# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

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

data_spd363
_database_code_depnum_ccdc_archive 'CCDC 1014687'
_audit_update_record             
;
2014-07-17 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H24 Cu1.50 N O9.25'
_chemical_formula_weight         485.68

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           Tetragonal
_symmetry_space_group_name_H-M   I41/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/4, x+3/4, z+3/4'
'y+1/4, -x+1/4, z+1/4'
'-x, -y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+5/4'
'y+3/4, -x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-3/4'
'-y-1/4, x-1/4, -z-1/4'
'x, y-1/2, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z-1/4'
'-y+1/4, x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'

_cell_length_a                   29.809(4)
_cell_length_b                   29.809(4)
_cell_length_c                   8.4384(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7498(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3853
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.49

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4008
_exptl_absorpt_coefficient_mu    1.771

_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)



_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21761
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         26.49
_reflns_number_total             3835
_reflns_number_gt                2345
_reflns_threshold_expression     >2σ(I)


_computing_data_collection       'BRUKER APEX2 (Bruker, 2005)'
_computing_cell_refinement       'BRUKER SMART (Bruker, 2005)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2005)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP 3.2 (Farrugia, 1997) and Mercury 2.2'
_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0779P)²+93.0393P] 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         3835
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.1994
_refine_ls_wR_factor_gt          0.1707
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.006

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 0.97550(3) 0.55915(3) 0.28336(11) 0.0347(3) Uani 1 1 d . . .
Cu2 Cu 1.0000 0.5000 0.0000 0.0287(3) Uani 1 2 d S . .
O1 O 0.92193(16) 0.52445(18) 0.2869(7) 0.0458(15) Uani 1 1 d . . .
O2 O 1.06367(16) 0.51442(18) -0.0650(6) 0.0398(13) Uani 1 1 d . . .
O3 O 0.8716(3) 0.3326(3) 0.1215(10) 0.091(3) Uani 1 1 d . . .
H3 H 0.8791 0.3162 0.1980 0.137 Uiso 1 1 calc R . .
O4 O 0.8572(3) 0.3785(3) 0.3133(9) 0.085(2) Uani 1 1 d . . .
O8 O 0.9415 0.6181 0.2489 0.0543(16) Uani 1 1 d . . .
O6 O 1.01561(15) 0.51008(16) 0.2236(5) 0.0310(11) Uani 1 1 d . . .
C2 C 0.9125(2) 0.4962(2) 0.1804(9) 0.0370(19) Uani 1 1 d . . .
C3 C 0.8675(3) 0.4734(3) 0.2055(12) 0.062(3) Uani 1 1 d . . .
H3A H 0.8709 0.4510 0.2913 0.074 Uiso 1 1 calc R . .
H3B H 0.8458 0.4962 0.2425 0.074 Uiso 1 1 calc R . .
C4 C 0.8478(2) 0.4500(3) 0.0622(10) 0.0392(19) Uani 1 1 d . . .
C5 C 0.8454(2) 0.4038(2) 0.0465(10) 0.0351(17) Uani 1 1 d . . .
C6 C 0.8279(3) 0.3853(3) -0.0934(11) 0.049(2) Uani 1 1 d . . .
H6 H 0.8269 0.3536 -0.1039 0.059 Uiso 1 1 calc R . .
C7 C 0.8125(3) 0.4112(4) -0.2146(12) 0.061(3) Uani 1 1 d . . .
H7 H 0.8005 0.3978 -0.3077 0.073 Uiso 1 1 calc R . .
