# 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.
#
#  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_121201c
#TrackingRef '121201c.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H32 N6 Ni2 O9'
_chemical_formula_weight         1002.22

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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           ?
_symmetry_space_group_name_H-M   ?

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                   27.4601(15)
_cell_length_b                   14.8337(7)
_cell_length_c                   15.0974(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.024(7)
_cell_angle_gamma                90.00
_cell_volume                     5700.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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            16741
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5013
_reflns_number_gt                4129
_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)+(0.1503P)²+55.6038P] 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         5013
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2579
_refine_ls_wR_factor_gt          0.2419
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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
Ni1 Ni 0.93152(2) 0.75331(4) -0.30153(4) 0.0108(3) Uani 1 1 d . . .
O1 O 0.95785(14) 0.6513(2) -0.2046(2) 0.0164(8) Uani 1 1 d . . .
O2 O 0.96082(13) 0.6918(2) -0.3920(2) 0.0151(7) Uani 1 1 d . . .
O3 O 1.0000 0.8316(3) -0.2500 0.0133(10) Uani 1 2 d S . .
O4 O 0.89739(13) 0.8453(2) 0.5898(2) 0.0151(8) Uani 1 1 d . . .
O5 O 0.96879(14) 0.9219(3) 0.5953(3) 0.0218(8) Uani 1 1 d . . .
N1 N 0.90039(17) 0.8126(3) -0.2103(3) 0.0161(9) Uani 1 1 d . . .
N2 N 0.78965(18) 0.9637(3) -0.0541(3) 0.0237(10) Uani 1 1 d . . .
N3 N 0.63590(16) 1.1748(3) -0.1339(3) 0.0161(9) Uani 1 1 d . . .
C1 C 0.9290(2) 0.8190(4) -0.1162(4) 0.0182(11) Uani 1 1 d . . .
H1 H 0.9638 0.8001 -0.0939 0.022 Uiso 1 1 calc R . .
C2 C 0.9094(2) 0.8524(4) -0.0509(4) 0.0199(11) Uani 1 1 d . . .
H2 H 0.9308 0.8565 0.0134 0.024 Uiso 1 1 calc R . .
C3 C 0.8574(2) 0.8796(3) -0.0819(4) 0.0190(11) Uani 1 1 d . . .
C4 C 0.8276(2) 0.8731(4) -0.1796(4) 0.0243(12) Uani 1 1 d . . .
H4 H 0.7926 0.8909 -0.2036 0.029 Uiso 1 1 calc R . .
C5 C 0.8505(2) 0.8402(4) -0.2400(4) 0.0217(12) Uani 1 1 d . . .
H5 H 0.8302 0.8370 -0.3049 0.026 Uiso 1 1 calc R . .
C6 C 0.8342(2) 0.9176(4) -0.0149(4) 0.0203(11) Uani 1 1 d . . .
C7 C 0.8584(2) 0.9050(4) 0.0835(4) 0.0199(11) Uani 1 1 d . . .
H7 H 0.8905 0.8753 0.1094 0.024 Uiso 1 1 calc R . .
C8 C 0.8339(2) 0.9375(4) 0.1419(4) 0.0223(12) Uani 1 1 d . . .
C9 C 0.7878(2) 0.9852(4) 0.1008(4) 0.0237(12) Uani 1 1 d . . .
H9 H 0.7704 1.0072 0.1385 0.028 Uiso 1 1 calc R . .
C10 C 0.7676(2) 1.0002(4) 0.0038(4) 0.0230(12) Uani 1 1 d . . .
C11 C 0.7212(2) 1.0589(4) -0.0430(4) 0.0221(12) Uani 1 1 d . . .
C12 C 0.7004(2) 1.0693(4) -0.1419(4) 0.0299(14) Uani 1 1 d . . .
H12 H 0.7148 1.0380 -0.1796 0.036 Uiso 1 1 calc R . .
C15 C 0.6982(2) 1.1089(4) 0.0086(4) 0.0273(13) Uani 1 1 d . . .
H15 H 0.7109 1.1046 0.0749 0.033 Uiso 1 1 calc R . .
C16 C 0.8573(2) 0.9229(4) 0.2470(4) 0.0207(11) Uani 1 1 d . . .
C17 C 0.8270(2) 0.8895(4) 0.2961(4) 0.0229(12) Uani 1 1 d . . .
H17 H 0.7918 0.8755 0.2625 0.027 Uiso 1 1 calc R . .
C21 C 0.9101(2) 0.9445(4) 0.2985(4) 0.0222(12) Uani 1 1 d . . .
H21 H 0.9310 0.9655 0.2667 0.027 Uiso 1 1 calc R . .
C25 C 0.9547(3) 0.5268(6) -0.0692(6) 0.066(3) Uani 1 1 d . . .
H25 H 0.9231 0.5443 -0.1162 0.079 Uiso 1 1 calc R . .
