# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_VNU-18
_database_code_depnum_ccdc_archive 'CCDC 1515280'
_audit_update_record             
;
2016-11-07 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        VNU-18
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23.50 H22.50 Cu3 N4.50 O13'
_chemical_formula_weight         766.58

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   P21/m

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

_cell_length_a                   14.9611(7)
_cell_length_b                   18.8833(9)
_cell_length_c                   15.2457(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2435(18)
_cell_angle_gamma                90.00
_cell_volume                     4209.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    304(2)
_cell_measurement_reflns_used    300
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      44.23

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      304(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  BrukerD8Venturediffractometer
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         43.01
_reflns_number_total             3180
_reflns_number_gt                2376
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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., SQUEEZE
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.750 0.157 827 22 ' '
2 -0.214 0.250 0.052 826 22 ' '
_platon_squeeze_details          
;
;
_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)+(0.1364P)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         3180
_refine_ls_number_parameters     417
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.92505(8) 0.03318(6) 0.51518(7) 0.0237(5) Uani 1 1 d . . .
O1 O 0.7934(5) 0.0810(3) 0.5043(5) 0.052(2) Uani 1 1 d . . .
N1 N 0.7772(7) -0.2500 0.6045(6) 0.031(3) Uani 1 2 d S . .
C1 C 1.0677(9) 0.1165(5) 0.4734(6) 0.028(3) Uani 1 1 d . . .
Cu2 Cu 0.48268(8) -0.03344(6) 1.07270(8) 0.0242(5) Uani 1 1 d . . .
N2 N 0.6557(9) 0.0701(8) 0.4052(8) 0.102(4) Uani 1 1 d . . .
O2 O 0.5027(4) -0.1189(3) 1.0043(4) 0.0341(17) Uani 1 1 d . . .
C2 C 0.8128(6) -0.1920(5) 0.5852(6) 0.037(3) Uani 1 1 d U . .
H2 H 0.7868 -0.1499 0.5993 0.044 Uiso 1 1 calc R . .
Cu3 Cu 1.0000 0.0000 0.0000 0.0461(7) Uani 1 2 d S . .
N3 N 0.5981(7) -0.2500 0.7746(7) 0.038(3) Uani 1 2 d S . .
O3 O 0.8919(4) 0.0164(3) 0.3830(4) 0.0335(17) Uani 1 1 d . . .
C3 C 0.8882(7) -0.1873(5) 0.5444(6) 0.046(3) Uani 1 1 d U . .
Cu4 Cu 0.68013(15) -0.2500 0.68297(14) 0.0579(8) Uani 1 2 d SD . .
N4 N 0.7854(9) -0.2500 0.7882(8) 0.070(4) Uani 1 2 d S . .
O4 O 0.9840(5) 0.0360(3) 0.6431(4) 0.0346(17) Uani 1 1 d . . .
C4 C 0.9278(8) -0.2500 0.5249(7) 0.030(3) Uani 1 2 d SU . .
H4 H 0.9791 -0.2500 0.4996 0.036 Uiso 1 2 calc SR . .
O5 O 0.9931(5) 0.1177(3) 0.4946(4) 0.0358(18) Uani 1 1 d . . .
N5 N 1.0818(6) 0.0028(4) 0.9149(5) 0.032(2) Uani 1 1 d . . .
C5 C 1.0601(8) 0.0109(5) 0.6670(7) 0.026(2) Uani 1 1 d U . .
O6 O 1.1172(4) 0.0630(3) 0.4662(4) 0.0349(17) Uani 1 1 d . . .
N6 N 0.3305(9) -0.0705(7) 1.2661(10) 0.114(4) Uani 1 1 d . . .
C7 C 1.1986(6) 0.0067(4) 0.7954(6) 0.033(2) Uani 1 1 d U . .
H7 H 1.2373 0.0078 0.7551 0.039 Uiso 1 1 calc R . .
O7 O 1.3851(4) 0.0268(3) 0.8788(4) 0.0360(17) Uani 1 1 d . . .
C8 C 1.2333(6) 0.0022(4) 0.8842(6) 0.018(2) Uani 1 1 d U . .
O8 O 1.3580(4) -0.0271(3) 1.0017(5) 0.0350(17) Uani 1 1 d . . .
