# Electronic Supplementary Material (ESI) for ChemComm.
# 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.
#
#  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_ML3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H7 Cu N3 O5'
_chemical_formula_weight         348.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fmmm

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

_cell_length_a                   24.9933(13)
_cell_length_b                   28.2078(12)
_cell_length_c                   38.8733(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     27406(2)
_cell_formula_units_Z            32
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8708
_cell_measurement_theta_min      3.1308
_cell_measurement_theta_max      73.0613

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    0.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5600
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            28435
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         73.21
_reflns_number_total             7050
_reflns_number_gt                4001
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_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)+(0.1097P)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_number_reflns         7050
_refine_ls_number_parameters     210
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1552
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_restrained_S_all      0.862
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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
Cu2 Cu 0.0000 0.279815(17) 0.223907(13) 0.05647(17) Uani 1 2 d S . .
Cu1 Cu 0.28657(2) 0.0000 0.225311(13) 0.05585(17) Uani 1 2 d S . .
O1 O 0.24053(8) 0.04888(7) 0.20514(5) 0.0730(5) Uani 1 1 d . . .
O3 O 0.05462(9) 0.23720(7) 0.20526(5) 0.0766(5) Uani 1 1 d . . .
C1 C 0.20037(12) 0.06391(9) 0.21933(6) 0.0619(7) Uani 1 1 d . . .
C8 C 0.07057(11) 0.20119(10) 0.22065(7) 0.0635(7) Uani 1 1 d . . .
C6 C 0.11035(12) 0.16998(9) 0.20210(7) 0.0666(7) Uani 1 1 d . . .
C5 C 0.12240(14) 0.17995(11) 0.16813(7) 0.0834(10) Uani 1 1 d . . .
H5 H 0.1063 0.2053 0.1569 0.100 Uiso 1 1 calc R . .
C4 C 0.15892(16) 0.15141(12) 0.15122(7) 0.0954(11) Uani 1 1 d . . .
C7 C 0.13422(12) 0.13214(10) 0.21838(7) 0.0659(7) Uani 1 1 d . . .
H7 H 0.1253 0.1251 0.2410 0.079 Uiso 1 1 calc R . .
C2 C 0.17109(12) 0.10468(10) 0.20130(7) 0.0689(7) Uani 1 1 d . . .
C3 C 0.18388(14) 0.11416(11) 0.16749(7) 0.0846(10) Uani 1 1 d . . .
H3 H 0.2089 0.0957 0.1559 0.102 Uiso 1 1 calc R . .
C9 C 0.1604(2) 0.19750(16) 0.09587(9) 0.1377(19) Uani 1 1 d . . .
H9 H 0.1450 0.2259 0.1029 0.165 Uiso 1 1 calc R . .
C10 C 0.1765(2) 0.18604(18) 0.06351(9) 0.148(2) Uani 1 1 d . . .
C12 C 0.1806(3) 0.1877(3) 0.0000 0.143(3) Uani 1 2 d S . .
H12 H 0.1849 0.1550 0.0000 0.172 Uiso 1 2 calc SR . .
C11 C 0.1772(2) 0.2135(2) 0.03127(9) 0.1420(19) Uani 1 1 d . . .
N1 N 0.17096(16) 0.16010(12) 0.11552(6) 0.1232(13) Uani 1 1 d . . .
N2 N 0.1953(3) 0.12764(18) 0.09663(9) 0.151(4) Uani 1 1 d . . .
N3 N 0.1966(3) 0.1435(2) 0.06464(9) 0.152(3) Uani 1 1 d . . .
O2 O 0.17916(8) 0.04970(7) 0.24681(5) 0.0730(5) Uani 1 1 d . . .
O4 O 0.05519(8) 0.18670(6) 0.24937(5) 0.0720(5) Uani 1 1 d . . .
C13 C 0.1697(3) 0.2610(2) 0.03141(12) 0.115(4) Uani 1 1 d . . .
H13 H 0.1676 0.2772 0.0522 0.275 Uiso 1 1 calc R . .
C14 C 0.1651(6) 0.2862(3) 0.0000 0.140(8) Uani 1 2 d S . .
H14 H 0.1591 0.3187 0.0000 0.336 Uiso 1 2 calc SR . .
O5 O 0.34287(17) 0.0000 0.18311(10) 0.1190(13) Uani 1 2 d SD . .
H5A H 0.3585 -0.0255 0.1825 0.178 Uiso 0.50 1 calc PRD . .
O6 O 0.0000 0.32612(15) 0.17955(10) 0.1230(13) Uani 1 2 d S . .
H6 H 0.0202 0.3485 0.1830 0.184 Uiso 0.50 1 calc PR . .


_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
Cu2 O3 1.9581(19) 20 ?
Cu2 O3 1.9581(19) . ?
Cu2 O4 1.9683(18) 8 ?
Cu2 O4 1.9683(18) 21 ?
Cu2 O6 2.163(3) . ?
Cu2 Cu2 2.6353(9) 21 ?
Cu1 O1 1.9595(18) 19 ?
Cu1 O1 1.9595(18) . ?
Cu1 O2 1.9681(19) 11 ?
Cu1 O2 1.9681(19) 25 ?
Cu1 O5 2.161(3) . ?
Cu1 Cu1 2.6506(10) 25 ?
O1 C1 1.221(3) . ?
O3 C8 1.244(3) . ?
C1 O2 1.258(3) . ?
C1 C2 1.533(4) . ?
C8 O4 1.249(3) . ?
C8 C6 1.511(4) . ?
C6 C7 1.377(3) . ?
C6 C5 1.384(4) . ?
C5 C4 1.383(4) . ?
C5 H5 0.9300 . ?
C4 C3 1.376(4) . ?
C4 N1 1.441(4) . ?
C7 C2 1.375(4) . ?
C7 H7 0.9300 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9300 . ?
C9 N1 1.329(4) . ?
C9 C10 1.360(5) . ?
C9 H9 0.9300 . ?
C10 N3 1.301(5) . ?
C10 C11 1.473(5) . ?
C12 C11 1.418(5) . ?
C12 C11 1.418(5) 18 ?
C12 H12 0.9300 . ?
C11 C13 1.354(6) . ?
N1 N2 1.323(4) . ?
N2 N3 1.322(5) . ?
O2 Cu1 1.9681(19) 25 ?
O4 Cu2 1.9683(18) 21 ?
C13 C14 1.417(6) . ?
C13 H13 0.9300 . ?
C14 C13 1.417(6) 18 ?
C14 H14 0.9300 . ?
O5 H5A 0.8312 . ?
O6 H6 0.8203 . ?

