?
Cl1 O1 1.432(5) . ?
Cl1 O2 1.444(6) . ?
Cl2 O6 1.336(8) . ?
Cl2 O5 1.367(9) . ?
Cl2 O8 1.369(7) . ?
Cl2 O7 1.414(8) . ?
S1 C12 1.749(7) . ?
S1 C13 1.815(7) . ?
S2 C25 1.763(6) . ?
S2 C26 1.804(7) . ?
S4 C51 1.761(6) . ?
S4 C52 1.790(7) . ?
S3 C39 1.755(8) . ?
S3 C38 1.792(7) . ?
N4 C19 1.269(8) . ?
N4 C20 1.426(7) . ?
C48 C49 1.366(11) . ?
C48 C47 1.404(10) . ?
C34 C33 1.332(9) . ?
C34 C35 1.384(9) . ?
C46 C51 1.402(9) . ?
C46 C47 1.405(9) . ?
C46 N8 1.416(7) . ?
N8 C45 1.272(8) . ?
C51 C50 1.394(8) . ?
N5 C27 1.316(9) . ?
N5 C31 1.349(8) . ?
N2 C6 1.280(8) . ?
N2 C7 1.421(8) . ?
C8 C7 1.368(9) . ?
C8 C9 1.395(10) . ?
C45 C44 1.481(8) . ?
N3 C14 1.338(8) . ?
N3 C18 1.350(7) . ?
C7 C12 1.424(9) . ?
C24 C23 1.370(9) . ?
C24 C25 1.406(9) . ?
C20 C21 1.384(8) . ?
C20 C25 1.402(8) . ?
C16 C15 1.368(9) . ?
C16 C17 1.380(9) . ?
C23 C22 1.385(9) . ?
C49 C50 1.392(10) . ?
C12 C11 1.394(9) . ?
N1 C1 1.323(9) . ?
N1 C5 1.320(8) . ?
N7 C44 1.347(8) . ?
N7 C40 1.354(8) . ?
C10 C11 1.359(11) . ?
C10 C9 1.389(12) . ?
C21 C22 1.374(9) . ?
C15 C14 1.388(9) . ?
C44 C43 1.375(10) . ?
C17 C18 1.373(8) . ?
C35 C36 1.390(11) . ?
N6 C32 1.287(9) . ?
N6 C33 1.428(8) . ?
C31 C30 1.393(11) . ?
C31 C32 1.435(9) . ?
C38 C33 1.369(10) . ?
C38 C37 1.383(10) . ?
C36 C37 1.402(11) . ?
C6 C5 1.460(10) . ?
C43 C42 1.413(10) . ?
C41 C40 1.371(11) . ?
C41 C42 1.357(11) . ?
C18 C19 1.475(8) . ?
C1 C2 1.382(10) . ?
C5 C4 1.390(10) . ?
C4 C3 1.367(11) . ?
C2 C3 1.383(12) . ?
C27 C28 1.385(11) . ?
C30 C29 1.357(12) . ?
C28 C29 1.355(12) . ?

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
N3 Cu1 N2 138.7(2) . . ?
N3 Cu1 N1 106.3(2) . . ?
N2 Cu1 N1 80.7(2) . . ?
N3 Cu1 N4 80.86(18) . . ?
N2 Cu1 N4 135.02(19) . . ?
N1 Cu1 N4 112.8(2) . . ?
N6 Cu2 N7 143.4(2) . . ?
N6 Cu2 N8 135.1(2) . . ?
N7 Cu2 N8 79.6(2) . . ?
N6 Cu2 N5 79.3(2) . . ?
N7 Cu2 N5 105.0(2) . . ?
N8 Cu2 N5 106.0(2) . . ?
O3 Cl1 O4 110.1(3) . . ?
O3 Cl1 O1 109.0(3) . . ?
O4 Cl1 O1 111.0(3) . . ?
O3 Cl1 O2 109.1(4) . . ?
O4 Cl1 O2 109.4(3) . . ?
O1 Cl1 O2 108.2(4) . . ?
O6 Cl2 O5 114.1(10) . . ?
O6 Cl2 O8 119.6(7) . . ?
O5 Cl2 O8 106.1(8) . . ?
O6 Cl2 O7 102.5(6) . . ?
O5 Cl2 O7 109.3(8) . . ?
O8 Cl2 O7 104.4(6) . . ?
C12 S1 C13 103.1(3) . . ?
C25 S2 C26 101.7(3) . . ?
C51 S4 C52 102.9(3) . . ?
C39 S3 C38 102.0(4) . . ?
C19 N4 C20 117.1(5) . . ?
C19 N4 Cu1 109.5(4) . . ?
C20 N4 Cu1 132.6(4) . . ?