C8 C 0.8145(3) 0.4564(4) -0.1995(14) 0.071(3) Uani 1 1 d . . .
H8 H 0.8034 0.4750 -0.2822 0.086 Uiso 1 1 calc R . .
C9 C 0.8324(3) 0.4757(3) -0.0650(14) 0.059(3) Uani 1 1 d . . .
H9 H 0.8344 0.5075 -0.0588 0.071 Uiso 1 1 calc R . .
C10 C 0.8599(3) 0.3701(3) 0.1718(12) 0.054(2) Uani 1 1 d . . .
O5 O 0.9898 0.5591 0.5555 0.069(2) Uani 1 1 d . . .
C12 C 1.0302(3) 0.5851(3) 0.5776(9) 0.059(3) Uani 1 1 d . . .
H12A H 1.0570 0.5657 0.5681 0.071 Uiso 1 1 calc R . .
H12B H 1.0303 0.5992 0.6838 0.071 Uiso 1 1 calc R . .
C13 C 1.0303(3) 0.6201(3) 0.4515(9) 0.045(2) Uani 1 1 d . . .
H13A H 1.0040 0.6400 0.4655 0.054 Uiso 1 1 calc R . .
H13B H 1.0577 0.6387 0.4617 0.054 Uiso 1 1 calc R . .
C15 C 1.0693(2) 0.5706(3) 0.2570(9) 0.0382(18) Uani 1 1 d . . .
H15A H 1.0793 0.5757 0.1466 0.046 Uiso 1 1 calc R . .
H15B H 1.0941 0.5796 0.3284 0.046 Uiso 1 1 calc R . .
C16 C 1.0596(2) 0.5214(2) 0.2799(9) 0.0357(18) Uani 1 1 d . . .
H16A H 1.0822 0.5035 0.2221 0.043 Uiso 1 1 calc R . .
H16B H 1.0619 0.5139 0.3939 0.043 Uiso 1 1 calc R . .
C17 C 1.0195(3) 0.6349(3) 0.1665(9) 0.0390(19) Uani 1 1 d . . .
C18 C 1.0185(3) 0.6147(3) -0.0003(9) 0.0420(19) Uani 1 1 d . . .
H18A H 1.0107 0.6386 -0.0772 0.050 Uiso 1 1 calc R . .
H18B H 1.0488 0.6035 -0.0272 0.050 Uiso 1 1 calc R . .
O7 O 0.98706(19) 0.57903(19) -0.0150(7) 0.0514(15) Uani 1 1 d . . .
C20 C 0.9710(3) 0.6533(3) 0.1972(12) 0.053(2) Uani 1 1 d . . .
H20A H 0.9722 0.6771 0.2791 0.064 Uiso 1 1 calc R . .
H20B H 0.9591 0.6668 0.0986 0.064 Uiso 1 1 calc R . .
C21 C 1.0549(5) 0.6738(4) 0.1708(12) 0.079(4) Uani 1 1 d . . .
H21A H 1.0471 0.6945 0.2583 0.095 Uiso 1 1 calc R . .
H21B H 1.0847 0.6608 0.1948 0.095 Uiso 1 1 calc R . .
O9 O 1.0579(4) 0.6972(4) 0.0379(18) 0.160(5) Uani 1 1 d . . .
H9A H 1.0361 0.7150 0.0316 0.241 Uiso 1 1 calc R . .
N1 N 1.02892(18) 0.59976(19) 0.2904(7) 0.0282(13) Uani 1 1 d . . .
O1W O 1.0000 0.7500 -0.1250 0.157(9) Uani 1 4 d S . .
H999 H 1.0133 0.5309 0.5456 0.235 Uiso 1 1 d . . .
H888 H 0.9117 0.6213 0.2703 0.235 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.903(5) . ?
Cu1 O6 1.956(5) . ?
Cu1 N1 2.001(5) . ?
Cu1 O8 2.0500(10) . ?
Cu1 O5 2.3361(10) . ?
Cu1 Cu2 3.0594(9) . ?
Cu2 O6 1.967(5) 9_765 ?
Cu2 O6 1.967(5) . ?
Cu2 O2 2.022(5) . ?
Cu2 O2 2.022(5) 9_765 ?
Cu2 O7 2.391(6) . ?
Cu2 O7 2.391(6) 9_765 ?
Cu2 Cu1 3.0594(9) 9_765 ?
O1 C2 1.263(8) . ?
O2 C2 1.247(8) 9_765 ?
O3 C10 1.244(11) . ?
O3 H3 0.8400 . ?
O4 C10 1.222(11) . ?
O8 C20 1.436(9) . ?
O8 H888 0.91064(12) . ?
O6 C16 1.435(8) . ?
C2 O2 1.247(8) 9_765 ?
C2 C3 1.518(10) . ?
C3 C4 1.515(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.383(10) . ?
C4 C9 1.397(13) . ?
C5 C6 1.403(12) . ?
C5 C10 1.523(12) . ?
C6 C7 1.361(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.356(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(15) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
O5 C12 1.443(8) . ?
O5 H999 1.09673(15) . ?
C12 C13 1.491(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N1 1.489(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.507(10) . ?
C15 N1 1.511(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N1 1.506(10) . ?
C17 C18 1.530(10) . ?
C17 C20 1.567(11) . ?
C17 C21 1.571(12) . ?
C18 O7 1.423(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O9 1.324(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
O9 H9A 0.8400 . ?

