# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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.
#
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#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_c2c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 Cu3 N6 O9'
_chemical_formula_weight         887.33

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/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                   25.985(5)
_cell_length_b                   13.713(3)
_cell_length_c                   24.798(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.39(3)
_cell_angle_gamma                90.00
_cell_volume                     8170(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    12334
_cell_measurement_theta_min      3.1008
_cell_measurement_theta_max      27.5320

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3624
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7574
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27620
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         24.72
_reflns_number_total             6970
_reflns_number_gt                6290
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0583P)²+78.2218P] 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         6970
_refine_ls_number_parameters     500
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.1755
_refine_ls_wR_factor_gt          0.1692
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.23432(3) 0.86007(6) 0.44829(3) 0.0264(2) Uani 1 1 d . . .
Cu2 Cu 0.19568(3) 0.79624(5) 0.25558(3) 0.0237(2) Uani 1 1 d . . .
Cu3 Cu 0.25149(3) 0.74716(6) 0.10348(3) 0.0236(2) Uani 1 1 d . . .
O1W O 0.2958(2) 0.6923(4) 0.06430(19) 0.0344(11) Uani 1 1 d D . .
O1 O 0.18412(18) 0.7823(3) 0.46969(18) 0.0271(10) Uani 1 1 d . . .
O1S O 0.16039(19) 1.0106(3) 0.4167(2) 0.0350(11) Uani 1 1 d . . .
O2 O 0.28882(18) 0.9166(3) 0.41872(18) 0.0301(10) Uani 1 1 d . . .
O3 O 0.14018(18) 0.7569(3) 0.28506(18) 0.0293(10) Uani 1 1 d . . .
O4 O 0.13944(17) 0.8148(3) 0.17797(18) 0.0252(9) Uani 1 1 d . . .
O5 O 0.30467(17) 0.6999(3) 0.17833(17) 0.0252(10) Uani 1 1 d . . .
O6 O 0.18979(17) 0.7745(4) 0.03330(18) 0.0319(11) Uani 1 1 d . . .
O7 O 0.29260(19) 1.0812(3) 0.6122(2) 0.0327(11) Uani 1 1 d . . .
N1 N 0.2070(2) 0.8041(4) 0.3716(2) 0.0242(11) Uani 1 1 d . . .
N1S N 0.0708(4) 0.9771(6) 0.3874(5) 0.082(3) Uani 1 1 d . . .
N2 N 0.2367(2) 0.8310(4) 0.3368(2) 0.0257(12) Uani 1 1 d . . .
N3 N 0.24244(19) 0.7698(3) 0.2113(2) 0.0181(10) Uani 1 1 d . . .
N4 N 0.2120(2) 0.7840(4) 0.1508(2) 0.0216(11) Uani 1 1 d . . .
N5 N 0.2685(2) 0.9263(4) 0.5269(2) 0.0259(12) Uani 1 1 d D . .
H1 H 0.289(2) 0.880(3) 0.550(2) 0.023(17) Uiso 1 1 d D . .
C1 C 0.1373(3) 0.7434(4) 0.4334(3) 0.0266(14) Uani 1 1 d . . .
C1S C 0.1132(4) 0.9976(6) 0.3772(5) 0.061(3) Uani 1 1 d . . .
C2 C 0.0992(3) 0.7038(5) 0.4559(3) 0.0285(15) Uani 1 1 d . . .
H2 H 0.1091 0.7037 0.4970 0.034 Uiso 1 1 calc R . .
C2S C 0.0755(4) 0.9584(7) 0.4455(4) 0.068(3) Uani 1 1 d . . .
H2S1 H 0.0817 0.8885 0.4538 0.102 Uiso 1 1 calc R . .
H2S2 H 0.0412 0.9784 0.4500 0.102 Uiso 1 1 calc R . .
H2S3 H 0.1070 0.9952 0.4727 0.102 Uiso 1 1 calc R . .
C3 C 0.0488(3) 0.6657(5) 0.4213(3) 0.0354(16) Uani 1 1 d . . .
H3 H 0.0247 0.6410 0.4387 0.043 Uiso 1 1 calc R . .
C3S C 0.1078(4) 1.0071(7) 0.3109(4) 0.060(2) Uani 1 1 d . . .
H3S1 H 0.1445 1.0208 0.3100 0.090 Uiso 1 1 calc R . .
H3S2 H 0.0822 1.0605 0.2918 0.090 Uiso 1 1 calc R . .
H3S3 H 0.0935 0.9459 0.2902 0.090 Uiso 1 1 calc R . .
C4 C 0.0325(3) 0.6624(5) 0.3612(3) 0.0399(18) Uani 1 1 d . . .
H4 H -0.0029 0.6373 0.3371 0.048 Uiso 1 1 calc R . .
C4S C 0.0154(4) 0.9562(9) 0.3366(6) 0.116(6) Uani 1 1 d . . .
H4S1 H -0.0155 0.9777 0.3471 0.174 Uiso 1 1 calc R . .
H4S2 H 0.0121 0.8860 0.3285 0.174 Uiso 1 1 calc R . .
H4S3 H 0.0143 0.9915 0.3018 0.174 Uiso 1 1 calc R . .
C5 C 0.0692(3) 0.6969(5) 0.3372(3) 0.0340(16) Uani 1 1 d . . .
H5 H 0.0586 0.6936 0.2961 0.041 Uiso 1 1 calc R . .
C6 C 0.1212(3) 0.7363(4) 0.3708(3) 0.0244(13) Uani 1 1 d . . .
C7 C 0.1576(3) 0.7665(5) 0.3409(3) 0.0256(14) Uani 1 1 d . . .
C8 C 0.2782(3) 0.8897(5) 0.3660(3) 0.0277(14) Uani 1 1 d . . .
C9 C 0.3141(3) 0.9275(5) 0.3361(3) 0.0256(14) Uani 1 1 d . . .
C10 C 0.3178(3) 1.0279(5) 0.3303(3) 0.0298(15) Uani 1 1 d . . .
H10 H 0.2992 1.0704 0.3473 0.036 Uiso 1 1 calc R . .
C11 C 0.3483(3) 1.0666(5) 0.3000(3) 0.0358(16) Uani 1 1 d . . .
H11 H 0.3512 1.1353 0.2969 0.043 Uiso 1 1 calc R . .
C12 C 0.3745(3) 1.0053(5) 0.2744(3) 0.0352(16) Uani 1 1 d . . .
H12 H 0.3935 1.0315 0.2517 0.042 Uiso 1 1 calc R . .
C13 C 0.3730(3) 0.9042(5) 0.2819(3) 0.0291(15) Uani 1 1 d . . .
H13 H 0.3923 0.8622 0.2655 0.035 Uiso 1 1 calc R . .
C14 C 0.3432(2) 0.8649(4) 0.3132(3) 0.0214(13) Uani 1 1 d . . .
C15 C 0.3472(2) 0.7576(4) 0.3250(3) 0.0213(13) Uani 1 1 d . . .
C16 C 0.3785(3) 0.7238(5) 0.3804(3) 0.0293(15) Uani 1 1 d . . .
H16 H 0.3944 0.7692 0.4113 0.035 Uiso 1 1 calc R . .
C17 C 0.3869(3) 0.6242(5) 0.3917(3) 0.0325(16) Uani 1 1 d . . .
H17 H 0.4081 0.6017 0.4300 0.039 Uiso 1 1 calc R . .
C18 C 0.3639(3) 0.5578(5) 0.3463(3) 0.0273(14) Uani 1 1 d . . .
H18 H 0.3697 0.4898 0.3535 0.033 Uiso 1 1 calc R . .
C19 C 0.3329(3) 0.5908(4) 0.2909(3) 0.0243(13) Uani 1 1 d . . .
H19 H 0.3176 0.5453 0.2599 0.029 Uiso 1 1 calc R . .
C20 C 0.3236(2) 0.6904(4) 0.2798(2) 0.0189(12) Uani 1 1 d . . .
C21 C 0.2889(2) 0.7228(4) 0.2198(3) 0.0205(13) Uani 1 1 d . . .
C22 C 0.1587(3) 0.8028(4) 0.1378(3) 0.0244(14) Uani 1 1 d . . .
C23 C 0.1211(3) 0.8066(5) 0.0763(3) 0.0261(14) Uani 1 1 d . . .
C24 C 0.0639(3) 0.8199(5) 0.0652(3) 0.0312(15) Uani 1 1 d . . .
H24 H 0.0528 0.8305 0.0971 0.037 Uiso 1 1 calc R . .
C25 C 0.0239(3) 0.8179(5) 0.0096(3) 0.0368(17) Uani 1 1 d . . .
H25 H -0.0143 0.8249 0.0031 0.044 Uiso 1 1 calc R . .
C26 C 0.0406(3) 0.8056(5) -0.0373(3) 0.0373(17) Uani 1 1 d . . .
H26 H 0.0136 0.8065 -0.0761 0.045 Uiso 1 1 calc R . .
C27 C 0.0954(3) 0.7923(5) -0.0279(3) 0.0355(17) Uani 1 1 d . . .
H27 H 0.1055 0.7838 -0.0606 0.043 Uiso 1 1 calc R . .
C28 C 0.1374(3) 0.7905(5) 0.0280(3) 0.0270(14) Uani 1 1 d . . .
C29 C 0.3041(3) 1.0101(5) 0.5276(3) 0.0311(15) Uani 1 1 d . . .
H29A H 0.2813 1.0609 0.5008 0.037 Uiso 1 1 calc R . .
H29B H 0.3330 0.9889 0.5132 0.037 Uiso 1 1 calc R . .
C30 C 0.3320(3) 1.0533(6) 0.5881(3) 0.0369(17) Uani 1 1 d . . .
H30A H 0.3579 1.0047 0.6140 0.044 Uiso 1 1 calc R . .
H30B H 0.3541 1.1110 0.5861 0.044 Uiso 1 1 calc R . .
C31 C 0.2599(3) 0.9988(5) 0.6151(3) 0.0345(16) Uani 1 1 d . . .
H31A H 0.2327 1.0192 0.6321 0.041 Uiso 1 1 calc R . .
H31B H 0.2845 0.9487 0.6410 0.041 Uiso 1 1 calc R . .
C32 C 0.2293(3) 0.9554(5) 0.5553(3) 0.0300(15) Uani 1 1 d . . .
H32A H 0.2081 0.8974 0.5590 0.036 Uiso 1 1 calc R . .
H32B H 0.2023 1.0037 0.5305 0.036 Uiso 1 1 calc R . .
H1WA H 0.307(3) 0.635(2) 0.073(3) 0.036 Uiso 1 1 d D . .
H1WB H 0.300(3) 0.703(4) 0.0329(17) 0.036 Uiso 1 1 d 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 O1 1.910(4) . ?
Cu1 N1 1.919(5) . ?
Cu1 O2 1.984(4) . ?
Cu1 N5 2.024(5) . ?
Cu2 O3 1.926(4) . ?
Cu2 O4 1.940(4) . ?
Cu2 N2 1.946(5) . ?
Cu2 N3 1.957(5) . ?
Cu3 N4 1.898(5) . ?
Cu3 O6 1.901(4) . ?
Cu3 O1W 1.920(4) . ?
Cu3 O5 1.955(4) . ?
O1W H1WA 0.839(10) . ?
O1W H1WB 0.839(10) . ?
O1 C1 1.320(8) . ?
O1S C1S 1.257(11) . ?
O2 C8 1.285(7) . ?
O3 C7 1.290(7) . ?
O4 C22 1.285(7) . ?
O5 C21 1.281(7) . ?
O6 C28 1.335(8) . ?
O7 C30 1.421(8) . ?
O7 C31 1.432(8) . ?
N1 C7 1.322(8) . ?
N1 N2 1.407(7) . ?
N1S C1S 1.252(11) . ?
N1S C2S 1.422(13) . ?
N1S C4S 1.536(14) . ?
N2 C8 1.319(8) . ?
N3 C21 1.314(8) . ?
N3 N4 1.419(6) . ?
N4 C22 1.321(8) . ?
N5 C29 1.472(8) . ?
N5 C32 1.497(8) . ?
N5 H1 0.88(2) . ?
C1 C2 1.417(9) . ?
C1 C6 1.449(9) . ?
C1S C3S 1.603(13) . ?
C2 C3 1.367(10) . ?
C2 H2 0.9500 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3 C4 1.387(10) . ?
C3 H3 0.9500 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4 C5 1.386(9) . ?
C4 H4 0.9500 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C5 C6 1.398(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.464(8) . ?
C8 C9 1.489(8) . ?
C9 C10 1.391(9) . ?
C9 C14 1.399(8) . ?
C10 C11 1.390(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.495(8) . ?
C15 C16 1.383(9) . ?
C15 C20 1.399(8) . ?
C16 C17 1.396(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.485(8) . ?
C22 C23 1.465(9) . ?
C23 C24 1.417(9) . ?
C23 C28 1.432(9) . ?
C24 C25 1.375(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.365(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(9) . ?
C27 H27 0.9500 . ?
C29 C30 1.517(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.513(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 91.03(19) . . ?
O1 Cu1 O2 168.58(18) . . ?
N1 Cu1 O2 80.60(19) . . ?
O1 Cu1 N5 94.5(2) . . ?
N1 Cu1 N5 174.5(2) . . ?
O2 Cu1 N5 93.89(19) . . ?
O3 Cu2 O4 91.34(18) . . ?
O3 Cu2 N2 82.51(19) . . ?
O4 Cu2 N2 154.7(2) . . ?
O3 Cu2 N3 151.13(19) . . ?
O4 Cu2 N3 82.07(18) . . ?
N2 Cu2 N3 114.4(2) . . ?
N4 Cu3 O6 92.72(19) . . ?
N4 Cu3 O1W 170.6(2) . . ?
O6 Cu3 O1W 94.19(19) . . ?
N4 Cu3 O5 81.63(19) . . ?
O6 Cu3 O5 168.33(19) . . ?
O1W Cu3 O5 90.42(18) . . ?
Cu3 O1W H1WA 117(4) . . ?
Cu3 O1W H1WB 135(4) . . ?
H1WA O1W H1WB 105(3) . . ?
C1 O1 Cu1 125.9(4) . . ?
C8 O2 Cu1 110.9(4) . . ?
C7 O3 Cu2 111.8(4) . . ?
C22 O4 Cu2 112.5(4) . . ?
C21 O5 Cu3 110.8(4) . . ?
C28 O6 Cu3 126.5(4) . . ?
C30 O7 C31 110.2(5) . . ?
C7 N1 N2 112.9(5) . . ?
C7 N1 Cu1 129.6(4) . . ?
N2 N1 Cu1 114.8(4) . . ?
C1S N1S C2S 120.1(10) . . ?
C1S N1S C4S 119.9(11) . . ?
C2S N1S C4S 119.3(9) . . ?
C8 N2 N1 110.4(5) . . ?
C8 N2 Cu2 136.7(4) . . ?
N1 N2 Cu2 111.0(4) . . ?
C21 N3 N4 110.2(5) . . ?
C21 N3 Cu2 137.0(4) . . ?
N4 N3 Cu2 110.7(3) . . ?
C22 N4 N3 113.3(5) . . ?
C22 N4 Cu3 131.6(4) . . ?
N3 N4 Cu3 113.7(4) . . ?
C29 N5 C32 109.0(5) . . ?
C29 N5 Cu1 113.8(4) . . ?
C32 N5 Cu1 116.5(4) . . ?
C29 N5 H1 109(4) . . ?
C32 N5 H1 103(4) . . ?
Cu1 N5 H1 104(4) . . ?
O1 C1 C2 119.1(6) . . ?
O1 C1 C6 124.9(6) . . ?
C2 C1 C6 116.0(6) . . ?
N1S C1S O1S 123.3(11) . . ?
N1S C1S C3S 119.1(10) . . ?
O1S C1S C3S 117.6(7) . . ?
C3 C2 C1 122.9(6) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
N1S C2S H2S1 109.5 . . ?
N1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C1S C3S H3S1 109.5 . . ?
C1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C5 C4 C3 118.0(7) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1S C4S H4S1 109.5 . . ?
N1S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
N1S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C4 C5 C6 123.0(7) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 118.8(6) . . ?
C5 C6 C7 118.1(6) . . ?
C1 C6 C7 123.0(6) . . ?
O3 C7 N1 121.6(6) . . ?
O3 C7 C6 119.0(6) . . ?
N1 C7 C6 119.5(6) . . ?
O2 C8 N2 123.2(6) . . ?
O2 C8 C9 118.3(6) . . ?
N2 C8 C9 118.5(5) . . ?
C10 C9 C14 119.9(6) . . ?
C10 C9 C8 118.4(6) . . ?
C14 C9 C8 121.7(5) . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 119.1(6) . . ?
C13 C14 C15 118.5(5) . . ?
C9 C14 C15 122.2(5) . . ?
C16 C15 C20 119.1(6) . . ?
C16 C15 C14 119.7(6) . . ?
C20 C15 C14 121.0(5) . . ?
C15 C16 C17 121.0(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 119.5(6) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.5(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 119.9(5) . . ?
C19 C20 C21 118.8(5) . . ?
C15 C20 C21 121.3(5) . . ?
O5 C21 N3 123.2(5) . . ?
O5 C21 C20 118.3(5) . . ?
N3 C21 C20 118.5(5) . . ?
O4 C22 N4 121.2(6) . . ?
O4 C22 C23 119.9(5) . . ?
N4 C22 C23 118.8(5) . . ?
C24 C23 C28 118.6(6) . . ?
C24 C23 C22 116.3(6) . . ?
C28 C23 C22 124.9(6) . . ?
C25 C24 C23 121.9(6) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 118.8(6) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 120.5(7) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 122.8(6) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
O6 C28 C27 118.7(6) . . ?
O6 C28 C23 124.0(6) . . ?
C27 C28 C23 117.3(6) . . ?
N5 C29 C30 112.2(5) . . ?
N5 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
N5 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
O7 C30 C29 111.8(5) . . ?
O7 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
O7 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
O7 C31 C32 111.2(5) . . ?
O7 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
O7 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N5 C32 C31 111.5(5) . . ?
N5 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
N5 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?