C26 C 1.0450(3) 0.5424(6) 0.0066(6) 0.071(3) Uani 1 1 d . . .
H26 H 1.0763 0.5707 0.0126 0.085 Uiso 1 1 calc R . .
C24 C 0.9992(2) 0.5687(4) -0.0633(4) 0.0187(11) Uani 1 1 d . . .
C23 C 0.99898(19) 0.6431(3) -0.1311(3) 0.0142(10) Uani 1 1 d . . .
C22 C 0.9239(2) 0.8886(3) 0.5513(4) 0.0165(11) Uani 1 1 d . . .
C19 C 0.9003(2) 0.9004(3) 0.4450(4) 0.0176(11) Uani 1 1 d . . .
C20 C 0.9312(2) 0.9344(4) 0.3969(4) 0.0212(11) Uani 1 1 d . . .
H20 H 0.9659 0.9503 0.4311 0.025 Uiso 1 1 calc R . .
C18 C 0.8484(2) 0.8769(4) 0.3934(4) 0.0191(11) Uani 1 1 d . . .
H18 H 0.8281 0.8527 0.4248 0.023 Uiso 1 1 calc R . .
C14 C 0.6558(2) 1.1658(4) -0.0397(4) 0.0206(11) Uani 1 1 d . . .
H14 H 0.6408 1.1988 -0.0039 0.025 Uiso 1 1 calc R . .
C13 C 0.6582(2) 1.1267(4) -0.1838(4) 0.0303(14) Uani 1 1 d . . .
H13 H 0.6445 1.1321 -0.2500 0.036 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
Ni1 O1 2.039(3) . ?
Ni1 O2 2.042(3) . ?
Ni1 O4 2.069(3) 1_554 ?
Ni1 N1 2.070(4) . ?
Ni1 N3 2.093(4) 4_644 ?
Ni1 O3 2.096(3) . ?
Ni1 Ni1 3.4897(12) 2_754 ?
O1 C23 1.258(6) . ?
O2 C23 1.254(6) 2_754 ?
O3 Ni1 2.096(3) 2_754 ?
O4 C22 1.263(6) . ?
O4 Ni1 2.069(3) 1_556 ?
O5 C22 1.261(6) . ?
N1 C5 1.335(7) . ?
N1 C1 1.345(7) . ?
N2 C6 1.332(7) . ?
N2 C10 1.350(7) . ?
N3 C14 1.325(7) . ?
N3 C13 1.341(7) . ?
N3 Ni1 2.093(4) 4_654 ?
C1 C2 1.380(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(8) . ?
C3 C6 1.493(7) . ?
C4 C5 1.377(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.395(7) . ?
C7 C8 1.382(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(8) . ?
C8 C16 1.487(7) . ?
C9 C10 1.375(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.484(8) . ?
C11 C15 1.388(8) . ?
C11 C12 1.393(8) . ?
C12 C13 1.385(8) . ?
C12 H12 0.9300 . ?
C15 C14 1.402(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(8) . ?
C16 C21 1.401(8) . ?
C17 C18 1.375(7) . ?
C17 H17 0.9300 . ?
C21 C20 1.385(8) . ?
C21 H21 0.9300 . ?
C25 C24 1.344(9) . ?
C25 C26 1.393(9) 5_765 ?
C25 H25 0.9300 . ?
C26 C24 1.360(9) . ?
C26 C25 1.393(9) 5_765 ?
C26 H26 0.9300 . ?
C24 C23 1.504(7) . ?
C23 O2 1.254(6) 2_754 ?
C22 C19 1.500(7) . ?
C19 C18 1.388(7) . ?
C19 C20 1.400(8) . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C14 H14 0.9300 . ?
C13 H13 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 Ni1 O2 91.50(14) . . ?
O1 Ni1 O4 172.63(13) . 1_554 ?
O2 Ni1 O4 86.49(13) . 1_554 ?
O1 Ni1 N1 87.79(15) . . ?
O2 Ni1 N1 178.39(15) . . ?
O4 Ni1 N1 94.03(15) 1_554 . ?
O1 Ni1 N3 86.31(15) . 4_644 ?
O2 Ni1 N3 86.64(15) . 4_644 ?
O4 Ni1 N3 86.49(15) 1_554 4_644 ?
N1 Ni1 N3 91.87(17) . 4_644 ?
O1 Ni1 O3 96.72(13) . . ?
O2 Ni1 O3 88.39(11) . . ?
O4 Ni1 O3 90.31(13) 1_554 . ?
N1 Ni1 O3 93.13(13) . . ?
N3 Ni1 O3 174.24(12) 4_644 . ?
O1 Ni1 Ni1 69.34(10) . 2_754 ?
O2 Ni1 Ni1 70.68(9) . 2_754 ?
O4 Ni1 Ni1 116.45(10) 1_554 2_754 ?
N1 Ni1 Ni1 110.38(12) . 2_754 ?
N3 Ni1 Ni1 145.59(12) 4_644 2_754 ?
