# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H40 Cu1.50 N6 O33 S4'
_chemical_formula_weight         1572.51

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.0111(11)
_cell_length_b                   17.6763(12)
_cell_length_c                   20.7596(15)
_cell_angle_alpha                70.1290(10)
_cell_angle_beta                 70.3930(10)
_cell_angle_gamma                89.5450(10)
_cell_volume                     5490.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1603
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      193(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  ?
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            39319
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             19243
_reflns_number_gt                9901
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 Large water inside the channels and weak diffraction quality are responsible for the relatively high value of agreement factor R1.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1803P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         19243
_refine_ls_number_parameters     922
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.2774
_refine_ls_wR_factor_gt          0.2537
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_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 -0.23663(3) 0.26298(3) 0.46749(4) 0.0615(2) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 1.0000 0.0904(4) Uani 1 2 d S . .
S1 S -0.11510(10) -0.02192(11) 0.75260(10) 0.0862(5) Uani 1 1 d . . .
S2 S 0.30674(15) -0.08387(11) 0.77145(11) 0.0989(6) Uani 1 1 d . . .
S3 S 0.41323(13) 0.32455(12) 0.75116(10) 0.0912(5) Uani 1 1 d . . .
S4A S -0.0060(2) 0.3292(2) 0.79170(18) 0.0825(13) Uiso 0.564(6) 1 d PD A 1
O11A O 0.0336(6) 0.2734(9) 0.8323(5) 0.163(5) Uani 0.564(6) 1 d PD A 1
S4B S -0.0374(3) 0.3740(4) 0.7704(3) 0.100(2) Uiso 0.436(6) 1 d PD A 2
O11B O -0.0698(15) 0.4331(12) 0.7491(9) 0.240(12) Uani 0.436(6) 1 d PD A 2
C1 C 0.0243(3) 0.1772(3) 0.5862(3) 0.0502(11) Uani 1 1 d . . .
C2 C -0.0398(3) 0.1245(3) 0.6458(3) 0.0567(12) Uani 1 1 d . . .
H2 H -0.0908 0.1447 0.6654 0.068 Uiso 1 1 calc R . .
C3 C -0.0326(3) 0.0448(3) 0.6774(3) 0.0600(13) Uani 1 1 d . . .
C4 C 0.0410(3) 0.0139(3) 0.6473(3) 0.0574(12) Uani 1 1 d . . .
H4 H 0.0452 -0.0423 0.6678 0.069 Uiso 1 1 calc R . .
C5 C 0.1077(3) 0.0634(3) 0.5882(3) 0.0455(11) Uani 1 1 d . . .
C6 C 0.0992(3) 0.1453(3) 0.5580(3) 0.0476(11) Uani 1 1 d . . .
C7 C 0.1891(3) 0.0300(3) 0.5581(3) 0.0515(11) Uani 1 1 d . . .
H7A H 0.2140 0.0587 0.5044 0.062 Uiso 1 1 calc R . .
H7B H 0.1766 -0.0282 0.5674 0.062 Uiso 1 1 calc R . .
C8 C 0.2523(3) 0.0398(2) 0.5929(3) 0.0471(11) Uani 1 1 d . . .
C9 C 0.2502(3) -0.0163(3) 0.6581(3) 0.0538(12) Uani 1 1 d . . .
H9 H 0.2081 -0.0616 0.6819 0.065 Uiso 1 1 calc R . .
C10 C 0.3072(3) -0.0089(3) 0.6901(3) 0.0567(12) Uani 1 1 d . . .
C11 C 0.3684(3) 0.0592(3) 0.6559(3) 0.0579(13) Uani 1 1 d . . .
H11 H 0.4077 0.0652 0.6778 0.069 Uiso 1 1 calc R . .
C12 C 0.3715(3) 0.1165(3) 0.5915(3) 0.0519(12) Uani 1 1 d . . .
C13 C 0.3142(3) 0.1075(3) 0.5578(3) 0.0544(12) Uani 1 1 d . . .
C14 C 0.4374(3) 0.1910(3) 0.5561(3) 0.0606(13) Uani 1 1 d . . .
H14A H 0.4896 0.1756 0.5658 0.073 Uiso 1 1 calc R . .
H14B H 0.4510 0.2124 0.5025 0.073 Uiso 1 1 calc R . .
C15 C 0.4035(3) 0.2562(3) 0.5876(3) 0.0535(12) Uani 1 1 d . . .
C16 C 0.4193(3) 0.2608(3) 0.6483(3) 0.0615(13) Uani 1 1 d . . .
H16 H 0.4516 0.2232 0.6698 0.074 Uiso 1 1 calc R . .
C17 C 0.3892(3) 0.3178(3) 0.6765(3) 0.0628(13) Uani 1 1 d . . .
C18 C 0.3391(3) 0.3722(3) 0.6483(3) 0.0629(13) Uani 1 1 d . . .
H18 H 0.3182 0.4116 0.6695 0.076 Uiso 1 1 calc R . .
C19 C 0.3195(3) 0.3692(3) 0.5892(3) 0.0519(11) Uani 1 1 d . . .
C20 C 0.3527(3) 0.3119(3) 0.5581(3) 0.0481(11) Uani 1 1 d . . .
C21 C 0.2631(3) 0.4266(3) 0.5592(3) 0.0604(13) Uani 1 1 d . . .
H21A H 0.2819 0.4410 0.5055 0.072 Uiso 1 1 calc R . .
H21B H 0.2674 0.4771 0.5692 0.072 Uiso 1 1 calc R . .
C22 C 0.1715(3) 0.3877(3) 0.5943(3) 0.0527(12) Uani 1 1 d . . .
C23 C 0.1242(3) 0.3854(3) 0.6620(3) 0.0713(15) Uani 1 1 d . A .
H23 H 0.1473 0.4109 0.6862 0.086 Uiso 1 1 calc R . .
C24 C 0.0428(4) 0.3466(4) 0.6968(3) 0.0808(17) Uani 1 1 d . . .
C25 C 0.0076(3) 0.3119(3) 0.6595(4) 0.0777(17) Uani 1 1 d . A .
H25 H -0.0491 0.2875 0.6819 0.093 Uiso 1 1 calc R . .
C26 C 0.0553(3) 0.3130(3) 0.5902(3) 0.0518(12) Uani 1 1 d . . .
C27 C 0.1369(3) 0.3513(3) 0.5578(3) 0.0537(12) Uani 1 1 d . A .
C28 C 0.0170(3) 0.2667(3) 0.5559(3) 0.0578(13) Uani 1 1 d . A .
H28A H -0.0430 0.2749 0.5661 0.069 Uiso 1 1 calc R . .
H28B H 0.0463 0.2879 0.5021 0.069 Uiso 1 1 calc R . .
C29 C 0.0779(4) 0.0651(4) 0.8007(4) 0.098(2) Uani 1 1 d . . .
H29 H 0.0276 0.0350 0.8080 0.117 Uiso 1 1 calc R . .
C30 C 0.1166(4) 0.1266(4) 0.7368(3) 0.0841(18) Uani 1 1 d . . .