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
O3 Cu2 O3 88.41(13) 20 . ?
O3 Cu2 O4 168.13(8) 20 8 ?
O3 Cu2 O4 90.07(9) . 8 ?
O3 Cu2 O4 90.07(9) 20 21 ?
O3 Cu2 O4 168.13(8) . 21 ?
O4 Cu2 O4 88.99(12) 8 21 ?
O3 Cu2 O6 94.33(11) 20 . ?
O3 Cu2 O6 94.33(11) . . ?
O4 Cu2 O6 97.53(11) 8 . ?
O4 Cu2 O6 97.53(11) 21 . ?
O3 Cu2 Cu2 83.87(6) 20 21 ?
O3 Cu2 Cu2 83.87(6) . 21 ?
O4 Cu2 Cu2 84.26(6) 8 21 ?
O4 Cu2 Cu2 84.26(6) 21 21 ?
O6 Cu2 Cu2 177.48(13) . 21 ?
O1 Cu1 O1 89.44(12) 19 . ?
O1 Cu1 O2 167.71(8) 19 11 ?
O1 Cu1 O2 88.54(9) . 11 ?
O1 Cu1 O2 88.54(9) 19 25 ?
O1 Cu1 O2 167.71(8) . 25 ?
O2 Cu1 O2 90.86(12) 11 25 ?
O1 Cu1 O5 94.51(11) 19 . ?
O1 Cu1 O5 94.51(11) . . ?
O2 Cu1 O5 97.73(11) 11 . ?
O2 Cu1 O5 97.73(11) 25 . ?
O1 Cu1 Cu1 83.39(6) 19 25 ?
O1 Cu1 Cu1 83.39(6) . 25 ?
O2 Cu1 Cu1 84.34(6) 11 25 ?
O2 Cu1 Cu1 84.34(6) 25 25 ?
O5 Cu1 Cu1 177.02(13) . 25 ?
C1 O1 Cu1 123.10(18) . . ?
C8 O3 Cu2 123.12(18) . . ?
O1 C1 O2 128.3(3) . . ?
O1 C1 C2 116.5(2) . . ?
O2 C1 C2 115.2(2) . . ?
O3 C8 O4 126.7(3) . . ?
O3 C8 C6 117.2(2) . . ?
O4 C8 C6 116.0(2) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 C8 121.2(3) . . ?
C5 C6 C8 118.7(2) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 N1 118.5(3) . . ?
C5 C4 N1 119.8(3) . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C2 C3 120.4(3) . . ?
C7 C2 C1 121.5(2) . . ?
C3 C2 C1 118.1(3) . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
N1 C9 C10 106.5(3) . . ?
N1 C9 H9 126.8 . . ?
C10 C9 H9 126.7 . . ?
N3 C10 C9 107.6(4) . . ?
N3 C10 C11 120.6(4) . . ?
C9 C10 C11 131.7(4) . . ?
C11 C12 C11 118.0(7) . 18 ?
C11 C12 H12 121.0 . . ?
C11 C12 H12 121.0 18 . ?
C13 C11 C12 121.2(5) . . ?
C13 C11 C10 121.0(4) . . ?
C12 C11 C10 117.5(5) . . ?
N2 N1 C9 108.8(3) . . ?
N2 N1 C4 120.9(3) . . ?
C9 N1 C4 130.3(3) . . ?
N3 N2 N1 107.4(3) . . ?
C10 N3 N2 109.6(4) . . ?
C1 O2 Cu1 120.74(18) . 25 ?
C8 O4 Cu2 122.02(18) . 21 ?
C11 C13 C14 120.3(5) . . ?
C11 C13 H13 119.9 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C13 119.0(8) 18 . ?
C13 C14 H14 120.5 18 . ?
C13 C14 H14 120.5 . . ?
Cu1 O5 H5A 110.0 . . ?
Cu2 O6 H6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 O1 C1 86.4(2) 19 . . . ?
O2 Cu1 O1 C1 -81.4(2) 11 . . . ?
O2 Cu1 O1 C1 5.9(5) 25 . . . ?
O5 Cu1 O1 C1 -179.1(2) . . . . ?
Cu1 Cu1 O1 C1 3.0(2) 25 . . . ?
O3 Cu2 O3 C8 -84.2(2) 20 . . . ?
O4 Cu2 O3 C8 84.0(2) 8 . . . ?
O4 Cu2 O3 C8 -1.4(6) 21 . . . ?
O6 Cu2 O3 C8 -178.4(2) . . . . ?
Cu2 Cu2 O3 C8 -0.2(2) 21 . . . ?
Cu1 O1 C1 O2 -5.6(4) . . . . ?
Cu1 O1 C1 C2 175.68(17) . . . . ?
Cu2 O3 C8 O4 0.0(4) . . . . ?
Cu2 O3 C8 C6 176.22(18) . . . . ?
O3 C8 C6 C7 173.4(3) . . . . ?
O4 C8 C6 C7 -9.9(4) . . . . ?
O3 C8 C6 C5 -6.9(4) . . . . ?
O4 C8 C6 C5 169.8(3) . . . . ?
C7 C6 C5 C4 -0.4(5) . . . . ?
C8 C6 C5 C4 179.8(3) . . . . ?
C6 C5 C4 C3 -1.0(6) . . . . ?
C6 C5 C4 N1 178.1(4) . . . . ?
C5 C6 C7 C2 1.5(5) . . . . ?
C8 C6 C7 C2 -178.7(3) . . . . ?
C6 C7 C2 C3 -1.2(5) . . . . ?
C6 C7 C2 C1 176.9(3) . . . . ?
O1 C1 C2 C7 -163.5(3) . . . . ?
O2 C1 C2 C7 17.6(4) . . . . ?
O1 C1 C2 C3 14.7(4) . . . . ?
O2 C1 C2 C3 -164.3(3) . . . . ?
C5 C4 C3 C2 1.4(6) . . . . ?
N1 C4 C3 C2 -177.8(4) . . . . ?
C7 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C4 -178.4(3) . . . . ?
N1 C9 C10 N3 -1.0(8) . . . . ?
N1 C9 C10 C11 -177.2(6) . . . . ?
C11 C12 C11 C13 1.4(12) 18 . . . ?
C11 C12 C11 C10 175.3(4) 18 . . . ?
N3 C10 C11 C13 -162.6(7) . . . . ?
C9 C10 C11 C13 13.2(12) . . . . ?
N3 C10 C11 C12 23.4(10) . . . . ?
C9 C10 C11 C12 -160.8(7) . . . . ?
C10 C9 N1 N2 3.3(7) . . . . ?
C10 C9 N1 C4 -175.2(5) . . . . ?
C3 C4 N1 N2 15.2(7) . . . . ?
C5 C4 N1 N2 -164.0(5) . . . . ?
C3 C4 N1 C9 -166.5(5) . . . . ?
C5 C4 N1 C9 14.3(8) . . . . ?
C9 N1 N2 N3 -4.3(8) . . . . ?
C4 N1 N2 N3 174.3(5) . . . . ?
C9 C10 N3 N2 -1.7(9) . . . . ?
C11 C10 N3 N2 175.0(6) . . . . ?
N1 N2 N3 C10 3.7(9) . . . . ?
O1 C1 O2 Cu1 4.6(4) . . . 25 ?
C2 C1 O2 Cu1 -176.64(17) . . . 25 ?
O3 C8 O4 Cu2 0.4(4) . . . 21 ?
C6 C8 O4 Cu2 -175.90(17) . . . 21 ?
C12 C11 C13 C14 0.1(14) . . . . ?
C10 C11 C13 C14 -173.7(10) . . . . ?
C11 C13 C14 C13 -2(2) . . . 18 ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        73.21
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 957323'
#######################################################################
#
#                 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_ML14

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H8 Cu N3 O5'
_chemical_formula_weight         349.77
_chemical_absolute_configuration R

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           Hexagon
_symmetry_space_group_name_H-M   P321

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

_cell_length_a                   18.1402(10)
_cell_length_b                   18.1402(10)
_cell_length_c                   18.114(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5162.1(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2137
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      26.17

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    0.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            26714
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_sigmaI/netI    0.1475
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         29.12
_reflns_number_total             9222
_reflns_number_gt                3763
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0601P)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       0.0040(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(4)
_refine_ls_number_reflns         9222
_refine_ls_number_parameters     199
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.1845
_refine_ls_wR_factor_gt          0.1680
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.031

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 0.47324(10) 0.52552(10) 0.05833(3) 0.0453(2) Uani 1 1 d . . 1
O1 O 0.4361(4) 0.4137(4) 0.0962(4) 0.059(2) Uani 1 1 d . . 1
O2 O 0.4771(5) 0.3697(4) 0.0016(4) 0.067(2) Uani 1 1 d . . 1
O3 O 0.4793(5) 0.1103(4) 0.0000(3) 0.061(2) Uani 1 1 d . . 1
O4 O 0.4348(4) 0.0219(4) 0.1010(4) 0.059(2) Uani 1 1 d . . 1
O5 O 0.4295(5) 0.5684(5) 0.14741(19) 0.0756(11) Uani 1 1 d D A 1
H5A H 0.4646 0.6180 0.1568 0.113 Uiso 1 1 calc R A 1
H5B H 0.3734 0.5632 0.1469 0.113 Uiso 1 1 calc R A 1
C1 C 0.4442(5) 0.3553(5) 0.0625(4) 0.042(2) Uani 1 1 d . . 1
C2 C 0.4176(7) 0.2730(6) 0.0963(6) 0.059(3) Uani 1 1 d . . 1
C3 C 0.3741(6) 0.2487(6) 0.1660(5) 0.059(3) Uani 1 1 d . . 1
H3 H 0.3622 0.2859 0.1917 0.070 Uiso 1 1 calc R . 1
C4 C 0.3505(4) 0.1699(7) 0.1939(3) 0.0692(19) Uani 1 1 d . . 1
C5 C 0.3710(6) 0.1138(6) 0.1626(6) 0.061(3) Uani 1 1 d . . 1
H5 H 0.3530 0.0602 0.1826 0.074 Uiso 1 1 calc R . 1
C6 C 0.4199(6) 0.1419(6) 0.0998(5) 0.050(3) Uani 1 1 d . . 1
C7 C 0.4419(3) 0.2208(6) 0.0654(3) 0.0529(14) Uani 1 1 d . . 1
H7 H 0.4730 0.2364 0.0217 0.064 Uiso 1 1 calc R . 1
C8 C 0.4502(6) 0.0841(7) 0.0661(6) 0.070(4) Uani 1 1 d . . 1
C11 C 0.2164(6) 0.0468(7) 0.4363(5) 0.108(3) Uani 1 1 d . . 1
C12 C 0.1465(9) 0.0287(8) 0.4686(6) 0.158(5) Uani 1 1 d . . 1
H12 H 0.1143 0.0522 0.4519 0.190 Uiso 1 1 calc R . 1
C13 C 0.2810(9) 0.0247(10) 0.4690(5) 0.197(6) Uani 1 1 d . . 1
H13 H 0.3342 0.0440 0.4477 0.237 Uiso 1 1 calc R . 1
N1 N 0.3007(3) 0.1413(5) 0.2577(2) 0.0749(18) Uani 1 1 d G . 1
N2 N 0.2824(6) 0.1967(4) 0.2991(4) 0.229(7) Uani 1 1 d G . 1
N3 N 0.2304(5) 0.1502(4) 0.3598(3) 0.143(4) Uani 1 1 d G . 1
C10 C 0.2166(8) 0.0661(4) 0.3561(5) 0.26(6) Uani 1 1 d G . 1
C9 C 0.2600(7) 0.0605(4) 0.2929(5) 0.211(18) Uani 1 1 d G . 1
H9 H 0.2616 0.0125 0.2774 0.194 Uiso 1 1 calc R . 1