O3 Ni1 Ni1 33.64(11) . 2_754 ?
C23 O1 Ni1 131.6(3) . . ?
C23 O2 Ni1 126.7(3) 2_754 . ?
Ni1 O3 Ni1 112.7(2) . 2_754 ?
C22 O4 Ni1 122.2(3) . 1_556 ?
C5 N1 C1 116.8(4) . . ?
C5 N1 Ni1 122.3(3) . . ?
C1 N1 Ni1 120.7(3) . . ?
C6 N2 C10 118.7(5) . . ?
C14 N3 C13 117.3(5) . . ?
C14 N3 Ni1 119.5(3) . 4_654 ?
C13 N3 Ni1 123.0(4) . 4_654 ?
N1 C1 C2 123.4(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 119.5(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 117.3(5) . . ?
C2 C3 C6 121.9(5) . . ?
C4 C3 C6 120.8(5) . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 123.5(5) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C7 122.2(5) . . ?
N2 C6 C3 116.6(5) . . ?
C7 C6 C3 121.2(5) . . ?
C8 C7 C6 118.9(5) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 118.4(5) . . ?
C9 C8 C16 120.9(5) . . ?
C7 C8 C16 120.6(5) . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N2 C10 C9 121.6(5) . . ?
N2 C10 C11 116.1(5) . . ?
C9 C10 C11 122.2(5) . . ?
C15 C11 C12 116.9(5) . . ?
C15 C11 C10 122.4(5) . . ?
C12 C11 C10 120.7(5) . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C15 C14 119.7(5) . . ?
C11 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C21 119.0(5) . . ?
C17 C16 C8 120.8(5) . . ?
C21 C16 C8 120.2(5) . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C20 C21 C16 120.0(5) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C24 C25 C26 121.5(6) . 5_765 ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 5_765 . ?
C24 C26 C25 120.4(6) . 5_765 ?
C24 C26 H26 119.8 . . ?
C25 C26 H26 119.8 5_765 . ?
C25 C24 C26 118.1(6) . . ?
C25 C24 C23 121.5(5) . . ?
C26 C24 C23 120.4(5) . . ?
O2 C23 O1 126.5(4) 2_754 . ?
O2 C23 C24 117.0(4) 2_754 . ?
O1 C23 C24 116.4(4) . . ?
O5 C22 O4 125.1(5) . . ?
O5 C22 C19 117.5(5) . . ?
O4 C22 C19 117.4(4) . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 C22 120.7(5) . . ?
C20 C19 C22 119.7(5) . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
N3 C14 C15 123.1(5) . . ?
N3 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
N3 C13 C12 123.4(5) . . ?
N3 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.243
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.178
_database_code_depnum_ccdc_archive 'CCDC 918201'
#######################################################################
#
#                 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_121218a
#TrackingRef '121218a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H32 Co2 N6 O9'
_chemical_formula_weight         1002.70

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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                   27.7567(16)
_cell_length_b                   15.0740(5)
_cell_length_c                   15.1426(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.883(7)
_cell_angle_gamma                90.00
_cell_volume                     5879.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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            16544
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5166
_reflns_number_gt                4156
_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)+(0.1271P)²+22.9616P] 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         5166
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.2201
_refine_ls_wR_factor_gt          0.2083
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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
Co1 Co 0.069228(19) 0.24856(3) 1.30221(3) 0.0190(2) Uani 1 1 d . . .
O5 O 0.0000 0.1680(3) 1.2500 0.0237(8) Uani 1 2 d S . .
O1 O 0.10193(11) 0.15851(19) 0.4126(2) 0.0294(7) Uani 1 1 d . . .
O3 O 0.04278(12) 0.3474(2) 1.2007(2) 0.0329(7) Uani 1 1 d . . .
O4 O -0.03902(12) 0.3126(2) 1.1091(2) 0.0315(7) Uani 1 1 d . . .
N1 N 0.10145(14) 0.1878(2) 1.2090(2) 0.0279(8) Uani 1 1 d . . .
N3 N 0.36159(14) -0.1717(2) 1.1316(2) 0.0295(8) Uani 1 1 d . . .
O2 O 0.03231(13) 0.0804(2) 0.4063(2) 0.0429(9) Uani 1 1 d . . .
N2 N 0.20925(14) 0.0342(2) 1.0531(2) 0.0308(8) Uani 1 1 d . . .
C19 C 0.09929(17) 0.1013(3) 0.5563(3) 0.0278(9) Uani 1 1 d . . .
C22 C 0.07589(17) 0.1144(3) 0.4504(3) 0.0276(9) Uani 1 1 d . . .
C11 C 0.27674(17) -0.0590(3) 1.0415(3) 0.0308(10) Uani 1 1 d . . .
C6 C 0.16536(18) 0.0800(3) 1.0142(3) 0.0306(10) Uani 1 1 d . . .