H30 H 0.0949 0.1382 0.6984 0.101 Uiso 1 1 calc R . .
C31 C 0.1867(4) 0.1723(4) 0.7272(3) 0.0812(17) Uani 1 1 d . . .
H31 H 0.2155 0.2136 0.6812 0.097 Uiso 1 1 calc R . .
C32 C 0.2148(4) 0.1589(5) 0.7825(4) 0.107(2) Uani 1 1 d . . .
H32 H 0.2595 0.1954 0.7768 0.128 Uiso 1 1 calc R . .
C33 C 0.1815(4) 0.0941(5) 0.8474(4) 0.101(2) Uani 1 1 d . . .
N2 N 0.1599(3) 0.0684(4) 0.9752(3) 0.141(3) Uani 1 1 d G . .
C34 C 0.2132(3) 0.0702(4) 0.9084(2) 0.116(2) Uani 1 1 d G . .
C35 C 0.3019(3) 0.0572(5) 0.8925(3) 0.136(3) Uani 1 1 d G . .
H35 H 0.3400 0.0669 0.8442 0.163 Uiso 1 1 calc R . .
C36 C 0.3235(3) 0.0325(5) 0.9471(4) 0.340(14) Uani 1 1 d G . .
H36 H 0.3755 0.0107 0.9428 0.408 Uiso 1 1 calc R . .
C37 C 0.2643(5) 0.0368(5) 1.0263(3) 0.237(8) Uani 1 1 d G . .
H37 H 0.2862 0.0329 1.0638 0.284 Uiso 1 1 calc R . .
C38 C 0.1897(4) 0.0453(4) 1.0346(2) 0.161(4) Uani 1 1 d G . .
H38 H 0.1508 0.0361 1.0825 0.193 Uiso 1 1 calc R . .
C39 C -0.4225(3) 0.3783(3) 0.4261(3) 0.0576(13) Uani 1 1 d . . .
H39 H -0.4165 0.3633 0.3851 0.069 Uiso 1 1 calc R . .
C40 C -0.4664(3) 0.4426(3) 0.4352(3) 0.0538(12) Uani 1 1 d . . .
H40 H -0.4902 0.4713 0.3999 0.065 Uiso 1 1 calc R . .
C41 C -0.4766(2) 0.4660(2) 0.4939(2) 0.0428(10) Uani 1 1 d . . .
C42 C -0.4398(2) 0.4214(2) 0.5447(3) 0.0480(11) Uani 1 1 d . . .
H42 H -0.4450 0.4354 0.5862 0.058 Uiso 1 1 calc R . .
C43 C -0.3960(3) 0.3575(3) 0.5345(3) 0.0547(13) Uani 1 1 d . . .
H43 H -0.3714 0.3278 0.5689 0.066 Uiso 1 1 calc R . .
C44 C -0.1726(3) 0.4151(3) 0.5315(3) 0.0588(14) Uani 1 1 d . . .
H44 H -0.2268 0.3954 0.5680 0.071 Uiso 1 1 calc R . .
C45 C -0.1141(3) 0.4520(3) 0.5467(3) 0.0579(13) Uani 1 1 d . . .
H45 H -0.1281 0.4592 0.5923 0.070 Uiso 1 1 calc R . .
C46 C -0.0319(3) 0.4796(2) 0.4927(3) 0.0550(13) Uani 1 1 d . . .
C47 C -0.0169(3) 0.4637(3) 0.4299(3) 0.0649(15) Uani 1 1 d . . .
H47 H 0.0375 0.4786 0.3931 0.078 Uiso 1 1 calc R . .
C48 C -0.0797(3) 0.4264(3) 0.4192(3) 0.0706(16) Uani 1 1 d . . .
H48 H -0.0673 0.4153 0.3754 0.085 Uiso 1 1 calc R . .
C49 C -0.0179(3) 0.1791(3) 0.4258(3) 0.0590(13) Uani 1 1 d . . .
H49 H 0.0090 0.2269 0.3849 0.071 Uiso 1 1 calc R . .
C50 C 0.0190(3) 0.1083(3) 0.4335(3) 0.0581(13) Uani 1 1 d . . .
H50 H 0.0710 0.1074 0.3975 0.070 Uiso 1 1 calc R . .
C51 C -0.0195(3) 0.0381(3) 0.4936(3) 0.0464(11) Uani 1 1 d . . .
C52 C -0.0960(3) 0.0440(3) 0.5430(3) 0.0525(12) Uani 1 1 d . . .
H52 H -0.1250 -0.0025 0.5846 0.063 Uiso 1 1 calc R . .
C53 C -0.1301(3) 0.1154(3) 0.5327(3) 0.0542(13) Uani 1 1 d . . .
H53 H -0.1825 0.1178 0.5673 0.065 Uiso 1 1 calc R . .
C54 C -0.3514(3) 0.0584(3) 0.5313(3) 0.0584(14) Uani 1 1 d . . .
H54 H -0.3254 0.0475 0.5670 0.070 Uiso 1 1 calc R . .
C55 C -0.4233(3) 0.0101(3) 0.5457(3) 0.0560(12) Uani 1 1 d . . .
H55 H -0.4459 -0.0344 0.5906 0.067 Uiso 1 1 calc R . .
C56 C -0.4627(2) 0.0270(3) 0.4938(3) 0.0472(12) Uani 1 1 d . . .
C57 C -0.4268(3) 0.0937(3) 0.4302(3) 0.0508(12) Uani 1 1 d . . .
H57 H -0.4524 0.1080 0.3941 0.061 Uiso 1 1 calc R . .
C58 C -0.3546(3) 0.1396(3) 0.4181(3) 0.0532(12) Uani 1 1 d . . .
H58 H -0.3311 0.1852 0.3741 0.064 Uiso 1 1 calc R . .
N1 N 0.1111(4) 0.0463(3) 0.8545(3) 0.0954(16) Uani 1 1 d . . .
N3 N -0.3882(2) 0.3373(2) 0.4760(2) 0.0497(10) Uani 1 1 d . . .
N4 N -0.1561(2) 0.4060(2) 0.4678(3) 0.0519(10) Uani 1 1 d . . .
N5 N -0.0917(2) 0.1807(2) 0.4758(3) 0.0525(10) Uani 1 1 d . . .
N6 N -0.3181(2) 0.1202(2) 0.4678(2) 0.0473(10) Uani 1 1 d . . .
O1 O -0.1769(5) 0.0234(5) 0.7752(5) 0.259(6) Uani 1 1 d . . .
O2 O -0.1395(4) -0.0819(4) 0.7310(3) 0.156(2) Uani 1 1 d . . .
O3 O -0.0843(4) -0.0559(4) 0.8090(3) 0.153(2) Uani 1 1 d . . .
O4 O 0.2446(6) -0.0760(5) 0.8231(3) 0.243(6) Uani 1 1 d . . .
O5 O 0.2910(9) -0.1562(3) 0.7671(5) 0.295(7) Uani 1 1 d . . .
O6 O 0.3792(7) -0.0761(7) 0.7796(6) 0.353(9) Uani 1 1 d . . .