_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 1.916(6) . ?
Cu1 O2 1.956(6) 4 ?
Cu1 O3 1.968(6) 5_665 ?
Cu1 O4 1.974(6) 3_665 ?
Cu1 O5 2.111(3) . ?
Cu1 Cu1 2.6764(10) 4 ?
O1 C1 1.293(9) . ?
O2 C1 1.218(9) . ?
O2 Cu1 1.956(6) 4 ?
O3 C8 1.298(12) . ?
O3 Cu1 1.968(6) 5_655 ?
O4 C8 1.200(12) . ?
O4 Cu1 1.974(6) 2_655 ?
O5 H5A 0.8200 . ?
O5 H5B 0.974(13) . ?
C1 C2 1.455(12) . ?
C2 C7 1.350(13) . ?
C2 C3 1.436(13) . ?
C3 C4 1.367(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(12) . ?
C4 N1 1.399(7) . ?
C5 C6 1.375(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.424(12) . ?
C6 C8 1.532(12) . ?
C7 H7 0.9300 . ?
C11 C12 1.280(12) . ?
C11 C10 1.494(12) . ?
C11 C13 1.536(13) . ?
C12 C12 1.451(18) 6_556 ?
C12 H12 0.9300 . ?
C13 C13 1.365(18) 6_556 ?
C13 H13 0.9300 . ?
N1 N2 1.4200 . ?
N1 C9 1.4200 . ?
N2 N3 1.4200 . ?
N3 C10 1.4200 . ?
C10 C9 1.4200 . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 88.5(3) . 4 ?
O1 Cu1 O3 166.7(3) . 5_665 ?
O2 Cu1 O3 89.63(15) 4 5_665 ?
O1 Cu1 O4 89.73(14) . 3_665 ?
O2 Cu1 O4 167.4(3) 4 3_665 ?
O3 Cu1 O4 89.2(3) 5_665 3_665 ?
O1 Cu1 O5 96.8(3) . . ?
O2 Cu1 O5 97.8(3) 4 . ?
O3 Cu1 O5 96.6(3) 5_665 . ?
O4 Cu1 O5 94.8(3) 3_665 . ?
O1 Cu1 Cu1 84.7(2) . 4 ?
O2 Cu1 Cu1 80.40(18) 4 4 ?
O3 Cu1 Cu1 81.99(17) 5_665 4 ?
O4 Cu1 Cu1 86.98(18) 3_665 4 ?
O5 Cu1 Cu1 177.71(10) . 4 ?
C1 O1 Cu1 125.0(6) . . ?
C1 O2 Cu1 130.2(6) . 4 ?
C8 O3 Cu1 120.4(6) . 5_655 ?
C8 O4 Cu1 116.2(7) . 2_655 ?
Cu1 O5 H5A 109.6 . . ?
Cu1 O5 H5B 121.6(14) . . ?
H5A O5 H5B 108.0 . . ?
O2 C1 O1 119.7(8) . . ?
O2 C1 C2 118.5(7) . . ?
O1 C1 C2 121.7(8) . . ?
C7 C2 C3 118.1(9) . . ?
C7 C2 C1 119.2(9) . . ?
C3 C2 C1 122.4(10) . . ?
C4 C3 C2 118.8(8) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 124.5(6) . . ?
C5 C4 N1 115.5(10) . . ?
C3 C4 N1 120.0(10) . . ?
C4 C5 C6 115.6(9) . . ?
C4 C5 H5 122.2 . . ?
C6 C5 H5 122.2 . . ?
C5 C6 C7 122.6(9) . . ?
C5 C6 C8 117.5(9) . . ?
C7 C6 C8 119.8(8) . . ?
C2 C7 C6 119.9(5) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.1 . . ?
O4 C8 O3 133.8(8) . . ?
O4 C8 C6 116.0(10) . . ?
O3 C8 C6 109.7(9) . . ?
C12 C11 C10 113.1(9) . . ?
C12 C11 C13 122.9(9) . . ?
C10 C11 C13 121.5(8) . . ?
C11 C12 C12 119.8(7) . 6_556 ?
C11 C12 H12 120.1 . . ?
C12 C12 H12 120.1 6_556 . ?
C13 C13 C11 116.5(5) 6_556 . ?
C13 C13 H13 121.8 6_556 . ?
C11 C13 H13 121.8 . . ?
C4 N1 N2 120.6(8) . . ?
C4 N1 C9 131.4(8) . . ?
N2 N1 C9 108.0 . . ?
N3 N2 N1 108.0 . . ?
C10 N3 N2 108.0 . . ?
C9 C10 N3 108.0 . . ?
C9 C10 C11 134.7(7) . . ?
N3 C10 C11 100.5(7) . . ?
C10 C9 N1 108.0 . . ?
C10 C9 H9 126.0 . . ?
N1 C9 H9 126.0 . . ?

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
O2 Cu1 O1 C1 80.3(7) 4 . . . ?
O3 Cu1 O1 C1 -1.6(17) 5_665 . . . ?
O4 Cu1 O1 C1 -87.2(7) 3_665 . . . ?
O5 Cu1 O1 C1 178.0(7) . . . . ?
Cu1 Cu1 O1 C1 -0.2(6) 4 . . . ?
Cu1 O2 C1 O1 1.5(14) 4 . . . ?
Cu1 O2 C1 C2 -176.6(6) 4 . . . ?
Cu1 O1 C1 O2 -0.6(12) . . . . ?
Cu1 O1 C1 C2 177.4(6) . . . . ?
O2 C1 C2 C7 10.6(13) . . . . ?
O1 C1 C2 C7 -167.5(8) . . . . ?
O2 C1 C2 C3 -176.5(10) . . . . ?
O1 C1 C2 C3 5.5(14) . . . . ?
C7 C2 C3 C4 -7.4(14) . . . . ?
C1 C2 C3 C4 179.5(7) . . . . ?
C2 C3 C4 C5 5.1(11) . . . . ?
C2 C3 C4 N1 -173.5(7) . . . . ?
C3 C4 C5 C6 1.2(10) . . . . ?
N1 C4 C5 C6 179.9(7) . . . . ?
C4 C5 C6 C7 -5.3(13) . . . . ?
C4 C5 C6 C8 175.5(7) . . . . ?
C3 C2 C7 C6 3.6(9) . . . . ?
C1 C2 C7 C6 176.9(9) . . . . ?
C5 C6 C7 C2 2.9(9) . . . . ?
C8 C6 C7 C2 -177.9(9) . . . . ?
Cu1 O4 C8 O3 9.9(16) 2_655 . . . ?
Cu1 O4 C8 C6 -179.5(6) 2_655 . . . ?
Cu1 O3 C8 O4 -10.8(16) 5_655 . . . ?
Cu1 O3 C8 C6 178.2(5) 5_655 . . . ?
C5 C6 C8 O4 -6.3(13) . . . . ?
C7 C6 C8 O4 174.5(8) . . . . ?
C5 C6 C8 O3 166.5(9) . . . . ?
C7 C6 C8 O3 -12.7(11) . . . . ?
C10 C11 C12 C12 150.3(14) . . . 6_556 ?
C13 C11 C12 C12 -12(3) . . . 6_556 ?
C12 C11 C13 C13 7(3) . . . 6_556 ?
C10 C11 C13 C13 -153.3(16) . . . 6_556 ?
C5 C4 N1 N2 173.8(7) . . . . ?
C3 C4 N1 N2 -7.4(9) . . . . ?
C5 C4 N1 C9 -6.9(11) . . . . ?
C3 C4 N1 C9 171.9(8) . . . . ?
C4 N1 N2 N3 179.5(7) . . . . ?
C9 N1 N2 N3 0.0 . . . . ?
N1 N2 N3 C10 0.0 . . . . ?
N2 N3 C10 C9 0.0 . . . . ?
N2 N3 C10 C11 144.3(9) . . . . ?
C12 C11 C10 C9 -153.8(9) . . . . ?
C13 C11 C10 C9 8.7(17) . . . . ?
C12 C11 C10 N3 77.4(12) . . . . ?
C13 C11 C10 N3 -120.0(12) . . . . ?
N3 C10 C9 N1 0.0 . . . . ?
C11 C10 C9 N1 -126.3(13) . . . . ?
C4 N1 C9 C10 -179.4(8) . . . . ?
N2 N1 C9 C10 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        29.12
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.646
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 957324'
#######################################################################
#
#                 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_ML1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53.54 H26.38 Cu6 N8.30 O30'
_chemical_formula_weight         1647.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/m

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

_cell_length_a                   49.1880(6)
_cell_length_b                   37.4243(4)
_cell_length_c                   16.0489(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.4910(10)
_cell_angle_gamma                90.00
_cell_volume                     28728.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2122
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      73.18

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    0.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6412
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            104936
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         73.17
_reflns_number_total             27665
_reflns_number_gt                24516
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_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)+(0.2000P)²+10.0000P] 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_number_reflns         27665
_refine_ls_number_parameters     999
_refine_ls_number_restraints     666
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.3201
_refine_ls_wR_factor_gt          0.3133
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.018