C3 C 0.14263(17) 0.1181(3) 1.0812(3) 0.0309(10) Uani 1 1 d . . .
C23 C 0.00139(17) 0.3581(3) 1.1297(3) 0.0266(9) Uani 1 1 d . . .
C16 C 0.14192(18) 0.0759(3) 0.7530(3) 0.0311(10) Uani 1 1 d . . .
C8 C 0.16521(17) 0.0605(3) 0.8574(3) 0.0316(10) Uani 1 1 d . . .
C2 C 0.17267(19) 0.1267(3) 1.1775(3) 0.0381(11) Uani 1 1 d . . .
H2 H 0.2074 0.1095 1.2011 0.046 Uiso 1 1 calc R . .
C5 C 0.07265(17) 0.1790(3) 1.1164(3) 0.0335(10) Uani 1 1 d . . .
H5 H 0.0382 0.1973 1.0946 0.040 Uiso 1 1 calc R . .
C10 C 0.23086(18) -0.0011(3) 0.9953(3) 0.0296(9) Uani 1 1 d . . .
C1 C 0.15032(18) 0.1611(3) 1.2377(3) 0.0357(11) Uani 1 1 d . . .
H1 H 0.1708 0.1657 1.3021 0.043 Uiso 1 1 calc R . .
C4 C 0.09157(17) 0.1440(3) 1.0516(3) 0.0344(10) Uani 1 1 d . . .
H4 H 0.0699 0.1380 0.9881 0.041 Uiso 1 1 calc R . .
C17 C 0.17211(18) 0.1095(3) 0.7050(3) 0.0369(11) Uani 1 1 d . . .
H17 H 0.2069 0.1227 0.7385 0.044 Uiso 1 1 calc R . .
C18 C 0.15047(17) 0.1234(3) 0.6076(3) 0.0312(10) Uani 1 1 d . . .
H18 H 0.1706 0.1478 0.5764 0.037 Uiso 1 1 calc R . .
C9 C 0.21059(17) 0.0133(3) 0.8984(3) 0.0321(10) Uani 1 1 d . . .
H9 H 0.2276 -0.0090 0.8606 0.038 Uiso 1 1 calc R . .
C24 C 0.00083(17) 0.4317(3) 1.0629(3) 0.0323(10) Uani 1 1 d . . .
C20 C 0.06912(18) 0.0667(3) 0.6040(3) 0.0350(10) Uani 1 1 d . . .
H20 H 0.0347 0.0513 0.5699 0.042 Uiso 1 1 calc R . .
C7 C 0.14162(18) 0.0928(3) 0.9165(3) 0.0331(10) Uani 1 1 d . . .
H7 H 0.1102 0.1228 0.8913 0.040 Uiso 1 1 calc R . .
C21 C 0.08993(19) 0.0553(3) 0.7017(3) 0.0367(11) Uani 1 1 d . . .
H21 H 0.0693 0.0338 0.7332 0.044 Uiso 1 1 calc R . .
C15 C 0.2997(2) -0.1079(4) 0.9908(3) 0.0438(13) Uani 1 1 d . . .
H15 H 0.2872 -0.1038 0.9248 0.053 Uiso 1 1 calc R . .
C12 C 0.2977(2) -0.0687(4) 1.1395(3) 0.0473(14) Uani 1 1 d . . .
H12 H 0.2838 -0.0375 1.1774 0.057 Uiso 1 1 calc R . .
C14 C 0.34145(19) -0.1635(3) 1.0383(3) 0.0401(12) Uani 1 1 d . . .
H14 H 0.3558 -0.1964 1.0023 0.048 Uiso 1 1 calc R . .
C13 C 0.3395(2) -0.1250(4) 1.1809(3) 0.0452(13) Uani 1 1 d . . .
H13 H 0.3528 -0.1305 1.2468 0.054 Uiso 1 1 calc R . .
C25 C 0.0454(2) 0.4727(5) 1.0675(5) 0.077(2) Uani 1 1 d . . .
H25 H 0.0769 0.4548 1.1132 0.092 Uiso 1 1 calc R . .
C26 C -0.0446(2) 0.4593(5) 0.9945(5) 0.081(3) Uani 1 1 d . . .
H26 H -0.0756 0.4320 0.9895 0.097 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
Co1 O4 2.068(3) 2_557 ?
Co1 O3 2.069(3) . ?
Co1 O1 2.081(3) 1_556 ?
Co1 N1 2.138(3) . ?
Co1 O5 2.159(2) . ?
Co1 N3 2.168(4) 4_557 ?
O5 Co1 2.159(2) 2_557 ?
O1 C22 1.265(5) . ?
O1 Co1 2.081(3) 1_554 ?
O3 C23 1.257(5) . ?
O4 C23 1.251(5) . ?
O4 Co1 2.068(3) 2_557 ?
N1 C1 1.324(6) . ?
N1 C5 1.338(6) . ?
N3 C14 1.317(6) . ?