O7 O 0.3544(6) 0.2811(7) 0.8113(3) 0.279(6) Uani 1 1 d . . .
O8 O 0.4863(6) 0.2837(7) 0.7521(5) 0.238(5) Uani 1 1 d . . .
O9 O 0.4470(6) 0.3990(5) 0.7335(4) 0.215(4) Uani 1 1 d . . .
O10 O -0.0942(4) 0.3027(4) 0.8119(3) 0.162(2) Uani 1 1 d D . .
O12 O 0.0166(6) 0.3944(7) 0.8040(5) 0.238(5) Uani 1 1 d D . .
O13 O 0.16324(19) 0.19551(19) 0.49932(18) 0.0578(8) Uani 1 1 d . . .
O14 O 0.3168(2) 0.1645(2) 0.4949(2) 0.0874(12) Uani 1 1 d . . .
O15 O 0.3365(2) 0.3097(2) 0.49952(19) 0.0638(9) Uani 1 1 d . . .
O16 O 0.1824(2) 0.3542(3) 0.4897(2) 0.0979(14) Uani 1 1 d . . .
O17 O 0.0755(3) -0.0212(4) 0.9156(3) 0.1208(17) Uani 1 1 d . . .
O18 O 0.0869(3) 0.0865(4) 0.9838(3) 0.1262(19) Uani 1 1 d . . .
O19 O -0.34995(17) 0.27416(17) 0.4677(2) 0.0618(9) Uani 1 1 d . . .
O20 O -0.21833(18) 0.37680(17) 0.4532(2) 0.0625(9) Uani 1 1 d . . .
O21 O -0.12286(18) 0.25257(17) 0.4660(2) 0.0654(10) Uani 1 1 d . . .
O22 O -0.24371(16) 0.16014(17) 0.45408(19) 0.0565(9) Uani 1 1 d . . .
O23 O -0.1760(5) 0.3189(5) 0.3223(4) 0.197(3) Uani 1 1 d . . .
O24 O -0.2911(2) 0.2096(2) 0.6012(2) 0.0871(12) Uani 1 1 d . . .
O25 O 0.0523(4) -0.1079(3) 1.0700(3) 0.151(2) Uani 1 1 d . . .
O26 O -0.2180(4) 0.2481(5) 0.6892(3) 0.165(2) Uani 1 1 d . . .
O27 O -0.3426(5) 0.3874(6) 0.6731(4) 0.214(4) Uani 1 1 d . . .
O28 O 0.4211(7) 0.1935(7) 0.3595(6) 0.264(5) Uani 1 1 d . . .
O29 O -0.2936(5) -0.0320(6) 0.6713(5) 0.221(4) Uani 1 1 d . . .
O30 O -0.4403(5) 0.1109(6) 0.6975(5) 0.239(4) Uani 1 1 d . . .
O31 O -0.1025(6) 0.2003(5) 0.2961(5) 0.211(3) Uani 1 1 d . . .
O32 O 0.1894(6) -0.1535(6) 0.9784(5) 0.238(4) Uani 1 1 d . . .
O33 O 0.1476(7) 0.2970(6) 0.9980(5) 0.264(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0352(3) 0.0380(3) 0.1426(6) -0.0536(4) -0.0486(4) 0.0147(2)
Cu2 0.0788(7) 0.1064(9) 0.0720(7) -0.0245(6) -0.0163(6) -0.0318(6)
S1 0.0617(10) 0.0901(12) 0.0904(12) -0.0273(10) -0.0115(9) -0.0177(8)
S2 0.1313(17) 0.0779(12) 0.0901(14) -0.0137(10) -0.0587(13) -0.0057(11)
S3 0.1087(14) 0.0914(12) 0.0877(13) -0.0342(10) -0.0498(11) -0.0044(11)
O11A 0.111(7) 0.242(14) 0.099(7) -0.065(8) 0.013(6) -0.077(8)
O11B 0.29(2) 0.181(17) 0.118(13) -0.039(12) 0.078(14) 0.033(17)
C1 0.046(3) 0.048(3) 0.073(3) -0.032(3) -0.031(3) 0.005(2)
C2 0.043(3) 0.057(3) 0.077(4) -0.035(3) -0.020(3) 0.002(2)
C3 0.046(3) 0.065(3) 0.072(3) -0.025(3) -0.022(3) -0.005(2)
C4 0.052(3) 0.044(3) 0.083(4) -0.025(3) -0.030(3) -0.001(2)
C5 0.044(3) 0.040(2) 0.067(3) -0.026(2) -0.030(2) 0.004(2)
C6 0.043(3) 0.048(3) 0.064(3) -0.025(2) -0.029(2) -0.002(2)
C7 0.050(3) 0.037(2) 0.079(3) -0.030(2) -0.027(2) 0.004(2)
C8 0.040(2) 0.031(2) 0.079(3) -0.028(2) -0.024(2) 0.0065(19)
C9 0.052(3) 0.039(3) 0.072(3) -0.026(3) -0.018(3) -0.003(2)
C10 0.073(3) 0.040(3) 0.062(3) -0.020(2) -0.030(3) 0.007(2)
C11 0.050(3) 0.050(3) 0.093(4) -0.037(3) -0.038(3) 0.014(2)
C12 0.047(3) 0.043(3) 0.081(4) -0.036(3) -0.026(3) 0.015(2)
C13 0.043(3) 0.045(3) 0.082(4) -0.029(3) -0.024(3) 0.003(2)
C14 0.033(2) 0.053(3) 0.103(4) -0.038(3) -0.022(3) 0.003(2)
C15 0.036(2) 0.046(3) 0.083(3) -0.031(3) -0.019(2) -0.006(2)
C16 0.053(3) 0.046(3) 0.092(4) -0.024(3) -0.034(3) -0.003(2)
C17 0.057(3) 0.059(3) 0.077(4) -0.027(3) -0.026(3) -0.006(3)
C18 0.060(3) 0.055(3) 0.086(4) -0.041(3) -0.024(3) -0.002(2)
C19 0.043(3) 0.041(3) 0.074(3) -0.026(2) -0.019(2) -0.002(2)
C20 0.040(2) 0.043(3) 0.066(3) -0.026(2) -0.019(2) -0.004(2)
C21 0.050(3) 0.043(3) 0.095(4) -0.034(3) -0.025(3) -0.005(2)
C22 0.049(3) 0.034(2) 0.085(4) -0.031(2) -0.027(3) 0.002(2)
C23 0.061(3) 0.069(4) 0.096(4) -0.049(3) -0.022(3) -0.008(3)
C24 0.074(4) 0.087(4) 0.079(4) -0.045(3) -0.008(3) -0.024(3)
C25 0.054(3) 0.058(3) 0.124(5) -0.048(3) -0.018(3) -0.013(3)
C26 0.043(3) 0.040(3) 0.080(4) -0.029(2) -0.024(3) 0.006(2)
C27 0.047(3) 0.042(3) 0.085(4) -0.032(3) -0.031(3) 0.013(2)
C28 0.044(3) 0.051(3) 0.094(4) -0.033(3) -0.038(3) 0.014(2)
C29 0.110(5) 0.108(5) 0.070(4) -0.019(4) -0.037(4) -0.042(4)
C30 0.113(5) 0.077(4) 0.068(4) -0.029(4) -0.036(4) 0.011(4)
C31 0.090(4) 0.069(4) 0.069(4) -0.019(3) -0.014(3) -0.009(3)