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
Cu3 Cu 0.99396(3) 0.0000 0.91550(8) 0.0280(4) Uani 1 2 d S . 1
C10' C 0.6335(3) 0.1275(4) 0.2564(7) 0.051(3) Uani 0.683(10) 1 d PU A 2
H10' H 0.6387 0.1489 0.2349 0.061 Uiso 0.683(10) 1 calc PR A 2
C9' C 0.6414(4) 0.1151(5) 0.3389(11) 0.077(5) Uani 0.683(10) 1 d PU A 2
N1' N 0.6341(3) 0.0815(4) 0.3520(9) 0.099(5) Uani 0.683(10) 1 d PU A 2
N2' N 0.6163(3) 0.0725(4) 0.2714(7) 0.091(4) Uani 0.683(10) 1 d PU A 2
N3' N 0.6167(4) 0.1026(5) 0.2139(10) 0.087(5) Uani 0.683(10) 1 d PU A 2
C10 C 0.6236(17) 0.138(2) 0.256(5) 0.18(4) Uani 0.317(10) 1 d PU A 1
H10 H 0.6345 0.1526 0.2313 0.221 Uiso 0.117(10) 1 calc PR A 1
C9 C 0.6057(6) 0.1215(9) 0.2091(19) 0.051(6) Uani 0.317(10) 1 d PU A 1
N1 N 0.5866(5) 0.1233(6) 0.2633(12) 0.059(6) Uani 0.317(10) 1 d PU A 1
N2 N 0.6011(6) 0.1340(8) 0.3398(16) 0.078(8) Uani 0.317(10) 1 d PU A 1
N3 N 0.6293(6) 0.1362(8) 0.3360(17) 0.064(6) Uani 0.317(10) 1 d PU A 1
C57 C 0.9765(3) 0.2672(5) 0.4733(13) 0.076(4) Uani 0.384(8) 1 d PU . 4
C58 C 1.0000 0.2459(3) 0.5000 0.046(3) Uani 0.769(15) 2 d SPU . 4
N12 N 1.0170(4) 0.2656(5) 0.5723(13) 0.055(5) Uani 0.384(8) 1 d PU . 4
N11 N 1.0032(4) 0.2975(5) 0.5793(15) 0.085(7) Uani 0.384(8) 1 d PU . 4
N10 N 0.97828(13) 0.29850(17) 0.5197(4) 0.092(7) Uani 0.384(8) 1 d PU . 4
H58 H 0.9661 0.3154 0.5126 0.111 Uiso 0.384(8) 1 calc PR . 4
N6 N 0.89389(13) 0.13355(17) 0.8527(4) 0.118(7) Uani 0.616(8) 1 d PRU . 1
N5 N 0.88443(13) 0.16907(17) 0.8590(4) 0.100(5) Uani 0.616(8) 1 d PRU . 1
N4 N 0.86797(13) 0.17917(17) 0.7775(4) 0.100(5) Uani 0.616(8) 1 d PRU . 1
C27 C 0.86726(13) 0.14989(17) 0.7207(4) 0.085(6) Uani 0.616(8) 1 d PRU . 1
C28 C 0.88328(13) 0.12169(17) 0.7672(4) 0.057(4) Uani 0.616(8) 1 d PRU . 1
H28 H 0.8863 0.0994 0.7455 0.068 Uiso 0.616(8) 1 d PR . 1
C28' C 0.88311(13) 0.12078(17) 0.7705(4) 0.18(5) Uani 0.384(8) 1 d PRU . 2
H28' H 0.9001 0.1209 0.7544 0.159 Uiso 0.384(8) 1 d PR . 2
C27' C 0.87913(13) 0.11193(17) 0.8529(4) 0.057(5) Uani 0.384(8) 1 d PRU . 2
N4' N 0.85018(13) 0.11511(17) 0.8503(4) 0.086(7) Uani 0.384(8) 1 d PRU . 2
N5' N 0.83627(13) 0.12592(17) 0.7664(4) 0.085(7) Uani 0.384(8) 1 d PRU . 2
N6' N 0.85662(13) 0.12943(17) 0.7171(4) 0.080(7) Uani 0.384(8) 1 d PRU . 2
N7 N 0.78462(13) -0.01100(17) 0.0350(4) 0.15(3) Uani 0.384(8) 1 d PRU . 4
N8 N 0.76730(13) 0.00506(17) 0.0839(4) 0.178(15) Uani 0.384(8) 1 d PRU . 4
N9 N 0.73965(13) 0.00656(17) 0.0321(4) 0.18(4) Uani 0.384(8) 1 d PRU . 4
C43 C 0.73988(13) -0.00857(17) -0.0488(4) 0.15(7) Uani 0.384(8) 1 d PRU . 4
C42 C 0.76767(13) -0.01942(17) -0.0471(4) 0.25(13) Uani 0.384(8) 1 d PRU . 4
O10 O 0.78220(14) 0.21731(17) 0.5876(4) 0.0525(15) Uani 1 1 d U . .
Cu1 Cu 0.49781(2) 0.0000 -0.08426(7) 0.0231(3) Uani 1 2 d S . .
Cu2 Cu 0.74675(2) 0.24719(2) 0.41578(6) 0.0252(3) Uani 1 1 d . . .
Cu7 Cu 0.90235(2) 0.11055(2) 0.33164(6) 0.0317(3) Uani 1 1 d . . .
Cu5 Cu 0.65136(2) 0.14239(2) -0.17677(6) 0.0300(3) Uani 1 1 d . . .
Cu4 Cu 0.61029(2) 0.10490(2) -0.27478(6) 0.0289(3) Uani 1 1 d . . .
Cu6 Cu 0.85848(2) 0.14226(2) 0.23125(6) 0.0335(3) Uani 1 1 d . . .
O4 O 0.63093(12) 0.13139(14) -0.0860(3) 0.0447(12) Uani 1 1 d U . .
O3 O 0.59700(12) 0.10042(16) -0.1711(4) 0.0495(14) Uani 1 1 d U . .
O1 O 0.52712(13) 0.03595(16) -0.0612(4) 0.0454(13) Uani 1 1 d U . .
O25 O 0.4887(3) 0.0000 -0.2196(6) 0.071(3) Uani 1 2 d SU . .
H25 H 0.4811 0.0189 -0.2376 0.106 Uiso 0.50 1 calc PR . .
O2 O 0.53021(12) 0.03643(16) 0.0787(4) 0.0475(13) Uani 1 1 d U . .
O23 O 0.87338(13) 0.31579(15) 0.2147(4) 0.0497(14) Uani 1 1 d U . .
O24 O 0.90768(14) 0.34863(15) 0.2962(5) 0.0588(16) Uani 1 1 d U . .
O8 O 0.71916(13) 0.21022(17) 0.4254(4) 0.0501(14) Uani 1 1 d U . .
O28 O 0.68521(16) 0.1692(2) -0.0911(5) 0.074(2) Uani 1 1 d U . .
H28A H 0.6790 0.1821 -0.0585 0.111 Uiso 1 1 calc R . .
O29 O 0.5764(2) 0.0763(3) -0.3619(8) 0.109(3) Uani 1 1 d U . .
H29 H 0.5697 0.0615 -0.3349 0.163 Uiso 1 1 calc R . .
O19 O 0.66896(12) 0.09473(13) -0.1582(4) 0.0479(13) Uani 1 1 d U . .
O20 O 0.63398(13) 0.06371(15) -0.2371(4) 0.0507(14) Uani 1 1 d U . .
O9 O 0.77683(14) 0.21210(17) 0.4475(4) 0.0538(15) Uani 1 1 d U . .
O12 O 0.88275(12) 0.12147(14) 0.4227(3) 0.0447(12) Uani 1 1 d U . .
O11 O 0.84622(13) 0.14841(17) 0.3370(4) 0.0537(15) Uani 1 1 d U . .
O17 O 0.84285(15) 0.09441(16) 0.2182(5) 0.0667(17) Uani 1 1 d U . .
O18 O 0.87960(13) 0.06677(14) 0.3032(4) 0.0496(13) Uani 1 1 d U . .
O16 O 0.87896(15) 0.13103(19) 1.1436(4) 0.0667(18) Uani 1 1 d U . .
O15 O 0.91554(13) 0.10314(15) 1.2261(4) 0.0506(14) Uani 1 1 d U . .
O22 O 0.91689(11) 0.15997(13) 0.3396(4) 0.0447(12) Uani 1 1 d U . .
O21 O 0.87972(14) 0.18642(15) 0.2575(5) 0.0586(16) Uani 1 1 d U . .
O13 O 0.96656(14) 0.03705(17) 0.9300(4) 0.0521(15) Uani 1 1 d U . .
O27 O 0.9810(3) 0.0000 0.7777(6) 0.090(4) Uani 1 2 d SU . .
H27 H 0.9941 -0.0065 0.7576 0.135 Uiso 0.50 1 calc PR . 1