C9 C 1.1737(7) -0.0012(4) 0.9407(6) 0.031(2) Uani 1 1 d U . .
H9 H 1.1983 -0.0066 1.0016 0.037 Uiso 1 1 calc R . .
O9 O 0.4401(6) -0.0792(4) 1.1852(5) 0.065(2) Uani 1 1 d . . .
O10 O 0.5305(4) -0.0629(3) 0.8830(4) 0.0338(17) Uani 1 1 d . . .
C11 C 1.0502(6) 0.0080(5) 0.8281(7) 0.035(3) Uani 1 1 d U . .
H11 H 0.9872 0.0107 0.8074 0.042 Uiso 1 1 calc R . .
O11 O 0.6392(8) -0.1403(5) 0.6395(9) 0.214(7) Uani 1 1 d D . .
C12 C 1.3331(6) -0.0004(5) 0.9261(8) 0.025(2) Uani 1 1 d U . .
H12 H 0.618(2) -0.1091(15) 0.588(2) -0.079(9) Uiso 1 1 d . . .
O12 O 0.9881(8) 0.1186(6) -0.0087(8) 0.139(5) Uani 1 1 d . . .
C13 C 0.5764(6) -0.1910(5) 0.8126(6) 0.042(3) Uani 1 1 d U . .
H13 H 0.5870 -0.1484 0.7859 0.050 Uiso 1 1 calc R . .
O13 O 1.0987(7) 0.0616(5) 0.0947(7) 0.112(4) Uani 1 1 d . . .
C14 C 0.5396(6) -0.1871(4) 0.8878(6) 0.033(2) Uani 1 1 d U . .
C15 C 0.5216(8) -0.2500 0.9280(8) 0.033(3) Uani 1 2 d SU . .
H15 H 0.4982 -0.2500 0.9799 0.039 Uiso 1 2 calc SR . .
C16 C 0.5216(6) -0.1169(6) 0.9291(8) 0.031(3) Uani 1 1 d U . .
C17 C 0.3661(11) -0.0554(7) 1.1994(9) 0.082(4) Uani 1 1 d . . .
H17 H 0.3343 -0.0238 1.1573 0.099 Uiso 1 1 calc R . .
C19 C 0.3886(15) -0.1100(11) 1.3406(15) 0.227(10) Uani 1 1 d . . .
H19A H 0.3547 -0.1493 1.3569 0.340 Uiso 1 1 calc RU . .
H19B H 0.4068 -0.0792 1.3913 0.340 Uiso 1 1 calc RU . .
H19C H 0.4419 -0.1273 1.3218 0.340 Uiso 1 1 calc RU . .
C20 C 0.2439(11) -0.0469(9) 1.2860(14) 0.188(9) Uani 1 1 d . . .
H20A H 0.1944 -0.0725 1.2491 0.282 Uiso 1 1 calc RU . .
H20B H 0.2362 0.0028 1.2739 0.282 Uiso 1 1 calc RU . .
H20C H 0.2443 -0.0557 1.3481 0.282 Uiso 1 1 calc RU . .
C21 C 0.7292(10) 0.0434(7) 0.4544(10) 0.077(4) Uani 1 1 d . . .
H21 H 0.7365 -0.0055 0.4542 0.092 Uiso 1 1 calc R . .
C23 C 0.6373(11) 0.1497(10) 0.4060(12) 0.180(8) Uani 1 1 d . . .
H23A H 0.6031 0.1641 0.3482 0.270 Uiso 1 1 calc RU . .
H23B H 0.6944 0.1748 0.4194 0.270 Uiso 1 1 calc RU . .
H23C H 0.6029 0.1602 0.4509 0.270 Uiso 1 1 calc RU . .
C22 C 1.0563(13) 0.1144(8) 0.0558(13) 0.090(5) Uani 1 1 d U . .
C24 C 0.5888(11) 0.0225(10) 0.3565(12) 0.164(8) Uani 1 1 d . . .
H24A H 0.5811 0.0313 0.2933 0.247 Uiso 1 1 calc RU . .
H24B H 0.5315 0.0298 0.3742 0.247 Uiso 1 1 calc RU . .
H24C H 0.6087 -0.0254 0.3694 0.247 Uiso 1 1 calc RU . .