C32 0.097(5) 0.136(6) 0.055(4) -0.018(4) -0.003(4) -0.062(4)
C33 0.076(4) 0.134(6) 0.095(5) -0.042(5) -0.030(4) -0.021(4)
N2 0.137(6) 0.242(9) 0.040(3) -0.053(4) -0.025(4) 0.050(6)
C34 0.115(6) 0.131(7) 0.109(6) -0.039(5) -0.052(5) -0.007(5)
C35 0.109(6) 0.228(10) 0.106(6) -0.076(6) -0.067(5) 0.014(6)
C36 0.108(9) 0.73(5) 0.230(16) -0.28(2) -0.016(10) 0.014(15)
C37 0.190(12) 0.278(16) 0.236(15) 0.002(11) -0.162(12) -0.058(11)
C38 0.161(9) 0.200(10) 0.097(6) 0.000(6) -0.068(6) -0.058(8)
C39 0.045(3) 0.051(3) 0.098(4) -0.044(3) -0.034(3) 0.013(2)
C40 0.050(3) 0.046(3) 0.085(4) -0.036(3) -0.035(3) 0.020(2)
C41 0.031(2) 0.032(2) 0.076(3) -0.026(2) -0.025(2) 0.0080(17)
C42 0.034(2) 0.041(2) 0.085(3) -0.037(2) -0.026(2) 0.0085(19)
C43 0.036(2) 0.035(2) 0.110(4) -0.032(3) -0.041(3) 0.0119(19)
C44 0.030(2) 0.041(3) 0.108(4) -0.028(3) -0.026(3) 0.0023(19)
C45 0.032(2) 0.051(3) 0.100(4) -0.038(3) -0.025(3) -0.003(2)
C46 0.033(2) 0.026(2) 0.119(4) -0.032(3) -0.037(3) 0.0075(18)
C47 0.043(3) 0.056(3) 0.120(5) -0.058(3) -0.031(3) 0.002(2)
C48 0.050(3) 0.068(3) 0.122(5) -0.066(3) -0.033(3) 0.007(3)
C49 0.044(3) 0.041(3) 0.104(4) -0.032(3) -0.036(3) 0.011(2)
C50 0.044(3) 0.047(3) 0.100(4) -0.042(3) -0.031(3) 0.015(2)
C51 0.040(2) 0.042(3) 0.084(3) -0.038(3) -0.040(2) 0.012(2)
C52 0.036(2) 0.045(3) 0.095(4) -0.035(3) -0.036(3) 0.011(2)
C53 0.031(2) 0.048(3) 0.105(4) -0.042(3) -0.036(3) 0.014(2)
C54 0.048(3) 0.051(3) 0.109(4) -0.046(3) -0.050(3) 0.013(2)
C55 0.047(3) 0.044(3) 0.093(4) -0.029(3) -0.038(3) 0.001(2)
C56 0.030(2) 0.045(3) 0.090(4) -0.045(3) -0.028(2) 0.009(2)
C57 0.037(2) 0.044(3) 0.084(4) -0.031(3) -0.027(2) 0.005(2)
C58 0.043(3) 0.041(3) 0.091(4) -0.039(3) -0.027(3) 0.008(2)
N1 0.097(4) 0.092(4) 0.091(4) -0.028(3) -0.030(3) -0.017(3)
N3 0.0272(18) 0.0324(19) 0.103(3) -0.038(2) -0.026(2) 0.0047(15)
N4 0.031(2) 0.034(2) 0.106(3) -0.040(2) -0.027(2) 0.0024(15)
N5 0.038(2) 0.040(2) 0.108(3) -0.041(2) -0.047(2) 0.0118(18)
N6 0.0301(18) 0.033(2) 0.098(3) -0.038(2) -0.031(2) 0.0112(16)
O1 0.164(7) 0.153(6) 0.249(9) -0.002(6) 0.113(6) 0.006(5)
O2 0.163(5) 0.140(5) 0.120(4) -0.034(4) -0.005(4) -0.099(4)
O3 0.124(4) 0.212(7) 0.092(4) -0.035(4) -0.021(3) -0.067(4)
O4 0.309(11) 0.236(9) 0.078(4) 0.002(5) 0.000(5) 0.164(8)
O5 0.69(2) 0.057(4) 0.206(8) -0.008(4) -0.281(12) -0.005(7)
O6 0.248(10) 0.334(13) 0.355(13) 0.166(11) -0.249(11) -0.076(9)
O7 0.261(9) 0.453(14) 0.071(4) -0.044(6) -0.041(5) -0.214(10)
O8 0.272(10) 0.339(12) 0.283(10) -0.207(10) -0.226(9) 0.173(10)
O9 0.358(11) 0.175(7) 0.144(5) -0.036(5) -0.148(6) -0.095(7)
O10 0.153(6) 0.179(6) 0.113(4) -0.061(4) 0.011(4) -0.037(5)
O12 0.277(10) 0.290(11) 0.181(7) -0.184(8) -0.020(7) -0.042(8)
O13 0.053(2) 0.052(2) 0.069(2) -0.0245(17) -0.0202(17) 0.0005(16)
O14 0.092(3) 0.069(3) 0.088(3) 0.004(2) -0.047(2) -0.031(2)
O15 0.060(2) 0.064(2) 0.084(2) -0.0414(19) -0.0324(19) 0.0110(17)
O16 0.060(2) 0.137(4) 0.106(3) -0.082(3) -0.001(2) -0.024(2)
O17 0.100(4) 0.150(5) 0.075(3) -0.004(3) -0.021(3) -0.017(3)
O18 0.097(4) 0.190(6) 0.076(3) -0.047(3) -0.010(3) -0.028(4)
O19 0.0378(16) 0.0350(16) 0.140(3) -0.0516(19) -0.0448(19) 0.0171(13)
O20 0.0414(17) 0.0386(17) 0.135(3) -0.0435(19) -0.0526(19) 0.0099(14)
O21 0.0405(17) 0.0382(17) 0.153(3) -0.053(2) -0.059(2) 0.0183(14)
O22 0.0271(14) 0.0419(17) 0.122(3) -0.0495(18) -0.0318(17) 0.0061(12)
O23 0.213(8) 0.181(7) 0.182(7) -0.067(6) -0.050(6) -0.026(6)
O24 0.088(3) 0.070(3) 0.111(3) -0.039(2) -0.038(2) 0.023(2)
O25 0.183(6) 0.116(4) 0.134(5) -0.019(4) -0.057(4) -0.040(4)
O26 0.116(4) 0.245(8) 0.153(5) -0.089(5) -0.053(4) 0.026(5)
O27 0.152(6) 0.317(11) 0.177(7) -0.102(7) -0.049(5) -0.010(6)
O28 0.280(11) 0.246(10) 0.229(10) -0.047(8) -0.084(8) 0.066(9)
O29 0.139(6) 0.263(10) 0.211(8) -0.015(7) -0.072(5) -0.012(6)
O30 0.156(7) 0.296(11) 0.229(8) -0.013(8) -0.104(6) -0.010(7)
O31 0.237(9) 0.168(7) 0.229(8) -0.040(6) -0.116(7) -0.003(6)
O32 0.242(10) 0.246(10) 0.179(7) -0.047(7) -0.047(7) 0.031(7)
O33 0.270(10) 0.264(11) 0.217(9) -0.142(8) 0.023(7) -0.052(8)

_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 O21 1.933(3) . ?