O6 O 0.63082(13) 0.11488(16) 0.6365(3) 0.0545(15) Uani 1 1 d U . .
O5 O 0.66485(12) 0.14767(15) 0.7177(3) 0.0452(13) Uani 1 1 d U . .
O26 O 0.7412(3) 0.2441(2) 0.2802(6) 0.108(3) Uani 1 1 d U . .
H26 H 0.7331 0.2621 0.2580 0.161 Uiso 1 1 calc R . .
O14 O 0.97708(14) 0.03618(17) 1.0724(4) 0.0505(14) Uani 1 1 d U . .
O7 O 0.72515(13) 0.21511(17) 0.5657(4) 0.0470(13) Uani 1 1 d U . .
C8 C 0.60955(16) 0.11320(17) -0.1009(4) 0.0349(14) Uani 1 1 d U . .
C4 C 0.59713(17) 0.10247(19) -0.0263(5) 0.0417(16) Uani 1 1 d U . .
C5 C 0.6112(2) 0.1130(3) 0.0579(5) 0.066(3) Uani 1 1 d U A .
H5 H 0.6274 0.1267 0.0687 0.079 Uiso 1 1 calc R . .
C6 C 0.5989(2) 0.1015(3) 0.1222(6) 0.076(3) Uani 1 1 d U . .
C7 C 0.5753(2) 0.0809(3) 0.1086(6) 0.067(3) Uani 1 1 d U A .
H7 H 0.5679 0.0738 0.1545 0.081 Uiso 1 1 calc R . .
C2 C 0.56239(17) 0.0706(2) 0.0259(5) 0.0379(15) Uani 1 1 d U . .
C3 C 0.57375(18) 0.0828(2) -0.0399(5) 0.0441(18) Uani 1 1 d U A .
H3 H 0.5648 0.0771 -0.0960 0.053 Uiso 1 1 calc R . .
C1 C 0.53775(16) 0.0451(2) 0.0152(5) 0.0373(16) Uani 1 1 d U A .
C56 C 0.89623(17) 0.31998(18) 0.2686(4) 0.0388(16) Uani 1 1 d U . .
C52 C 0.91324(18) 0.28657(19) 0.3037(5) 0.0470(18) Uani 1 1 d U . .
C51 C 0.90199(17) 0.25269(19) 0.2848(5) 0.0447(17) Uani 1 1 d U . .
H51 H 0.8845 0.2502 0.2477 0.054 Uiso 1 1 calc R . .
C50 C 0.91647(19) 0.2228(2) 0.3203(7) 0.052(2) Uani 1 1 d U . .
C55 C 0.9425(2) 0.2263(2) 0.3773(7) 0.065(3) Uani 1 1 d U . .
H55 H 0.9522 0.2062 0.4021 0.078 Uiso 1 1 calc R . .
C54 C 0.9539(2) 0.2605(3) 0.3966(8) 0.075(3) Uani 1 1 d U . .
C53 C 0.9387(2) 0.2902(2) 0.3597(7) 0.067(3) Uani 1 1 d U . .
H53 H 0.9460 0.3130 0.3734 0.081 Uiso 1 1 calc R . .
C17 C 0.65185(18) 0.1351(2) 0.6484(5) 0.0446(17) Uani 1 1 d U . .
C13 C 0.66150(18) 0.1439(2) 0.5692(5) 0.0492(19) Uani 1 1 d U . .
C14 C 0.68367(15) 0.16621(19) 0.5707(4) 0.0380(15) Uani 1 1 d U . .
H14 H 0.6945 0.1744 0.6226 0.046 Uiso 1 1 calc R . .
C12 C 0.6459(2) 0.1303(3) 0.4917(6) 0.073(3) Uani 1 1 d U A .
H12 H 0.6306 0.1156 0.4904 0.087 Uiso 1 1 calc R . .
C15 C 0.68989(17) 0.1768(2) 0.4917(5) 0.0400(16) Uani 1 1 d U . .
C16 C 0.6758(2) 0.1632(3) 0.4171(5) 0.061(2) Uani 1 1 d U A .
H16 H 0.6806 0.1698 0.3665 0.074 Uiso 1 1 calc R . .
C11 C 0.6540(3) 0.1392(4) 0.4150(7) 0.092(4) Uani 1 1 d U . .
C18 C 0.71348(16) 0.2027(2) 0.4926(5) 0.0410(18) Uani 1 1 d U . .
C48 C 0.65775(16) 0.06665(18) -0.1841(5) 0.0387(15) Uani 1 1 d U . .
C46 C 0.67295(17) 0.03269(19) -0.1577(6) 0.0474(18) Uani 1 1 d U . .
C45 C 0.6974(2) 0.0321(3) -0.1032(8) 0.078(3) Uani 1 1 d U . .
H45 H 0.7065 0.0535 -0.0849 0.093 Uiso 1 1 calc R B 1
C47 C 0.6598(2) 0.0000 -0.1877(6) 0.037(2) Uani 1 2 d SU . .
H47 H 0.6426 0.0000 -0.2270 0.044 Uiso 1 2 calc SR . .
C19 C 0.78863(17) 0.2058(2) 0.5234(5) 0.0419(17) Uani 1 1 d U . .
C20 C 0.81329(19) 0.1807(2) 0.5363(6) 0.048(2) Uani 1 1 d U . .
C25 C 0.8260(3) 0.1699(3) 0.6184(8) 0.083(4) Uani 1 1 d U . .
H25A H 0.8180 0.1762 0.6636 0.099 Uiso 1 1 calc R . .
C24 C 0.8502(3) 0.1500(4) 0.6348(8) 0.095(4) Uani 1 1 d U . .
C23 C 0.8622(2) 0.1385(3) 0.5682(6) 0.073(3) Uani 1 1 d U . .
H23 H 0.8785 0.1251 0.5788 0.088 Uiso 1 1 calc R . .
C22 C 0.84812(17) 0.1485(2) 0.4838(5) 0.0428(16) Uani 1 1 d U . .
C21 C 0.8248(2) 0.1688(2) 0.4711(6) 0.0499(19) Uani 1 1 d U . .
H21 H 0.8161 0.1751 0.4152 0.060 Uiso 1 1 calc R . .
C26 C 0.85970(18) 0.1381(2) 0.4065(5) 0.0449(17) Uani 1 1 d U . .
C37 C 0.8553(2) 0.0671(2) 0.2503(7) 0.055(2) Uani 1 1 d U . .
C38 C 0.8405(2) 0.0318(2) 0.2257(7) 0.056(2) Uani 1 1 d U . .
C40 C 0.8148(3) 0.0321(3) 0.1687(10) 0.090(4) Uani 1 1 d U . .
H40 H 0.8061 0.0536 0.1492 0.108 Uiso 1 1 calc R . .
C39 C 0.8544(3) 0.0000 0.2537(8) 0.048(3) Uani 1 2 d SU . .
H39 H 0.8722 0.0000 0.2898 0.058 Uiso 1 2 calc SR . .
C35 C 0.9021(2) 0.1130(2) 1.1596(6) 0.052(2) Uani 1 1 d U . .
C31 C 0.91162(19) 0.1054(2) 1.0792(5) 0.0528(19) Uani 1 1 d U . .
C30 C 0.8957(3) 0.1182(3) 1.0019(7) 0.087(4) Uani 1 1 d U . .
H30 H 0.8798 0.1321 1.0001 0.104 Uiso 1 1 calc R . .
C29 C 0.9042(3) 0.1095(4) 0.9256(8) 0.101(4) Uani 1 1 d U . .
C34 C 0.9259(3) 0.0866(3) 0.9262(7) 0.074(3) Uani 1 1 d U . .
H34 H 0.9309 0.0811 0.8753 0.089 Uiso 1 1 calc R . .
C33 C 0.93949(19) 0.0723(2) 0.9980(5) 0.0475(18) Uani 1 1 d U . .
C32 C 0.93376(17) 0.0827(2) 1.0796(5) 0.0464(17) Uani 1 1 d U . .
H32 H 0.9448 0.0742 1.1309 0.056 Uiso 1 1 calc R . .
C49 C 0.90358(16) 0.1869(2) 0.3059(5) 0.0417(16) Uani 1 1 d U . .
C36 C 0.96310(19) 0.0463(2) 0.9999(6) 0.0456(19) Uani 1 1 d U . .
O31 O 0.93772(17) 0.0868(3) 0.4186(6) 0.089(2) Uani 1 1 d U . .
H31 H 0.9322 0.0728 0.4502 0.133 Uiso 1 1 calc R . .
O30 O 0.8226(2) 0.1664(3) 0.1492(8) 0.115(3) Uani 1 1 d U . .
H30A H 0.8175 0.1543 0.1060 0.173 Uiso 1 1 calc R . .
C41 C 0.8023(5) 0.0000 0.1413(17) 0.115(7) Uani 1 2 d SU . .
C44 C 0.7099(4) 0.0000 -0.0728(14) 0.095(5) Uani 1 2 d SU . 1