C25 C 1.1045(9) 0.1861(6) 0.1021(9) 0.080(4) Uani 1 1 d U . .
C26 C 1.0627(13) 0.2500 0.0604(13) 0.101(6) Uani 1 2 d SU . .
H26 H 1.0135 0.2500 0.0115 0.122 Uiso 1 2 calc SR . .
C27 C 1.1736(9) 0.1873(5) 0.1736(9) 0.077(4) Uani 1 1 d U . .
H27 H 1.1957 0.1444 0.1994 0.093 Uiso 1 1 calc R . .
C6 C 1.1052(6) 0.0097(4) 0.7647(6) 0.025(2) Uani 1 1 d U . .


_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 O5 1.953(6) . ?
Cu1 O6 1.963(6) 3_756 ?
Cu1 O4 1.963(6) . ?
Cu1 O3 1.996(6) . ?
Cu1 O1 2.141(7) . ?
Cu1 Cu1 2.693(2) 3_756 ?
O1 C21 1.302(14) . ?
N1 C2 1.280(10) 4 ?
N1 C2 1.280(10) . ?
N1 Cu4 2.068(10) . ?
C1 O5 1.227(11) . ?
C1 O6 1.271(11) . ?
C1 C3 1.540(12) 3_756 ?
Cu2 O8 1.951(6) 1_455 ?
Cu2 O7 1.963(6) 3_757 ?
Cu2 O10 1.965(6) 3_657 ?
Cu2 O2 1.978(6) . ?
Cu2 O9 2.135(8) . ?
Cu2 Cu2 2.695(2) 3_657 ?
N2 C21 1.295(14) . ?
N2 C24 1.430(17) . ?
N2 C23 1.528(17) . ?
O2 C16 1.239(10) . ?
C2 C3 1.401(12) . ?
Cu3 N5 1.964(7) 3_756 ?
Cu3 N5 1.964(7) 1_554 ?
Cu3 O13 2.171(9) 3_755 ?
Cu3 O13 2.171(9) . ?
Cu3 O12 2.248(11) . ?
Cu3 O12 2.248(11) 3_755 ?
Cu3 C22 2.407(14) 3_755 ?
Cu3 C22 2.407(14) . ?
N3 C13 1.327(10) . ?
N3 C13 1.327(10) 4 ?
N3 Cu4 2.046(10) . ?
O3 C5 1.263(10) 3_756 ?
C3 C4 1.385(10) . ?
C3 C1 1.540(12) 3_756 ?
Cu4 N4 1.995(14) . ?
Cu4 O11 2.222(8) 4 ?
Cu4 O11 2.222(8) . ?
N4 C27 1.402(12) 3_756 ?
N4 C27 1.402(12) 2_746 ?
O4 C5 1.215(10) . ?
C4 C3 1.385(10) 4 ?
N5 C11 1.311(10) . ?
N5 C9 1.350(10) . ?
N5 Cu3 1.964(7) 1_556 ?
C5 O3 1.263(10) 3_756 ?
C5 C6 1.500(12) . ?
O6 Cu1 1.963(6) 3_756 ?
N6 C17 1.276(14) . ?
N6 C20 1.461(17) . ?
N6 C19 1.478(19) . ?
C7 C8 1.346(11) . ?
C7 C6 1.376(11) . ?
O7 C12 1.274(10) . ?
O7 Cu2 1.963(6) 3_757 ?
C8 C9 1.367(11) . ?
C8 C12 1.495(12) . ?
O8 C12 1.241(10) . ?
O8 Cu2 1.951(6) 1_655 ?
O9 C17 1.255(15) . ?
O10 C16 1.262(11) . ?
O10 Cu2 1.965(6) 3_657 ?
C11 C6 1.396(11) . ?
O12 C22 1.260(18) . ?
C13 C14 1.376(11) . ?
O13 C22 1.260(18) . ?
C14 C15 1.388(10) . ?
C14 C16 1.516(12) . ?
C15 C14 1.388(10) 4 ?
C22 C25 1.624(18) . ?
C25 C27 1.334(15) . ?
C25 C26 1.444(16) . ?
C26 C25 1.444(16) 4_565 ?
C27 N4 1.402(12) 3_756 ?