N3 C13 1.331(6) . ?
N3 Co1 2.168(4) 4_547 ?
O2 C22 1.253(5) . ?
N2 C6 1.332(6) . ?
N2 C10 1.342(6) . ?
C19 C18 1.382(6) . ?
C19 C20 1.395(6) . ?
C19 C22 1.502(6) . ?
C11 C15 1.379(6) . ?
C11 C12 1.385(6) . ?
C11 C10 1.485(6) . ?
C6 C7 1.390(6) . ?
C6 C3 1.495(6) . ?
C3 C4 1.374(6) . ?
C3 C2 1.390(6) . ?
C23 C24 1.498(6) . ?
C16 C17 1.393(6) . ?
C16 C21 1.396(7) . ?
C16 C8 1.486(6) . ?
C8 C9 1.377(6) . ?
C8 C7 1.380(6) . ?
C2 C1 1.380(6) . ?
C2 H2 0.9300 . ?
C5 C4 1.378(6) . ?
C5 H5 0.9300 . ?
C10 C9 1.380(6) . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C9 H9 0.9300 . ?
C24 C25 1.360(7) . ?
C24 C26 1.364(7) . ?
C20 C21 1.383(6) . ?
C20 H20 0.9300 . ?
C7 H7 0.9300 . ?
C21 H21 0.9300 . ?
C15 C14 1.393(7) . ?
C15 H15 0.9300 . ?
C12 C13 1.384(7) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C25 C26 1.386(8) 5_567 ?
C25 H25 0.9300 . ?
C26 C25 1.386(8) 5_567 ?
C26 H26 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
O4 Co1 O3 91.64(12) 2_557 . ?
O4 Co1 O1 86.77(12) 2_557 1_556 ?
O3 Co1 O1 173.92(12) . 1_556 ?
O4 Co1 N1 177.52(13) 2_557 . ?
O3 Co1 N1 86.46(13) . . ?
O1 Co1 N1 94.96(13) 1_556 . ?
O4 Co1 O5 88.82(10) 2_557 . ?
O3 Co1 O5 96.46(11) . . ?
O1 Co1 O5 89.38(11) 1_556 . ?
N1 Co1 O5 92.95(11) . . ?
O4 Co1 N3 86.83(13) 2_557 4_557 ?
O3 Co1 N3 87.26(13) . 4_557 ?
O1 Co1 N3 86.79(13) 1_556 4_557 ?
N1 Co1 N3 91.50(14) . 4_557 ?
O5 Co1 N3 174.36(9) . 4_557 ?
Co1 O5 Co1 111.50(17) . 2_557 ?
C22 O1 Co1 123.7(3) . 1_554 ?
C23 O3 Co1 133.3(3) . . ?
C23 O4 Co1 129.5(3) . 2_557 ?
C1 N1 C5 116.9(4) . . ?
C1 N1 Co1 122.9(3) . . ?
C5 N1 Co1 120.1(3) . . ?
C14 N3 C13 116.8(4) . . ?
C14 N3 Co1 119.8(3) . 4_547 ?
C13 N3 Co1 123.2(3) . 4_547 ?
C6 N2 C10 118.3(4) . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 C22 120.9(4) . . ?
C20 C19 C22 119.9(4) . . ?
O2 C22 O1 125.0(4) . . ?
O2 C22 C19 117.6(4) . . ?
O1 C22 C19 117.4(4) . . ?
C15 C11 C12 116.2(4) . . ?
C15 C11 C10 123.0(4) . . ?
C12 C11 C10 120.8(4) . . ?
N2 C6 C7 122.4(4) . . ?
N2 C6 C3 116.5(4) . . ?
C7 C6 C3 121.1(4) . . ?
C4 C3 C2 117.3(4) . . ?
C4 C3 C6 122.2(4) . . ?
C2 C3 C6 120.5(4) . . ?
O4 C23 O3 126.3(4) . . ?
O4 C23 C24 117.1(4) . . ?
O3 C23 C24 116.7(4) . . ?
C17 C16 C21 119.3(4) . . ?
C17 C16 C8 120.3(4) . . ?
C21 C16 C8 120.5(4) . . ?
C9 C8 C7 117.8(4) . . ?
C9 C8 C16 121.5(4) . . ?
C7 C8 C16 120.8(4) . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C10 C9 121.8(4) . . ?
N2 C10 C11 116.0(4) . . ?
C9 C10 C11 122.1(4) . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C25 C24 C26 117.8(5) . . ?
C25 C24 C23 121.4(4) . . ?
C26 C24 C23 120.8(4) . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C20 C21 C16 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C11 C15 C14 120.2(4) . . ?
C11 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N3 C14 C15 123.3(4) . . ?
N3 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
N3 C13 C12 123.6(4) . . ?
N3 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C24 C25 C26 121.2(5) . 5_567 ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 5_567 . ?
C24 C26 C25 121.1(5) . 5_567 ?
C24 C26 H26 119.5 . . ?