_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
Cu3 O14 1.942(6) 2_757 ?
Cu3 O14 1.942(6) 5_757 ?
Cu3 O13 1.985(6) 6 ?
Cu3 O13 1.985(6) . ?
Cu3 O27 2.155(10) . ?
Cu3 Cu3 2.638(3) 5_757 ?
C10' N3' 1.32(2) . ?
C10' C9' 1.37(2) . ?
C10' H10' 0.9300 . ?
C9' N1' 1.34(2) . ?
C9' C11 1.53(2) . ?
N1' N2' 1.423(16) . ?
N2' N3' 1.461(18) . ?
N3' C6 1.528(19) . ?
C10 C9 1.18(9) . ?
C10 N3 1.25(8) . ?
C10 N2 1.93(8) . ?
C10 N1 1.93(8) . ?
C10 H10 0.9300 . ?
C9 N1 1.42(3) . ?
C9 C6 1.55(3) . ?
N1 N2 1.33(3) . ?
N2 N3 1.40(4) . ?
N3 C11 1.54(3) . ?
C57 N12 0.87(2) 2_756 ?
C57 C58 1.388(17) . ?
C57 N10 1.379(17) . ?
C57 C54 1.476(17) . ?
C57 N11 1.84(3) 2_756 ?
C58 C57 1.388(17) 2_756 ?
C58 N12 1.462(17) 2_756 ?
C58 N12 1.462(17) . ?
N12 C57 0.87(2) 2_756 ?
N12 N11 1.39(3) . ?
N12 C54 1.42(2) 2_756 ?
N11 N10 1.37(2) . ?
N11 C57 1.84(3) 2_756 ?
N10 H58 0.8600 . ?
N6 N5 1.4200 . ?
N6 C28 1.4200 . ?
N6 C29 1.471(14) . ?
N5 N4 1.4200 . ?
N4 C27 1.4200 . ?
C27 C28 1.4200 . ?
C27 C24 1.438(15) . ?
C28 H28 0.9300 . ?
C28 H28' 0.8976 . ?
C28' C27' 1.4200 . ?
C28' N6' 1.4201 . ?
C28' H28 0.9255 . ?
C28' H28' 0.9300 . ?
C27' N4' 1.4201 . ?
C27' C29 1.492(16) . ?
N4' N5' 1.4200 . ?
N5' N6' 1.4199 . ?
N6' C24 1.496(13) . ?
N7 N7 0.823(13) 6 ?
N7 N8 1.306(2) 6 ?
N7 C42 1.4201 . ?
N7 N8 1.4202 . ?
N7 C41 1.77(3) . ?
N7 C42 1.793(8) 6 ?
N8 N8 0.379(13) 6 ?
N8 N7 1.306(2) 6 ?
N8 N9 1.4198 . ?
N8 N9 1.484(4) 6 ?
N8 C41 1.76(2) . ?
N9 N9 0.491(13) 6 ?
N9 C43 1.3044 6 ?
N9 C43 1.4201 . ?
N9 N8 1.484(4) 6 ?
C43 C43 0.642(13) 6 ?
C43 N9 1.3044 6 ?
C43 C42 1.4198 . ?
C43 C42 1.717(8) 6 ?
C42 C42 1.454(13) 6 ?
C42 C43 1.717(8) 6 ?
C42 N7 1.793(8) 6 ?
O10 C19 1.224(10) . ?
O10 Cu2 1.939(6) 7_656 ?
Cu1 O1 1.943(6) . ?
Cu1 O1 1.943(6) 6 ?
Cu1 O2 1.956(5) 5_655 ?
Cu1 O2 1.956(5) 2_655 ?
Cu1 O25 2.112(9) . ?
Cu1 Cu1 2.663(2) 5_655 ?
Cu2 O10 1.939(6) 7_656 ?
Cu2 O7 1.949(6) 7_656 ?
Cu2 O9 1.955(7) . ?
Cu2 O8 1.969(6) . ?
Cu2 O26 2.132(9) . ?
Cu2 Cu2 2.6553(18) 7_656 ?
Cu7 O15 1.970(5) 1_554 ?
Cu7 O12 1.972(5) . ?
Cu7 O18 1.977(5) . ?
Cu7 O22 1.977(5) . ?
Cu7 O31 2.152(7) . ?
Cu7 Cu6 2.6532(14) . ?
Cu5 O5 1.968(5) 1_554 ?
Cu5 O19 1.975(5) . ?
Cu5 O23 1.989(6) 7_655 ?
Cu5 O4 1.996(5) . ?
Cu5 O28 2.145(6) . ?
Cu5 Cu4 2.6533(12) . ?
Cu4 O3 1.931(5) . ?
Cu4 O20 1.942(6) . ?
Cu4 O24 1.945(6) 7_655 ?
Cu4 O6 1.963(5) 1_554 ?
Cu4 O29 2.189(10) . ?
Cu6 O17 1.941(6) . ?
Cu6 O11 1.942(6) . ?
Cu6 O21 1.948(6) . ?
Cu6 O16 1.957(6) 1_554 ?
Cu6 O30 2.140(10) . ?
O4 C8 1.229(9) . ?
O3 C8 1.248(9) . ?
O1 C1 1.263(10) . ?
O25 H25 0.8327 . ?
O2 C1 1.208(9) . ?
O2 Cu1 1.956(5) 5_655 ?
O23 C56 1.258(10) . ?
O23 Cu5 1.989(6) 7_655 ?
O24 C56 1.244(9) . ?
O24 Cu4 1.945(6) 7_655 ?
O8 C18 1.208(10) . ?
O28 H28A 0.8202 . ?
O29 H29 0.8203 . ?
O19 C48 1.214(9) . ?
O20 C48 1.280(10) . ?
O9 C19 1.244(11) . ?
O12 C26 1.265(10) . ?
O11 C26 1.221(10) . ?
O17 C37 1.240(11) . ?
O18 C37 1.296(12) . ?
O16 C35 1.296(11) . ?
O16 Cu6 1.957(6) 1_556 ?
O15 C35 1.176(12) . ?
O15 Cu7 1.970(5) 1_556 ?
O22 C49 1.255(9) . ?
O21 C49 1.247(10) . ?
O13 C36 1.222(10) . ?
O27 H27 0.8248 . ?
O6 C17 1.259(9) . ?
O6 Cu4 1.963(5) 1_556 ?
O5 C17 1.239(10) . ?
O5 Cu5 1.968(5) 1_556 ?
O26 H26 0.8200 . ?
O14 C36 1.263(11) . ?
O14 Cu3 1.942(6) 5_757 ?
O7 C18 1.268(10) . ?
O7 Cu2 1.949(6) 7_656 ?
C8 C4 1.519(8) . ?
C4 C3 1.340(11) . ?
C4 C5 1.422(11) . ?
C5 C6 1.380(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(13) . ?
C7 C2 1.385(13) . ?
C7 H7 0.9300 . ?
C2 C3 1.382(9) . ?
C2 C1 1.522(9) . ?
C3 H3 0.9300 . ?
C56 C52 1.536(10) . ?
C52 C53 1.368(13) . ?
C52 C51 1.388(10) . ?
C51 C50 1.376(12) . ?
C51 H51 0.9300 . ?
C50 C55 1.397(13) . ?
C50 C49 1.480(10) . ?
C55 C54 1.400(12) . ?
C55 H55 0.9300 . ?
C54 C53 1.394(14) . ?
C54 N12 1.42(2) 2_756 ?
C53 H53 0.9300 . ?
C17 C13 1.494(10) . ?
C13 C14 1.368(10) . ?
C13 C12 1.397(12) . ?
C14 C15 1.428(9) . ?
C14 H14 0.9300 . ?
C12 C11 1.420(13) . ?
C12 H12 0.9300 . ?
C15 C16 1.335(12) . ?
C15 C18 1.511(10) . ?
C16 C11 1.394(15) . ?
C16 H16 0.9300 . ?
C48 C46 1.485(10) . ?
C46 C45 1.312(14) . ?
C46 C47 1.415(9) . ?
C45 C44 1.386(14) . ?
C45 H45 0.9300 . ?
C47 C46 1.415(9) 6 ?
C47 H47 0.9300 . ?
C19 C20 1.509(10) . ?
C20 C21 1.376(11) . ?
C20 C25 1.381(16) . ?
C25 C24 1.377(15) . ?
C25 H25A 0.9300 . ?
C24 C23 1.402(14) . ?
C23 C22 1.420(12) . ?
C23 H23 0.9300 . ?
C22 C21 1.349(11) . ?
C22 C26 1.532(10) . ?
C21 H21 0.9300 . ?
C37 C38 1.515(11) . ?
C38 C40 1.376(16) . ?
C38 C39 1.391(11) . ?
C40 C41 1.375(17) . ?
C40 H40 0.9300 . ?
C39 C38 1.391(11) 6 ?
C39 H39 0.9300 . ?
C35 C31 1.499(11) . ?
C31 C32 1.381(11) . ?
C31 C30 1.389(14) . ?
C30 C29 1.423(13) . ?
C30 H30 0.9300 . ?
C29 C34 1.365(16) . ?
C34 C33 1.306(14) . ?
C34 H34 0.9300 . ?
C33 C32 1.455(10) . ?
C33 C36 1.510(11) . ?
C32 H32 0.9300 . ?
O31 H31 0.8207 . ?
O30 H30A 0.8392 . ?
C41 C40 1.375(17) 6 ?
C41 N7 1.77(3) 6 ?
C41 N8 1.76(2) 6 ?
C44 C45 1.386(14) 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
O14 Cu3 O14 88.4(4) 2_757 5_757 ?
O14 Cu3 O13 167.8(3) 2_757 6 ?
O14 Cu3 O13 90.2(3) 5_757 6 ?
O14 Cu3 O13 90.2(3) 2_757 . ?
O14 Cu3 O13 167.8(3) 5_757 . ?
O13 Cu3 O13 88.6(4) 6 . ?
O14 Cu3 O27 97.9(3) 2_757 . ?
O14 Cu3 O27 97.9(3) 5_757 . ?
O13 Cu3 O27 94.3(3) 6 . ?
O13 Cu3 O27 94.3(3) . . ?
O14 Cu3 Cu3 85.00(18) 2_757 5_757 ?
O14 Cu3 Cu3 85.00(18) 5_757 5_757 ?
O13 Cu3 Cu3 82.85(19) 6 5_757 ?
O13 Cu3 Cu3 82.85(19) . 5_757 ?
O27 Cu3 Cu3 176.0(4) . 5_757 ?
N3' C10' C9' 105.2(13) . . ?
N3' C10' H10' 127.6 . . ?
C9' C10' H10' 127.2 . . ?
N1' C9' C10' 116.3(16) . . ?
N1' C9' C11 120.2(14) . . ?
C10' C9' C11 122.9(15) . . ?
C9' N1' N2' 102.2(14) . . ?
N1' N2' N3' 107.1(11) . . ?
C10' N3' N2' 108.5(14) . . ?
C10' N3' C6 131.6(14) . . ?
N2' N3' C6 119.9(12) . . ?
C9 C10 N3 126(7) . . ?
C9 C10 N2 87(5) . . ?
N3 C10 N2 46(3) . . ?
C9 C10 N1 47(3) . . ?
N3 C10 N1 85(4) . . ?
N2 C10 N1 40.3(18) . . ?
C9 C10 H10 116.1 . . ?