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
O5 Cu1 O6 166.8(2) . 3_756 ?
O5 Cu1 O4 89.9(2) . . ?
O6 Cu1 O4 88.4(2) 3_756 . ?
O5 Cu1 O3 89.7(2) . . ?
O6 Cu1 O3 88.9(2) 3_756 . ?
O4 Cu1 O3 166.0(2) . . ?
O5 Cu1 O1 98.3(3) . . ?
O6 Cu1 O1 94.7(3) 3_756 . ?
O4 Cu1 O1 106.1(3) . . ?
O3 Cu1 O1 87.8(3) . . ?
O5 Cu1 Cu1 82.6(2) . 3_756 ?
O6 Cu1 Cu1 84.3(2) 3_756 3_756 ?
O4 Cu1 Cu1 88.2(2) . 3_756 ?
O3 Cu1 Cu1 77.89(19) . 3_756 ?
O1 Cu1 Cu1 165.6(2) . 3_756 ?
C21 O1 Cu1 111.6(7) . . ?
C2 N1 C2 117.8(11) 4 . ?
C2 N1 Cu4 120.7(6) 4 . ?
C2 N1 Cu4 120.7(6) . . ?
O5 C1 O6 128.1(8) . . ?
O5 C1 C3 118.6(9) . 3_756 ?
O6 C1 C3 113.3(10) . 3_756 ?
O8 Cu2 O7 166.6(2) 1_455 3_757 ?
O8 Cu2 O10 88.8(2) 1_455 3_657 ?
O7 Cu2 O10 88.7(2) 3_757 3_657 ?
O8 Cu2 O2 89.5(2) 1_455 . ?
O7 Cu2 O2 89.9(2) 3_757 . ?
O10 Cu2 O2 166.9(2) 3_657 . ?
O8 Cu2 O9 93.3(3) 1_455 . ?
O7 Cu2 O9 99.9(3) 3_757 . ?
O10 Cu2 O9 91.7(3) 3_657 . ?
O2 Cu2 O9 101.4(3) . . ?
O8 Cu2 Cu2 80.9(2) 1_455 3_657 ?
O7 Cu2 Cu2 85.7(2) 3_757 3_657 ?
O10 Cu2 Cu2 84.23(19) 3_657 3_657 ?
O2 Cu2 Cu2 82.6(2) . 3_657 ?
O9 Cu2 Cu2 173.0(2) . 3_657 ?
C21 N2 C24 118.1(16) . . ?
C21 N2 C23 120.7(13) . . ?
C24 N2 C23 120.9(14) . . ?
C16 O2 Cu2 123.6(6) . . ?
N1 C2 C3 124.8(9) . . ?
N5 Cu3 N5 180.0(3) 3_756 1_554 ?
N5 Cu3 O13 89.6(3) 3_756 3_755 ?
N5 Cu3 O13 90.4(3) 1_554 3_755 ?
N5 Cu3 O13 90.4(3) 3_756 . ?
N5 Cu3 O13 89.6(3) 1_554 . ?
O13 Cu3 O13 179.998(1) 3_755 . ?
N5 Cu3 O12 90.7(3) 3_756 . ?
N5 Cu3 O12 89.3(3) 1_554 . ?
O13 Cu3 O12 117.4(3) 3_755 . ?
O13 Cu3 O12 62.6(3) . . ?
N5 Cu3 O12 89.3(3) 3_756 3_755 ?
N5 Cu3 O12 90.7(3) 1_554 3_755 ?
O13 Cu3 O12 62.6(3) 3_755 3_755 ?
O13 Cu3 O12 117.4(3) . 3_755 ?
O12 Cu3 O12 180.0(6) . 3_755 ?
N5 Cu3 C22 89.4(4) 3_756 3_755 ?
N5 Cu3 C22 90.6(4) 1_554 3_755 ?
O13 Cu3 C22 31.4(5) 3_755 3_755 ?
O13 Cu3 C22 148.6(5) . 3_755 ?
O12 Cu3 C22 148.8(5) . 3_755 ?
O12 Cu3 C22 31.2(5) 3_755 3_755 ?
N5 Cu3 C22 90.6(4) 3_756 . ?
N5 Cu3 C22 89.4(4) 1_554 . ?
O13 Cu3 C22 148.6(5) 3_755 . ?