Cu1 O19 1.935(3) . ?
Cu1 O22 1.941(3) . ?
Cu1 O20 1.943(3) . ?
Cu2 O17 1.946(5) 2_557 ?
Cu2 O17 1.946(5) . ?
Cu2 O18 1.996(5) . ?
Cu2 O18 1.996(5) 2_557 ?
Cu2 O25 2.345(6) . ?
Cu2 O25 2.345(6) 2_557 ?
S1 O1 1.370(7) . ?
S1 O3 1.391(6) . ?
S1 O2 1.396(5) . ?
S1 C3 1.761(5) . ?
S2 O4 1.274(6) . ?
S2 O6 1.314(8) . ?
S2 O5 1.347(6) . ?
S2 C10 1.754(5) . ?
S3 O7 1.293(7) . ?
S3 O9 1.319(6) . ?
S3 O8 1.435(7) . ?
S3 C17 1.771(5) . ?
S4A O12 1.348(8) . ?
S4A O11A 1.395(14) . ?
S4A O10 1.449(7) . ?
S4A C24 1.777(7) . ?
S4B O11B 1.20(2) . ?
S4B O10 1.410(7) . ?
S4B O12 1.437(10) . ?
S4B C24 1.877(8) . ?
C1 C2 1.384(6) . ?
C1 C6 1.413(6) . ?
C1 C28 1.513(6) . ?
C2 C3 1.363(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(7) . ?
C4 C5 1.383(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(6) . ?
C5 C7 1.521(6) . ?
C6 O13 1.360(5) . ?
C7 C8 1.523(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.367(6) . ?
C8 C13 1.409(6) . ?
C9 C10 1.377(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.408(7) . ?
C11 C12 1.360(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.416(6) . ?
C12 C14 1.530(6) . ?
C13 O14 1.336(6) . ?
C14 C15 1.528(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.401(7) . ?
C15 C20 1.423(6) . ?
C16 C17 1.346(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(7) . ?
C18 C19 1.391(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(6) . ?
C19 C21 1.516(6) . ?
C20 O15 1.347(5) . ?
C21 C22 1.532(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.352(7) . ?
C22 C27 1.403(6) . ?
C23 C24 1.384(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(7) . ?
C25 C26 1.388(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(6) . ?
C26 C28 1.522(6) . ?
C27 O16 1.349(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.349(8) . ?
C29 N1 1.360(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.363(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.336(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(9) . ?
C32 H32 0.9500 . ?
C33 N1 1.407(8) . ?
C33 C34 1.471(8) . ?
N2 O18 1.250(6) . ?
N2 C34 1.3677 . ?
N2 C38 1.4199 . ?
C34 C35 1.4667 . ?
C35 C36 1.2456 . ?
C35 H35 0.9500 . ?
C36 C37 1.6425 . ?
C36 H36 0.9500 . ?
C37 C38 1.2390 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 N3 1.352(6) . ?
C39 C40 1.387(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.413(6) . ?
C41 C41 1.482(7) 2_466 ?
C42 C43 1.386(5) . ?
C42 H42 0.9500 . ?
C43 N3 1.343(6) . ?
C43 H43 0.9500 . ?
C44 N4 1.324(6) . ?
C44 C45 1.368(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.427(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.367(7) . ?
C46 C46 1.476(8) 2_566 ?
C47 C48 1.376(6) . ?
C47 H47 0.9500 . ?
C48 N4 1.310(6) . ?
C48 H48 0.9500 . ?
C49 N5 1.341(6) . ?
C49 C50 1.380(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.392(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(6) . ?
C51 C51 1.481(8) 2_556 ?
C52 C53 1.365(6) . ?
C52 H52 0.9500 . ?
C53 N5 1.312(6) . ?
C53 H53 0.9500 . ?
C54 N6 1.335(6) . ?
C54 C55 1.383(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.402(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.385(6) . ?
C56 C56 1.488(7) 2_456 ?
C57 C58 1.378(6) . ?
C57 H57 0.9500 . ?
C58 N6 1.325(6) . ?
C58 H58 0.9500 . ?
N1 O17 1.367(7) . ?
N3 O19 1.320(4) . ?
N4 O20 1.345(4) . ?
N5 O21 1.350(4) . ?
N6 O22 1.348(4) . ?

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
O21 Cu1 O19 179.29(17) . . ?
O21 Cu1 O22 90.92(11) . . ?
O19 Cu1 O22 89.12(11) . . ?
O21 Cu1 O20 88.88(11) . . ?
O19 Cu1 O20 90.90(11) . . ?
O22 Cu1 O20 165.04(16) . . ?
O17 Cu2 O17 180.000(1) 2_557 . ?
O17 Cu2 O18 90.7(2) 2_557 . ?
O17 Cu2 O18 89.3(2) . . ?
O17 Cu2 O18 89.3(2) 2_557 2_557 ?
O17 Cu2 O18 90.7(2) . 2_557 ?
O18 Cu2 O18 180.000(1) . 2_557 ?
O17 Cu2 O25 94.3(2) 2_557 . ?
O17 Cu2 O25 85.7(2) . . ?
O18 Cu2 O25 96.2(2) . . ?
O18 Cu2 O25 83.8(2) 2_557 . ?
O17 Cu2 O25 85.7(2) 2_557 2_557 ?
O17 Cu2 O25 94.3(2) . 2_557 ?
O18 Cu2 O25 83.8(2) . 2_557 ?
O18 Cu2 O25 96.2(2) 2_557 2_557 ?
O25 Cu2 O25 180.0(3) . 2_557 ?
O1 S1 O3 107.8(6) . . ?
O1 S1 O2 115.2(6) . . ?
O3 S1 O2 110.5(4) . . ?
O1 S1 C3 107.6(3) . . ?
O3 S1 C3 107.5(3) . . ?
O2 S1 C3 108.0(3) . . ?
O4 S2 O6 113.3(9) . . ?
O4 S2 O5 107.4(8) . . ?
O6 S2 O5 112.1(8) . . ?
O4 S2 C10 106.6(4) . . ?
O6 S2 C10 109.8(4) . . ?
O5 S2 C10 107.3(3) . . ?
O7 S3 O9 127.6(6) . . ?
O7 S3 O8 104.5(7) . . ?
O9 S3 O8 98.6(6) . . ?
O7 S3 C17 108.5(3) . . ?
O9 S3 C17 108.9(3) . . ?
O8 S3 C17 106.5(3) . . ?