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
N5 H1 O1 0.88(2) 2.44(5) 3.103(7) 132(5) 7_566
O1W H1WA O1S 0.839(10) 1.876(18) 2.704(7) 169(6) 4_545
O1W H1WB O6 0.839(10) 1.788(12) 2.626(6) 178(7) 7_565

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.040 661 122 ' '
2 0.000 0.500 0.188 661 122 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.72
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 983125'
#######################################################################
#
#                 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_p

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H63 Cu6 N11 O17'
_chemical_formula_weight         1687.53

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pba2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   22.533(4)
_cell_length_b                   23.066(5)
_cell_length_c                   14.201(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7381(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    38044
_cell_measurement_theta_min      6.01
_cell_measurement_theta_max      54.92

_exptl_crystal_description       Plate
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3432
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5088
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68086
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         27.48
_reflns_number_total             16826
_reflns_number_gt                10627
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.1000P)²+0.0000P] 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   0.374(14)
_refine_ls_number_reflns         16826
_refine_ls_number_parameters     938
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_restrained_S_all      0.850
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.23951(3) 0.22107(3) 0.50570(5) 0.03352(18) Uani 1 1 d . . .
Cu2 Cu 0.29441(3) 0.41147(2) 0.48458(6) 0.03245(17) Uani 1 1 d . . .
Cu3 Cu 0.23776(3) 0.59962(3) 0.44157(5) 0.03256(18) Uani 1 1 d . . .
Cu4 Cu 0.25474(3) 0.25082(3) 0.92614(6) 0.03548(18) Uani 1 1 d . . .
Cu5 Cu 0.20445(3) 0.44030(3) 0.97174(5) 0.0362(2) Uani 1 1 d . . .
Cu6 Cu 0.26449(3) 0.62910(3) 0.99325(6) 0.0379(2) Uani 1 1 d . . .
O1 O 0.29991(16) 0.17704(14) 0.4403(3) 0.0362(10) Uani 1 1 d . . .
O2 O 0.18309(18) 0.27347(15) 0.5641(3) 0.0388(10) Uani 1 1 d . . .
O3 O 0.35231(17) 0.35551(15) 0.4485(3) 0.0397(11) Uani 1 1 d . . .
O4 O 0.35462(17) 0.46897(14) 0.5007(4) 0.0403(11) Uani 1 1 d . . .
O5 O 0.17542(19) 0.54362(16) 0.4122(4) 0.0469(12) Uani 1 1 d . . .
O6 O 0.30204(16) 0.64718(13) 0.4865(4) 0.0363(10) Uani 1 1 d . . .
O7 O 0.19506(17) 0.20416(15) 0.9879(4) 0.0404(10) Uani 1 1 d . . .
O8 O 0.14460(18) 0.38349(15) 1.0009(3) 0.0401(10) Uani 1 1 d . . .
O9 O 0.3145(2) 0.30528(17) 0.8805(4) 0.0489(13) Uani 1 1 d . . .
O10 O 0.14670(17) 0.49917(15) 0.9378(4) 0.0424(11) Uani 1 1 d . . .
O11 O 0.31812(19) 0.57448(16) 1.0545(3) 0.0435(11) Uani 1 1 d . . .
O12 O 0.20388(16) 0.67459(15) 0.9287(3) 0.0359(10) Uani 1 1 d . . .
N1 N 0.2792(2) 0.29231(17) 0.4824(4) 0.0321(11) Uani 1 1 d . . .
N2 N 0.2490(2) 0.34143(18) 0.5167(4) 0.0325(12) Uani 1 1 d . . .
N3 N 0.24543(18) 0.47958(18) 0.4631(4) 0.0312(12) Uani 1 1 d . . .
N4 N 0.2781(2) 0.53121(16) 0.4813(4) 0.0329(11) Uani 1 1 d . . .
N5 N 0.2195(2) 0.32004(18) 0.9703(4) 0.0349(12) Uani 1 1 d . . .
N6 N 0.25104(19) 0.37079(18) 0.9468(4) 0.0322(12) Uani 1 1 d . . .
N7 N 0.2527(2) 0.50861(19) 0.9948(5) 0.0399(13) Uani 1 1 d . . .
N8 N 0.2235(2) 0.55944(18) 0.9640(4) 0.0373(13) Uani 1 1 d . . .
C1 C 0.3527(3) 0.1965(2) 0.4087(5) 0.0353(14) Uani 1 1 d . . .
C2 C 0.3923(3) 0.1586(3) 0.3674(7) 0.062(2) Uani 1 1 d . . .
H2 H 0.3818 0.1197 0.3624 0.075 Uiso 1 1 calc R . .
C3 C 0.4459(3) 0.1756(3) 0.3338(7) 0.070(3) Uani 1 1 d . . .
H3 H 0.4709 0.1484 0.3060 0.083 Uiso 1 1 calc R . .
C4 C 0.4639(3) 0.2331(3) 0.3403(7) 0.067(3) Uani 1 1 d . . .
H4 H 0.5014 0.2444 0.3202 0.080 Uiso 1 1 calc R . .
C5 C 0.4254(3) 0.2724(2) 0.3766(5) 0.0393(15) Uani 1 1 d . . .
H5 H 0.4366 0.3112 0.3787 0.047 Uiso 1 1 calc R . .
C6 C 0.3684(2) 0.2566(2) 0.4115(5) 0.0315(13) Uani 1 1 d . . .
C7 C 0.3324(3) 0.3031(2) 0.4497(4) 0.0331(14) Uani 1 1 d . . .
C8 C 0.1989(3) 0.3265(2) 0.5569(4) 0.0317(13) Uani 1 1 d . . .
C9 C 0.1606(3) 0.3714(2) 0.6013(5) 0.0336(14) Uani 1 1 d . . .
C10 C 0.1572(3) 0.3752(3) 0.6985(5) 0.0429(16) Uani 1 1 d . . .
H10 H 0.1795 0.3506 0.7365 0.051 Uiso 1 1 calc R . .
C11 C 0.1198(3) 0.4166(3) 0.7382(5) 0.0480(17) Uani 1 1 d . . .
H11 H 0.1178 0.4200 0.8033 0.058 Uiso 1 1 calc R . .
C12 C 0.0862(3) 0.4520(3) 0.6838(6) 0.061(2) Uani 1 1 d . . .
H12 H 0.0603 0.4781 0.7120 0.073 Uiso 1 1 calc R . .
C13 C 0.0902(3) 0.4496(3) 0.5861(5) 0.0484(17) Uani 1 1 d . . .
H13 H 0.0685 0.4753 0.5493 0.058 Uiso 1 1 calc R . .
C14 C 0.1269(3) 0.4081(2) 0.5433(5) 0.0335(14) Uani 1 1 d . . .
C15 C 0.1299(2) 0.4025(2) 0.4402(5) 0.0348(13) Uani 1 1 d . . .
C16 C 0.0997(3) 0.3578(3) 0.3945(5) 0.0448(16) Uani 1 1 d . . .
H16 H 0.0808 0.3294 0.4301 0.054 Uiso 1 1 calc R . .
C17 C 0.0972(3) 0.3548(3) 0.2965(6) 0.060(2) Uani 1 1 d . . .
H17 H 0.0756 0.3254 0.2676 0.072 Uiso 1 1 calc R . .
C18 C 0.1262(4) 0.3946(3) 0.2427(6) 0.057(2) Uani 1 1 d . . .
H18 H 0.1258 0.3917 0.1774 0.069 Uiso 1 1 calc R . .
C19 C 0.1569(3) 0.4402(3) 0.2874(5) 0.0473(17) Uani 1 1 d . . .
H19 H 0.1763 0.4682 0.2516 0.057 Uiso 1 1 calc R . .
C20 C 0.1580(3) 0.4432(2) 0.3837(5) 0.0372(15) Uani 1 1 d . . .
C21 C 0.1943(2) 0.4917(2) 0.4243(4) 0.0316(12) Uani 1 1 d . . .
C22 C 0.3343(2) 0.5214(2) 0.4959(5) 0.0285(12) Uani 1 1 d . . .
C23 C 0.3757(2) 0.5706(2) 0.5059(4) 0.0296(12) Uani 1 1 d . . .
C24 C 0.4359(3) 0.5581(2) 0.5182(5) 0.0434(16) Uani 1 1 d . . .
H24 H 0.4473 0.5195 0.5245 0.052 Uiso 1 1 calc R . .
C25 C 0.4781(3) 0.5991(2) 0.5212(5) 0.0482(18) Uani 1 1 d . . .
H25 H 0.5178 0.5893 0.5294 0.058 Uiso 1 1 calc R . .
C26 C 0.4610(3) 0.6569(2) 0.5118(5) 0.0504(18) Uani 1 1 d . . .
H26 H 0.4897 0.6859 0.5121 0.061 Uiso 1 1 calc R . .
C27 C 0.4033(2) 0.6715(2) 0.5021(5) 0.0424(16) Uani 1 1 d . . .
H27 H 0.3930 0.7105 0.4986 0.051 Uiso 1 1 calc R . .
C28 C 0.3590(2) 0.6301(2) 0.4974(4) 0.0288(12) Uani 1 1 d . . .
C29 C 0.1404(3) 0.2226(2) 1.0167(5) 0.0327(14) Uani 1 1 d . . .
C30 C 0.0985(3) 0.1822(2) 1.0432(6) 0.0489(18) Uani 1 1 d . . .
H30 H 0.1082 0.1430 1.0404 0.059 Uiso 1 1 calc R . .
C31 C 0.0425(3) 0.1979(3) 1.0738(7) 0.064(2) Uani 1 1 d . . .
H31 H 0.0149 0.1698 1.0909 0.077 Uiso 1 1 calc R . .
C32 C 0.0281(3) 0.2561(3) 1.0785(7) 0.062(2) Uani 1 1 d . . .
H32 H -0.0087 0.2676 1.1015 0.075 Uiso 1 1 calc R . .
C33 C 0.0687(3) 0.2970(3) 1.0491(5) 0.0449(16) Uani 1 1 d . . .
H33 H 0.0576 0.3358 1.0487 0.054 Uiso 1 1 calc R . .
C34 C 0.1248(2) 0.2824(2) 1.0204(4) 0.0326(13) Uani 1 1 d . . .
C35 C 0.1651(3) 0.3303(2) 0.9941(5) 0.0360(14) Uani 1 1 d . . .
C36 C 0.2987(3) 0.3581(2) 0.8994(5) 0.0376(15) Uani 1 1 d . . .
C37 C 0.3387(3) 0.4049(2) 0.8629(5) 0.0362(14) Uani 1 1 d . . .
C38 C 0.3465(3) 0.4102(3) 0.7665(5) 0.0456(17) Uani 1 1 d . . .
H38 H 0.3274 0.3849 0.7255 0.055 Uiso 1 1 calc R . .
C39 C 0.3824(4) 0.4531(3) 0.7319(6) 0.058(2) Uani 1 1 d . . .
H39 H 0.3869 0.4572 0.6671 0.070 Uiso 1 1 calc R . .
C40 C 0.4119(3) 0.4903(3) 0.7916(6) 0.055(2) Uani 1 1 d . . .
H40 H 0.4365 0.5192 0.7675 0.066 Uiso 1 1 calc R . .
C41 C 0.4047(3) 0.4843(3) 0.8873(6) 0.0510(18) Uani 1 1 d . . .
H41 H 0.4245 0.5093 0.9278 0.061 Uiso 1 1 calc R . .
C42 C 0.3687(3) 0.4421(2) 0.9240(5) 0.0362(14) Uani 1 1 d . . .
C43 C 0.3658(3) 0.4341(2) 1.0288(5) 0.0370(15) Uani 1 1 d . . .
C44 C 0.3948(3) 0.3874(3) 1.0758(6) 0.059(2) Uani 1 1 d . . .
H44 H 0.4149 0.3596 1.0406 0.071 Uiso 1 1 calc R . .
C45 C 0.3935(4) 0.3829(3) 1.1707(6) 0.065(2) Uani 1 1 d . . .
H45 H 0.4125 0.3519 1.2000 0.079 Uiso 1 1 calc R . .
C46 C 0.3657(4) 0.4219(4) 1.2222(6) 0.072(3) Uani 1 1 d . . .
H46 H 0.3665 0.4182 1.2874 0.086 Uiso 1 1 calc R . .
C47 C 0.3352(3) 0.4683(3) 1.1829(5) 0.0513(18) Uani 1 1 d . . .
H47 H 0.3156 0.4951 1.2207 0.062 Uiso 1 1 calc R . .
C48 C 0.3349(3) 0.4736(2) 1.0860(5) 0.0374(14) Uani 1 1 d . . .
C49 C 0.3018(3) 0.5223(2) 1.0431(5) 0.0408(16) Uani 1 1 d . . .
C50 C 0.1689(3) 0.5497(2) 0.9392(5) 0.0341(13) Uani 1 1 d . . .
C51 C 0.1304(3) 0.5985(2) 0.9114(4) 0.0335(13) Uani 1 1 d . . .
C52 C 0.0715(3) 0.5856(3) 0.8921(5) 0.0443(16) Uani 1 1 d . . .
H52 H 0.0601 0.5468 0.8914 0.053 Uiso 1 1 calc R . .
C53 C 0.0291(3) 0.6268(3) 0.8739(5) 0.0511(18) Uani 1 1 d . . .
H53 H -0.0099 0.6161 0.8612 0.061 Uiso 1 1 calc R . .
C54 C 0.0459(3) 0.6847(3) 0.8748(6) 0.056(2) Uani 1 1 d . . .
H54 H 0.0182 0.7137 0.8630 0.067 Uiso 1 1 calc R . .
C55 C 0.1049(3) 0.6986(3) 0.8938(5) 0.0480(17) Uani 1 1 d . . .
H55 H 0.1159 0.7375 0.8936 0.058 Uiso 1 1 calc R . .
C56 C 0.1475(2) 0.6579(2) 0.9127(4) 0.0319(13) Uani 1 1 d . . .
O1W O 0.2643(5) 0.5874(4) 0.2860(5) 0.120(3) Uani 1 1 d D . .
H1WB H 0.267(6) 0.617(4) 0.246(8) 0.144 Uiso 1 1 d D . .
H1WA H 0.244(6) 0.564(4) 0.253(8) 0.144 Uiso 1 1 d D . .
O2W O 0.2090(2) 0.2489(2) 0.7876(4) 0.0583(13) Uani 1 1 d D . .
H2WC H 0.1712(10) 0.252(3) 0.791(5) 0.070 Uiso 1 1 d D . .
H2WD H 0.216(3) 0.228(3) 0.740(4) 0.070 Uiso 1 1 d D . .
O1S O 0.2718(2) 0.1852(2) 0.6562(4) 0.0577(13) Uani 1 1 d . . .
O2S O 0.2284(4) 0.6599(3) 1.1560(6) 0.104(2) Uani 1 1 d . . .
O3S O 0.0878(4) 0.2330(4) 0.7580(7) 0.128(3) Uani 1 1 d . . .
N1S N 0.2582(5) 0.0918(3) 0.7027(6) 0.086(3) Uani 1 1 d . . .
N2S N 0.2517(5) 0.7479(4) 1.2114(7) 0.100(3) Uani 1 1 d . . .
N3S N -0.0017(4) 0.2351(5) 0.6947(7) 0.101(3) Uani 1 1 d . . .
C1S C 0.1943(4) 0.1083(4) 0.7283(6) 0.075(2) Uani 1 1 d . . .
H1SA H 0.1921 0.1174 0.7942 0.112 Uiso 1 1 calc R . .
H1SB H 0.1683 0.0764 0.7146 0.112 Uiso 1 1 calc R . .
H1SC H 0.1824 0.1415 0.6921 0.112 Uiso 1 1 calc R . .
C2S C 0.3556(4) 0.1183(4) 0.6436(6) 0.081(3) Uani 1 1 d . . .
H2SA H 0.3579 0.0784 0.6248 0.122 Uiso 1 1 calc R . .
H2SB H 0.3803 0.1245 0.6977 0.122 Uiso 1 1 calc R . .
H2SC H 0.3689 0.1426 0.5928 0.122 Uiso 1 1 calc R . .
C3S C 0.2922(5) 0.1333(4) 0.6678(6) 0.084(3) Uani 1 1 d . . .
C4S C 0.2759(5) 0.0317(3) 0.7127(8) 0.093(3) Uani 1 1 d . . .
H4SA H 0.2453 0.0071 0.6880 0.140 Uiso 1 1 calc R . .
H4SB H 0.2820 0.0231 0.7781 0.140 Uiso 1 1 calc R . .
H4SC H 0.3120 0.0252 0.6785 0.140 Uiso 1 1 calc R . .
C5S C 0.2164(5) 0.7111(5) 1.1711(7) 0.089(3) Uani 1 1 d . . .
C6S C 0.2406(6) 0.8085(5) 1.2244(13) 0.138(6) Uani 1 1 d . . .
H6S1 H 0.2504 0.8291 1.1678 0.207 Uiso 1 1 calc R . .
H6S2 H 0.2644 0.8228 1.2754 0.207 Uiso 1 1 calc R . .
H6S3 H 0.1994 0.8143 1.2389 0.207 Uiso 1 1 calc R . .
C7S C 0.1577(6) 0.7346(6) 1.1369(9) 0.126(5) Uani 1 1 d . . .
H7S1 H 0.1371 0.7050 1.1024 0.188 Uiso 1 1 calc R . .
H7S2 H 0.1646 0.7673 1.0966 0.188 Uiso 1 1 calc R . .
H7S3 H 0.1342 0.7464 1.1899 0.188 Uiso 1 1 calc R . .
C8S C 0.3131(5) 0.7220(6) 1.2495(9) 0.114(4) Uani 1 1 d . . .
H8S1 H 0.3115 0.6804 1.2484 0.170 Uiso 1 1 calc R . .
H8S2 H 0.3197 0.7350 1.3129 0.170 Uiso 1 1 calc R . .
H8S3 H 0.3451 0.7350 1.2102 0.170 Uiso 1 1 calc R . .
C9S C 0.0377(6) 0.2143(6) 0.7438(8) 0.094(3) Uani 1 1 d . . .
C10S C 0.0149(8) 0.1579(6) 0.7979(11) 0.175(7) Uani 1 1 d . . .
H10A H 0.0465 0.1424 0.8356 0.263 Uiso 1 1 calc R . .
H10B H 0.0024 0.1293 0.7530 0.263 Uiso 1 1 calc R . .
H10C H -0.0179 0.1681 0.8378 0.263 Uiso 1 1 calc R . .
C11S C 0.0168(6) 0.2895(4) 0.6421(9) 0.120(5) Uani 1 1 d . . .
H11A H 0.0577 0.2980 0.6556 0.179 Uiso 1 1 calc R . .
H11B H -0.0075 0.3214 0.6619 0.179 Uiso 1 1 calc R . .
H11C H 0.0120 0.2835 0.5757 0.179 Uiso 1 1 calc R . .
C12S C -0.0632(4) 0.2162(5) 0.6817(8) 0.099(4) Uani 1 1 d . . .
H12A H -0.0700 0.1814 0.7172 0.149 Uiso 1 1 calc R . .
H12B H -0.0702 0.2087 0.6161 0.149 Uiso 1 1 calc R . .
H12C H -0.0896 0.2460 0.7031 0.149 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.900(4) . ?
Cu1 O1 1.936(4) . ?
Cu1 O2 1.940(4) . ?
Cu1 O6 1.964(3) 3_545 ?
Cu1 O1S 2.404(5) . ?
Cu1 Cu3 2.9899(11) 3_545 ?
Cu2 O3 1.906(4) . ?
Cu2 O4 1.911(4) . ?
Cu2 N3 1.944(4) . ?
Cu2 N2 1.965(4) . ?
Cu3 N4 1.906(4) . ?
Cu3 O6 1.926(4) . ?
Cu3 O5 1.953(4) . ?
Cu3 O1 1.977(3) 3 ?
Cu3 O1W 2.306(8) . ?
Cu3 Cu1 2.9899(10) 3 ?
Cu4 N5 1.891(5) . ?
Cu4 O7 1.933(4) . ?
Cu4 O9 1.952(4) . ?
Cu4 O12 1.991(3) 3_545 ?
Cu4 O2W 2.221(5) . ?
Cu4 Cu6 2.9964(11) 3_545 ?
Cu5 O8 1.926(4) . ?
Cu5 O10 1.941(4) . ?
Cu5 N7 1.943(5) . ?
Cu5 N6 1.949(4) . ?
Cu6 N8 1.900(4) . ?
Cu6 O11 1.951(4) . ?
Cu6 O12 1.951(4) . ?
Cu6 O7 1.958(4) 3 ?
Cu6 Cu4 2.9964(11) 3 ?
O1 C1 1.348(7) . ?
O1 Cu3 1.977(3) 3_545 ?
O2 C8 1.279(6) . ?
O3 C7 1.289(6) . ?
O4 C22 1.295(6) . ?
O5 C21 1.282(6) . ?
O6 C28 1.353(6) . ?
O6 Cu1 1.964(3) 3 ?
O7 C29 1.366(7) . ?
O7 Cu6 1.958(4) 3_545 ?
O8 C35 1.315(6) . ?
O9 C36 1.297(7) . ?
O10 C50 1.268(6) . ?
O11 C49 1.268(7) . ?
O12 C56 1.347(6) . ?
O12 Cu4 1.991(3) 3 ?
N1 C7 1.310(7) . ?
N1 N2 1.408(6) . ?
N2 C8 1.311(7) . ?
N3 C21 1.307(7) . ?
N3 N4 1.423(6) . ?
N4 C22 1.303(7) . ?
N5 C35 1.292(7) . ?
N5 N6 1.410(6) . ?
N6 C36 1.301(8) . ?
N7 C49 1.339(8) . ?
N7 N8 1.415(6) . ?
N8 C50 1.298(7) . ?
C1 C2 1.382(8) . ?
C1 C6 1.430(7) . ?
C2 C3 1.356(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.425(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.450(8) . ?
C8 C9 1.489(8) . ?
C9 C10 1.386(9) . ?
C9 C14 1.404(8) . ?
C10 C11 1.393(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.354(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.403(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.472(9) . ?
C15 C20 1.388(8) . ?
C15 C16 1.395(8) . ?
C16 C17 1.395(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.360(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.502(8) . ?
C22 C23 1.477(7) . ?
C23 C24 1.399(8) . ?
C23 C28 1.426(7) . ?
C24 C25 1.343(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.350(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(7) . ?
C27 H27 0.9300 . ?
C29 C30 1.380(8) . ?
C29 C34 1.424(7) . ?
C30 C31 1.384(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.371(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.479(8) . ?
C36 C37 1.498(8) . ?
C37 C38 1.387(9) . ?
C37 C42 1.395(9) . ?
C38 C39 1.368(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.376(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.369(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.502(9) . ?
C43 C48 1.404(9) . ?
C43 C44 1.426(9) . ?
C44 C45 1.353(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.319(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.382(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.480(8) . ?
C50 C51 1.477(8) . ?
C51 C52 1.387(8) . ?
C51 C56 1.422(8) . ?
C52 C53 1.372(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.389(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.396(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.370(8) . ?
C55 H55 0.9300 . ?
O1W H1WB 0.89(2) . ?
O1W H1WA 0.85(2) . ?
O2W H2WC 0.86(2) . ?
O2W H2WD 0.85(2) . ?
O1S C3S 1.293(11) . ?
O2S C5S 1.230(12) . ?
O3S C9S 1.225(13) . ?
N1S C3S 1.322(13) . ?
N1S C4S 1.449(10) . ?
N1S C1S 1.534(12) . ?
N2S C5S 1.297(13) . ?
N2S C6S 1.434(13) . ?
N2S C8S 1.601(15) . ?
N3S C9S 1.226(13) . ?
N3S C12S 1.464(11) . ?
N3S C11S 1.519(13) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C2S C3S 1.509(14) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
C5S C7S 1.508(16) . ?
C6S H6S1 0.9600 . ?
C6S H6S2 0.9600 . ?
C6S H6S3 0.9600 . ?
C7S H7S1 0.9600 . ?
C7S H7S2 0.9600 . ?
C7S H7S3 0.9600 . ?
C8S H8S1 0.9600 . ?
C8S H8S2 0.9600 . ?
C8S H8S3 0.9600 . ?
C9S C10S 1.596(18) . ?
C10S H10A 0.9600 . ?
C10S H10B 0.9600 . ?
C10S H10C 0.9600 . ?
C11S H11A 0.9600 . ?
C11S H11B 0.9600 . ?
C11S H11C 0.9600 . ?
C12S H12A 0.9600 . ?
C12S H12B 0.9600 . ?
C12S H12C 0.9600 . ?