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 O6 96.3(2) . . ?
O1 Cu1 N1 175.0(2) . . ?
O6 Cu1 N1 88.5(2) . . ?
O1 Cu1 O8 93.10(18) . . ?
O6 Cu1 O8 155.13(15) . . ?
N1 Cu1 O8 83.02(17) . . ?
O1 Cu1 O5 97.91(18) . . ?
O6 Cu1 O5 98.12(14) . . ?
N1 Cu1 O5 79.95(16) . . ?
O8 Cu1 O5 103.30(3) . . ?
O1 Cu1 Cu2 84.22(15) . . ?
O6 Cu1 Cu2 38.87(14) . . ?
N1 Cu1 Cu2 100.48(16) . . ?
O8 Cu1 Cu2 120.11(4) . . ?
O5 Cu1 Cu2 136.42(4) . . ?
O6 Cu2 O6 180.0(3) 9_765 . ?
O6 Cu2 O2 89.7(2) 9_765 . ?
O6 Cu2 O2 90.3(2) . . ?
O6 Cu2 O2 90.3(2) 9_765 9_765 ?
O6 Cu2 O2 89.7(2) . 9_765 ?
O2 Cu2 O2 180.00(9) . 9_765 ?
O6 Cu2 O7 93.53(19) 9_765 . ?
O6 Cu2 O7 86.47(19) . . ?
O2 Cu2 O7 85.9(2) . . ?
O2 Cu2 O7 94.1(2) 9_765 . ?
O6 Cu2 O7 86.47(19) 9_765 9_765 ?
O6 Cu2 O7 93.53(19) . 9_765 ?
O2 Cu2 O7 94.1(2) . 9_765 ?
O2 Cu2 O7 85.9(2) 9_765 9_765 ?
O7 Cu2 O7 180.0 . 9_765 ?
O6 Cu2 Cu1 38.61(14) 9_765 9_765 ?
O6 Cu2 Cu1 141.39(14) . 9_765 ?
O2 Cu2 Cu1 71.73(14) . 9_765 ?
O2 Cu2 Cu1 108.27(14) 9_765 9_765 ?
O7 Cu2 Cu1 124.41(15) . 9_765 ?
O7 Cu2 Cu1 55.59(15) 9_765 9_765 ?
O6 Cu2 Cu1 141.39(14) 9_765 . ?
O6 Cu2 Cu1 38.61(14) . . ?
O2 Cu2 Cu1 108.27(14) . . ?
O2 Cu2 Cu1 71.73(14) 9_765 . ?
O7 Cu2 Cu1 55.59(15) . . ?
O7 Cu2 Cu1 124.41(15) 9_765 . ?
Cu1 Cu2 Cu1 180.00(3) 9_765 . ?
C2 O1 Cu1 122.6(5) . . ?
C2 O2 Cu2 133.9(5) 9_765 . ?
C10 O3 H3 109.5 . . ?
C20 O8 Cu1 111.5(4) . . ?
C20 O8 H888 125.6(4) . . ?
Cu1 O8 H888 122.77(2) . . ?
C16 O6 Cu1 107.3(4) . . ?
C16 O6 Cu2 124.7(4) . . ?
Cu1 O6 Cu2 102.5(2) . . ?
O2 C2 O1 126.7(6) 9_765 . ?
O2 C2 C3 119.9(6) 9_765 . ?
O1 C2 C3 113.4(6) . . ?
C4 C3 C2 116.0(7) . . ?
C4 C3 H3A 108.3 . . ?
C2 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 C9 117.1(8) . . ?
C5 C4 C3 123.6(8) . . ?
C9 C4 C3 119.2(8) . . ?
C4 C5 C6 119.4(8) . . ?
C4 C5 C10 125.2(8) . . ?
C6 C5 C10 115.4(7) . . ?
C7 C6 C5 122.4(8) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C8 C7 C6 118.5(9) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 120.6(10) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 122.0(8) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
O4 C10 O3 122.5(10) . . ?
O4 C10 C5 121.5(9) . . ?
O3 C10 C5 115.8(9) . . ?
C12 O5 Cu1 106.2(3) . . ?
C12 O5 H999 83.7(5) . . ?
Cu1 O5 H999 92.40(2) . . ?
O5 C12 C13 106.6(7) . . ?
O5 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
O5 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
N1 C13 C12 111.5(7) . . ?
N1 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C16 C15 N1 112.4(6) . . ?
C16 C15 H15A 109.1 . . ?
N1 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
N1 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
O6 C16 C15 111.3(6) . . ?
O6 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
O6 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N1 C17 C18 111.7(6) . . ?
N1 C17 C20 107.6(6) . . ?
C18 C17 C20 105.8(7) . . ?
N1 C17 C21 111.8(7) . . ?
C18 C17 C21 108.9(7) . . ?
C20 C17 C21 110.9(8) . . ?
O7 C18 C17 112.7(6) . . ?
O7 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
O7 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 O7 Cu2 128.8(5) . . ?
O8 C20 C17 110.9(6) . . ?
O8 C20 H20A 109.5 . . ?
C17 C20 H20A 109.5 . . ?
O8 C20 H20B 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
O9 C21 C17 114.6(10) . . ?
O9 C21 H21A 108.6 . . ?
C17 C21 H21A 108.6 . . ?
O9 C21 H21B 108.6 . . ?
C17 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 O9 H9A 109.5 . . ?
C13 N1 C17 110.8(6) . . ?
C13 N1 C15 112.4(6) . . ?
C17 N1 C15 114.8(6) . . ?
C13 N1 Cu1 107.2(4) . . ?
C17 N1 Cu1 104.5(4) . . ?
C15 N1 Cu1 106.3(4) . . ?