O13 Cu3 C22 31.4(5) . . ?
O12 Cu3 C22 31.2(5) . . ?
O12 Cu3 C22 148.8(5) 3_755 . ?
C22 Cu3 C22 179.999(1) 3_755 . ?
C13 N3 C13 114.2(11) . 4 ?
C13 N3 Cu4 122.4(6) . . ?
C13 N3 Cu4 122.4(6) 4 . ?
C5 O3 Cu1 128.5(6) 3_756 . ?
C4 C3 C2 117.5(9) . . ?
C4 C3 C1 119.0(9) . 3_756 ?
C2 C3 C1 123.3(8) . 3_756 ?
N4 Cu4 N3 86.4(4) . . ?
N4 Cu4 N1 86.2(4) . . ?
N3 Cu4 N1 172.6(4) . . ?
N4 Cu4 O11 111.1(4) . 4 ?
N3 Cu4 O11 92.1(2) . 4 ?
N1 Cu4 O11 90.6(2) . 4 ?
N4 Cu4 O11 111.1(4) . . ?
N3 Cu4 O11 92.1(2) . . ?
N1 Cu4 O11 90.6(2) . . ?
O11 Cu4 O11 137.7(8) 4 . ?
C27 N4 C27 115.2(15) 3_756 2_746 ?
C27 N4 Cu4 122.4(8) 3_756 . ?
C27 N4 Cu4 122.4(8) 2_746 . ?
C5 O4 Cu1 118.8(6) . . ?
C3 C4 C3 117.6(12) . 4 ?
C1 O5 Cu1 124.2(6) . . ?
C11 N5 C9 115.1(8) . . ?
C11 N5 Cu3 121.9(7) . 1_556 ?
C9 N5 Cu3 123.0(6) . 1_556 ?
O4 C5 O3 126.5(9) . 3_756 ?
O4 C5 C6 119.9(9) . . ?
O3 C5 C6 113.5(10) 3_756 . ?
C1 O6 Cu1 120.7(6) . 3_756 ?
C17 N6 C20 129.5(15) . . ?
C17 N6 C19 116.6(14) . . ?
C20 N6 C19 113.4(15) . . ?
C8 C7 C6 119.5(9) . . ?
C12 O7 Cu2 120.0(6) . 3_757 ?
C7 C8 C9 118.2(8) . . ?
C7 C8 C12 124.7(9) . . ?
C9 C8 C12 117.1(9) . . ?
C12 O8 Cu2 127.1(6) . 1_655 ?
N5 C9 C8 125.0(8) . . ?
C17 O9 Cu2 114.7(8) . . ?
C16 O10 Cu2 121.8(6) . 3_657 ?
N5 C11 C6 124.2(9) . . ?
O8 C12 O7 126.1(9) . . ?
O8 C12 C8 119.1(10) . . ?
O7 C12 C8 114.8(10) . . ?
C22 O12 Cu3 81.4(10) . . ?
N3 C13 C14 125.9(9) . . ?
C22 O13 Cu3 84.7(10) . . ?
C13 C14 C15 118.2(8) . . ?
C13 C14 C16 122.1(8) . . ?
C15 C14 C16 119.7(9) . . ?
C14 C15 C14 117.5(12) 4 . ?
O2 C16 O10 127.7(9) . . ?
O2 C16 C14 117.0(9) . . ?
O10 C16 C14 115.3(10) . . ?
O9 C17 N6 126.1(13) . . ?
N2 C21 O1 123.8(13) . . ?
O12 C22 O13 131.4(15) . . ?
O12 C22 C25 119.9(16) . . ?
O13 C22 C25 108.8(16) . . ?
O12 C22 Cu3 67.4(9) . . ?
O13 C22 Cu3 63.9(8) . . ?
C25 C22 Cu3 172.7(14) . . ?
C27 C25 C26 122.2(13) . . ?
C27 C25 C22 124.5(13) . . ?
C26 C25 C22 113.2(14) . . ?
C25 C26 C25 113.5(18) . 4_565 ?
C25 C27 N4 123.3(12) . 3_756 ?
C7 C6 C11 117.9(8) . . ?
C7 C6 C5 123.3(9) . . ?
C11 C6 C5 118.7(9) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        43.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.097