C25 C26 H26 119.5 5_567 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.142
_database_code_depnum_ccdc_archive 'CCDC 918202'
#######################################################################
#
#                 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_120915g
#TrackingRef '120915g.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H58 Cu N8 O8'
_chemical_formula_weight         842.48

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           ?
_symmetry_space_group_name_H-M   ?

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                   18.7063(18)
_cell_length_b                   22.983(2)
_cell_length_c                   17.7139(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.866(2)
_cell_angle_gamma                90.00
_cell_volume                     7325.7(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3576
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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            18886
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6437
_reflns_number_gt                2758
_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)+(0.1367P)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         6437
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.2470
_refine_ls_wR_factor_gt          0.2270
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_restrained_S_all      0.899
_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 0.0000 0.25499(5) 0.7500 0.0719(4) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.5000 0.0000 0.0939(5) Uani 1 2 d S . .
N1 N 0.1976(3) 0.1812(2) 0.4793(3) 0.0638(13) Uani 1 1 d . . .
N4 N 0.0465(3) 0.2451(2) 0.6606(3) 0.0687(14) Uani 1 1 d . . .
N5 N -0.0886(3) 0.4469(2) -0.0273(3) 0.0815(16) Uani 1 1 d . . .
O1 O 0.0488(3) 0.4469(2) 0.0827(3) 0.0945(16) Uani 1 1 d . . .
O2 O 0.0838(4) 0.3832(3) 0.0083(3) 0.135(2) Uani 1 1 d . . .
O3 O 0.0964(3) 0.2509(4) 0.8275(3) 0.0953(17) Uani 1 1 d . . .
O4 O 0.1619(6) 0.3245(5) 0.8000(6) 0.147(4) Uani 0.685(10) 1 d P A 1
O4' O 0.0926(10) 0.1668(9) 0.8514(9) 0.102(7) Uani 0.315(10) 1 d P A 2
O5 O 0.0000 0.3524(4) 0.7500 0.149(3) Uani 1 2 d S . .
H5 H 0.0376 0.3704 0.7435 0.179 Uiso 1 1 d R A .
O6 O 0.0577(4) 0.4451(3) 0.8803(4) 0.171(3) Uani 1 1 d . . .
H6C H 0.0412 0.4215 0.8426 0.205 Uiso 1 1 d R . .
H6D H 0.0668 0.4261 0.9231 0.205 Uiso 1 1 d R . .
C37 C 0.0749(4) 0.4003(4) 0.0720(4) 0.085(2) Uani 1 1 d . . .
C2 C 0.0978(4) 0.3584(3) 0.1408(3) 0.0697(17) Uani 1 1 d . . .
C3 C 0.0845(4) 0.3739(3) 0.2085(4) 0.101(2) Uani 1 1 d . . .
H3 H 0.0633 0.4100 0.2121 0.121 Uiso 1 1 calc R . .
C4 C 0.1014(4) 0.3377(3) 0.2734(4) 0.096(2) Uani 1 1 d . . .
H4 H 0.0903 0.3494 0.3192 0.115 Uiso 1 1 calc R . .
C5 C 0.1341(3) 0.2850(3) 0.2709(3) 0.0662(16) Uani 1 1 d . . .
C6 C 0.1482(4) 0.2702(3) 0.2013(4) 0.090(2) Uani 1 1 d . . .
H6 H 0.1702 0.2345 0.1971 0.108 Uiso 1 1 calc R . .
C7 C 0.1304(4) 0.3075(3) 0.1368(4) 0.093(2) Uani 1 1 d . . .
H7 H 0.1414 0.2967 0.0906 0.112 Uiso 1 1 calc R . .
C8 C 0.0201(3) 0.2731(3) 0.5938(3) 0.0771(18) Uani 1 1 d . . .
H8 H -0.0191 0.2989 0.5898 0.092 Uiso 1 1 calc R . .
C9 C 0.0478(3) 0.2660(3) 0.5290(3) 0.0736(18) Uani 1 1 d . . .
H9 H 0.0269 0.2863 0.4828 0.088 Uiso 1 1 calc R . .
C10 C 0.1070(3) 0.2282(2) 0.5341(3) 0.0597(14) Uani 1 1 d . . .
C11 C 0.1348(3) 0.2003(3) 0.6042(3) 0.0731(18) Uani 1 1 d . . .
H11 H 0.1746 0.1748 0.6111 0.088 Uiso 1 1 calc R . .
C12 C 0.1031(4) 0.2104(3) 0.6647(3) 0.0779(18) Uani 1 1 d . . .
H12 H 0.1233 0.1911 0.7119 0.093 Uiso 1 1 calc R . .
C13 C -0.1181(4) 0.4274(3) -0.0987(4) 0.094(2) Uani 1 1 d . . .
H13 H -0.0985 0.4402 -0.1387 0.113 Uiso 1 1 calc R . .