O12 S4A O11A 97.6(7) . . ?
O12 S4A O10 120.0(6) . . ?
O11A S4A O10 113.1(5) . . ?
O12 S4A C24 108.2(5) . . ?
O11A S4A C24 110.6(5) . . ?
O10 S4A C24 107.1(4) . . ?
O11B S4B O10 114.0(13) . . ?
O11B S4B O12 107.1(14) . . ?
O10 S4B O12 116.6(6) . . ?
O11B S4B C24 115.2(8) . . ?
O10 S4B C24 103.8(5) . . ?
O12 S4B C24 99.4(5) . . ?
C2 C1 C6 117.5(4) . . ?
C2 C1 C28 121.2(4) . . ?
C6 C1 C28 121.2(4) . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 S1 122.0(4) . . ?
C4 C3 S1 118.8(4) . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 C7 120.8(4) . . ?
C6 C5 C7 120.9(4) . . ?
O13 C6 C5 119.8(4) . . ?
O13 C6 C1 118.8(4) . . ?
C5 C6 C1 121.4(4) . . ?
C5 C7 C8 111.8(3) . . ?
C5 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C5 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C13 119.2(4) . . ?
C9 C8 C7 121.1(4) . . ?
C13 C8 C7 119.8(4) . . ?
C8 C9 C10 121.9(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 S2 121.3(4) . . ?
C11 C10 S2 119.4(4) . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 C14 119.3(4) . . ?
C13 C12 C14 120.4(5) . . ?
O14 C13 C8 120.8(4) . . ?
O14 C13 C12 120.1(4) . . ?
C8 C13 C12 119.1(5) . . ?
C15 C14 C12 109.7(4) . . ?
C15 C14 H14A 109.7 . . ?
C12 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C12 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C20 118.0(4) . . ?
C16 C15 C14 120.7(4) . . ?
C20 C15 C14 121.3(4) . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 121.4(5) . . ?
C16 C17 S3 120.0(4) . . ?
C18 C17 S3 118.6(4) . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 118.7(4) . . ?
C18 C19 C21 120.8(4) . . ?
C20 C19 C21 120.4(4) . . ?
O15 C20 C19 119.6(4) . . ?
O15 C20 C15 119.8(4) . . ?
C19 C20 C15 120.6(4) . . ?
C19 C21 C22 110.9(4) . . ?
C19 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C27 119.3(4) . . ?
C23 C22 C21 120.2(4) . . ?
C27 C22 C21 120.4(5) . . ?
C22 C23 C24 121.5(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 119.0(5) . . ?
C23 C24 S4A 117.7(4) . . ?
C25 C24 S4A 122.5(4) . . ?
C23 C24 S4B 122.2(4) . . ?
C25 C24 S4B 113.7(5) . . ?
S4A C24 S4B 31.95(19) . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 118.6(4) . . ?
C27 C26 C28 123.2(5) . . ?
C25 C26 C28 118.0(4) . . ?
O16 C27 C26 118.6(4) . . ?
O16 C27 C22 120.4(4) . . ?
C26 C27 C22 121.0(5) . . ?
C1 C28 C26 110.6(4) . . ?
C1 C28 H28A 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C1 C28 H28B 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 N1 119.7(6) . . ?
C30 C29 H29 120.2 . . ?
N1 C29 H29 120.2 . . ?
C29 C30 C31 120.4(6) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 119.9(6) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 122.4(6) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C32 C33 N1 115.9(6) . . ?
C32 C33 C34 126.2(6) . . ?
N1 C33 C34 117.9(6) . . ?
O18 N2 C34 120.9(4) . . ?
O18 N2 C38 120.8(4) . . ?
C34 N2 C38 118.4 . . ?
N2 C34 C35 123.9 . . ?
N2 C34 C33 117.7(4) . . ?
C35 C34 C33 118.1(4) . . ?
C36 C35 C34 114.9 . . ?
C36 C35 H35 122.6 . . ?
C34 C35 H35 122.6 . . ?
C35 C36 C37 121.5 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 116.2 . . ?
C38 C37 H37 121.9 . . ?
C36 C37 H37 121.9 . . ?
C37 C38 N2 122.5 . . ?
C37 C38 H38 118.8 . . ?
N2 C38 H38 118.8 . . ?
N3 C39 C40 119.5(4) . . ?
N3 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 121.9(4) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C40 C41 C42 116.6(4) . . ?
C40 C41 C41 123.8(5) . 2_466 ?
C42 C41 C41 119.6(5) . 2_466 ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
N3 C43 C42 120.1(4) . . ?
N3 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
N4 C44 C45 122.2(5) . . ?
N4 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 118.9(5) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C47 C46 C45 116.3(4) . . ?
C47 C46 C46 123.8(6) . 2_566 ?
C45 C46 C46 120.0(6) . 2_566 ?
C46 C47 C48 120.9(5) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
N4 C48 C47 121.7(5) . . ?
N4 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
N5 C49 C50 120.3(5) . . ?
N5 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C51 120.3(5) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 116.4(4) . . ?
C52 C51 C51 121.2(6) . 2_556 ?
C50 C51 C51 122.4(5) . 2_556 ?
C53 C52 C51 121.1(5) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
N5 C53 C52 121.1(4) . . ?
N5 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
N6 C54 C55 120.6(4) . . ?
N6 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C56 119.9(5) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C57 C56 C55 116.6(4) . . ?
C57 C56 C56 122.6(5) . 2_456 ?
C55 C56 C56 120.7(6) . 2_456 ?
C58 C57 C56 121.4(4) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
N6 C58 C57 120.0(5) . . ?
N6 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C29 N1 O17 118.4(5) . . ?
C29 N1 C33 121.2(6) . . ?
O17 N1 C33 120.4(6) . . ?
O19 N3 C43 120.4(4) . . ?
O19 N3 C39 118.2(4) . . ?
C43 N3 C39 121.3(4) . . ?
C48 N4 C44 119.8(4) . . ?
C48 N4 O20 120.7(4) . . ?
C44 N4 O20 119.5(4) . . ?
C53 N5 C49 120.9(4) . . ?
C53 N5 O21 122.0(4) . . ?
C49 N5 O21 117.1(4) . . ?
C58 N6 C54 121.5(4) . . ?
C58 N6 O22 120.6(4) . . ?
C54 N6 O22 117.9(4) . . ?
S4B O10 S4A 41.4(3) . . ?
S4A O12 S4B 42.4(3) . . ?
N1 O17 Cu2 114.7(5) . . ?
N2 O18 Cu2 117.1(5) . . ?
N3 O19 Cu1 122.1(2) . . ?
N4 O20 Cu1 121.8(2) . . ?
N5 O21 Cu1 121.4(2) . . ?
N6 O22 Cu1 121.6(2) . . ?

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
C6 C1 C2 C3 0.5(6) . . . . ?
C28 C1 C2 C3 -175.4(4) . . . . ?
C1 C2 C3 C4 -2.4(7) . . . . ?
C1 C2 C3 S1 -179.3(3) . . . . ?
O1 S1 C3 C2 -7.3(7) . . . . ?