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
N1 Cu1 O1 92.24(17) . . ?
N1 Cu1 O2 81.04(18) . . ?
O1 Cu1 O2 173.05(16) . . ?
N1 Cu1 O6 162.0(2) . 3_545 ?
O1 Cu1 O6 79.23(16) . 3_545 ?
O2 Cu1 O6 106.72(16) . 3_545 ?
N1 Cu1 O1S 108.1(2) . . ?
O1 Cu1 O1S 91.88(19) . . ?
O2 Cu1 O1S 91.89(19) . . ?
O6 Cu1 O1S 88.22(19) 3_545 . ?
N1 Cu1 Cu3 132.58(15) . 3_545 ?
O1 Cu1 Cu3 40.69(10) . 3_545 ?
O2 Cu1 Cu3 145.70(11) . 3_545 ?
O6 Cu1 Cu3 39.29(11) 3_545 3_545 ?
O1S Cu1 Cu3 84.04(12) . 3_545 ?
O3 Cu2 O4 90.93(16) . . ?
O3 Cu2 N3 153.4(2) . . ?
O4 Cu2 N3 82.01(16) . . ?
O3 Cu2 N2 82.05(17) . . ?
O4 Cu2 N2 155.8(2) . . ?
N3 Cu2 N2 113.91(18) . . ?
N4 Cu3 O6 90.86(17) . . ?
N4 Cu3 O5 81.87(18) . . ?
O6 Cu3 O5 171.2(2) . . ?
N4 Cu3 O1 162.7(2) . 3 ?
O6 Cu3 O1 79.13(15) . 3 ?
O5 Cu3 O1 106.65(16) . 3 ?
N4 Cu3 O1W 93.4(3) . . ?
O6 Cu3 O1W 101.1(3) . . ?
O5 Cu3 O1W 84.3(3) . . ?
O1 Cu3 O1W 102.3(3) 3 . ?
N4 Cu3 Cu1 127.13(15) . 3 ?
O6 Cu3 Cu1 40.23(10) . 3 ?
O5 Cu3 Cu1 143.88(12) . 3 ?
O1 Cu3 Cu1 39.66(11) 3 3 ?
O1W Cu3 Cu1 111.2(3) . 3 ?
N5 Cu4 O7 91.57(19) . . ?
N5 Cu4 O9 81.75(19) . . ?
O7 Cu4 O9 171.4(2) . . ?
N5 Cu4 O12 159.5(2) . 3_545 ?
O7 Cu4 O12 79.97(16) . 3_545 ?
O9 Cu4 O12 104.56(16) . 3_545 ?
N5 Cu4 O2W 96.7(2) . . ?
O7 Cu4 O2W 93.9(2) . . ?
O9 Cu4 O2W 92.2(2) . . ?
O12 Cu4 O2W 102.5(2) 3_545 . ?
N5 Cu4 Cu6 128.68(16) . 3_545 ?
O7 Cu4 Cu6 39.94(11) . 3_545 ?
O9 Cu4 Cu6 143.93(13) . 3_545 ?
O12 Cu4 Cu6 40.03(11) 3_545 3_545 ?
O2W Cu4 Cu6 101.30(15) . 3_545 ?
O8 Cu5 O10 93.44(17) . . ?
O8 Cu5 N7 155.2(2) . . ?
O10 Cu5 N7 81.37(18) . . ?
O8 Cu5 N6 81.75(16) . . ?
O10 Cu5 N6 153.0(2) . . ?
N7 Cu5 N6 113.34(19) . . ?
N8 Cu6 O11 81.53(19) . . ?
N8 Cu6 O12 90.66(18) . . ?
O11 Cu6 O12 172.15(16) . . ?
N8 Cu6 O7 165.0(2) . 3 ?
O11 Cu6 O7 107.47(17) . 3 ?
O12 Cu6 O7 80.32(16) . 3 ?
N8 Cu6 Cu4 130.74(16) . 3 ?
O11 Cu6 Cu4 146.79(12) . 3 ?
O12 Cu6 Cu4 41.01(10) . 3 ?
O7 Cu6 Cu4 39.32(12) 3 3 ?
C1 O1 Cu1 127.2(3) . . ?
C1 O1 Cu3 133.1(3) . 3_545 ?
Cu1 O1 Cu3 99.65(16) . 3_545 ?
C8 O2 Cu1 112.2(4) . . ?
C7 O3 Cu2 113.2(4) . . ?
C22 O4 Cu2 113.0(3) . . ?
C21 O5 Cu3 110.5(4) . . ?
C28 O6 Cu3 125.8(3) . . ?
C28 O6 Cu1 133.7(3) . 3 ?
Cu3 O6 Cu1 100.48(16) . 3 ?
C29 O7 Cu4 126.1(3) . . ?
C29 O7 Cu6 133.1(3) . 3_545 ?
Cu4 O7 Cu6 100.74(18) . 3_545 ?
C35 O8 Cu5 111.9(4) . . ?
C36 O9 Cu4 110.3(4) . . ?
C50 O10 Cu5 111.9(4) . . ?
C49 O11 Cu6 112.1(4) . . ?
C56 O12 Cu6 125.8(3) . . ?
C56 O12 Cu4 133.8(3) . 3 ?
Cu6 O12 Cu4 98.96(16) . 3 ?
C7 N1 N2 114.3(4) . . ?
C7 N1 Cu1 131.1(4) . . ?
N2 N1 Cu1 114.1(3) . . ?
C8 N2 N1 110.8(4) . . ?
C8 N2 Cu2 139.9(4) . . ?
N1 N2 Cu2 109.3(3) . . ?
C21 N3 N4 110.6(4) . . ?
C21 N3 Cu2 137.7(4) . . ?
N4 N3 Cu2 110.7(3) . . ?
C22 N4 N3 112.7(4) . . ?
C22 N4 Cu3 130.9(3) . . ?
N3 N4 Cu3 113.1(4) . . ?
C35 N5 N6 112.8(4) . . ?
C35 N5 Cu4 129.8(4) . . ?
N6 N5 Cu4 114.2(4) . . ?
C36 N6 N5 110.6(4) . . ?
C36 N6 Cu5 136.4(4) . . ?
N5 N6 Cu5 111.6(3) . . ?
C49 N7 N8 110.4(4) . . ?
C49 N7 Cu5 137.8(4) . . ?
N8 N7 Cu5 111.0(4) . . ?
C50 N8 N7 112.4(4) . . ?
C50 N8 Cu6 131.8(4) . . ?
N7 N8 Cu6 114.0(4) . . ?
O1 C1 C2 120.0(5) . . ?
O1 C1 C6 122.1(5) . . ?
C2 C1 C6 117.7(5) . . ?
C3 C2 C1 122.8(6) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 122.6(5) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 117.5(5) . . ?
C5 C6 C7 116.4(5) . . ?
C1 C6 C7 126.1(5) . . ?
O3 C7 N1 120.1(5) . . ?
O3 C7 C6 119.6(5) . . ?
N1 C7 C6 120.2(5) . . ?
O2 C8 N2 121.8(5) . . ?
O2 C8 C9 118.0(5) . . ?
N2 C8 C9 120.1(4) . . ?
C10 C9 C14 121.1(6) . . ?
C10 C9 C8 119.9(6) . . ?
C14 C9 C8 119.0(6) . . ?
C9 C10 C11 118.7(7) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 121.4(7) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 120.5(7) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 119.8(7) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 118.4(6) . . ?
C13 C14 C15 121.2(6) . . ?
C9 C14 C15 120.3(5) . . ?
C20 C15 C16 117.0(6) . . ?
C20 C15 C14 122.4(6) . . ?
C16 C15 C14 120.4(6) . . ?
C15 C16 C17 121.3(7) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 120.5(7) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.1(8) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 119.7(7) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 122.3(6) . . ?
C19 C20 C21 115.5(6) . . ?
C15 C20 C21 122.1(6) . . ?
O5 C21 N3 123.4(5) . . ?
O5 C21 C20 117.6(5) . . ?
N3 C21 C20 118.8(5) . . ?
O4 C22 N4 121.0(5) . . ?
O4 C22 C23 119.3(5) . . ?
N4 C22 C23 119.7(4) . . ?
C24 C23 C28 117.7(5) . . ?
C24 C23 C22 117.8(4) . . ?
C28 C23 C22 124.4(5) . . ?
C25 C24 C23 123.1(5) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C25 C26 118.3(6) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 120.9(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 121.8(5) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
O6 C28 C27 119.2(4) . . ?
O6 C28 C23 122.7(4) . . ?
C27 C28 C23 118.1(5) . . ?
O7 C29 C30 119.2(5) . . ?
O7 C29 C34 122.4(5) . . ?
C30 C29 C34 118.4(5) . . ?
C29 C30 C31 122.1(6) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C32 C31 C30 119.0(6) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C33 C32 C31 119.6(6) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 122.2(6) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C29 118.5(5) . . ?
C33 C34 C35 117.3(5) . . ?
C29 C34 C35 124.2(5) . . ?
N5 C35 O8 121.6(5) . . ?
N5 C35 C34 120.8(5) . . ?
O8 C35 C34 117.6(5) . . ?
O9 C36 N6 123.0(5) . . ?
O9 C36 C37 116.1(5) . . ?
N6 C36 C37 120.9(5) . . ?
C38 C37 C42 119.8(6) . . ?
C38 C37 C36 118.8(6) . . ?
C42 C37 C36 121.3(6) . . ?
C39 C38 C37 119.6(7) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 121.0(7) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 119.1(6) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C42 C41 C40 121.2(7) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C37 119.2(6) . . ?
C41 C42 C43 119.4(6) . . ?
C37 C42 C43 121.2(5) . . ?
C48 C43 C44 116.6(6) . . ?
C48 C43 C42 121.0(6) . . ?
C44 C43 C42 122.4(6) . . ?
C45 C44 C43 121.0(7) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 C44 120.7(8) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 122.6(8) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C48 C47 C46 118.0(7) . . ?
C48 C47 H47 121.0 . . ?
C46 C47 H47 121.0 . . ?
C47 C48 C43 121.1(6) . . ?
C47 C48 C49 118.6(6) . . ?
C43 C48 C49 120.3(6) . . ?
O11 C49 N7 121.9(5) . . ?
O11 C49 C48 121.5(6) . . ?
N7 C49 C48 116.5(5) . . ?
O10 C50 N8 122.5(5) . . ?
O10 C50 C51 117.6(5) . . ?
N8 C50 C51 119.8(5) . . ?
C52 C51 C56 118.0(5) . . ?
C52 C51 C50 116.8(5) . . ?
C56 C51 C50 124.8(5) . . ?
C53 C52 C51 123.6(6) . . ?
C53 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?
C52 C53 C54 118.4(6) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 H53 120.8 . . ?
C53 C54 C55 118.9(6) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C56 C55 C54 123.2(6) . . ?
C56 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
O12 C56 C55 119.8(5) . . ?
O12 C56 C51 122.3(5) . . ?
C55 C56 C51 117.9(5) . . ?
Cu3 O1W H1WB 123(9) . . ?
Cu3 O1W H1WA 117(10) . . ?
H1WB O1W H1WA 99(5) . . ?
Cu4 O2W H2WC 115(5) . . ?
Cu4 O2W H2WD 130(5) . . ?
H2WC O2W H2WD 105(4) . . ?
C3S O1S Cu1 122.7(5) . . ?
C3S N1S C4S 124.7(11) . . ?
C3S N1S C1S 117.0(8) . . ?
C4S N1S C1S 118.2(9) . . ?
C5S N2S C6S 125.9(12) . . ?
C5S N2S C8S 115.9(10) . . ?
C6S N2S C8S 118.2(10) . . ?
C9S N3S C12S 129.8(13) . . ?
C9S N3S C11S 113.8(11) . . ?
C12S N3S C11S 116.3(11) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S H2SA 109.5 . . ?
C3S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C3S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S N1S 120.8(11) . . ?
O1S C3S C2S 121.2(9) . . ?
N1S C3S C2S 118.0(10) . . ?
N1S C4S H4SA 109.5 . . ?
N1S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
N1S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O2S C5S N2S 124.7(13) . . ?
O2S C5S C7S 118.8(11) . . ?
N2S C5S C7S 116.5(11) . . ?
N2S C6S H6S1 109.5 . . ?
N2S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
N2S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C5S C7S H7S1 109.5 . . ?
C5S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C5S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
N2S C8S H8S1 109.5 . . ?
N2S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
N2S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
O3S C9S N3S 128.6(14) . . ?
O3S C9S C10S 120.3(13) . . ?
N3S C9S C10S 111.0(12) . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
N3S C11S H11A 109.5 . . ?
N3S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
N3S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
N3S C12S H12A 109.5 . . ?
N3S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
N3S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?