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 Cu2 O6 72.4(3) . . . 9_765 ?
O6 Cu1 Cu2 O6 180.0 . . . 9_765 ?
N1 Cu1 Cu2 O6 -105.8(3) . . . 9_765 ?
O8 Cu1 Cu2 O6 -17.8(2) . . . 9_765 ?
O5 Cu1 Cu2 O6 167.8(2) . . . 9_765 ?
O1 Cu1 Cu2 O6 -107.6(3) . . . . ?
N1 Cu1 Cu2 O6 74.2(3) . . . . ?
O8 Cu1 Cu2 O6 162.2(2) . . . . ?
O5 Cu1 Cu2 O6 -12.2(2) . . . . ?
O1 Cu1 Cu2 O2 -173.8(3) . . . . ?
O6 Cu1 Cu2 O2 -66.2(3) . . . . ?
N1 Cu1 Cu2 O2 8.0(3) . . . . ?
O8 Cu1 Cu2 O2 95.99(18) . . . . ?
O5 Cu1 Cu2 O2 -78.36(18) . . . . ?
O1 Cu1 Cu2 O2 6.2(3) . . . 9_765 ?
O6 Cu1 Cu2 O2 113.8(3) . . . 9_765 ?
N1 Cu1 Cu2 O2 -172.0(3) . . . 9_765 ?
O8 Cu1 Cu2 O2 -84.01(18) . . . 9_765 ?
O5 Cu1 Cu2 O2 101.64(18) . . . 9_765 ?
O1 Cu1 Cu2 O7 114.8(3) . . . . ?
O6 Cu1 Cu2 O7 -137.6(3) . . . . ?
N1 Cu1 Cu2 O7 -63.4(2) . . . . ?
O8 Cu1 Cu2 O7 24.56(16) . . . . ?
O5 Cu1 Cu2 O7 -149.79(17) . . . . ?
O1 Cu1 Cu2 O7 -65.2(3) . . . 9_765 ?
O6 Cu1 Cu2 O7 42.4(3) . . . 9_765 ?
N1 Cu1 Cu2 O7 116.6(2) . . . 9_765 ?
O8 Cu1 Cu2 O7 -155.44(16) . . . 9_765 ?
O5 Cu1 Cu2 O7 30.21(17) . . . 9_765 ?
O1 Cu1 Cu2 Cu1 122(100) . . . 9_765 ?
O6 Cu1 Cu2 Cu1 -130(100) . . . 9_765 ?
N1 Cu1 Cu2 Cu1 -56(100) . . . 9_765 ?
O8 Cu1 Cu2 Cu1 32(100) . . . 9_765 ?
O5 Cu1 Cu2 Cu1 -142(100) . . . 9_765 ?
O6 Cu1 O1 C2 -43.8(7) . . . . ?
N1 Cu1 O1 C2 153(3) . . . . ?
O8 Cu1 O1 C2 113.2(6) . . . . ?
O5 Cu1 O1 C2 -142.9(6) . . . . ?
Cu2 Cu1 O1 C2 -6.8(6) . . . . ?
O6 Cu2 O2 C2 -25.7(8) 9_765 . . 9_765 ?
O6 Cu2 O2 C2 154.3(8) . . . 9_765 ?
O2 Cu2 O2 C2 39(85) 9_765 . . 9_765 ?
O7 Cu2 O2 C2 -119.3(8) . . . 9_765 ?
O7 Cu2 O2 C2 60.7(8) 9_765 . . 9_765 ?
Cu1 Cu2 O2 C2 9.1(7) 9_765 . . 9_765 ?
Cu1 Cu2 O2 C2 -170.9(7) . . . 9_765 ?
O1 Cu1 O8 C20 -164.6(4) . . . . ?
O6 Cu1 O8 C20 -52.3(5) . . . . ?
N1 Cu1 O8 C20 18.6(5) . . . . ?
O5 Cu1 O8 C20 96.5(4) . . . . ?
Cu2 Cu1 O8 C20 -79.5(4) . . . . ?
O1 Cu1 O6 C16 -154.5(4) . . . . ?
N1 Cu1 O6 C16 24.0(4) . . . . ?
O8 Cu1 O6 C16 93.8(5) . . . . ?
O5 Cu1 O6 C16 -55.6(4) . . . . ?
Cu2 Cu1 O6 C16 132.9(5) . . . . ?
O1 Cu1 O6 Cu2 72.6(2) . . . . ?
N1 Cu1 O6 Cu2 -108.8(2) . . . . ?
O8 Cu1 O6 Cu2 -39.1(4) . . . . ?
O5 Cu1 O6 Cu2 171.54(14) . . . . ?
O6 Cu2 O6 C16 -170(100) 9_765 . . . ?
O2 Cu2 O6 C16 -1.9(5) . . . . ?
O2 Cu2 O6 C16 178.1(5) 9_765 . . . ?
O7 Cu2 O6 C16 -87.7(5) . . . . ?
O7 Cu2 O6 C16 92.3(5) 9_765 . . . ?
Cu1 Cu2 O6 C16 58.4(6) 9_765 . . . ?
Cu1 Cu2 O6 C16 -121.6(6) . . . . ?
O6 Cu2 O6 Cu1 -49(22) 9_765 . . . ?
O2 Cu2 O6 Cu1 119.7(2) . . . . ?
O2 Cu2 O6 Cu1 -60.3(2) 9_765 . . . ?
O7 Cu2 O6 Cu1 33.9(2) . . . . ?
O7 Cu2 O6 Cu1 -146.1(2) 9_765 . . . ?
Cu1 Cu2 O6 Cu1 180.000(1) 9_765 . . . ?
Cu1 O1 C2 O2 3.2(12) . . . 9_765 ?