C14 C 0.3241(4) 0.1105(3) 0.3830(3) 0.085(2) Uani 1 1 d . . .
H14 H 0.3057 0.1228 0.3313 0.102 Uiso 1 1 calc R . .
C15 C 0.2928(3) 0.1308(2) 0.4375(3) 0.0603(15) Uani 1 1 d . . .
C16 C 0.3217(4) 0.1090(3) 0.5134(4) 0.086(2) Uani 1 1 d . . .
H16 H 0.3005 0.1193 0.5532 0.103 Uiso 1 1 calc R . .
C17 C -0.1187(4) 0.4276(3) 0.0283(4) 0.095(2) Uani 1 1 d . . .
H17 H -0.0980 0.4397 0.0798 0.114 Uiso 1 1 calc R . .
C18 C 0.1418(3) 0.2207(2) 0.4683(3) 0.0603(15) Uani 1 1 d . . .
C19 C 0.1189(3) 0.2527(2) 0.4005(3) 0.0649(16) Uani 1 1 d . . .
H19 H 0.0796 0.2787 0.3942 0.078 Uiso 1 1 calc R . .
C20 C 0.1537(3) 0.2467(2) 0.3415(3) 0.0661(16) Uani 1 1 d . . .
C21 C 0.2115(3) 0.2059(2) 0.3533(3) 0.0634(15) Uani 1 1 d . . .
H21 H 0.2371 0.2008 0.3155 0.076 Uiso 1 1 calc R . .
C22 C 0.2301(3) 0.1736(2) 0.4216(3) 0.0619(15) Uani 1 1 d . . .
C23 C 0.1502(10) 0.2834(8) 0.8433(9) 0.117(5) Uani 0.685(10) 1 d P A 1
C24 C 0.202(6) 0.266(6) 0.924(6) 0.129(19) Uani 0.685(10) 1 d P A 1
C25 C 0.259(7) 0.302(4) 0.963(6) 0.16(3) Uani 0.685(10) 1 d P . 1
H25 H 0.2688 0.3359 0.9402 0.197 Uiso 0.685(10) 1 calc PR A 1
C26 C 0.198(5) 0.214(6) 0.962(5) 0.14(3) Uani 0.685(10) 1 d P . 1
H26 H 0.1635 0.1872 0.9350 0.166 Uiso 0.685(10) 1 calc PR A 1
C23' C 0.1225(18) 0.2128(19) 0.874(2) 0.107(9) Uani 0.315(10) 1 d P A 2
C24' C 0.187(11) 0.231(14) 0.941(16) 0.13(4) Uani 0.315(10) 1 d P A 2
C25' C 0.215(11) 0.196(8) 1.005(17) 0.15(4) Uani 0.315(10) 1 d P . 2
H25' H 0.1931 0.1604 1.0111 0.181 Uiso 0.315(10) 1 calc PR A 2
C26' C 0.221(14) 0.284(11) 0.940(10) 0.14(6) Uani 0.315(10) 1 d P . 2
H26' H 0.1993 0.3095 0.8991 0.167 Uiso 0.315(10) 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 O3 1.947(5) . ?
Cu1 O3 1.947(5) 2_556 ?
Cu1 N4 2.017(4) . ?
Cu1 N4 2.017(4) 2_556 ?
Cu1 O5 2.239(9) . ?
Cu2 O1 1.932(4) . ?
Cu2 O1 1.932(4) 5_565 ?
Cu2 N5 2.008(5) 5_565 ?
Cu2 N5 2.008(5) . ?
N1 C22 1.336(7) . ?
N1 C18 1.356(6) . ?
N4 C12 1.312(7) . ?
N4 C8 1.319(7) . ?
N5 C13 1.314(7) . ?
N5 C17 1.338(8) . ?
O1 C37 1.212(8) . ?
O2 C37 1.249(8) . ?
O3 C23' 1.21(4) . ?
O3 C23 1.223(18) . ?
O4 C23 1.273(18) . ?
O4' C23' 1.21(3) . ?
C37 C2 1.520(8) . ?
C2 C7 1.332(8) . ?
C2 C3 1.338(8) . ?
C3 C4 1.384(8) . ?
C4 C5 1.363(8) . ?
C5 C6 1.372(8) . ?
C5 C20 1.491(7) . ?
C6 C7 1.393(8) . ?
C8 C9 1.392(8) . ?
C9 C10 1.391(7) . ?
C10 C11 1.368(7) . ?
C10 C18 1.492(7) . ?
C11 C12 1.378(7) . ?
C13 C14 1.357(8) 8_455 ?
C14 C15 1.343(7) . ?
C14 C13 1.357(8) 8_556 ?
C15 C16 1.397(7) . ?
C15 C22 1.496(7) . ?
C16 C17 1.362(8) 8_556 ?
C17 C16 1.362(8) 8_455 ?
C18 C19 1.373(7) . ?
C19 C20 1.380(7) . ?
C20 C21 1.403(7) . ?