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
O2W H2WC O3S 0.86(2) 1.98(4) 2.788(10) 156(6) .
O2W H2WD O1S 0.85(2) 2.00(4) 2.766(7) 151(6) .
O1W H1WB O2S 0.89(2) 1.83(8) 2.619(11) 146(12) 1_554

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 1.000 0.517 248.4 4.8
2 0.500 0.500 0.517 248.4 4.2
3 0.000 0.500 0.510 190.1 5.8
4 0.500 0.000 0.510 190.1 6.2
5 0.008 0.401 0.794 5.1 -0.3
6 0.492 0.901 0.794 5.2 -0.3
7 0.508 0.098 0.794 5.5 -0.3
8 0.992 0.598 0.794 5.6 -0.5
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.085
_database_code_depnum_ccdc_archive 'CCDC 983126'
#######################################################################
#
#                 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_p21c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H39 Cu3 N7 O10'
_chemical_formula_weight         932.37

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6951(19)
_cell_length_b                   21.832(4)
_cell_length_c                   19.246(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.76(3)
_cell_angle_gamma                90.00
_cell_volume                     4036.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20234
_cell_measurement_theta_min      5.99
_cell_measurement_theta_max      54.90

_exptl_crystal_description       columnar
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37325
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_av_sigmaI/netI    0.1079
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.47
_reflns_number_total             9238
_reflns_number_gt                4785
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0981P)²+3.9149P] 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     SHELXL
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9175
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2060
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_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 0.43654(8) 0.52043(4) 0.56292(3) 0.0428(2) Uani 1 1 d . . .
Cu2 Cu 0.26931(8) 0.45964(4) 0.76357(3) 0.0456(2) Uani 1 1 d . . .
Cu3 Cu 0.16874(8) 0.50089(4) 0.98426(3) 0.0470(2) Uani 1 1 d . . .
N1 N 0.3982(5) 0.4780(2) 0.6436(2) 0.0417(12) Uani 1 1 d . . .
N1S N 0.2025(7) 0.5238(3) 1.1960(3) 0.0672(17) Uani 1 1 d . . .
N2 N 0.3158(6) 0.5099(2) 0.6863(2) 0.0445(12) Uani 1 1 d . . .
N2S N -0.4410(12) 0.7964(4) 0.5895(5) 0.116(3) Uani 1 1 d . . .
N3 N 0.2487(5) 0.5039(2) 0.8497(2) 0.0408(11) Uani 1 1 d . . .
N3S N -0.0735(13) 0.6196(7) 0.4269(6) 0.146(5) Uani 1 1 d . . .
N4 N 0.1674(5) 0.4709(2) 0.8920(2) 0.0404(11) Uani 1 1 d . . .
O1S O 0.2243(5) 0.5281(2) 1.0811(2) 0.0630(13) Uani 1 1 d . . .
O1 O 0.5391(4) 0.45130(18) 0.53217(19) 0.0433(10) Uani 1 1 d . . .
O1W O 0.6325(6) 0.5752(3) 0.6082(3) 0.0655(14) Uani 1 1 d . . .
H1WA H 0.627(9) 0.615(4) 0.611(4) 0.098 Uiso 1 1 d . . .
H1WB H 0.694(9) 0.578(4) 0.573(4) 0.098 Uiso 1 1 d . . .
O2 O 0.3026(4) 0.5786(2) 0.59616(19) 0.0500(11) Uani 1 1 d . . .
O2S O -0.3699(8) 0.7038(3) 0.6294(4) 0.112(2) Uani 1 1 d . . .
O3 O 0.3570(5) 0.39784(19) 0.7139(2) 0.0520(11) Uani 1 1 d . . .
O3S O -0.1763(8) 0.5766(5) 0.5123(4) 0.137(4) Uani 1 1 d . . .
O4 O 0.1595(5) 0.4005(2) 0.8047(2) 0.0584(12) Uani 1 1 d . . .
O5 O 0.2954(4) 0.5599(2) 0.9507(2) 0.0539(11) Uani 1 1 d . . .
O6 O 0.0528(5) 0.4367(2) 1.0100(2) 0.0588(12) Uani 1 1 d . . .
C1 C 0.5488(6) 0.3944(3) 0.5600(3) 0.0427(14) Uani 1 1 d . . .
C2 C 0.6168(8) 0.3485(3) 0.5268(4) 0.067(2) Uani 1 1 d . . .
H2 H 0.6554 0.3581 0.4865 0.081 Uiso 1 1 calc R . .
C3 C 0.6279(9) 0.2897(4) 0.5522(4) 0.084(3) Uani 1 1 d . . .
H3 H 0.6738 0.2602 0.5291 0.101 Uiso 1 1 calc R . .
C4 C 0.5713(9) 0.2738(4) 0.6121(4) 0.074(2) Uani 1 1 d . . .
H4 H 0.5790 0.2341 0.6296 0.089 Uiso 1 1 calc R . .
C5 C 0.5046(7) 0.3175(3) 0.6443(3) 0.0565(18) Uani 1 1 d . . .
H5 H 0.4660 0.3066 0.6842 0.068 Uiso 1 1 calc R . .
C6 C 0.4903(6) 0.3774(3) 0.6215(3) 0.0407(14) Uani 1 1 d . . .
C7 C 0.4121(6) 0.4198(3) 0.6611(3) 0.0432(14) Uani 1 1 d . . .
C8 C 0.2719(6) 0.5620(3) 0.6555(3) 0.0410(14) Uani 1 1 d . . .
C9 C 0.1802(6) 0.6013(3) 0.6931(3) 0.0415(14) Uani 1 1 d . . .
C10 C 0.0463(7) 0.6139(3) 0.6615(3) 0.0514(16) Uani 1 1 d . . .
H10 H 0.0162 0.5985 0.6170 0.062 Uiso 1 1 calc R . .
C11 C -0.0431(7) 0.6488(3) 0.6949(4) 0.0583(18) Uani 1 1 d . . .
H11 H -0.1329 0.6570 0.6733 0.070 Uiso 1 1 calc R . .
C12 C 0.0036(7) 0.6717(3) 0.7615(4) 0.0579(18) Uani 1 1 d . . .
H12 H -0.0558 0.6948 0.7851 0.070 Uiso 1 1 calc R . .
C13 C 0.1373(6) 0.6601(3) 0.7924(3) 0.0503(16) Uani 1 1 d . . .
H13 H 0.1677 0.6762 0.8365 0.060 Uiso 1 1 calc R . .
C14 C 0.2280(6) 0.6247(3) 0.7592(3) 0.0411(14) Uani 1 1 d . . .
C15 C 0.3747(6) 0.6185(3) 0.7904(3) 0.0378(13) Uani 1 1 d . . .
C16 C 0.4778(6) 0.6488(3) 0.7604(3) 0.0463(15) Uani 1 1 d . . .
H16 H 0.4542 0.6689 0.7179 0.056 Uiso 1 1 calc R . .
C17 C 0.6147(7) 0.6498(3) 0.7921(4) 0.0596(19) Uani 1 1 d . . .
H17 H 0.6823 0.6698 0.7706 0.072 Uiso 1 1 calc R . .
C18 C 0.6503(7) 0.6207(3) 0.8562(4) 0.0600(18) Uani 1 1 d . . .
H18 H 0.7415 0.6222 0.8786 0.072 Uiso 1 1 calc R . .
C19 C 0.5501(6) 0.5894(3) 0.8867(3) 0.0502(16) Uani 1 1 d . . .
H19 H 0.5743 0.5695 0.9294 0.060 Uiso 1 1 calc R . .
C20 C 0.4118(6) 0.5874(3) 0.8535(3) 0.0422(14) Uani 1 1 d . . .
C21 C 0.3121(6) 0.5492(3) 0.8866(3) 0.0432(14) Uani 1 1 d . . .
C22 C 0.1275(7) 0.4173(3) 0.8650(3) 0.0479(15) Uani 1 1 d . . .
C23 C 0.0551(7) 0.3739(3) 0.9054(4) 0.0551(17) Uani 1 1 d . . .
C24 C 0.0173(10) 0.3178(4) 0.8745(5) 0.092(3) Uani 1 1 d . . .
H24 H 0.0370 0.3103 0.8293 0.110 Uiso 1 1 calc R . .
C25 C -0.0476(12) 0.2732(4) 0.9077(6) 0.127(5) Uani 1 1 d . . .
H25 H -0.0763 0.2368 0.8852 0.153 Uiso 1 1 calc R . .
C26 C -0.0699(12) 0.2845(4) 0.9782(6) 0.115(4) Uani 1 1 d . . .
H26 H -0.1082 0.2540 1.0034 0.138 Uiso 1 1 calc R . .
C27 C -0.0362(10) 0.3388(4) 1.0088(5) 0.085(3) Uani 1 1 d . . .
H27 H -0.0556 0.3453 1.0542 0.102 Uiso 1 1 calc R . .
C28 C 0.0267(7) 0.3860(3) 0.9752(3) 0.0556(18) Uani 1 1 d . . .
C29 C 0.1695(7) 0.5067(3) 1.1304(3) 0.0547(18) Uani 1 1 d . . .
C30 C 0.1364(10) 0.4966(5) 1.2516(4) 0.097(3) Uani 1 1 d . . .
H30A H 0.0958 0.5283 1.2769 0.145 Uiso 1 1 calc R . .
H30B H 0.2046 0.4748 1.2830 0.145 Uiso 1 1 calc R . .
H30C H 0.0650 0.4688 1.2319 0.145 Uiso 1 1 calc R . .
C31 C 0.3067(15) 0.5687(8) 1.2139(5) 0.205(9) Uani 1 1 d . . .
H31A H 0.3659 0.5709 1.1778 0.307 Uiso 1 1 calc R . .
H31B H 0.3613 0.5579 1.2576 0.307 Uiso 1 1 calc R . .
H31C H 0.2636 0.6079 1.2185 0.307 Uiso 1 1 calc R . .
C32 C -0.3755(15) 0.7478(9) 0.5920(8) 0.169(7) Uani 1 1 d . . .
H32 H -0.3179 0.7446 0.5573 0.203 Uiso 1 1 calc R . .
C33 C -0.535(3) 0.7952(10) 0.6436(11) 0.36(2) Uani 1 1 d . . .
H33A H -0.5967 0.7608 0.6356 0.542 Uiso 1 1 calc R . .
H33B H -0.5881 0.8323 0.6414 0.542 Uiso 1 1 calc R . .
H33C H -0.4809 0.7915 0.6891 0.542 Uiso 1 1 calc R . .
C34 C -0.4555(17) 0.8500(6) 0.5530(9) 0.224(10) Uani 1 1 d . . .
H34A H -0.3869 0.8520 0.5215 0.336 Uiso 1 1 calc R . .
H34B H -0.4428 0.8838 0.5851 0.336 Uiso 1 1 calc R . .
H34C H -0.5468 0.8520 0.5267 0.336 Uiso 1 1 calc R . .
C35 C -0.1638(14) 0.6205(9) 0.4713(7) 0.146(6) Uani 1 1 d . . .
H35 H -0.2207 0.6546 0.4727 0.176 Uiso 1 1 calc R . .
C36 C 0.017(2) 0.5684(9) 0.4211(8) 0.211(10) Uani 1 1 d . . .
H36A H 0.1108 0.5799 0.4378 0.317 Uiso 1 1 calc R . .
H36B H 0.0100 0.5561 0.3729 0.317 Uiso 1 1 calc R . .
H36C H -0.0107 0.5350 0.4487 0.317 Uiso 1 1 calc R . .
C37 C -0.067(2) 0.6699(9) 0.3745(9) 0.274(14) Uani 1 1 d . . .
H37A H -0.0962 0.6544 0.3281 0.411 Uiso 1 1 calc R . .
H37B H 0.0262 0.6851 0.3776 0.411 Uiso 1 1 calc R . .
H37C H -0.1284 0.7026 0.3841 0.411 Uiso 1 1 calc R . .
H29 H 0.1020 0.4778 1.1206 0.329 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.888(5) . ?
Cu1 O1 1.943(4) . ?
Cu1 O1 1.976(4) 3_666 ?
Cu1 O2 1.984(4) . ?
Cu1 O1W 2.313(5) . ?
Cu1 Cu1 2.9969(15) 3_666 ?
Cu2 O4 1.912(4) . ?
Cu2 O3 1.918(4) . ?
Cu2 N2 1.950(5) . ?
Cu2 N3 1.952(5) . ?
Cu3 N4 1.891(4) . ?
Cu3 O6 1.903(5) . ?
Cu3 O5 1.950(4) . ?
Cu3 O1S 1.960(4) . ?
N1 C7 1.317(8) . ?
N1 N2 1.405(6) . ?
N1S C29 1.314(8) . ?
N1S C31 1.418(12) . ?
N1S C30 1.447(9) . ?
N2 C8 1.326(8) . ?
N2S C32 1.235(18) . ?
N2S C34 1.363(13) . ?
N2S C33 1.47(2) . ?
N3 C21 1.321(7) . ?
N3 N4 1.406(6) . ?
N3S C35 1.304(15) . ?
N3S C36 1.43(2) . ?
N3S C37 1.498(19) . ?
N4 C22 1.317(8) . ?
O1S C29 1.240(7) . ?
O1 C1 1.352(7) . ?
O1 Cu1 1.976(4) 3_666 ?
O1W H1WA 0.88(9) . ?
O1W H1WB 0.96(9) . ?
O2 C8 1.271(6) . ?
O2S C32 1.196(15) . ?
O3 C7 1.301(6) . ?
O3S C35 1.257(18) . ?
O4 C22 1.294(7) . ?
O5 C21 1.287(6) . ?
O6 C28 1.300(8) . ?
C1 C2 1.400(8) . ?
C1 C6 1.428(7) . ?
C2 C3 1.374(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.349(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.472(8) . ?
C8 C9 1.492(8) . ?
C9 C10 1.385(9) . ?
C9 C14 1.391(8) . ?
C10 C11 1.375(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.474(8) . ?
C15 C16 1.387(7) . ?
C15 C20 1.395(8) . ?
C16 C17 1.384(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.407(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.483(8) . ?
C22 C23 1.464(8) . ?
C23 C24 1.390(10) . ?
C23 C28 1.431(9) . ?
C24 C25 1.364(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.423(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.343(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(10) . ?
C27 H27 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
N1 Cu1 O1 92.00(18) . . ?
N1 Cu1 O1 167.63(19) . 3_666 ?
O1 Cu1 O1 80.23(17) . 3_666 ?
N1 Cu1 O2 80.74(18) . . ?
O1 Cu1 O2 168.52(18) . . ?
O1 Cu1 O2 105.31(16) 3_666 . ?
N1 Cu1 O1W 100.7(2) . . ?
O1 Cu1 O1W 95.06(19) . . ?
O1 Cu1 O1W 89.60(18) 3_666 . ?
O2 Cu1 O1W 95.0(2) . . ?
N1 Cu1 Cu1 131.80(15) . 3_666 ?
O1 Cu1 Cu1 40.51(11) . 3_666 ?
O1 Cu1 Cu1 39.71(12) 3_666 3_666 ?
O2 Cu1 Cu1 144.05(12) . 3_666 ?
O1W Cu1 Cu1 93.02(14) . 3_666 ?
O4 Cu2 O3 92.30(18) . . ?
O4 Cu2 N2 153.5(2) . . ?
O3 Cu2 N2 81.45(18) . . ?
O4 Cu2 N3 81.73(19) . . ?
O3 Cu2 N3 151.0(2) . . ?
N2 Cu2 N3 115.5(2) . . ?
N4 Cu3 O6 93.4(2) . . ?
N4 Cu3 O5 80.94(18) . . ?
O6 Cu3 O5 173.45(19) . . ?
N4 Cu3 O1S 164.5(2) . . ?
O6 Cu3 O1S 94.13(19) . . ?
O5 Cu3 O1S 90.58(19) . . ?
C7 N1 N2 112.1(5) . . ?
C7 N1 Cu1 131.2(4) . . ?
N2 N1 Cu1 115.3(4) . . ?
C29 N1S C31 120.2(7) . . ?
C29 N1S C30 121.4(7) . . ?
C31 N1S C30 118.4(7) . . ?
C8 N2 N1 109.7(4) . . ?
C8 N2 Cu2 136.9(4) . . ?
N1 N2 Cu2 112.1(4) . . ?
C32 N2S C34 140.8(16) . . ?
C32 N2S C33 108.7(13) . . ?
C34 N2S C33 110.5(15) . . ?
C21 N3 N4 109.3(4) . . ?
C21 N3 Cu2 137.2(4) . . ?
N4 N3 Cu2 111.6(3) . . ?
C35 N3S C36 122.2(16) . . ?
C35 N3S C37 121.5(19) . . ?
C36 N3S C37 116.1(16) . . ?
C22 N4 N3 112.6(4) . . ?
C22 N4 Cu3 130.0(4) . . ?
N3 N4 Cu3 115.6(4) . . ?
C29 O1S Cu3 121.5(5) . . ?
C1 O1 Cu1 127.2(3) . . ?
C1 O1 Cu1 130.1(3) . 3_666 ?
Cu1 O1 Cu1 99.77(17) . 3_666 ?
Cu1 O1W H1WA 119(6) . . ?
Cu1 O1W H1WB 109(5) . . ?
H1WA O1W H1WB 92(7) . . ?
C8 O2 Cu1 110.4(4) . . ?
C7 O3 Cu2 112.8(4) . . ?
C22 O4 Cu2 113.2(4) . . ?
C21 O5 Cu3 111.4(4) . . ?
C28 O6 Cu3 125.0(4) . . ?
O1 C1 C2 119.3(5) . . ?
O1 C1 C6 123.5(5) . . ?
C2 C1 C6 117.2(6) . . ?
C3 C2 C1 121.7(6) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.3(7) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 123.9(6) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C1 118.4(5) . . ?
C5 C6 C7 117.8(5) . . ?
C1 C6 C7 123.8(5) . . ?
O3 C7 N1 121.0(5) . . ?
O3 C7 C6 117.9(5) . . ?
N1 C7 C6 121.0(5) . . ?
O2 C8 N2 123.2(5) . . ?
O2 C8 C9 119.8(5) . . ?
N2 C8 C9 117.0(5) . . ?
C10 C9 C14 120.3(6) . . ?
C10 C9 C8 119.1(5) . . ?
C14 C9 C8 120.6(5) . . ?
C11 C10 C9 121.2(6) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 118.8(6) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.5(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C9 118.2(6) . . ?
C13 C14 C15 120.0(5) . . ?
C9 C14 C15 121.5(5) . . ?
C16 C15 C20 118.6(5) . . ?
C16 C15 C14 119.8(5) . . ?
C20 C15 C14 121.4(5) . . ?
C17 C16 C15 121.8(6) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.5(6) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.3(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 119.9(5) . . ?
C15 C20 C21 122.8(5) . . ?
C19 C20 C21 117.3(5) . . ?
O5 C21 N3 122.8(5) . . ?
O5 C21 C20 118.9(5) . . ?
N3 C21 C20 118.3(5) . . ?
O4 C22 N4 120.8(5) . . ?
O4 C22 C23 118.9(6) . . ?
N4 C22 C23 120.1(5) . . ?
C24 C23 C28 119.5(6) . . ?
C24 C23 C22 117.4(6) . . ?
C28 C23 C22 123.0(6) . . ?
C25 C24 C23 122.6(8) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C26 117.6(9) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C27 C26 C25 120.8(8) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 122.9(8) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
O6 C28 C27 117.1(6) . . ?
O6 C28 C23 126.3(6) . . ?
C27 C28 C23 116.6(7) . . ?
O1S C29 N1S 123.7(7) . . ?
N1S C30 H30A 109.5 . . ?
N1S C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1S C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1S C31 H31A 109.5 . . ?
N1S C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1S C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2S C32 N2S 133.9(18) . . ?
O2S C32 H32 113.0 . . ?
N2S C32 H32 113.0 . . ?
N2S C33 H33A 109.5 . . ?
N2S C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2S C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2S C34 H34A 109.5 . . ?
N2S C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2S C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3S C35 N3S 122.1(17) . . ?
O3S C35 H35 119.0 . . ?
N3S C35 H35 119.0 . . ?
N3S C36 H36A 109.5 . . ?
N3S C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N3S C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3S C37 H37A 109.5 . . ?
N3S C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N3S C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3S C37 H29 31.8 . . ?
H37A C37 H29 141.2 . . ?
H37B C37 H29 93.3 . . ?
H37C C37 H29 90.7 . . ?