Cu1 O1 C2 C3 -178.5(6) . . . . ?
O2 C2 C3 C4 -18.9(13) 9_765 . . . ?
O1 C2 C3 C4 162.7(8) . . . . ?
C2 C3 C4 C5 108.4(10) . . . . ?
C2 C3 C4 C9 -69.2(11) . . . . ?
C9 C4 C5 C6 -0.1(11) . . . . ?
C3 C4 C5 C6 -177.8(7) . . . . ?
C9 C4 C5 C10 -179.3(7) . . . . ?
C3 C4 C5 C10 3.0(12) . . . . ?
C4 C5 C6 C7 -1.1(12) . . . . ?
C10 C5 C6 C7 178.2(8) . . . . ?
C5 C6 C7 C8 0.7(14) . . . . ?
C6 C7 C8 C9 0.9(15) . . . . ?
C7 C8 C9 C4 -2.1(15) . . . . ?
C5 C4 C9 C8 1.7(12) . . . . ?
C3 C4 C9 C8 179.4(8) . . . . ?
C4 C5 C10 O4 31.2(13) . . . . ?
C6 C5 C10 O4 -148.0(9) . . . . ?
C4 C5 C10 O3 -153.6(8) . . . . ?
C6 C5 C10 O3 27.1(11) . . . . ?
O1 Cu1 O5 C12 -179.3(5) . . . . ?
O6 Cu1 O5 C12 83.1(5) . . . . ?
N1 Cu1 O5 C12 -3.9(5) . . . . ?
O8 Cu1 O5 C12 -84.2(5) . . . . ?
Cu2 Cu1 O5 C12 90.8(5) . . . . ?
Cu1 O5 C12 C13 31.8(7) . . . . ?
O5 C12 C13 N1 -58.6(9) . . . . ?
Cu1 O6 C16 C15 -39.7(7) . . . . ?
Cu2 O6 C16 C15 79.8(7) . . . . ?
N1 C15 C16 O6 39.0(9) . . . . ?
N1 C17 C18 O7 56.0(9) . . . . ?
C20 C17 C18 O7 -60.7(8) . . . . ?
C21 C17 C18 O7 -180.0(8) . . . . ?
C17 C18 O7 Cu2 -97.4(8) . . . . ?
O6 Cu2 O7 C18 -113.9(6) 9_765 . . . ?
O6 Cu2 O7 C18 66.1(6) . . . . ?
O2 Cu2 O7 C18 -24.5(6) . . . . ?
O2 Cu2 O7 C18 155.5(6) 9_765 . . . ?
O7 Cu2 O7 C18 160(42) 9_765 . . . ?
Cu1 Cu2 O7 C18 -88.9(6) 9_765 . . . ?
Cu1 Cu2 O7 C18 91.1(6) . . . . ?
Cu1 O8 C20 C17 5.6(8) . . . . ?
N1 C17 C20 O8 -36.9(8) . . . . ?
C18 C17 C20 O8 82.6(8) . . . . ?
C21 C17 C20 O8 -159.5(7) . . . . ?
N1 C17 C21 O9 158.8(11) . . . . ?
C18 C17 C21 O9 34.9(14) . . . . ?
C20 C17 C21 O9 -81.1(13) . . . . ?
C12 C13 N1 C17 168.3(7) . . . . ?
C12 C13 N1 C15 -61.8(8) . . . . ?
C12 C13 N1 Cu1 54.8(8) . . . . ?
C18 C17 N1 C13 179.3(6) . . . . ?
C20 C17 N1 C13 -65.1(7) . . . . ?
C21 C17 N1 C13 56.9(9) . . . . ?
C18 C17 N1 C15 50.5(8) . . . . ?
C20 C17 N1 C15 166.2(6) . . . . ?
C21 C17 N1 C15 -71.8(8) . . . . ?
C18 C17 N1 Cu1 -65.5(6) . . . . ?
C20 C17 N1 Cu1 50.1(6) . . . . ?
C21 C17 N1 Cu1 172.1(6) . . . . ?
C16 C15 N1 C13 99.4(7) . . . . ?
C16 C15 N1 C17 -132.7(6) . . . . ?
C16 C15 N1 Cu1 -17.7(7) . . . . ?
O1 Cu1 N1 C13 40(3) . . . . ?
O6 Cu1 N1 C13 -123.8(5) . . . . ?
O8 Cu1 N1 C13 79.6(5) . . . . ?
O5 Cu1 N1 C13 -25.2(5) . . . . ?
Cu2 Cu1 N1 C13 -160.9(5) . . . . ?
O1 Cu1 N1 C17 -78(3) . . . . ?
O6 Cu1 N1 C17 118.5(4) . . . . ?
O8 Cu1 N1 C17 -38.1(4) . . . . ?
O5 Cu1 N1 C17 -143.0(4) . . . . ?
Cu2 Cu1 N1 C17 81.4(4) . . . . ?
O1 Cu1 N1 C15 160(3) . . . . ?
O6 Cu1 N1 C15 -3.3(4) . . . . ?
O8 Cu1 N1 C15 -159.9(4) . . . . ?
O5 Cu1 N1 C15 95.2(4) . . . . ?
Cu2 Cu1 N1 C15 -40.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.49
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.126