O3 S1 C3 C2 -123.2(5) . . . . ?
O2 S1 C3 C2 117.6(5) . . . . ?
O1 S1 C3 C4 175.7(7) . . . . ?
O3 S1 C3 C4 59.8(5) . . . . ?
O2 S1 C3 C4 -59.4(5) . . . . ?
C2 C3 C4 C5 2.9(7) . . . . ?
S1 C3 C4 C5 180.0(3) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
C3 C4 C5 C7 177.1(4) . . . . ?
C4 C5 C6 O13 -179.3(4) . . . . ?
C7 C5 C6 O13 2.2(6) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C7 C5 C6 C1 -179.0(4) . . . . ?
C2 C1 C6 O13 179.8(4) . . . . ?
C28 C1 C6 O13 -4.4(6) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
C28 C1 C6 C5 176.8(4) . . . . ?
C4 C5 C7 C8 -92.4(5) . . . . ?
C6 C5 C7 C8 86.1(5) . . . . ?
C5 C7 C8 C9 85.0(5) . . . . ?
C5 C7 C8 C13 -95.0(5) . . . . ?
C13 C8 C9 C10 -0.6(7) . . . . ?
C7 C8 C9 C10 179.5(4) . . . . ?
C8 C9 C10 C11 1.5(7) . . . . ?
C8 C9 C10 S2 -176.8(4) . . . . ?
O4 S2 C10 C9 -75.3(7) . . . . ?
O6 S2 C10 C9 161.6(9) . . . . ?
O5 S2 C10 C9 39.5(8) . . . . ?
O4 S2 C10 C11 106.4(7) . . . . ?
O6 S2 C10 C11 -16.7(9) . . . . ?
O5 S2 C10 C11 -138.8(8) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
S2 C10 C11 C12 177.7(4) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C10 C11 C12 C14 178.6(4) . . . . ?
C9 C8 C13 O14 -178.3(4) . . . . ?
C7 C8 C13 O14 1.6(7) . . . . ?
C9 C8 C13 C12 -1.1(6) . . . . ?
C7 C8 C13 C12 178.8(4) . . . . ?
C11 C12 C13 O14 179.2(4) . . . . ?
C14 C12 C13 O14 -0.5(7) . . . . ?
C11 C12 C13 C8 1.9(7) . . . . ?
C14 C12 C13 C8 -177.8(4) . . . . ?
C11 C12 C14 C15 -86.3(5) . . . . ?
C13 C12 C14 C15 93.4(5) . . . . ?
C12 C14 C15 C16 92.3(5) . . . . ?
C12 C14 C15 C20 -85.4(6) . . . . ?
C20 C15 C16 C17 -1.9(7) . . . . ?
C14 C15 C16 C17 -179.7(4) . . . . ?
C15 C16 C17 C18 2.3(8) . . . . ?
C15 C16 C17 S3 -177.7(4) . . . . ?
O7 S3 C17 C16 -92.1(8) . . . . ?
O9 S3 C17 C16 125.3(6) . . . . ?
O8 S3 C17 C16 19.9(7) . . . . ?
O7 S3 C17 C18 87.9(8) . . . . ?
O9 S3 C17 C18 -54.7(7) . . . . ?
O8 S3 C17 C18 -160.1(6) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
S3 C17 C18 C19 179.4(4) . . . . ?
C17 C18 C19 C20 -1.4(7) . . . . ?
C17 C18 C19 C21 178.3(4) . . . . ?
C18 C19 C20 O15 -178.0(4) . . . . ?
C21 C19 C20 O15 2.2(6) . . . . ?
C18 C19 C20 C15 1.7(7) . . . . ?
C21 C19 C20 C15 -178.0(4) . . . . ?
C16 C15 C20 O15 179.6(4) . . . . ?
C14 C15 C20 O15 -2.6(6) . . . . ?
C16 C15 C20 C19 -0.1(6) . . . . ?
C14 C15 C20 C19 177.6(4) . . . . ?
C18 C19 C21 C22 -93.7(5) . . . . ?
C20 C19 C21 C22 86.0(5) . . . . ?
C19 C21 C22 C23 79.2(5) . . . . ?
C19 C21 C22 C27 -98.1(5) . . . . ?
C27 C22 C23 C24 1.1(8) . . . . ?
C21 C22 C23 C24 -176.3(5) . . . . ?
C22 C23 C24 C25 -2.6(9) . . . . ?
C22 C23 C24 S4A 167.5(5) . . . . ?
C22 C23 C24 S4B -155.8(5) . . . . ?
O12 S4A C24 C23 38.7(8) . . . . ?
O11A S4A C24 C23 -67.1(7) . . . . ?
O10 S4A C24 C23 169.4(5) . . . . ?
O12 S4A C24 C25 -151.6(8) . . . . ?
O11A S4A C24 C25 102.6(7) . . . . ?
O10 S4A C24 C25 -21.0(7) . . . . ?
O12 S4A C24 S4B -68.6(7) . . . . ?
O11A S4A C24 S4B -174.4(7) . . . . ?
O10 S4A C24 S4B 62.0(5) . . . . ?
O11B S4B C24 C23 79.8(17) . . . . ?
O10 S4B C24 C23 -154.8(6) . . . . ?
O12 S4B C24 C23 -34.2(9) . . . . ?
O11B S4B C24 C25 -74.7(17) . . . . ?
O10 S4B C24 C25 50.6(7) . . . . ?
O12 S4B C24 C25 171.2(7) . . . . ?
O11B S4B C24 S4A 171.3(17) . . . . ?
O10 S4B C24 S4A -63.3(5) . . . . ?
O12 S4B C24 S4A 57.2(6) . . . . ?
C23 C24 C25 C26 3.1(9) . . . . ?
S4A C24 C25 C26 -166.5(5) . . . . ?
S4B C24 C25 C26 158.5(5) . . . . ?
C24 C25 C26 C27 -2.1(8) . . . . ?
C24 C25 C26 C28 173.7(5) . . . . ?
C25 C26 C27 O16 -178.2(5) . . . . ?
C28 C26 C27 O16 6.2(7) . . . . ?
C25 C26 C27 C22 0.6(7) . . . . ?
C28 C26 C27 C22 -175.0(4) . . . . ?
C23 C22 C27 O16 178.7(5) . . . . ?
C21 C22 C27 O16 -3.9(7) . . . . ?
C23 C22 C27 C26 -0.1(7) . . . . ?
C21 C22 C27 C26 177.3(4) . . . . ?
C2 C1 C28 C26 93.1(5) . . . . ?
C6 C1 C28 C26 -82.6(5) . . . . ?
C27 C26 C28 C1 95.7(6) . . . . ?
C25 C26 C28 C1 -79.9(5) . . . . ?
N1 C29 C30 C31 -2.9(11) . . . . ?
C29 C30 C31 C32 -3.5(10) . . . . ?
C30 C31 C32 C33 7.7(11) . . . . ?
C31 C32 C33 N1 -5.1(11) . . . . ?
C31 C32 C33 C34 173.9(7) . . . . ?
O18 N2 C34 C35 174.1(7) . . . . ?