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
O1W H1WA O2S 0.88(9) 1.97(9) 2.839(9) 172(9) 1_655
O1W H1WB O3S 0.96(9) 1.83(9) 2.789(9) 174(8) 1_655

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 983128'
#######################################################################
#
#                 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_p21c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H33 Cu3 N7 O7'
_chemical_formula_weight         926.36

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.760(3)
_cell_length_b                   14.694(3)
_cell_length_c                   18.395(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.88(3)
_cell_angle_gamma                90.00
_cell_volume                     3941.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24802
_cell_measurement_theta_min      5.98
_cell_measurement_theta_max      54.98

_exptl_crystal_description       columnar
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36450
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8967
_reflns_number_gt                6356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8967
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.922
_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 0.57234(3) 0.41724(3) 0.039543(19) 0.04361(13) Uani 1 1 d . . .
Cu2 Cu 0.80914(2) 0.50577(3) 0.214659(18) 0.03976(12) Uani 1 1 d . . .
Cu3 Cu 0.93066(2) 0.57143(3) 0.452784(18) 0.03843(12) Uani 1 1 d . . .
O1 O 0.57434(17) 0.49427(16) -0.04373(12) 0.0545(6) Uani 1 1 d . . .
O2 O 0.57894(15) 0.35141(14) 0.13417(11) 0.0468(5) Uani 1 1 d . . .
O3 O 0.80657(16) 0.55584(16) 0.11794(11) 0.0502(6) Uani 1 1 d . . .
O4 O 0.94060(15) 0.51032(16) 0.23747(11) 0.0491(6) Uani 1 1 d . . .
O5 O 0.79641(15) 0.57925(15) 0.43182(11) 0.0450(5) Uani 1 1 d . . .
O6 O 1.05990(14) 0.55664(15) 0.46073(11) 0.0451(5) Uani 1 1 d . . .
O7 O 0.7577(5) 0.2947(5) 0.0627(4) 0.163(2) Uani 1 1 d . . .
N1 N 0.66804(17) 0.48511(17) 0.09638(12) 0.0388(6) Uani 1 1 d . . .
N2 N 0.69258(18) 0.45493(17) 0.16943(12) 0.0385(6) Uani 1 1 d . . .
N3 N 0.81963(16) 0.52122(17) 0.32140(13) 0.0368(5) Uani 1 1 d . . .
N4 N 0.91203(16) 0.52585(17) 0.35441(13) 0.0384(5) Uani 1 1 d . . .
N5 N 0.4966(2) 0.32147(19) -0.02016(14) 0.0495(7) Uani 1 1 d . . .
N6 N 0.9420(2) 0.65480(18) 0.54005(14) 0.0482(6) Uani 1 1 d . . .
N7 N 0.9034(5) 0.3305(5) 0.0978(4) 0.135(2) Uani 1 1 d . . .
C1 C 0.6450(2) 0.5430(2) -0.05616(16) 0.0436(7) Uani 1 1 d . . .
C2 C 0.6439(3) 0.5776(2) -0.12730(18) 0.0551(9) Uani 1 1 d . . .
H2 H 0.5937 0.5648 -0.1630 0.066 Uiso 1 1 calc R . .
C3 C 0.7129(3) 0.6291(3) -0.14637(18) 0.0592(9) Uani 1 1 d . . .
H3 H 0.7099 0.6495 -0.1946 0.071 Uiso 1 1 calc R . .
C4 C 0.7878(3) 0.6515(3) -0.09423(19) 0.0685(11) Uani 1 1 d . . .
H4 H 0.8350 0.6874 -0.1067 0.082 Uiso 1 1 calc R . .
C5 C 0.7907(3) 0.6197(3) -0.02430(19) 0.0599(9) Uani 1 1 d . . .
H5 H 0.8411 0.6342 0.0107 0.072 Uiso 1 1 calc R . .
C6 C 0.7215(2) 0.5662(2) -0.00303(16) 0.0411(7) Uani 1 1 d . . .
C7 C 0.7330(2) 0.5347(2) 0.07388(16) 0.0396(7) Uani 1 1 d . . .
C8 C 0.6421(2) 0.3845(2) 0.18246(15) 0.0381(6) Uani 1 1 d . . .
C9 C 0.6625(2) 0.3394(2) 0.25574(16) 0.0405(7) Uani 1 1 d . . .
C10 C 0.6913(3) 0.2497(2) 0.2592(2) 0.0584(9) Uani 1 1 d . . .
H10 H 0.6982 0.2190 0.2161 0.070 Uiso 1 1 calc R . .
C11 C 0.7098(3) 0.2056(3) 0.3258(2) 0.0749(13) Uani 1 1 d . . .
H11 H 0.7294 0.1454 0.3277 0.090 Uiso 1 1 calc R . .
C12 C 0.6993(3) 0.2502(3) 0.3889(2) 0.0774(13) Uani 1 1 d . . .
H12 H 0.7116 0.2201 0.4337 0.093 Uiso 1 1 calc R . .
C13 C 0.6707(3) 0.3393(3) 0.38682(18) 0.0602(10) Uani 1 1 d . . .
H13 H 0.6639 0.3692 0.4302 0.072 Uiso 1 1 calc R . .
C14 C 0.6518(2) 0.3852(2) 0.31967(16) 0.0436(7) Uani 1 1 d . . .
C15 C 0.6130(2) 0.4792(2) 0.31725(15) 0.0407(7) Uani 1 1 d . . .
C16 C 0.5198(2) 0.4909(3) 0.29180(17) 0.0510(8) Uani 1 1 d . . .
H16 H 0.4839 0.4404 0.2765 0.061 Uiso 1 1 calc R . .
C17 C 0.4802(2) 0.5752(3) 0.28892(19) 0.0588(10) Uani 1 1 d . . .
H17 H 0.4182 0.5818 0.2706 0.071 Uiso 1 1 calc R . .
C18 C 0.5321(2) 0.6508(3) 0.31317(18) 0.0566(9) Uani 1 1 d . . .
H18 H 0.5052 0.7081 0.3114 0.068 Uiso 1 1 calc R . .
C19 C 0.6244(2) 0.6406(2) 0.34007(17) 0.0493(8) Uani 1 1 d . . .
H19 H 0.6592 0.6910 0.3575 0.059 Uiso 1 1 calc R . .
C20 C 0.6652(2) 0.5551(2) 0.34112(15) 0.0403(7) Uani 1 1 d . . .
C21 C 0.7658(2) 0.5507(2) 0.36700(15) 0.0370(6) Uani 1 1 d . . .
C22 C 0.9696(2) 0.5203(2) 0.30665(15) 0.0360(6) Uani 1 1 d . . .
C23 C 1.0689(2) 0.5267(2) 0.33234(16) 0.0369(6) Uani 1 1 d . . .
C24 C 1.1283(2) 0.5132(2) 0.28046(18) 0.0486(8) Uani 1 1 d . . .
H24 H 1.1031 0.5003 0.2321 0.058 Uiso 1 1 calc R . .
C25 C 1.2212(2) 0.5184(3) 0.2980(2) 0.0569(9) Uani 1 1 d . . .
H25 H 1.2587 0.5091 0.2624 0.068 Uiso 1 1 calc R . .
C26 C 1.2587(2) 0.5379(3) 0.37073(19) 0.0542(8) Uani 1 1 d . . .
H26 H 1.3220 0.5419 0.3839 0.065 Uiso 1 1 calc R . .
C27 C 1.2030(2) 0.5512(2) 0.42263(18) 0.0490(8) Uani 1 1 d . . .
H27 H 1.2294 0.5649 0.4706 0.059 Uiso 1 1 calc R . .
C28 C 1.1070(2) 0.5448(2) 0.40575(16) 0.0379(6) Uani 1 1 d . . .
C29 C 0.4679(4) 0.2495(3) 0.0114(2) 0.0994(19) Uani 1 1 d . . .
H29 H 0.4846 0.2429 0.0619 0.119 Uiso 1 1 calc R . .
C30 C 0.4142(5) 0.1827(4) -0.0265(2) 0.119(2) Uani 1 1 d . . .
H30 H 0.3962 0.1321 -0.0019 0.143 Uiso 1 1 calc R . .
C31 C 0.3884(3) 0.1920(3) -0.0997(2) 0.0842(14) Uani 1 1 d . . .
H31 H 0.3532 0.1476 -0.1269 0.101 Uiso 1 1 calc R . .
C32 C 0.4151(3) 0.2670(3) -0.1323(2) 0.0736(12) Uani 1 1 d . . .
H32 H 0.3969 0.2759 -0.1825 0.088 Uiso 1 1 calc R . .
C33 C 0.4688(3) 0.3305(3) -0.09189(18) 0.0579(9) Uani 1 1 d . . .
H33 H 0.4866 0.3820 -0.1156 0.069 Uiso 1 1 calc R . .
C34 C 0.8695(3) 0.6783(3) 0.57016(19) 0.0606(9) Uani 1 1 d . . .
H34 H 0.8128 0.6542 0.5506 0.073 Uiso 1 1 calc R . .
C35 C 0.8743(3) 0.7369(3) 0.6292(2) 0.0805(13) Uani 1 1 d . . .
H35 H 0.8216 0.7519 0.6485 0.097 Uiso 1 1 calc R . .
C36 C 0.9550(4) 0.7718(4) 0.6582(3) 0.1004(19) Uani 1 1 d . . .
H36 H 0.9594 0.8125 0.6973 0.120 Uiso 1 1 calc R . .
C37 C 1.0311(4) 0.7465(4) 0.6296(3) 0.113(2) Uani 1 1 d . . .
H37 H 1.0884 0.7687 0.6501 0.136 Uiso 1 1 calc R . .
C38 C 1.0231(3) 0.6882(3) 0.5705(2) 0.0798(13) Uani 1 1 d . . .
H38 H 1.0754 0.6717 0.5512 0.096 Uiso 1 1 calc R . .
C39 C 0.9575(3) 0.2915(3) 0.1589(2) 0.173(4) Uani 1 1 d R A .
H39A H 0.9188 0.2681 0.1919 0.259 Uiso 1 1 calc R . .
H39B H 0.9978 0.3368 0.1837 0.259 Uiso 1 1 calc R . .
H39C H 0.9931 0.2428 0.1430 0.259 Uiso 1 1 calc R . .
C40 C 0.9435(8) 0.3990(7) 0.0584(5) 0.218(6) Uani 1 1 d . A .
H40A H 0.9021 0.4145 0.0147 0.327 Uiso 1 1 calc R . .
H40B H 1.0000 0.3768 0.0453 0.327 Uiso 1 1 calc R . .
H40C H 0.9555 0.4521 0.0888 0.327 Uiso 1 1 calc R . .
C41 C 0.8203(10) 0.2881(10) 0.0998(7) 0.092(4) Uani 0.50 1 d P A 1
H41 H 0.8188 0.2484 0.1390 0.111 Uiso 0.50 1 calc PR A 1
C42 C 0.8176(18) 0.3397(11) 0.0493(12) 0.141(7) Uani 0.50 1 d P A 2
H42 H 0.8106 0.3795 0.0095 0.169 Uiso 0.50 1 calc PR A 2