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

data_spd357_a
_database_code_depnum_ccdc_archive 'CCDC 1014688'
_audit_update_record             
;
2014-07-17 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H40 Cu3 N2 O14'
_chemical_formula_weight         843.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   18.2009(7)
_cell_length_b                   13.5600(4)
_cell_length_c                   13.3152(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.471(2)
_cell_angle_gamma                90.00
_cell_volume                     3241.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1732
_exptl_absorpt_coefficient_mu    2.024


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   'SADABS (Bruker,2005)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)



_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29395
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6609
_reflns_number_gt                5419
_reflns_threshold_expression     >2σ(I)


_computing_data_collection       'BRUKER APEX2 (Bruker, 2005)'
_computing_cell_refinement       'BRUKER SMART (Bruker, 2005)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2005)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP 3.2 (Farrugia, 1997) and Mercury 2.2'
_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0318P)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         6609
_refine_ls_number_parameters     458
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.054
_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 0.727195(15) 0.730436(18) 0.54996(2) 0.01339(8) Uani 1 1 d U . .
Cu2 Cu 0.744371(15) 0.952860(18) 0.50666(2) 0.01736(8) Uani 1 1 d U . .
Cu3 Cu 0.753597(15) 1.19162(2) 0.46176(2) 0.01935(8) Uani 1 1 d U . .
O2 O 0.78936(8) 0.82560(10) 0.49464(12) 0.0157(3) Uani 1 1 d U . .
O4 O 0.64332(9) 0.74688(10) 0.43897(12) 0.0195(4) Uani 1 1 d U . .
O6 O 0.66640(8) 0.86538(10) 0.11073(12) 0.0176(3) Uani 1 1 d U . .
O14 O 0.70157(9) 1.08205(10) 0.51029(13) 0.0210(4) Uani 1 1 d U . .
O5 O 0.65437(9) 0.90951(11) 0.41349(13) 0.0247(4) Uani 1 1 d U . .
O12 O 0.76282(10) 1.34228(12) 0.49642(14) 0.0211(4) Uani 1 1 d U . .
O3 O 0.69550(10) 0.88613(12) 0.65361(13) 0.0211(4) Uani 1 1 d U . .
O1 O 0.80207(10) 0.59106(12) 0.52142(14) 0.0246(4) Uani 1 1 d U . .
O13 O 0.78791(10) 1.19713(14) 0.31599(14) 0.0282(4) Uani 1 1 d U . .
O8 O 0.83898(9) 1.00580(11) 0.57898(13) 0.0251(4) Uani 1 1 d U . .
O7 O 0.59367(10) 0.75086(11) 0.16591(14) 0.0277(4) Uani 1 1 d U . .
O9 O 0.85015(10) 1.16427(12) 0.53564(15) 0.0327(5) Uani 1 1 d U . .
O11 O 0.85536(10) 1.05674(12) 0.91381(14) 0.0302(4) Uani 1 1 d U . .
N1 N 0.80849(10) 0.72969(12) 0.67535(14) 0.0149(4) Uani 1 1 d U . .
O10 O 0.86753(10) 1.15097(12) 0.78156(14) 0.0338(5) Uani 1 1 d U . .
N2 N 0.65455(11) 1.23424(13) 0.38347(15) 0.0194(4) Uani 1 1 d U . .
C9 C 0.52479(12) 0.91151(14) 0.26509(17) 0.0144(5) Uani 1 1 d U . .
C24 C 0.88434(13) 1.07729(15) 0.83654(18) 0.0178(5) Uani 1 1 d U . .
C15 C 0.61130(13) 0.83827(15) 0.15147(17) 0.0173(5) Uani 1 1 d U . .
C16 C 0.87310(13) 1.08603(16) 0.58115(18) 0.0183(5) Uani 1 1 d U . .
C7 C 0.62047(13) 0.82885(15) 0.40248(17) 0.0155(5) Uani 1 1 d U . .
C14 C 0.56159(12) 0.91887(15) 0.18079(17) 0.0145(5) Uani 1 1 d U . .
C23 C 0.94227(12) 1.00649(15) 0.80982(18) 0.0167(5) Uani 1 1 d U . .
C8 C 0.54130(12) 0.82997(15) 0.34275(17) 0.0173(5) Uani 1 1 d U . .
H00A H 0.5319 0.7672 0.3080 0.021 Uiso 1 1 calc R . .
H00B H 0.5068 0.8355 0.3907 0.021 Uiso 1 1 calc R . .
C18 C 0.97237(12) 1.01078(15) 0.71967(18) 0.0165(5) Uani 1 1 d U . .
C10 C 0.47170(12) 0.98253(15) 0.27702(17) 0.0176(5) Uani 1 1 d U . .
H00T H 0.4468 0.9787 0.3325 0.021 Uiso 1 1 calc R . .