N3 C10 H10 117.8 . . ?
N2 C10 H10 144.2 . . ?
N1 C10 H10 145.3 . . ?
C10 C9 N1 95(4) . . ?
C10 C9 C6 142(4) . . ?
N1 C9 C6 123(2) . . ?
N2 N1 C9 107(2) . . ?
N2 N1 C10 70(3) . . ?
C9 N1 C10 38(3) . . ?
N1 N2 N3 107(2) . . ?
N1 N2 C10 70(3) . . ?
N3 N2 C10 40(3) . . ?
C10 N3 N2 94(4) . . ?
C10 N3 C11 142(4) . . ?
N2 N3 C11 124(2) . . ?
N12 C57 C58 77.0(17) 2_756 . ?
N12 C57 N10 122(3) 2_756 . ?
C58 C57 N10 112.2(11) . . ?
N12 C57 C54 69.0(17) 2_756 . ?
C58 C57 C54 124.8(13) . . ?
N10 C57 C54 122.4(12) . . ?
N12 C57 N11 46(2) 2_756 2_756 ?
C58 C57 N11 89.6(13) . 2_756 ?
N10 C57 N11 75.8(12) . 2_756 ?
C54 C57 N11 96.2(14) . 2_756 ?
C57 C58 C57 109.7(17) . 2_756 ?
C57 C58 N12 35.3(10) . 2_756 ?
C57 C58 N12 103.6(11) 2_756 2_756 ?
C57 C58 N12 103.6(11) . . ?
C57 C58 N12 35.3(10) 2_756 . ?
N12 C58 N12 119.3(18) 2_756 . ?
C57 N12 N11 107(3) 2_756 . ?
C57 N12 C54 76.3(19) 2_756 2_756 ?
N11 N12 C54 124.2(15) . 2_756 ?
C57 N12 C58 67.7(15) 2_756 . ?
N11 N12 C58 107.4(15) . . ?
C54 N12 C58 123.6(14) 2_756 . ?
N10 N11 N12 110.0(14) . . ?
N10 N11 C57 101.0(13) . 2_756 ?
N12 N11 C57 26.8(10) . 2_756 ?
N11 N10 C57 106.7(10) . . ?
N11 N10 H58 126.5 . . ?
C57 N10 H58 126.8 . . ?
N5 N6 C28 108.0 . . ?
N5 N6 C29 125.0(5) . . ?
C28 N6 C29 124.0(7) . . ?
N4 N5 N6 108.0 . . ?
C27 N4 N5 108.0 . . ?
N4 C27 C28 108.0 . . ?
N4 C27 C24 122.3(6) . . ?
C28 C27 C24 129.3(6) . . ?
C27 C28 N6 108.0 . . ?
C27 C28 H28 126.0 . . ?
N6 C28 H28 126.0 . . ?
C27 C28 H28' 109.4 . . ?
N6 C28 H28' 94.7 . . ?
H28 C28 H28' 69.4 . . ?
C27' C28' N6' 108.0 . . ?
C27' C28' H28 106.0 . . ?
N6' C28' H28 99.2 . . ?
C27' C28' H28' 126.0 . . ?
N6' C28' H28' 126.0 . . ?
H28 C28' H28' 68.3 . . ?
C28' C27' N4' 108.0 . . ?
C28' C27' C29 118.3(6) . . ?
N4' C27' C29 132.0(5) . . ?
N5' N4' C27' 108.0 . . ?
N6' N5' N4' 108.0 . . ?
N5' N6' C28' 108.0 . . ?
N5' N6' C24 120.5(5) . . ?
C28' N6' C24 128.7(6) . . ?
N7 N7 N8 80.2(5) 6 6 ?
N7 N7 C42 102.8 6 . ?
N8 N7 C42 105.75(10) 6 . ?
N7 N7 N8 65.0 6 . ?
N8 N7 N8 15.2(5) 6 . ?
C42 N7 N8 108.0 . . ?
N7 N7 C41 76.6(3) 6 . ?
N8 N7 C41 68.0(8) 6 . ?
C42 N7 C41 173.7(8) . . ?
N8 N7 C41 66.0(8) . . ?
N7 N7 C42 50.6(3) 6 6 ?
N8 N7 C42 94.4(5) 6 6 ?
C42 N7 C42 52.3(3) . 6 ?
N8 N7 C42 84.34(15) . 6 ?
C41 N7 C42 126.8(6) . 6 ?
N8 N8 N7 99.8(5) 6 6 ?
N8 N8 N9 92.3 6 . ?
N7 N8 N9 108.13(6) 6 . ?
N8 N8 N7 65.0 6 . ?
N7 N8 N7 34.8(6) 6 . ?
N9 N8 N7 108.0 . . ?
N8 N8 N9 73.0(5) 6 6 ?
N7 N8 N9 110.73(11) 6 6 ?
N9 N8 N9 19.3(5) . 6 ?
N7 N8 N9 98.9(2) . 6 ?
N8 N8 C41 83.8(2) 6 . ?
N7 N8 C41 68.7(9) 6 . ?
N9 N8 C41 174.4(7) . . ?
N7 N8 C41 66.7(8) . . ?
N9 N8 C41 156.4(7) 6 . ?
N9 N9 C43 93.3(6) 6 6 ?
N9 N9 N8 87.7 6 . ?
C43 N9 N8 110.9 6 . ?
N9 N9 C43 66.5 6 . ?
C43 N9 C43 26.8(6) 6 . ?
N8 N9 C43 108.0 . . ?
N9 N9 N8 73.0(5) 6 6 ?
C43 N9 N8 110.81(19) 6 6 ?
N8 N9 N8 14.8(5) . 6 ?
C43 N9 N8 101.2(2) . 6 ?
C43 C43 N9 86.7(6) 6 6 ?
C43 C43 C42 106.6 6 . ?
N9 C43 C42 103.23(16) 6 . ?
C43 C43 N9 66.5 6 . ?
N9 C43 N9 20.2(6) 6 . ?
C42 C43 N9 108.0 . . ?
C43 C43 C42 52.4(3) 6 6 ?
N9 C43 C42 98.1(4) 6 6 ?
C42 C43 C42 54.2(3) . 6 ?
N9 C43 C42 85.29(15) . 6 ?
C43 C42 N7 108.0 . . ?
C43 C42 C42 73.4 . 6 ?
N7 C42 C42 77.2 . 6 ?
C43 C42 C43 21.0(3) . 6 ?
N7 C42 C43 99.94(14) . 6 ?
C42 C42 C43 52.4(3) 6 6 ?
C43 C42 N7 96.52(15) . 6 ?
N7 C42 N7 26.6(3) . 6 ?
C42 C42 N7 50.6(3) 6 6 ?
C43 C42 N7 81.7(4) 6 6 ?
C19 O10 Cu2 123.4(6) . 7_656 ?
O1 Cu1 O1 87.6(4) . 6 ?
O1 Cu1 O2 166.8(3) . 5_655 ?
O1 Cu1 O2 90.5(3) 6 5_655 ?
O1 Cu1 O2 90.5(3) . 2_655 ?
O1 Cu1 O2 166.8(3) 6 2_655 ?
O2 Cu1 O2 88.4(4) 5_655 2_655 ?
O1 Cu1 O25 99.5(3) . . ?
O1 Cu1 O25 99.5(3) 6 . ?
O2 Cu1 O25 93.7(3) 5_655 . ?
O2 Cu1 O25 93.7(3) 2_655 . ?
O1 Cu1 Cu1 85.77(17) . 5_655 ?
O1 Cu1 Cu1 85.77(17) 6 5_655 ?
O2 Cu1 Cu1 81.07(19) 5_655 5_655 ?
O2 Cu1 Cu1 81.07(19) 2_655 5_655 ?
O25 Cu1 Cu1 172.6(4) . 5_655 ?
O10 Cu2 O7 89.9(3) 7_656 7_656 ?
O10 Cu2 O9 166.9(3) 7_656 . ?
O7 Cu2 O9 88.9(3) 7_656 . ?
O10 Cu2 O8 88.2(3) 7_656 . ?
O7 Cu2 O8 166.9(3) 7_656 . ?
O9 Cu2 O8 90.1(3) . . ?
O10 Cu2 O26 95.1(4) 7_656 . ?
O7 Cu2 O26 96.5(4) 7_656 . ?
O9 Cu2 O26 98.0(4) . . ?
O8 Cu2 O26 96.6(4) . . ?
O10 Cu2 Cu2 83.52(19) 7_656 7_656 ?
O7 Cu2 Cu2 82.79(17) 7_656 7_656 ?
O9 Cu2 Cu2 83.36(19) . 7_656 ?
O8 Cu2 Cu2 84.10(19) . 7_656 ?
O26 Cu2 Cu2 178.5(3) . 7_656 ?
O15 Cu7 O12 169.2(3) 1_554 . ?
O15 Cu7 O18 88.1(3) 1_554 . ?
O12 Cu7 O18 89.7(2) . . ?
O15 Cu7 O22 90.0(2) 1_554 . ?
O12 Cu7 O22 89.4(2) . . ?
O18 Cu7 O22 165.4(2) . . ?
O15 Cu7 O31 97.0(3) 1_554 . ?
O12 Cu7 O31 93.8(3) . . ?
O18 Cu7 O31 97.9(3) . . ?
O22 Cu7 O31 96.8(3) . . ?
O15 Cu7 Cu6 85.70(19) 1_554 . ?
O12 Cu7 Cu6 83.59(16) . . ?
O18 Cu7 Cu6 83.91(18) . . ?
O22 Cu7 Cu6 81.47(16) . . ?
O31 Cu7 Cu6 176.8(3) . . ?
O5 Cu5 O19 89.8(2) 1_554 . ?
O5 Cu5 O23 87.9(2) 1_554 7_655 ?
O19 Cu5 O23 166.5(3) . 7_655 ?
O5 Cu5 O4 167.7(2) 1_554 . ?
O19 Cu5 O4 88.9(2) . . ?
O23 Cu5 O4 90.5(2) 7_655 . ?
O5 Cu5 O28 97.9(3) 1_554 . ?
O19 Cu5 O28 94.5(3) . . ?
O23 Cu5 O28 99.0(3) 7_655 . ?
O4 Cu5 O28 94.3(3) . . ?
O5 Cu5 Cu4 84.59(17) 1_554 . ?
O19 Cu5 Cu4 81.84(18) . . ?
O23 Cu5 Cu4 84.73(19) 7_655 . ?
O4 Cu5 Cu4 83.14(16) . . ?
O28 Cu5 Cu4 175.6(2) . . ?
O3 Cu4 O20 87.8(3) . . ?
O3 Cu4 O24 89.9(3) . 7_655 ?
O20 Cu4 O24 168.5(3) . 7_655 ?
O3 Cu4 O6 167.3(2) . 1_554 ?
O20 Cu4 O6 90.2(3) . 1_554 ?
O24 Cu4 O6 89.5(3) 7_655 1_554 ?
O3 Cu4 O29 98.5(3) . . ?
O20 Cu4 O29 97.1(4) . . ?
O24 Cu4 O29 94.4(4) 7_655 . ?
O6 Cu4 O29 94.2(3) 1_554 . ?
O3 Cu4 Cu5 84.22(17) . . ?
O20 Cu4 Cu5 85.22(19) . . ?
O24 Cu4 Cu5 83.3(2) 7_655 . ?
O6 Cu4 Cu5 83.10(17) 1_554 . ?
O29 Cu4 Cu5 176.5(3) . . ?
O17 Cu6 O11 90.5(3) . . ?
O17 Cu6 O21 170.1(3) . . ?
O11 Cu6 O21 88.3(3) . . ?
O17 Cu6 O16 88.9(3) . 1_554 ?
O11 Cu6 O16 165.9(3) . 1_554 ?
O21 Cu6 O16 89.9(3) . 1_554 ?
O17 Cu6 O30 94.3(4) . . ?
O11 Cu6 O30 96.2(4) . . ?
O21 Cu6 O30 95.6(4) . . ?
O16 Cu6 O30 97.9(4) 1_554 . ?