_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 N1 1.904(2) . ?
Cu1 O1 1.909(2) . ?
Cu1 O2 1.981(2) . ?
Cu1 N5 2.014(3) . ?
Cu2 O3 1.920(2) . ?
Cu2 O4 1.922(2) . ?
Cu2 N2 1.941(2) . ?
Cu2 N3 1.959(2) . ?
Cu3 O6 1.903(2) . ?
Cu3 N4 1.909(2) . ?
Cu3 O5 1.963(2) . ?
Cu3 N6 2.006(3) . ?
O1 C1 1.314(4) . ?
O2 C8 1.280(3) . ?
O3 C7 1.289(3) . ?
O4 C22 1.287(3) . ?
O5 C21 1.279(3) . ?
O6 C28 1.324(4) . ?
O7 C41 1.065(11) . ?
O7 C42 1.162(14) . ?
N1 C7 1.321(4) . ?
N1 N2 1.408(3) . ?
N2 C8 1.318(4) . ?
N3 C21 1.315(4) . ?
N3 N4 1.406(3) . ?
N4 C22 1.316(4) . ?
N5 C29 1.307(5) . ?
N5 C33 1.327(4) . ?
N6 C34 1.323(5) . ?
N6 C38 1.335(4) . ?
N7 C41 1.381(18) . ?
N7 C39 1.397(7) . ?
N7 C40 1.421(11) . ?
N7 C42 1.44(3) . ?
C1 C2 1.402(4) . ?
C1 C6 1.416(4) . ?
C2 C3 1.358(5) . ?
C3 C4 1.387(5) . ?
C4 C5 1.363(5) . ?
C5 C6 1.392(5) . ?
C6 C7 1.473(4) . ?
C8 C9 1.491(4) . ?
C9 C10 1.383(5) . ?
C9 C14 1.385(4) . ?
C10 C11 1.375(5) . ?
C11 C12 1.362(6) . ?
C12 C13 1.374(6) . ?
C13 C14 1.397(4) . ?
C14 C15 1.493(5) . ?
C15 C20 1.388(4) . ?
C15 C16 1.393(4) . ?
C16 C17 1.368(5) . ?
C17 C18 1.383(5) . ?
C18 C19 1.383(5) . ?
C19 C20 1.392(5) . ?
C20 C21 1.488(4) . ?
C22 C23 1.471(4) . ?
C23 C28 1.406(4) . ?
C23 C24 1.407(4) . ?
C24 C25 1.361(5) . ?
C25 C26 1.397(5) . ?
C26 C27 1.367(5) . ?
C27 C28 1.406(4) . ?
C29 C30 1.381(5) . ?
C30 C31 1.349(6) . ?
C31 C32 1.343(6) . ?
C32 C33 1.368(5) . ?
C34 C35 1.378(5) . ?
C35 C36 1.332(7) . ?
C36 C37 1.363(8) . ?
C37 C38 1.376(6) . ?

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
N1 Cu1 O1 91.60(10) . . ?
N1 Cu1 O2 80.89(9) . . ?
O1 Cu1 O2 172.01(9) . . ?
N1 Cu1 N5 165.33(12) . . ?
O1 Cu1 N5 93.03(10) . . ?
O2 Cu1 N5 94.92(10) . . ?
O3 Cu2 O4 93.66(10) . . ?
O3 Cu2 N2 82.01(10) . . ?
O4 Cu2 N2 154.83(10) . . ?
O3 Cu2 N3 150.64(10) . . ?
O4 Cu2 N3 81.73(10) . . ?
N2 Cu2 N3 113.69(10) . . ?
O6 Cu3 N4 91.65(10) . . ?
O6 Cu3 O5 172.48(8) . . ?
N4 Cu3 O5 80.85(10) . . ?
O6 Cu3 N6 92.86(11) . . ?
N4 Cu3 N6 162.72(11) . . ?
O5 Cu3 N6 94.48(10) . . ?
C1 O1 Cu1 125.0(2) . . ?
C8 O2 Cu1 110.84(18) . . ?
C7 O3 Cu2 112.63(19) . . ?
C22 O4 Cu2 113.0(2) . . ?
C21 O5 Cu3 111.40(19) . . ?
C28 O6 Cu3 126.49(18) . . ?
C41 O7 C42 64.7(13) . . ?
C7 N1 N2 112.4(2) . . ?
C7 N1 Cu1 129.0(2) . . ?
N2 N1 Cu1 114.75(18) . . ?
C8 N2 N1 110.6(2) . . ?
C8 N2 Cu2 135.45(19) . . ?
N1 N2 Cu2 111.60(18) . . ?
C21 N3 N4 110.5(2) . . ?
C21 N3 Cu2 135.7(2) . . ?
N4 N3 Cu2 111.08(18) . . ?
C22 N4 N3 113.1(2) . . ?
C22 N4 Cu3 129.9(2) . . ?
N3 N4 Cu3 114.48(19) . . ?
C29 N5 C33 116.8(3) . . ?
C29 N5 Cu1 120.9(2) . . ?
C33 N5 Cu1 122.2(2) . . ?
C34 N6 C38 117.3(3) . . ?
C34 N6 Cu3 121.4(2) . . ?
C38 N6 Cu3 121.2(3) . . ?
C41 N7 C39 101.1(9) . . ?
C41 N7 C40 140.7(10) . . ?
C39 N7 C40 118.0(8) . . ?
C41 N7 C42 50.1(8) . . ?
C39 N7 C42 151.2(10) . . ?
C40 N7 C42 90.8(10) . . ?
O1 C1 C2 117.7(3) . . ?
O1 C1 C6 125.5(3) . . ?
C2 C1 C6 116.7(3) . . ?
C3 C2 C1 122.8(3) . . ?
C2 C3 C4 120.2(3) . . ?
C5 C4 C3 118.5(4) . . ?
C4 C5 C6 122.8(3) . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 117.8(3) . . ?
C1 C6 C7 123.3(3) . . ?
O3 C7 N1 121.2(3) . . ?
O3 C7 C6 119.3(3) . . ?
N1 C7 C6 119.5(3) . . ?
O2 C8 N2 122.9(3) . . ?
O2 C8 C9 118.8(3) . . ?
N2 C8 C9 118.2(2) . . ?
C10 C9 C14 119.9(3) . . ?
C10 C9 C8 118.9(3) . . ?
C14 C9 C8 121.2(3) . . ?
C11 C10 C9 120.4(4) . . ?
C12 C11 C10 120.0(4) . . ?
C11 C12 C13 120.7(3) . . ?
C12 C13 C14 120.1(4) . . ?
C9 C14 C13 118.9(3) . . ?
C9 C14 C15 121.2(3) . . ?
C13 C14 C15 119.7(3) . . ?
C20 C15 C16 118.5(3) . . ?
C20 C15 C14 122.8(3) . . ?
C16 C15 C14 118.6(3) . . ?
C17 C16 C15 121.3(3) . . ?
C16 C17 C18 120.1(3) . . ?
C19 C18 C17 119.6(3) . . ?
C18 C19 C20 120.2(3) . . ?
C15 C20 C19 120.2(3) . . ?
C15 C20 C21 123.0(3) . . ?
C19 C20 C21 116.9(3) . . ?
O5 C21 N3 122.7(3) . . ?
O5 C21 C20 118.4(3) . . ?
N3 C21 C20 118.8(2) . . ?
O4 C22 N4 121.1(3) . . ?
O4 C22 C23 119.2(3) . . ?
N4 C22 C23 119.7(2) . . ?
C28 C23 C24 118.6(3) . . ?
C28 C23 C22 123.5(3) . . ?
C24 C23 C22 117.9(3) . . ?
C25 C24 C23 122.9(3) . . ?
C24 C25 C26 118.3(3) . . ?
C27 C26 C25 120.4(3) . . ?
C26 C27 C28 122.0(3) . . ?
O6 C28 C27 116.9(3) . . ?
O6 C28 C23 125.4(3) . . ?
C27 C28 C23 117.7(3) . . ?
N5 C29 C30 123.5(4) . . ?
C31 C30 C29 118.9(4) . . ?
C32 C31 C30 118.2(4) . . ?
C31 C32 C33 120.2(4) . . ?
N5 C33 C32 122.4(4) . . ?
N6 C34 C35 123.1(4) . . ?
C36 C35 C34 119.3(5) . . ?
C35 C36 C37 118.7(4) . . ?
C36 C37 C38 119.9(5) . . ?
N6 C38 C37 121.5(4) . . ?
O7 C41 N7 129.0(18) . . ?
O7 C42 N7 116(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 983129'
#######################################################################
#
#                 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_p

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41.50 H51.50 Cu3 N10.50 O11.50'
_chemical_formula_weight         1072.05

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/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                   41.720(3)
_cell_length_b                   8.6534(5)
_cell_length_c                   28.881(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.329(5)
_cell_angle_gamma                90.00
_cell_volume                     8999.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7898
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      25