C3 C 0.87316(13) 0.78721(16) 0.64945(18) 0.0193(5) Uani 1 1 d U . .
H00C H 0.9190 0.7517 0.6729 0.023 Uiso 1 1 calc R . .
H00D H 0.8760 0.8504 0.6840 0.023 Uiso 1 1 calc R . .
C5 C 0.78046(14) 0.77377(16) 0.76386(18) 0.0216(5) Uani 1 1 d U . .
H00E H 0.8211 0.7766 0.8210 0.026 Uiso 1 1 calc R . .
H00F H 0.7423 0.7310 0.7830 0.026 Uiso 1 1 calc R . .
C30 C 0.62416(13) 1.10052(16) 0.49260(18) 0.0211(5) Uani 1 1 d U . .
H00G H 0.6112 1.1424 0.5461 0.025 Uiso 1 1 calc R . .
H00H H 0.5972 1.0389 0.4933 0.025 Uiso 1 1 calc R . .
C4 C 0.86483(12) 0.80368(16) 0.53467(18) 0.0193(5) Uani 1 1 d U . .
H00I H 0.8965 0.8579 0.5208 0.023 Uiso 1 1 calc R . .
H00J H 0.8803 0.7449 0.5022 0.023 Uiso 1 1 calc R . .
C22 C 0.96713(13) 0.93271(15) 0.88149(19) 0.0194(5) Uani 1 1 d U . .
H00Y H 0.9475 0.9297 0.9416 0.023 Uiso 1 1 calc R . .
C13 C 0.54797(13) 0.99923(15) 0.11552(17) 0.0182(5) Uani 1 1 d U . .
H00Z H 0.5752 1.0066 0.0627 0.022 Uiso 1 1 calc R . .
C17 C 0.95203(12) 1.08957(16) 0.63934(18) 0.0186(5) Uani 1 1 d U . .
H01A H 0.9861 1.0846 0.5907 0.022 Uiso 1 1 calc R . .
H01B H 0.9598 1.1535 0.6720 0.022 Uiso 1 1 calc R . .
C19 C 1.02512(13) 0.94047(16) 0.70397(19) 0.0215(5) Uani 1 1 d U . .
H011 H 1.0450 0.9423 0.6440 0.026 Uiso 1 1 calc R . .
C2 C 0.82877(14) 0.62532(16) 0.69993(18) 0.0239(6) Uani 1 1 d U . .
H01C H 0.7861 0.5913 0.7185 0.029 Uiso 1 1 calc R . .
H01D H 0.8685 0.6233 0.7582 0.029 Uiso 1 1 calc R . .
C11 C 0.45527(13) 1.05908(16) 0.20750(19) 0.0212(5) Uani 1 1 d U . .
H013 H 0.4178 1.1039 0.2148 0.025 Uiso 1 1 calc R . .
C12 C 0.49417(14) 1.06861(15) 0.12839(18) 0.0213(5) Uani 1 1 d U . .
H014 H 0.4846 1.1213 0.0834 0.026 Uiso 1 1 calc R . .
C29 C 0.60235(13) 1.15055(16) 0.39076(19) 0.0220(5) Uani 1 1 d U . .
H01E H 0.6048 1.1038 0.3363 0.026 Uiso 1 1 calc R . .
H01F H 0.5517 1.1749 0.3841 0.026 Uiso 1 1 calc R . .
C20 C 1.04881(13) 0.86777(16) 0.7753(2) 0.0237(6) Uani 1 1 d U . .
H016 H 1.0839 0.8215 0.7628 0.028 Uiso 1 1 calc R . .
C6 C 0.74809(13) 0.87702(16) 0.74421(18) 0.0229(5) Uani 1 1 d U . .
H01G H 0.7244 0.8961 0.8014 0.027 Uiso 1 1 calc R . .
H01H H 0.7886 0.9228 0.7411 0.027 Uiso 1 1 calc R . .
C26 C 0.63270(14) 1.32340(16) 0.4377(2) 0.0250(6) Uani 1 1 d U . .
H01I H 0.6189 1.3040 0.5022 0.030 Uiso 1 1 calc R . .
H01J H 0.5899 1.3546 0.3970 0.030 Uiso 1 1 calc R . .
C25 C 0.69689(13) 1.39555(16) 0.4562(2) 0.0282(6) Uani 1 1 d U . .
H01K H 0.7030 1.4275 0.3929 0.034 Uiso 1 1 calc R . .
H01L H 0.6872 1.4459 0.5041 0.034 Uiso 1 1 calc R . .
C21 C 1.02032(13) 0.86430(16) 0.86441(19) 0.0233(6) Uani 1 1 d U . .
H01M H 1.0365 0.8164 0.9130 0.028 Uiso 1 1 calc R . .
C27 C 0.66211(15) 1.25594(19) 0.27674(19) 0.0305(6) Uani 1 1 d U . .
H01N H 0.6750 1.3249 0.2706 0.037 Uiso 1 1 calc R . .
H01O H 0.6149 1.2441 0.2328 0.037 Uiso 1 1 calc R . .
C1 C 0.85363(15) 0.57249(17) 0.6122(2) 0.0304(6) Uani 1 1 d U . .
H01P H 0.9028 0.5953 0.6039 0.036 Uiso 1 1 calc R . .
H01Q H 0.8565 0.5022 0.6257 0.036 Uiso 1 1 calc R . .
C28 C 0.72147(15) 1.1922(2) 0.2433(2) 0.0346(7) Uani 1 1 d U . .
H01R H 0.7043 1.1244 0.2361 0.042 Uiso 1 1 calc R . .
H01S H 0.7314 1.2145 0.1776 0.042 Uiso 1 1 calc R . .
H003 H 0.8147(15) 0.5603(18) 0.479(2) 0.027(8) Uiso 1 1 d . . .
H001 H 0.7935(16) 1.369(2) 0.474(2) 0.037(9) Uiso 1 1 d . . .
H002 H 0.8123(18) 1.249(2) 0.310(3) 0.059(11) Uiso 1 1 d . . .
H004 H 0.6632(17) 0.844(2) 0.656(2) 0.044(9) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9397(15) . ?
Cu1 O4 1.9549(15) . ?
Cu1 O6 1.9651(15) 4_576 ?
Cu1 N1 2.0406(18) . ?
Cu1 O1 2.3966(17) . ?
Cu2 O14 1.9211(15) . ?
Cu2 O2 1.9280(14) . ?
Cu2 O8 1.9652(15) . ?
Cu2 O5 1.9746(15) . ?
Cu3 O9 1.9038(17) . ?
Cu3 O14 1.9296(15) . ?
Cu3 N2 2.0130(19) . ?