C38 N2 C34 C35 -6.0 . . . . ?
O18 N2 C34 C33 0.0(7) . . . . ?
C38 N2 C34 C33 179.9(6) . . . . ?
C32 C33 C34 N2 120.4(7) . . . . ?
N1 C33 C34 N2 -60.6(8) . . . . ?
C32 C33 C34 C35 -54.0(10) . . . . ?
N1 C33 C34 C35 125.0(6) . . . . ?
N2 C34 C35 C36 10.0 . . . . ?
C33 C34 C35 C36 -175.9(6) . . . . ?
C34 C35 C36 C37 -14.9 . . . . ?
C35 C36 C37 C38 18.2 . . . . ?
C36 C37 C38 N2 -13.8 . . . . ?
O18 N2 C38 C37 -170.8(7) . . . . ?
C34 N2 C38 C37 9.3 . . . . ?
N3 C39 C40 C41 -0.2(7) . . . . ?
C39 C40 C41 C42 0.2(6) . . . . ?
C39 C40 C41 C41 -179.7(5) . . . 2_466 ?
C40 C41 C42 C43 -0.1(6) . . . . ?
C41 C41 C42 C43 179.8(5) 2_466 . . . ?
C41 C42 C43 N3 0.0(6) . . . . ?
N4 C44 C45 C46 -1.8(7) . . . . ?
C44 C45 C46 C47 -2.4(6) . . . . ?
C44 C45 C46 C46 179.3(5) . . . 2_566 ?
C45 C46 C47 C48 2.8(7) . . . . ?
C46 C46 C47 C48 -179.0(5) 2_566 . . . ?
C46 C47 C48 N4 1.1(8) . . . . ?
N5 C49 C50 C51 -0.7(7) . . . . ?
C49 C50 C51 C52 1.1(6) . . . . ?
C49 C50 C51 C51 -176.8(4) . . . 2_556 ?
C50 C51 C52 C53 -0.8(6) . . . . ?
C51 C51 C52 C53 177.1(4) 2_556 . . . ?
C51 C52 C53 N5 0.0(6) . . . . ?
N6 C54 C55 C56 -1.2(7) . . . . ?
C54 C55 C56 C57 -1.1(6) . . . . ?
C54 C55 C56 C56 176.4(5) . . . 2_456 ?
C55 C56 C57 C58 1.6(6) . . . . ?
C56 C56 C57 C58 -175.9(5) 2_456 . . . ?
C56 C57 C58 N6 0.2(6) . . . . ?
C30 C29 N1 O17 -173.5(6) . . . . ?
C30 C29 N1 C33 5.4(11) . . . . ?
C32 C33 N1 C29 -1.5(11) . . . . ?
C34 C33 N1 C29 179.4(6) . . . . ?
C32 C33 N1 O17 177.4(6) . . . . ?
C34 C33 N1 O17 -1.7(10) . . . . ?
C42 C43 N3 O19 -176.9(4) . . . . ?
C42 C43 N3 C39 0.0(6) . . . . ?
C40 C39 N3 O19 177.0(4) . . . . ?
C40 C39 N3 C43 0.1(6) . . . . ?
C47 C48 N4 C44 -5.5(7) . . . . ?
C47 C48 N4 O20 173.5(4) . . . . ?
C45 C44 N4 C48 5.8(7) . . . . ?
C45 C44 N4 O20 -173.2(4) . . . . ?
C52 C53 N5 C49 0.4(6) . . . . ?
C52 C53 N5 O21 -177.6(3) . . . . ?
C50 C49 N5 C53 -0.1(6) . . . . ?
C50 C49 N5 O21 178.0(4) . . . . ?
C57 C58 N6 C54 -2.6(6) . . . . ?
C57 C58 N6 O22 174.2(3) . . . . ?
C55 C54 N6 C58 3.1(6) . . . . ?
C55 C54 N6 O22 -173.7(4) . . . . ?
O11B S4B O10 S4A -172.5(13) . . . . ?
O12 S4B O10 S4A -46.8(6) . . . . ?
C24 S4B O10 S4A 61.4(4) . . . . ?
O12 S4A O10 S4B 53.3(7) . . . . ?
O11A S4A O10 S4B 167.6(7) . . . . ?
C24 S4A O10 S4B -70.3(5) . . . . ?
O11A S4A O12 S4B -172.7(6) . . . . ?
O10 S4A O12 S4B -50.5(6) . . . . ?
C24 S4A O12 S4B 72.7(5) . . . . ?
O11B S4B O12 S4A 179.3(10) . . . . ?
O10 S4B O12 S4A 50.2(6) . . . . ?
C24 S4B O12 S4A -60.5(4) . . . . ?
C29 N1 O17 Cu2 -100.4(6) . . . . ?
C33 N1 O17 Cu2 80.7(7) . . . . ?
O17 Cu2 O17 N1 167(100) 2_557 . . . ?
O18 Cu2 O17 N1 -47.9(4) . . . . ?
O18 Cu2 O17 N1 132.1(4) 2_557 . . . ?
O25 Cu2 O17 N1 -144.2(4) . . . . ?
O25 Cu2 O17 N1 35.8(4) 2_557 . . . ?
C34 N2 O18 Cu2 82.1(6) . . . . ?
C38 N2 O18 Cu2 -97.7(5) . . . . ?
O17 Cu2 O18 N2 130.8(4) 2_557 . . . ?
O17 Cu2 O18 N2 -49.2(4) . . . . ?
O18 Cu2 O18 N2 -91(100) 2_557 . . . ?
O25 Cu2 O18 N2 36.3(4) . . . . ?
O25 Cu2 O18 N2 -143.7(4) 2_557 . . . ?
C43 N3 O19 Cu1 -55.4(5) . . . . ?
C39 N3 O19 Cu1 127.7(3) . . . . ?
O21 Cu1 O19 N3 -87(10) . . . . ?
O22 Cu1 O19 N3 179.6(4) . . . . ?
O20 Cu1 O19 N3 -15.4(4) . . . . ?
C48 N4 O20 Cu1 84.0(5) . . . . ?
C44 N4 O20 Cu1 -96.9(4) . . . . ?
O21 Cu1 O20 N4 -19.2(4) . . . . ?
O19 Cu1 O20 N4 161.4(4) . . . . ?
O22 Cu1 O20 N4 -108.6(5) . . . . ?
C53 N5 O21 Cu1 -53.4(5) . . . . ?
C49 N5 O21 Cu1 128.5(3) . . . . ?
O19 Cu1 O21 N5 -110(9) . . . . ?
O22 Cu1 O21 N5 -16.7(4) . . . . ?
O20 Cu1 O21 N5 178.2(4) . . . . ?
C58 N6 O22 Cu1 82.8(4) . . . . ?
C54 N6 O22 Cu1 -100.3(4) . . . . ?
O21 Cu1 O22 N6 163.6(3) . . . . ?
O19 Cu1 O22 N6 -17.1(3) . . . . ?
O20 Cu1 O22 N6 -107.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.140
_database_code_depnum_ccdc_archive 'CCDC 885465'