_exptl_crystal_description       rhombic
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4424
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      113(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  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28465
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7898
_reflns_number_gt                6183
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.0600P)²+130.0610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7898
_refine_ls_number_parameters     640
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1666
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.051
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.12917(2) 0.97300(8) 0.32318(3) 0.02061(19) Uani 1 1 d . . .
Cu2 Cu 0.086568(18) 0.88220(8) 0.14455(3) 0.01766(19) Uani 1 1 d . . .
Cu3 Cu 0.112515(18) 0.89683(8) 0.00815(3) 0.01568(18) Uani 1 1 d . . .
O1 O 0.11467(12) 0.8007(4) 0.34926(15) 0.0233(9) Uani 1 1 d . . .
O2 O 0.06904(11) 0.7424(5) 0.17962(15) 0.0219(9) Uani 1 1 d . . .
O3 O 0.13877(11) 1.1456(4) 0.28729(15) 0.0200(9) Uani 1 1 d . . .
O4 O 0.15681(10) 0.9089(5) 0.07956(15) 0.0213(9) Uani 1 1 d . . .
O5 O 0.04658(10) 0.8298(5) 0.07410(15) 0.0197(9) Uani 1 1 d . . .
O6 O 0.06854(10) 0.8406(4) -0.05617(15) 0.0181(8) Uani 1 1 d . . .
N1 N 0.10723(12) 0.8874(5) 0.25285(18) 0.0173(10) Uani 1 1 d . . .
N2 N 0.11151(12) 0.9795(5) 0.21562(18) 0.0158(10) Uani 1 1 d . . .
N3 N 0.11358(12) 0.9108(5) 0.10568(18) 0.0177(10) Uani 1 1 d . . .
N4 N 0.08856(12) 0.8970(6) 0.04969(18) 0.0185(10) Uani 1 1 d . . .
N5 N 0.20563(13) 0.8709(6) -0.01712(19) 0.0193(10) Uani 1 1 d . . .
N6 N 0.16463(13) 0.6538(5) -0.06365(18) 0.0175(10) Uani 1 1 d . . .
N7 N 0.14370(12) 0.8595(5) -0.02683(18) 0.0151(10) Uani 1 1 d . . .
N8 N 0.15027(13) 0.9114(5) -0.10563(19) 0.0192(10) Uani 1 1 d . . .
C1 C 0.09213(15) 0.6873(6) 0.3202(2) 0.0192(12) Uani 1 1 d . . .
C2 C 0.07762(15) 0.6643(6) 0.2640(2) 0.0178(12) Uani 1 1 d . . .
C3 C 0.05458(16) 0.5357(7) 0.2390(3) 0.0258(14) Uani 1 1 d . . .
H3A H 0.0451 0.5201 0.2017 0.031 Uiso 1 1 calc R . .
C4 C 0.04529(17) 0.4323(8) 0.2661(3) 0.0275(14) Uani 1 1 d . . .
H4A H 0.0297 0.3466 0.2479 0.033 Uiso 1 1 calc R . .
C5 C 0.05914(16) 0.4545(7) 0.3212(3) 0.0264(14) Uani 1 1 d . . .
H5A H 0.0530 0.3835 0.3406 0.032 Uiso 1 1 calc R . .
C6 C 0.08152(16) 0.5789(7) 0.3468(2) 0.0240(13) Uani 1 1 d . . .
H6A H 0.0903 0.5931 0.3839 0.029 Uiso 1 1 calc R . .
C7 C 0.13618(15) 1.2221(6) 0.2059(2) 0.0167(12) Uani 1 1 d . . .
C8 C 0.16025(14) 1.1779(7) 0.1880(2) 0.0171(12) Uani 1 1 d . . .
C9 C 0.16507(16) 1.2805(7) 0.1542(2) 0.0229(13) Uani 1 1 d . . .
H9A H 0.1807 1.2523 0.1405 0.028 Uiso 1 1 calc R . .
C10 C 0.14733(17) 1.4215(7) 0.1407(2) 0.0267(14) Uani 1 1 d . . .
H10A H 0.1504 1.4886 0.1172 0.032 Uiso 1 1 calc R . .
C11 C 0.12519(17) 1.4661(7) 0.1609(2) 0.0266(14) Uani 1 1 d . . .
H11A H 0.1138 1.5652 0.1523 0.032 Uiso 1 1 calc R . .
C12 C 0.11929(16) 1.3683(7) 0.1936(2) 0.0226(13) Uani 1 1 d . . .
H12A H 0.1040 1.3994 0.2076 0.027 Uiso 1 1 calc R . .
C13 C 0.17862(15) 0.9136(7) 0.1735(2) 0.0171(12) Uani 1 1 d . . .
C14 C 0.18238(14) 1.0359(7) 0.2076(2) 0.0167(12) Uani 1 1 d . . .
C15 C 0.20991(16) 1.0231(7) 0.2615(2) 0.0221(13) Uani 1 1 d . . .
H15A H 0.2124 1.1024 0.2858 0.027 Uiso 1 1 calc R . .
C16 C 0.23350(16) 0.8986(8) 0.2802(2) 0.0265(14) Uani 1 1 d . . .
H16A H 0.2520 0.8930 0.3171 0.032 Uiso 1 1 calc R . .
C17 C 0.23040(18) 0.7809(8) 0.2456(3) 0.0307(15) Uani 1 1 d . . .
H17A H 0.2469 0.6953 0.2584 0.037 Uiso 1 1 calc R . .
C18 C 0.20284(16) 0.7899(7) 0.1918(2) 0.0246(13) Uani 1 1 d . . .
H18A H 0.2007 0.7105 0.1677 0.030 Uiso 1 1 calc R . .
C19 C 0.03527(15) 0.8268(6) -0.0617(2) 0.0173(12) Uani 1 1 d . . .
C20 C 0.02691(15) 0.8294(6) -0.0193(2) 0.0163(12) Uani 1 1 d . . .
C21 C -0.01006(16) 0.8083(7) -0.0320(2) 0.0212(13) Uani 1 1 d . . .
H21A H -0.0154 0.8088 -0.0037 0.025 Uiso 1 1 calc R . .
C22 C -0.03868(16) 0.7871(7) -0.0835(2) 0.0229(13) Uani 1 1 d . . .
H22A H -0.0634 0.7740 -0.0907 0.027 Uiso 1 1 calc R . .
C23 C -0.03089(16) 0.7851(7) -0.1253(2) 0.0224(13) Uani 1 1 d . . .
H23A H -0.0504 0.7705 -0.1612 0.027 Uiso 1 1 calc R . .
C24 C 0.00497(16) 0.8042(7) -0.1142(2) 0.0217(13) Uani 1 1 d . . .
H24A H 0.0096 0.8021 -0.1432 0.026 Uiso 1 1 calc R . .
C25 C 0.08482(14) 0.7685(7) 0.2304(2) 0.0169(12) Uani 1 1 d . . .
C26 C 0.12884(14) 1.1100(6) 0.2389(2) 0.0168(12) Uani 1 1 d . . .
C27 C 0.14784(15) 0.9126(7) 0.1159(2) 0.0185(12) Uani 1 1 d . . .
C28 C 0.05499(15) 0.8536(6) 0.0371(2) 0.0163(12) Uani 1 1 d . . .
C29 C 0.14263(15) 0.6899(6) -0.0386(2) 0.0172(12) Uani 1 1 d . . .
H29A H 0.1524 0.6308 -0.0048 0.021 Uiso 1 1 calc R . .
H29B H 0.1166 0.6578 -0.0628 0.021 Uiso 1 1 calc R . .
C30 C 0.20306(16) 0.7023(7) -0.0278(2) 0.0205(12) Uani 1 1 d . . .
H30A H 0.2182 0.6760 -0.0444 0.025 Uiso 1 1 calc R . .
H30B H 0.2133 0.6454 0.0065 0.025 Uiso 1 1 calc R . .
C31 C 0.18348(15) 0.9036(7) 0.0079(2) 0.0181(12) Uani 1 1 d . . .
H31A H 0.1850 1.0153 0.0161 0.022 Uiso 1 1 calc R . .
H31B H 0.1940 0.8464 0.0422 0.022 Uiso 1 1 calc R . .
C32 C 0.12851(16) 0.9438(7) -0.0788(2) 0.0176(12) Uani 1 1 d . . .
H32A H 0.1024 0.9127 -0.1028 0.021 Uiso 1 1 calc R . .
H32B H 0.1289 1.0563 -0.0722 0.021 Uiso 1 1 calc R . .
C33 C 0.14917(16) 0.7388(6) -0.1143(2) 0.0169(12) Uani 1 1 d . . .
H33A H 0.1232 0.7060 -0.1384 0.020 Uiso 1 1 calc R . .
H33B H 0.1635 0.7134 -0.1321 0.020 Uiso 1 1 calc R . .
C34 C 0.19031(15) 0.9546(7) -0.0675(2) 0.0193(12) Uani 1 1 d . . .
H34A H 0.2052 0.9318 -0.0846 0.023 Uiso 1 1 calc R . .
H34B H 0.1919 1.0670 -0.0603 0.023 Uiso 1 1 calc R . .
O1S O 0.0646(2) 1.0855(9) 0.3029(3) 0.0254(19) Uani 0.50 1 d P . .
O2S O 0.18991(14) 0.8460(6) 0.3497(2) 0.0417(12) Uani 1 1 d . . .
O3S O 0.10411(11) 1.1683(4) -0.00871(16) 0.0219(9) Uani 1 1 d . . .
N1S N 0.0125(3) 0.9430(11) 0.2526(5) 0.027(2) Uani 0.50 1 d P . .
N2S N 0.21112(16) 0.6052(8) 0.3444(2) 0.0420(15) Uani 1 1 d . . .
N3S N 0.05575(13) 1.3401(6) -0.0416(2) 0.0234(11) Uani 1 1 d . . .
C1S C 0.0411(3) 1.0298(15) 0.2601(5) 0.024(3) Uani 0.50 1 d P . .
H1SA H 0.0434 1.0503 0.2296 0.029 Uiso 0.50 1 calc PR . .
C2S C 0.0115(2) 0.8830(10) 0.2989(4) 0.045(2) Uani 1 1 d . . .
H2SA H 0.008(2) 0.766(12) 0.298(3) 0.067 Uiso 1 1 d . . .
H2SB H 0.043(2) 0.912(10) 0.319(3) 0.067 Uiso 1 1 d . . .
H2SC H 0.006(3) 0.908(12) 0.319(4) 0.067 Uiso 1 1 d . . .
C3S C 0.1872(2) 0.7253(9) 0.3246(3) 0.0452(19) Uani 1 1 d . . .
H3SA H 0.1668 0.7169 0.2890 0.054 Uiso 1 1 calc R . .
C4S C 0.2415(2) 0.6107(10) 0.3984(3) 0.051(2) Uani 1 1 d . . .
H4SA H 0.2402 0.7066 0.4154 0.077 Uiso 1 1 calc R . .
H4SB H 0.2649 0.6075 0.3984 0.077 Uiso 1 1 calc R . .
H4SC H 0.2401 0.5219 0.4184 0.077 Uiso 1 1 calc R . .
C5S C 0.2092(2) 0.4742(10) 0.3141(4) 0.065(3) Uani 1 1 d . . .
H5SA H 0.1875 0.4826 0.2779 0.098 Uiso 1 1 calc R . .
H5SB H 0.2070 0.3809 0.3316 0.098 Uiso 1 1 calc R . .
H5SC H 0.2318 0.4679 0.3116 0.098 Uiso 1 1 calc R . .
C6S C 0.07127(17) 1.2057(7) -0.0410(2) 0.0231(13) Uani 1 1 d . . .
H6SA H 0.0561 1.1316 -0.0673 0.028 Uiso 1 1 calc R . .
C7S C 0.01751(18) 1.3755(8) -0.0823(3) 0.0372(17) Uani 1 1 d . . .
H7SA H 0.0068 1.2877 -0.1068 0.056 Uiso 1 1 calc R . .
H7SB H 0.0171 1.4673 -0.1024 0.056 Uiso 1 1 calc R . .
H7SC H 0.0029 1.3952 -0.0648 0.056 Uiso 1 1 calc R . .
C8S C 0.0760(2) 1.4579(8) -0.0017(3) 0.0396(18) Uani 1 1 d . . .
H8SA H 0.1011 1.4205 0.0234 0.059 Uiso 1 1 calc R . .
H8SB H 0.0631 1.4810 0.0179 0.059 Uiso 1 1 calc R . .
H8SC H 0.0776 1.5518 -0.0195 0.059 Uiso 1 1 calc R . .
O1W O 0.17266(13) 0.3300(5) -0.05931(18) 0.0337(11) Uani 1 1 d D . .
H1WC H 0.1545(11) 0.291(6) -0.0841(18) 0.040 Uiso 1 1 d D . .
H1WD H 0.1731(16) 0.4230(14) -0.057(3) 0.040 Uiso 1 1 d D . .
O2W O 0.17408(13) 0.3217(6) 0.03720(19) 0.0390(12) Uani 1 1 d D . .
H2WC H 0.1540(10) 0.292(8) 0.031(2) 0.047 Uiso 1 1 d D . .
H2WD H 0.1775(16) 0.328(10) 0.0123(16) 0.047 Uiso 1 1 d D . .
O3W O 0.23547(17) 0.5233(7) 0.0953(2) 0.0552(15) Uani 1 1 d D . .
H3WC H 0.2154(9) 0.482(7) 0.083(3) 0.066 Uiso 1 1 d D . .
H3WD H 0.2545(10) 0.473(7) 0.109(4) 0.066 Uiso 1 1 d 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 O1 1.902(4) . ?
Cu1 N1 1.907(5) . ?
Cu1 O3 1.971(4) . ?
Cu1 N8 2.043(5) 6_576 ?
Cu2 O5 1.924(4) . ?
Cu2 O2 1.943(4) . ?
Cu2 N2 1.961(5) . ?
Cu2 N3 1.967(5) . ?
Cu3 O6 1.901(4) . ?
Cu3 N4 1.910(5) . ?
Cu3 O4 1.957(4) . ?
Cu3 N7 2.036(4) . ?
Cu3 O3S 2.388(4) . ?
O1 C1 1.325(7) . ?
O2 C25 1.288(7) . ?
O3 C26 1.278(7) . ?
O4 C27 1.282(7) . ?
O5 C28 1.299(7) . ?
O6 C19 1.320(7) . ?
N1 C25 1.319(7) . ?
N1 N2 1.420(6) . ?
N2 C26 1.327(7) . ?
N3 C27 1.305(7) . ?
N3 N4 1.419(6) . ?
N4 C28 1.311(7) . ?
N5 C34 1.454(7) . ?
N5 C31 1.460(7) . ?
N5 C30 1.484(7) . ?
N6 C29 1.460(7) . ?
N6 C30 1.464(7) . ?
N6 C33 1.466(7) . ?
N7 C31 1.492(7) . ?
N7 C32 1.492(7) . ?
N7 C29 1.502(7) . ?
N8 C32 1.488(7) . ?
N8 C33 1.511(7) . ?
N8 C34 1.512(7) . ?
N8 Cu1 2.043(5) 6_575 ?
C1 C6 1.417(8) . ?
C1 C2 1.432(8) . ?
C2 C3 1.408(8) . ?
C2 C25 1.462(8) . ?
C3 C4 1.367(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.404(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.372(9) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.396(8) . ?
C7 C12 1.404(8) . ?
C7 C26 1.497(8) . ?
C8 C9 1.407(8) . ?
C8 C14 1.468(8) . ?
C9 C10 1.377(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.373(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(9) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.381(8) . ?
C13 C14 1.400(8) . ?
C13 C27 1.502(8) . ?
C14 C15 1.396(8) . ?
C15 C16 1.372(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.391(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.415(8) . ?
C19 C20 1.432(8) . ?
C20 C21 1.406(8) . ?
C20 C28 1.464(8) . ?
C21 C22 1.370(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.400(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.373(8) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O1S C1S 1.224(14) . ?
O2S C3S 1.242(9) . ?
O3S C6S 1.249(7) . ?
N1S N1S 0.974(19) 2 ?
N1S C1S 1.332(15) . ?
N1S C2S 1.408(14) 2 ?
N1S C2S 1.454(14) . ?
N2S C3S 1.352(10) . ?
N2S C5S 1.410(10) . ?
N2S C4S 1.430(9) . ?
N3S C6S 1.327(8) . ?
N3S C8S 1.448(8) . ?
N3S C7S 1.458(8) . ?
C1S H1SA 0.9500 . ?
C2S N1S 1.408(14) 2 ?
C2S H2SA 1.02(10) . ?
C2S H2SB 1.16(9) . ?
C2S H2SC 0.77(10) . ?
C3S H3SA 0.9500 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
O1W H1WC 0.809(10) . ?
O1W H1WD 0.806(10) . ?
O2W H2WC 0.809(10) . ?
O2W H2WD 0.803(10) . ?
O3W H3WC 0.808(10) . ?
O3W H3WD 0.809(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 92.27(18) . . ?
O1 Cu1 O3 172.82(17) . . ?
N1 Cu1 O3 81.37(18) . . ?
O1 Cu1 N8 92.70(17) . 6_576 ?
N1 Cu1 N8 173.4(2) . 6_576 ?
O3 Cu1 N8 93.40(17) . 6_576 ?
O5 Cu2 O2 92.92(16) . . ?
O5 Cu2 N2 157.89(17) . . ?
O2 Cu2 N2 82.07(17) . . ?
O5 Cu2 N3 82.34(17) . . ?
O2 Cu2 N3 148.33(18) . . ?
N2 Cu2 N3 112.91(18) . . ?
O6 Cu3 N4 93.50(17) . . ?
O6 Cu3 O4 167.31(17) . . ?
N4 Cu3 O4 81.57(17) . . ?
O6 Cu3 N7 91.01(17) . . ?
N4 Cu3 N7 168.48(19) . . ?
O4 Cu3 N7 91.80(17) . . ?
O6 Cu3 O3S 94.73(15) . . ?
N4 Cu3 O3S 93.31(18) . . ?
O4 Cu3 O3S 97.21(16) . . ?
N7 Cu3 O3S 96.88(16) . . ?
C1 O1 Cu1 126.6(4) . . ?
C25 O2 Cu2 111.9(4) . . ?
C26 O3 Cu1 110.6(3) . . ?
C27 O4 Cu3 110.7(3) . . ?
C28 O5 Cu2 112.5(3) . . ?
C19 O6 Cu3 125.4(3) . . ?
C25 N1 N2 113.2(4) . . ?
C25 N1 Cu1 131.8(4) . . ?
N2 N1 Cu1 114.3(3) . . ?
C26 N2 N1 109.7(4) . . ?
C26 N2 Cu2 139.6(4) . . ?
N1 N2 Cu2 110.4(3) . . ?
C27 N3 N4 110.5(5) . . ?
C27 N3 Cu2 138.5(4) . . ?
N4 N3 Cu2 109.6(3) . . ?
C28 N4 N3 114.1(5) . . ?
C28 N4 Cu3 130.5(4) . . ?
N3 N4 Cu3 113.5(3) . . ?
C34 N5 C31 109.3(4) . . ?
C34 N5 C30 109.4(4) . . ?
C31 N5 C30 107.3(4) . . ?
C29 N6 C30 109.1(4) . . ?
C29 N6 C33 108.5(4) . . ?
C30 N6 C33 109.5(4) . . ?
C31 N7 C32 108.4(4) . . ?
C31 N7 C29 107.3(4) . . ?
C32 N7 C29 107.5(4) . . ?
C31 N7 Cu3 113.5(3) . . ?
C32 N7 Cu3 111.6(3) . . ?
C29 N7 Cu3 108.3(3) . . ?
C32 N8 C33 107.3(4) . . ?
C32 N8 C34 108.3(4) . . ?
C33 N8 C34 107.2(4) . . ?
C32 N8 Cu1 111.4(3) . 6_575 ?
C33 N8 Cu1 110.8(3) . 6_575 ?
C34 N8 Cu1 111.6(3) . 6_575 ?
O1 C1 C6 117.6(5) . . ?
O1 C1 C2 125.4(5) . . ?
C6 C1 C2 117.0(5) . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 C25 117.6(5) . . ?
C1 C2 C25 123.8(5) . . ?
C4 C3 C2 122.8(6) . . ?
C4 C3 H3A 118.6 . . ?
C2 C3 H3A 118.6 . . ?
C3 C4 C5 119.0(6) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C1 122.7(6) . . ?
C5 C6 H6A 118.6 . . ?
C1 C6 H6A 118.6 . . ?
C8 C7 C12 121.1(5) . . ?
C8 C7 C26 118.4(5) . . ?
C12 C7 C26 120.5(5) . . ?
C7 C8 C9 117.8(5) . . ?
C7 C8 C14 121.0(5) . . ?
C9 C8 C14 121.0(5) . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C7 119.1(6) . . ?
C11 C12 H12A 120.5 . . ?
C7 C12 H12A 120.5 . . ?
C18 C13 C14 121.0(5) . . ?
C18 C13 C27 118.1(5) . . ?
C14 C13 C27 120.8(5) . . ?
C15 C14 C13 117.5(5) . . ?
C15 C14 C8 120.0(5) . . ?
C13 C14 C8 122.4(5) . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C18 119.2(6) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
C13 C18 C17 120.3(6) . . ?
C13 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
O6 C19 C24 117.3(5) . . ?
O6 C19 C20 126.2(5) . . ?
C24 C19 C20 116.6(5) . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 C28 117.6(5) . . ?
C19 C20 C28 123.4(5) . . ?
C22 C21 C20 122.7(5) . . ?
C22 C21 H21A 118.7 . . ?
C20 C21 H21A 118.7 . . ?
C21 C22 C23 118.9(5) . . ?
C21 C22 H22A 120.6 . . ?
C23 C22 H22A 120.6 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C19 123.0(5) . . ?
C23 C24 H24A 118.5 . . ?
C19 C24 H24A 118.5 . . ?
O2 C25 N1 121.6(5) . . ?
O2 C25 C2 119.2(5) . . ?
N1 C25 C2 119.1(5) . . ?
O3 C26 N2 123.6(5) . . ?
O3 C26 C7 118.9(5) . . ?
N2 C26 C7 117.5(5) . . ?
O4 C27 N3 123.6(5) . . ?
O4 C27 C13 117.8(5) . . ?
N3 C27 C13 118.5(5) . . ?
O5 C28 N4 120.7(5) . . ?
O5 C28 C20 119.8(5) . . ?
N4 C28 C20 119.5(5) . . ?
N6 C29 N7 111.6(4) . . ?
N6 C29 H29A 109.3 . . ?
N7 C29 H29A 109.3 . . ?
N6 C29 H29B 109.3 . . ?
N7 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
N6 C30 N5 111.6(4) . . ?
N6 C30 H30A 109.3 . . ?
N5 C30 H30A 109.3 . . ?
N6 C30 H30B 109.3 . . ?
N5 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
N5 C31 N7 112.6(4) . . ?
N5 C31 H31A 109.1 . . ?
N7 C31 H31A 109.1 . . ?
N5 C31 H31B 109.1 . . ?
N7 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
N8 C32 N7 111.8(4) . . ?
N8 C32 H32A 109.3 . . ?
N7 C32 H32A 109.3 . . ?
N8 C32 H32B 109.3 . . ?
N7 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
N6 C33 N8 111.6(4) . . ?
N6 C33 H33A 109.3 . . ?
N8 C33 H33A 109.3 . . ?
N6 C33 H33B 109.3 . . ?
N8 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
N5 C34 N8 111.8(4) . . ?
N5 C34 H34A 109.3 . . ?
N8 C34 H34A 109.3 . . ?
N5 C34 H34B 109.3 . . ?
N8 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C6S O3S Cu3 113.6(4) . . ?
N1S N1S C1S 145.6(7) 2 . ?
N1S N1S C2S 72.7(12) 2 2 ?
C1S N1S C2S 118.6(10) . 2 ?
N1S N1S C2S 67.6(12) 2 . ?
C1S N1S C2S 119.5(10) . . ?
C2S N1S C2S 120.4(9) 2 . ?
C3S N2S C5S 124.0(7) . . ?
C3S N2S C4S 119.5(7) . . ?
C5S N2S C4S 116.5(7) . . ?
C6S N3S C8S 121.4(5) . . ?
C6S N3S C7S 121.5(5) . . ?
C8S N3S C7S 117.1(5) . . ?
O1S C1S N1S 125.6(12) . . ?
O1S C1S H1SA 117.2 . . ?
N1S C1S H1SA 117.2 . . ?
N1S C2S N1S 39.8(8) 2 . ?
N1S C2S H2SA 109(5) 2 . ?
N1S C2S H2SA 113(5) . . ?
N1S C2S H2SB 118(4) 2 . ?
N1S C2S H2SB 80(4) . . ?
H2SA C2S H2SB 109(6) . . ?
N1S C2S H2SC 112(8) 2 . ?
N1S C2S H2SC 140(8) . . ?
H2SA C2S H2SC 102(9) . . ?
H2SB C2S H2SC 106(8) . . ?
O2S C3S N2S 124.8(7) . . ?
O2S C3S H3SA 117.6 . . ?
N2S C3S H3SA 117.6 . . ?
N2S C4S H4SA 109.5 . . ?
N2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
N2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N2S C5S H5SA 109.5 . . ?
N2S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
N2S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O3S C6S N3S 125.5(6) . . ?
O3S C6S H6SA 117.2 . . ?
N3S C6S H6SA 117.2 . . ?
N3S C7S H7SA 109.5 . . ?
N3S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
N3S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
N3S C8S H8SA 109.5 . . ?
N3S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
N3S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
H1WC O1W H1WD 117(3) . . ?
H2WC O2W H2WD 118(3) . . ?
H3WC O3W H3WD 121(3) . . ?