O17 Cu6 Cu7 84.2(2) . . ?
O11 Cu6 Cu7 84.08(17) . . ?
O21 Cu6 Cu7 85.9(2) . . ?
O16 Cu6 Cu7 81.9(2) 1_554 . ?
O30 Cu6 Cu7 178.4(4) . . ?
C8 O4 Cu5 121.7(5) . . ?
C8 O3 Cu4 123.3(5) . . ?
C1 O1 Cu1 119.5(5) . . ?
Cu1 O25 H25 110.2 . . ?
C1 O2 Cu1 125.7(6) . 5_655 ?
C56 O23 Cu5 119.8(5) . 7_655 ?
C56 O24 Cu4 123.9(6) . 7_655 ?
C18 O8 Cu2 122.7(6) . . ?
Cu5 O28 H28A 109.5 . . ?
Cu4 O29 H29 109.3 . . ?
C48 O19 Cu5 125.6(5) . . ?
C48 O20 Cu4 121.8(5) . . ?
C19 O9 Cu2 122.3(5) . . ?
C26 O12 Cu7 121.2(5) . . ?
C26 O11 Cu6 123.2(5) . . ?
C37 O17 Cu6 124.9(7) . . ?
C37 O18 Cu7 122.0(5) . . ?
C35 O16 Cu6 123.0(6) . 1_556 ?
C35 O15 Cu7 120.5(6) . 1_556 ?
C49 O22 Cu7 125.4(5) . . ?
C49 O21 Cu6 121.8(5) . . ?
C36 O13 Cu3 123.3(6) . . ?
C17 O6 Cu4 123.2(5) . 1_556 ?
C17 O5 Cu5 121.8(5) . 1_556 ?
Cu2 O26 H26 109.4 . . ?
C36 O14 Cu3 122.0(5) . 5_757 ?
C18 O7 Cu2 123.9(5) . 7_656 ?
O4 C8 O3 127.5(6) . . ?
O4 C8 C4 118.5(6) . . ?
O3 C8 C4 113.9(6) . . ?
C3 C4 C5 121.1(7) . . ?
C3 C4 C8 120.3(7) . . ?
C5 C4 C8 118.6(7) . . ?
C6 C5 C4 115.1(8) . . ?
C6 C5 H5 122.4 . . ?
C4 C5 H5 122.5 . . ?
C5 C6 C7 124.0(9) . . ?
C5 C6 N3' 117.4(10) . . ?
C7 C6 N3' 116.3(10) . . ?
C5 C6 C9 119.0(13) . . ?
C7 C6 C9 114.2(13) . . ?
N3' C6 C9 33.4(11) . . ?
C6 C7 C2 119.3(7) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.2 . . ?
C3 C2 C7 117.8(7) . . ?
C3 C2 C1 125.0(7) . . ?
C7 C2 C1 117.1(6) . . ?
C4 C3 C2 122.7(7) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.7 . . ?
O2 C1 O1 127.5(7) . . ?
O2 C1 C2 117.8(7) . . ?
O1 C1 C2 114.7(6) . . ?
O24 C56 O23 127.6(7) . . ?
O24 C56 C52 114.1(7) . . ?
O23 C56 C52 118.3(7) . . ?
C53 C52 C51 119.5(7) . . ?
C53 C52 C56 119.7(7) . . ?
C51 C52 C56 120.5(7) . . ?
C50 C51 C52 120.7(8) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.4 . . ?
C51 C50 C55 120.2(7) . . ?
C51 C50 C49 120.8(8) . . ?
C55 C50 C49 118.8(8) . . ?
C54 C55 C50 119.2(9) . . ?
C54 C55 H55 120.2 . . ?
C50 C55 H55 120.6 . . ?
C55 C54 C53 119.3(9) . . ?
C55 C54 N12 121.3(12) . 2_756 ?
C53 C54 N12 116.0(11) . 2_756 ?
C55 C54 C57 121.7(12) . . ?
C53 C54 C57 116.2(10) . . ?
N12 C54 C57 34.8(10) 2_756 . ?
C52 C53 C54 121.1(8) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.3 . . ?
O5 C17 O6 126.7(7) . . ?
O5 C17 C13 118.6(7) . . ?
O6 C17 C13 114.7(7) . . ?
C14 C13 C12 120.6(7) . . ?
C14 C13 C17 122.0(7) . . ?
C12 C13 C17 117.3(7) . . ?
C13 C14 C15 119.2(7) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.3 . . ?
C13 C12 C11 118.7(8) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.6 . . ?
C16 C15 C14 121.2(7) . . ?
C16 C15 C18 119.3(7) . . ?
C14 C15 C18 119.5(7) . . ?
C15 C16 C11 120.1(8) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 120.4 . . ?
C16 C11 C12 120.1(10) . . ?
C16 C11 C9' 124.5(10) . . ?
C12 C11 C9' 114.2(10) . . ?
C16 C11 N3 121.5(14) . . ?
C12 C11 N3 111.6(14) . . ?
C9' C11 N3 37.3(11) . . ?
O8 C18 O7 126.3(7) . . ?
O8 C18 C15 118.6(7) . . ?
O7 C18 C15 115.2(7) . . ?
O19 C48 O20 125.0(7) . . ?
O19 C48 C46 119.0(7) . . ?
O20 C48 C46 115.9(7) . . ?
C45 C46 C47 119.2(8) . . ?
C45 C46 C48 121.8(8) . . ?
C47 C46 C48 118.9(8) . . ?
C46 C45 C44 120.7(11) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.4 . . ?
C46 C47 C46 119.7(10) . 6 ?
C46 C47 H47 120.1 . . ?
C46 C47 H47 120.1 6 . ?
O10 C19 O9 127.1(8) . . ?
O10 C19 C20 117.5(8) . . ?
O9 C19 C20 115.4(7) . . ?
C21 C20 C25 117.2(8) . . ?
C21 C20 C19 123.9(8) . . ?
C25 C20 C19 118.8(7) . . ?
C24 C25 C20 121.2(9) . . ?
C24 C25 H25A 119.7 . . ?
C20 C25 H25A 119.1 . . ?
C25 C24 C23 121.2(11) . . ?
C25 C24 C27 118.0(11) . . ?
C23 C24 C27 118.3(10) . . ?
C25 C24 N6' 116.2(10) . . ?
C23 C24 N6' 118.4(9) . . ?
C27 C24 N6' 36.5(3) . . ?
C24 C23 C22 116.7(9) . . ?
C24 C23 H23 121.7 . . ?
C22 C23 H23 121.6 . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 C26 118.9(7) . . ?
C23 C22 C26 121.0(7) . . ?
C22 C21 C20 123.6(8) . . ?
C22 C21 H21 118.3 . . ?
C20 C21 H21 118.1 . . ?
O11 C26 O12 127.8(7) . . ?
O11 C26 C22 115.7(7) . . ?
O12 C26 C22 116.3(7) . . ?
O17 C37 O18 124.7(8) . . ?
O17 C37 C38 116.9(9) . . ?
O18 C37 C38 118.4(8) . . ?
C40 C38 C39 121.8(9) . . ?
C40 C38 C37 118.3(9) . . ?
C39 C38 C37 119.6(10) . . ?
C41 C40 C38 118.5(13) . . ?
C41 C40 H40 121.1 . . ?
C38 C40 H40 120.4 . . ?
C38 C39 C38 117.4(12) 6 . ?
C38 C39 H39 121.3 6 . ?
C38 C39 H39 121.3 . . ?
O15 C35 O16 128.7(8) . . ?
O15 C35 C31 119.9(8) . . ?
O16 C35 C31 111.4(8) . . ?
C32 C31 C30 119.9(7) . . ?
C32 C31 C35 121.1(7) . . ?
C30 C31 C35 118.5(8) . . ?
C31 C30 C29 117.9(9) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.1 . . ?
C34 C29 C30 121.8(11) . . ?
C34 C29 N6 121.0(9) . . ?
C30 C29 N6 115.3(10) . . ?
C34 C29 C27' 123.0(11) . . ?
C30 C29 C27' 107.5(10) . . ?
N6 C29 C27' 43.1(4) . . ?
C33 C34 C29 120.1(10) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 120.2 . . ?
C34 C33 C32 121.2(9) . . ?
C34 C33 C36 121.0(8) . . ?
C32 C33 C36 117.7(7) . . ?
C31 C32 C33 118.6(8) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.5 . . ?
O21 C49 O22 125.2(7) . . ?
O21 C49 C50 114.7(7) . . ?
O22 C49 C50 120.1(7) . . ?
O13 C36 O14 126.7(8) . . ?
O13 C36 C33 115.8(8) . . ?
O14 C36 C33 117.5(7) . . ?
Cu7 O31 H31 109.3 . . ?
Cu6 O30 H30A 110.9 . . ?
C40 C41 C40 122(2) . 6 ?
C40 C41 N7 100.8(11) . 6 ?
C40 C41 N7 126.4(15) 6 6 ?
C40 C41 N7 126.4(15) . . ?
C40 C41 N7 100.8(11) 6 . ?
N7 C41 N7 26.8(6) 6 . ?
C40 C41 N8 124.8(11) . 6 ?
C40 C41 N8 112.5(10) 6 6 ?
N7 C41 N8 47.3(7) 6 6 ?
N7 C41 N8 43.3(6) . 6 ?
C40 C41 N8 112.5(10) . . ?
C40 C41 N8 124.8(11) 6 . ?
N7 C41 N8 43.3(6) 6 . ?
N7 C41 N8 47.3(7) . . ?
N8 C41 N8 12.3(4) 6 . ?
C45 C44 C45 120.3(17) 6 . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        73.17
_diffrn_measured_fraction_theta_full 0.945
_refine_diff_density_max         2.919
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.205
_database_code_depnum_ccdc_archive 'CCDC 957458'