Cu3 O12 2.0950(16) . ?
Cu3 O13 2.1359(18) . ?
O2 C4 1.421(3) . ?
O4 C7 1.256(2) . ?
O6 C15 1.270(3) . ?
O6 Cu1 1.9651(15) 4_575 ?
O14 C30 1.412(3) . ?
O5 C7 1.253(2) . ?
O12 C25 1.427(3) . ?
O3 C6 1.417(3) . ?
O1 C1 1.425(3) . ?
O13 C28 1.421(3) . ?
O8 C16 1.251(3) . ?
O7 C15 1.251(3) . ?
O9 C16 1.259(3) . ?
O11 C24 1.262(3) . ?
N1 C5 1.485(3) . ?
N1 C2 1.485(3) . ?
N1 C3 1.499(3) . ?
O10 C24 1.247(3) . ?
N2 C27 1.480(3) . ?
N2 C29 1.494(3) . ?
N2 C26 1.495(3) . ?
C9 C10 1.392(3) . ?
C9 C14 1.402(3) . ?
C9 C8 1.510(3) . ?
C24 C23 1.511(3) . ?
C15 C14 1.511(3) . ?
C16 C17 1.516(3) . ?
C7 C8 1.527(3) . ?
C14 C13 1.390(3) . ?
C23 C18 1.400(3) . ?
C23 C22 1.405(3) . ?
C18 C19 1.393(3) . ?
C18 C17 1.514(3) . ?
C10 C11 1.390(3) . ?
C3 C4 1.527(3) . ?
C5 C6 1.525(3) . ?
C30 C29 1.510(3) . ?
C22 C21 1.386(3) . ?
C13 C12 1.389(3) . ?
C19 C20 1.388(3) . ?
C2 C1 1.502(3) . ?
C11 C12 1.369(4) . ?
C20 C21 1.371(4) . ?
C26 C25 1.513(3) . ?
C27 C28 1.507(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O4 93.94(6) . . ?
O2 Cu1 O6 177.99(7) . 4_576 ?
O4 Cu1 O6 87.95(6) . 4_576 ?
O2 Cu1 N1 85.66(7) . . ?
O4 Cu1 N1 171.89(7) . . ?
O6 Cu1 N1 92.37(7) 4_576 . ?
O2 Cu1 O1 94.70(6) . . ?
O4 Cu1 O1 111.33(6) . . ?
O6 Cu1 O1 85.26(6) 4_576 . ?
N1 Cu1 O1 76.77(6) . . ?
O14 Cu2 O2 176.21(7) . . ?
O14 Cu2 O8 88.90(6) . . ?
O2 Cu2 O8 91.01(6) . . ?
O14 Cu2 O5 89.39(6) . . ?
O2 Cu2 O5 90.07(6) . . ?
O8 Cu2 O5 170.40(7) . . ?
O9 Cu3 O14 97.99(7) . . ?
O9 Cu3 N2 174.48(7) . . ?
O14 Cu3 N2 86.99(7) . . ?
O9 Cu3 O12 92.44(7) . . ?
O14 Cu3 O12 134.67(7) . . ?
N2 Cu3 O12 82.33(7) . . ?
O9 Cu3 O13 95.35(8) . . ?
O14 Cu3 O13 124.35(7) . . ?
N2 Cu3 O13 83.69(8) . . ?
O12 Cu3 O13 98.12(7) . . ?
C4 O2 Cu2 123.63(13) . . ?
C4 O2 Cu1 107.86(12) . . ?
Cu2 O2 Cu1 106.36(8) . . ?
C7 O4 Cu1 124.13(14) . . ?
C15 O6 Cu1 121.47(13) . 4_575 ?
C30 O14 Cu2 123.72(13) . . ?
C30 O14 Cu3 109.80(12) . . ?
Cu2 O14 Cu3 118.06(8) . . ?
C7 O5 Cu2 132.47(14) . . ?
C25 O12 Cu3 112.27(14) . . ?
C1 O1 Cu1 108.49(14) . . ?
C28 O13 Cu3 105.92(15) . . ?
C16 O8 Cu2 136.12(15) . . ?
C16 O9 Cu3 128.18(15) . . ?
C5 N1 C2 108.30(17) . . ?
C5 N1 C3 111.01(17) . . ?
C2 N1 C3 111.74(18) . . ?
C5 N1 Cu1 110.48(14) . . ?
C2 N1 Cu1 107.78(13) . . ?
C3 N1 Cu1 107.48(13) . . ?
C27 N2 C29 111.98(18) . . ?
C27 N2 C26 112.15(19) . . ?
C29 N2 C26 111.13(19) . . ?
C27 N2 Cu3 109.73(15) . . ?
C29 N2 Cu3 105.85(13) . . ?
C26 N2 Cu3 105.59(14) . . ?
C10 C9 C14 118.3(2) . . ?
C10 C9 C8 119.5(2) . . ?
C14 C9 C8 122.20(19) . . ?
O10 C24 O11 124.1(2) . . ?
O10 C24 C23 119.0(2) . . ?
O11 C24 C23 116.93(19) . . ?
O7 C15 O6 125.5(2) . . ?
O7 C15 C14 117.8(2) . . ?
O6 C15 C14 116.72(19) . . ?
O8 C16 O9 126.7(2) . . ?
O8 C16 C17 117.67(19) . . ?
O9 C16 C17 115.52(19) . . ?
O5 C7 O4 127.0(2) . . ?
O5 C7 C8 117.18(18) . . ?
O4 C7 C8 115.74(18) . . ?
C13 C14 C9 119.8(2) . . ?
C13 C14 C15 117.3(2) . . ?
C9 C14 C15 122.74(19) . . ?
C18 C23 C22 118.9(2) . . ?
C18 C23 C24 124.2(2) . . ?
C22 C23 C24 116.9(2) . . ?
C9 C8 C7 115.36(18) . . ?
C19 C18 C23 118.5(2) . . ?
C19 C18 C17 118.1(2) . . ?
C23 C18 C17 123.4(2) . . ?
C11 C10 C9 121.2(2) . . ?
N1 C3 C4 110.73(17) . . ?
N1 C5 C6 114.02(19) . . ?
O14 C30 C29 109.70(19) . . ?
O2 C4 C3 109.68(19) . . ?
C21 C22 C23 121.4(2) . . ?
C12 C13 C14 120.7(2) . . ?
C18 C17 C16 116.07(18) . . ?
C20 C19 C18 121.8(2) . . ?
N1 C2 C1 112.3(2) . . ?
C12 C11 C10 120.1(2) . . ?
C11 C12 C13 119.7(2) . . ?
N2 C29 C30 108.90(18) . . ?
C21 C20 C19 119.8(2) . . ?
O3 C6 C5 114.46(18) . . ?
N2 C26 C25 110.0(2) . . ?
O12 C25 C26 108.24(18) . . ?
C20 C21 C22 119.5(2) . . ?
N2 C27 C28 110.8(2) . . ?
O1 C1 C2 109.5(2) . . ?
O13 C28 C27 110.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.072