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
N1 Cu1 O1 C1 -9.3(5) . . . . ?
O3 Cu1 O1 C1 18.3(16) . . . . ?
N8 Cu1 O1 C1 166.4(4) 6_576 . . . ?
O5 Cu2 O2 C25 -165.8(4) . . . . ?
N2 Cu2 O2 C25 -7.4(4) . . . . ?
N3 Cu2 O2 C25 114.1(4) . . . . ?
O1 Cu1 O3 C26 -33.1(15) . . . . ?
N1 Cu1 O3 C26 -5.2(4) . . . . ?
N8 Cu1 O3 C26 178.9(4) 6_576 . . . ?
O6 Cu3 O4 C27 -68.6(9) . . . . ?
N4 Cu3 O4 C27 -0.8(4) . . . . ?
N7 Cu3 O4 C27 -171.3(4) . . . . ?
O3S Cu3 O4 C27 91.5(4) . . . . ?
O2 Cu2 O5 C28 -155.2(4) . . . . ?
N2 Cu2 O5 C28 128.7(5) . . . . ?
N3 Cu2 O5 C28 -6.7(4) . . . . ?
N4 Cu3 O6 C19 5.1(4) . . . . ?
O4 Cu3 O6 C19 71.7(9) . . . . ?
N7 Cu3 O6 C19 174.5(4) . . . . ?
O3S Cu3 O6 C19 -88.5(4) . . . . ?
O1 Cu1 N1 C25 11.0(5) . . . . ?
O3 Cu1 N1 C25 -165.7(5) . . . . ?
N8 Cu1 N1 C25 -128.0(15) 6_576 . . . ?
O1 Cu1 N1 N2 -179.0(3) . . . . ?
O3 Cu1 N1 N2 4.4(3) . . . . ?
N8 Cu1 N1 N2 42.1(18) 6_576 . . . ?
C25 N1 N2 C26 169.1(4) . . . . ?
Cu1 N1 N2 C26 -2.8(5) . . . . ?
C25 N1 N2 Cu2 -6.4(5) . . . . ?
Cu1 N1 N2 Cu2 -178.3(2) . . . . ?
O5 Cu2 N2 C26 -87.9(7) . . . . ?
O2 Cu2 N2 C26 -166.0(6) . . . . ?
N3 Cu2 N2 C26 43.0(6) . . . . ?
O5 Cu2 N2 N1 85.5(6) . . . . ?
O2 Cu2 N2 N1 7.4(3) . . . . ?
N3 Cu2 N2 N1 -143.5(3) . . . . ?
O5 Cu2 N3 C27 -157.9(6) . . . . ?
O2 Cu2 N3 C27 -74.8(7) . . . . ?
N2 Cu2 N3 C27 38.8(6) . . . . ?
O5 Cu2 N3 N4 7.1(3) . . . . ?
O2 Cu2 N3 N4 90.2(4) . . . . ?
N2 Cu2 N3 N4 -156.2(3) . . . . ?
C27 N3 N4 C28 162.8(5) . . . . ?
Cu2 N3 N4 C28 -6.6(5) . . . . ?
C27 N3 N4 Cu3 -3.2(6) . . . . ?
Cu2 N3 N4 Cu3 -172.6(2) . . . . ?
O6 Cu3 N4 C28 7.3(5) . . . . ?
O4 Cu3 N4 C28 -160.9(5) . . . . ?
N7 Cu3 N4 C28 -105.6(10) . . . . ?
O3S Cu3 N4 C28 102.3(5) . . . . ?
O6 Cu3 N4 N3 170.4(4) . . . . ?
O4 Cu3 N4 N3 2.2(4) . . . . ?
N7 Cu3 N4 N3 57.5(11) . . . . ?
O3S Cu3 N4 N3 -94.6(4) . . . . ?
O6 Cu3 N7 C31 174.6(4) . . . . ?
N4 Cu3 N7 C31 -72.3(10) . . . . ?
O4 Cu3 N7 C31 -17.8(4) . . . . ?
O3S Cu3 N7 C31 79.7(4) . . . . ?
O6 Cu3 N7 C32 51.8(4) . . . . ?
N4 Cu3 N7 C32 164.9(8) . . . . ?
O4 Cu3 N7 C32 -140.6(4) . . . . ?
O3S Cu3 N7 C32 -43.1(4) . . . . ?
O6 Cu3 N7 C29 -66.4(3) . . . . ?
N4 Cu3 N7 C29 46.8(11) . . . . ?
O4 Cu3 N7 C29 101.3(3) . . . . ?
O3S Cu3 N7 C29 -161.2(3) . . . . ?
Cu1 O1 C1 C6 -172.9(4) . . . . ?
Cu1 O1 C1 C2 7.3(8) . . . . ?
O1 C1 C2 C3 178.5(5) . . . . ?
C6 C1 C2 C3 -1.2(8) . . . . ?
O1 C1 C2 C25 -2.5(9) . . . . ?
C6 C1 C2 C25 177.8(5) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C25 C2 C3 C4 -178.6(5) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C4 C5 C6 C1 -1.1(9) . . . . ?
O1 C1 C6 C5 -178.2(5) . . . . ?
C2 C1 C6 C5 1.6(8) . . . . ?
C12 C7 C8 C9 -4.2(8) . . . . ?
C26 C7 C8 C9 176.1(5) . . . . ?
C12 C7 C8 C14 170.3(5) . . . . ?
C26 C7 C8 C14 -9.4(8) . . . . ?
C7 C8 C9 C10 1.8(8) . . . . ?
C14 C8 C9 C10 -172.7(5) . . . . ?
C8 C9 C10 C11 1.4(9) . . . . ?
C9 C10 C11 C12 -2.2(9) . . . . ?
C10 C11 C12 C7 -0.1(9) . . . . ?
C8 C7 C12 C11 3.4(8) . . . . ?
C26 C7 C12 C11 -176.9(5) . . . . ?
C18 C13 C14 C15 -4.1(8) . . . . ?
C27 C13 C14 C15 175.2(5) . . . . ?
C18 C13 C14 C8 172.0(5) . . . . ?
C27 C13 C14 C8 -8.7(8) . . . . ?
C7 C8 C14 C15 -65.4(7) . . . . ?
C9 C8 C14 C15 108.9(6) . . . . ?
C7 C8 C14 C13 118.6(6) . . . . ?
C9 C8 C14 C13 -67.1(7) . . . . ?
C13 C14 C15 C16 2.6(8) . . . . ?
C8 C14 C15 C16 -173.6(5) . . . . ?
C14 C15 C16 C17 -0.2(9) . . . . ?
C15 C16 C17 C18 -0.7(10) . . . . ?
C14 C13 C18 C17 3.3(9) . . . . ?
C27 C13 C18 C17 -176.1(6) . . . . ?
C16 C17 C18 C13 -0.8(10) . . . . ?
Cu3 O6 C19 C24 171.8(4) . . . . ?
Cu3 O6 C19 C20 -9.6(8) . . . . ?
O6 C19 C20 C21 -178.0(5) . . . . ?
C24 C19 C20 C21 0.6(8) . . . . ?
O6 C19 C20 C28 2.2(9) . . . . ?
C24 C19 C20 C28 -179.2(5) . . . . ?
C19 C20 C21 C22 -0.8(9) . . . . ?
C28 C20 C21 C22 179.0(5) . . . . ?
C20 C21 C22 C23 0.5(9) . . . . ?
C21 C22 C23 C24 0.0(9) . . . . ?
C22 C23 C24 C19 -0.2(9) . . . . ?
O6 C19 C24 C23 178.6(5) . . . . ?
C20 C19 C24 C23 -0.1(8) . . . . ?
Cu2 O2 C25 N1 6.2(6) . . . . ?
Cu2 O2 C25 C2 -174.1(4) . . . . ?
N2 N1 C25 O2 0.2(7) . . . . ?
Cu1 N1 C25 O2 170.4(4) . . . . ?
N2 N1 C25 C2 -179.5(4) . . . . ?
Cu1 N1 C25 C2 -9.4(8) . . . . ?
C3 C2 C25 O2 2.4(8) . . . . ?
C1 C2 C25 O2 -176.6(5) . . . . ?
C3 C2 C25 N1 -177.9(5) . . . . ?
C1 C2 C25 N1 3.1(8) . . . . ?
Cu1 O3 C26 N2 5.5(6) . . . . ?
Cu1 O3 C26 C7 -176.0(4) . . . . ?
N1 N2 C26 O3 -2.0(7) . . . . ?
Cu2 N2 C26 O3 171.5(4) . . . . ?
N1 N2 C26 C7 179.5(4) . . . . ?
Cu2 N2 C26 C7 -7.0(8) . . . . ?
C8 C7 C26 O3 116.6(6) . . . . ?
C12 C7 C26 O3 -63.1(7) . . . . ?
C8 C7 C26 N2 -64.8(7) . . . . ?
C12 C7 C26 N2 115.5(6) . . . . ?
Cu3 O4 C27 N3 -1.0(7) . . . . ?
Cu3 O4 C27 C13 176.9(4) . . . . ?
N4 N3 C27 O4 2.8(8) . . . . ?
Cu2 N3 C27 O4 167.7(4) . . . . ?
N4 N3 C27 C13 -175.1(5) . . . . ?
Cu2 N3 C27 C13 -10.2(9) . . . . ?
C18 C13 C27 O4 -60.5(7) . . . . ?
C14 C13 C27 O4 120.2(6) . . . . ?
C18 C13 C27 N3 117.5(6) . . . . ?
C14 C13 C27 N3 -61.9(7) . . . . ?
Cu2 O5 C28 N4 4.9(6) . . . . ?
Cu2 O5 C28 C20 -176.0(4) . . . . ?
N3 N4 C28 O5 1.3(7) . . . . ?
Cu3 N4 C28 O5 164.3(4) . . . . ?
N3 N4 C28 C20 -177.7(5) . . . . ?
Cu3 N4 C28 C20 -14.7(8) . . . . ?
C21 C20 C28 O5 11.3(8) . . . . ?
C19 C20 C28 O5 -168.9(5) . . . . ?
C21 C20 C28 N4 -169.6(5) . . . . ?
C19 C20 C28 N4 10.2(8) . . . . ?
C30 N6 C29 N7 58.7(6) . . . . ?
C33 N6 C29 N7 -60.6(6) . . . . ?
C31 N7 C29 N6 -56.9(5) . . . . ?
C32 N7 C29 N6 59.5(5) . . . . ?
Cu3 N7 C29 N6 -179.7(3) . . . . ?
C29 N6 C30 N5 -60.2(5) . . . . ?
C33 N6 C30 N5 58.5(6) . . . . ?
C34 N5 C30 N6 -58.6(6) . . . . ?
C31 N5 C30 N6 59.9(6) . . . . ?
C34 N5 C31 N7 58.8(6) . . . . ?
C30 N5 C31 N7 -59.7(6) . . . . ?
C32 N7 C31 N5 -57.5(6) . . . . ?
C29 N7 C31 N5 58.3(6) . . . . ?
Cu3 N7 C31 N5 178.0(4) . . . . ?
C33 N8 C32 N7 58.4(6) . . . . ?
C34 N8 C32 N7 -57.0(6) . . . . ?
Cu1 N8 C32 N7 179.9(3) 6_575 . . . ?
C31 N7 C32 N8 56.8(6) . . . . ?
C29 N7 C32 N8 -58.9(6) . . . . ?
Cu3 N7 C32 N8 -177.5(3) . . . . ?
C29 N6 C33 N8 60.2(6) . . . . ?
C30 N6 C33 N8 -58.8(6) . . . . ?
C32 N8 C33 N6 -58.8(6) . . . . ?
C34 N8 C33 N6 57.4(5) . . . . ?
Cu1 N8 C33 N6 179.3(3) 6_575 . . . ?
C31 N5 C34 N8 -58.5(6) . . . . ?
C30 N5 C34 N8 58.7(6) . . . . ?
C32 N8 C34 N5 57.9(6) . . . . ?
C33 N8 C34 N5 -57.7(5) . . . . ?
Cu1 N8 C34 N5 -179.1(3) 6_575 . . . ?
O6 Cu3 O3S C6S 21.6(4) . . . . ?
N4 Cu3 O3S C6S -72.2(4) . . . . ?
O4 Cu3 O3S C6S -154.1(4) . . . . ?
N7 Cu3 O3S C6S 113.2(4) . . . . ?
N1S N1S C1S O1S 81(4) 2 . . . ?
C2S N1S C1S O1S -177.8(11) 2 . . . ?
C2S N1S C1S O1S -11.9(18) . . . . ?
C1S N1S C2S N1S 142.4(10) . . . 2 ?
C2S N1S C2S N1S -52.0(11) 2 . . 2 ?
C5S N2S C3S O2S -175.0(8) . . . . ?
C4S N2S C3S O2S 2.1(12) . . . . ?
Cu3 O3S C6S N3S 151.1(5) . . . . ?
C8S N3S C6S O3S -2.8(9) . . . . ?
C7S N3S C6S O3S 177.6(6) . . . . ?

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
O1W H1WC O1 0.809(10) 1.965(16) 2.767(6) 171(7) 6_565
O1W H1WD N6 0.806(10) 2.020(17) 2.817(6) 170(6) .
O2W H2WC O3S 0.809(10) 2.09(2) 2.852(6) 156(5) 1_545
O2W H2WD O1W 0.803(10) 1.97(2) 2.759(7) 166(6) .
O3W H3WD O2S 0.809(10) 2.287(13) 3.094(8) 176(7) 4_545
O3W H3WC O2W 0.808(10) 2.08(3) 2.843(7) 156(7) .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.126
_database_code_depnum_ccdc_archive 'CCDC 983130'