C49 C48 C47 121.0(7) . . ?
C33 C34 C35 127.0(7) . . ?
C51 C46 C47 121.3(6) . . ?
C51 C46 N8 116.8(5) . . ?
C47 C46 N8 121.9(6) . . ?
C45 N8 C46 118.6(5) . . ?
C45 N8 Cu2 111.5(4) . . ?
C46 N8 Cu2 128.8(4) . . ?
C50 C51 C46 119.0(6) . . ?
C50 C51 S4 124.7(5) . . ?
C46 C51 S4 116.2(4) . . ?
C27 N5 C31 117.4(6) . . ?
C27 N5 Cu2 131.1(5) . . ?
C31 N5 Cu2 111.5(4) . . ?
C6 N2 C7 117.2(5) . . ?
C6 N2 Cu1 112.5(4) . . ?
C7 N2 Cu1 129.4(4) . . ?
C7 C8 C9 120.7(7) . . ?
N8 C45 C44 118.1(5) . . ?
C14 N3 C18 116.8(5) . . ?
C14 N3 Cu1 129.6(4) . . ?
C18 N3 Cu1 112.7(4) . . ?
C8 C7 N2 120.9(6) . . ?
C8 C7 C12 120.8(6) . . ?
N2 C7 C12 118.3(6) . . ?
C23 C24 C25 119.6(6) . . ?
C21 C20 C25 120.4(6) . . ?
C21 C20 N4 121.1(5) . . ?
C25 C20 N4 118.5(5) . . ?
C15 C16 C17 118.3(6) . . ?
C24 C23 C22 121.0(6) . . ?
C48 C49 C50 121.0(6) . . ?
C11 C12 C7 116.9(6) . . ?
C11 C12 S1 125.9(5) . . ?
C7 C12 S1 117.1(5) . . ?
C1 N1 C5 117.8(6) . . ?
C1 N1 Cu1 130.5(5) . . ?
C5 N1 Cu1 111.3(4) . . ?
C44 N7 C40 116.6(6) . . ?
C44 N7 Cu2 111.1(4) . . ?
C40 N7 Cu2 131.1(5) . . ?
C11 C10 C9 120.7(6) . . ?
C22 C21 C20 119.8(6) . . ?
C48 C47 C46 117.8(7) . . ?
C20 C25 C24 118.9(6) . . ?
C20 C25 S2 117.9(5) . . ?
C24 C25 S2 123.1(5) . . ?
C16 C15 C14 119.8(6) . . ?
N7 C44 C43 124.1(6) . . ?
N7 C44 C45 114.6(5) . . ?
C43 C44 C45 121.2(6) . . ?
C18 C17 C16 119.0(6) . . ?
C34 C35 C36 114.0(7) . . ?
C32 N6 C33 118.8(6) . . ?
C32 N6 Cu2 113.9(4) . . ?
C33 N6 Cu2 126.7(5) . . ?
C10 C11 C12 122.1(7) . . ?
N5 C31 C30 122.0(6) . . ?
N5 C31 C32 115.4(6) . . ?
C30 C31 C32 122.4(6) . . ?
C33 C38 C37 121.2(7) . . ?
C33 C38 S3 117.0(5) . . ?
C37 C38 S3 121.9(6) . . ?
C49 C50 C51 119.8(6) . . ?
C35 C36 C37 121.9(7) . . ?
C34 C33 C38 117.2(6) . . ?
C34 C33 N6 123.1(6) . . ?
C38 C33 N6 119.7(6) . . ?
C10 C9 C8 118.8(7) . . ?
N2 C6 C5 119.8(6) . . ?
N3 C14 C15 122.5(6) . . ?
C44 C43 C42 117.2(7) . . ?
C40 C41 C42 119.4(7) . . ?
N3 C18 C17 123.5(5) . . ?
N3 C18 C19 114.2(5) . . ?
C17 C18 C19 122.2(5) . . ?
N1 C1 C2 122.3(7) . . ?
N1 C5 C4 123.3(6) . . ?
N1 C5 C6 115.2(6) . . ?
C4 C5 C6 121.5(6) . . ?
N6 C32 C31 119.7(6) . . ?
C38 C37 C36 118.5(7) . . ?
N4 C19 C18 121.0(5) . . ?
C3 C4 C5 119.2(7) . . ?
C21 C22 C23 120.3(6) . . ?
C3 C2 C1 120.1(7) . . ?
N5 C27 C28 123.3(7) . . ?
C41 C42 C43 119.5(7) . . ?
C29 C30 C31 118.8(7) . . ?
C29 C28 C27 118.9(7) . . ?
C4 C3 C2 117.2(7) . . ?
N7 C40 C41 123.2(7) . . ?
C28 C29 C30 119.6(7) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.125