C21 C22 1.382(7) . ?
C23 C24 1.55(10) . ?
C24 C26 1.37(15) . ?
C24 C25 1.38(7) . ?
C25 C26 1.40(7) 7_557 ?
C26 C25 1.40(7) 7_557 ?
C23' C24' 1.5(2) . ?
C24' C26' 1.4(3) . ?
C24' C25' 1.38(17) . ?
C25' C26' 1.39(13) 7_557 ?
C26' C25' 1.39(13) 7_557 ?

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 Cu1 O3 174.4(6) . 2_556 ?
O3 Cu1 N4 91.91(19) . . ?
O3 Cu1 N4 87.5(2) 2_556 . ?
O3 Cu1 N4 87.5(2) . 2_556 ?
O3 Cu1 N4 91.91(19) 2_556 2_556 ?
N4 Cu1 N4 167.0(3) . 2_556 ?
O3 Cu1 O5 92.8(3) . . ?
O3 Cu1 O5 92.8(3) 2_556 . ?
N4 Cu1 O5 96.48(15) . . ?
N4 Cu1 O5 96.48(15) 2_556 . ?
O1 Cu2 O1 180.0(2) . 5_565 ?
O1 Cu2 N5 90.77(19) . 5_565 ?
O1 Cu2 N5 89.23(19) 5_565 5_565 ?
O1 Cu2 N5 89.23(19) . . ?
O1 Cu2 N5 90.77(19) 5_565 . ?
N5 Cu2 N5 180.000(1) 5_565 . ?
C22 N1 C18 118.1(4) . . ?
C12 N4 C8 116.5(5) . . ?
C12 N4 Cu1 122.7(4) . . ?
C8 N4 Cu1 120.9(4) . . ?
C13 N5 C17 116.4(5) . . ?
C13 N5 Cu2 122.7(4) . . ?
C17 N5 Cu2 120.8(4) . . ?
C37 O1 Cu2 124.5(5) . . ?
C23' O3 C23 98(2) . . ?
C23' O3 Cu1 129.7(18) . . ?
C23 O3 Cu1 132.6(9) . . ?
O1 C37 O2 125.2(7) . . ?
O1 C37 C2 118.2(7) . . ?
O2 C37 C2 116.5(8) . . ?
C7 C2 C3 118.8(6) . . ?
C7 C2 C37 123.2(6) . . ?
C3 C2 C37 118.0(7) . . ?
C2 C3 C4 122.0(6) . . ?
C5 C4 C3 120.6(6) . . ?
C4 C5 C6 116.6(5) . . ?
C4 C5 C20 120.4(5) . . ?
C6 C5 C20 123.0(5) . . ?
C5 C6 C7 121.5(6) . . ?
C2 C7 C6 120.5(6) . . ?
N4 C8 C9 123.4(6) . . ?
C10 C9 C8 119.3(5) . . ?
C11 C10 C9 116.6(5) . . ?
C11 C10 C18 121.2(5) . . ?
C9 C10 C18 122.1(5) . . ?
C10 C11 C12 119.4(5) . . ?
N4 C12 C11 124.8(5) . . ?
N5 C13 C14 123.1(6) . 8_455 ?
C15 C14 C13 121.8(6) . 8_556 ?
C14 C15 C16 115.9(5) . . ?
C14 C15 C22 124.5(5) . . ?
C16 C15 C22 119.6(5) . . ?
C17 C16 C15 119.3(6) 8_556 . ?
N5 C17 C16 123.3(6) . 8_455 ?
N1 C18 C19 121.9(5) . . ?
N1 C18 C10 116.6(5) . . ?
C19 C18 C10 121.5(5) . . ?
C18 C19 C20 120.6(5) . . ?
C19 C20 C21 117.3(5) . . ?
C19 C20 C5 121.2(5) . . ?
C21 C20 C5 121.4(5) . . ?
C22 C21 C20 119.3(5) . . ?
N1 C22 C21 122.7(5) . . ?
N1 C22 C15 116.1(5) . . ?
C21 C22 C15 121.0(5) . . ?
O3 C23 O4 125.6(14) . . ?
O3 C23 C24 109(5) . . ?
O4 C23 C24 126(5) . . ?
C26 C24 C25 114(9) . . ?
C26 C24 C23 125(10) . . ?
C25 C24 C23 121(10) . . ?
C24 C25 C26 119(10) . 7_557 ?
C24 C26 C25 127(8) . 7_557 ?
O3 C23' O4' 110(3) . . ?
O3 C23' C24' 115(10) . . ?
O4' C23' C24' 135(10) . . ?
C26' C24' C25' 117(10) . . ?
C26' C24' C23' 121(10) . . ?
C25' C24' C23' 122(10) . . ?
C24' C25' C26' 116(10) . 7_557 ?
C24' C26' C25' 126(10) . 7_557 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.087
_database_code_depnum_ccdc_archive 'CCDC 918199'
