# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# 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_l

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H29 Cu N5 O11'
_chemical_formula_weight         627.06

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.6530(5)
_cell_length_b                   13.5330(5)
_cell_length_c                   13.6150(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.918(2)
_cell_angle_gamma                90.00
_cell_volume                     2799.42(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11971
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9589
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_process_details   'Sheldrick, G. M., SADABS 1997'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Nonius Kappa with APEX2 CCD diffractometer'
_diffrn_measurement_method       CCD
_diffrn_reflns_number            20078
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_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         1.34
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5507
_reflns_number_gt                4109
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack(Otwinowski&Minor 1997)'
_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)+(0.1920P)²+17.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5507
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0928
_refine_ls_wR_factor_ref         0.3027
_refine_ls_wR_factor_gt          0.2650
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.003
_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 0.57263(5) 0.05758(5) 0.52446(6) 0.0152(3) Uani 1 1 d . . .
O1 O 0.5111(3) 0.1452(4) 0.4164(4) 0.0255(11) Uani 1 1 d . . .
O2 O 0.3909(3) 0.0488(4) 0.3767(4) 0.0288(12) Uani 1 1 d . . .
O3 O 0.3981(3) 0.4697(4) 0.0779(4) 0.0288(12) Uani 1 1 d . . .
O4 O 0.5173(3) 0.3726(4) 0.1185(4) 0.0256(11) Uani 1 1 d . . .
N1 N -0.2946(3) 0.3856(4) 0.0630(4) 0.0227(13) Uani 1 1 d . . .
N2 N 0.1611(4) 0.2928(5) 0.1878(5) 0.0288(14) Uani 1 1 d . . .
C1 C 0.3879(4) 0.1999(5) 0.2932(5) 0.0213(14) Uani 1 1 d . . .
C2 C 0.4359(4) 0.2632(5) 0.2459(5) 0.0227(15) Uani 1 1 d . . .
H2A H 0.4983 0.2581 0.2603 0.027 Uiso 1 1 calc R . .
C3 C 0.3926(4) 0.3330(5) 0.1784(5) 0.0226(15) Uani 1 1 d . . .
C4 C 0.3018(5) 0.3411(5) 0.1592(6) 0.0257(16) Uani 1 1 d . . .
H4A H 0.2716 0.3888 0.1122 0.031 Uiso 1 1 calc R . .
C5 C 0.2556(4) 0.2801(5) 0.2083(6) 0.0268(16) Uani 1 1 d . . .
C6 C 0.2963(5) 0.2075(6) 0.2746(6) 0.0271(16) Uani 1 1 d . . .
H6A H 0.2633 0.1645 0.3065 0.033 Uiso 1 1 calc R . .
C7 C 0.1294(6) 0.3852(7) 0.1840(8) 0.048(2) Uani 1 1 d . . .
H7A H 0.1687 0.4397 0.1967 0.058 Uiso 1 1 calc R . .
C8 C 0.0417(5) 0.4005(7) 0.1620(8) 0.049(2) Uani 1 1 d . . .
H8A H 0.0206 0.4664 0.1609 0.058 Uiso 1 1 calc R . .
C9 C -0.0177(5) 0.3251(6) 0.1413(6) 0.0303(17) Uani 1 1 d . . .
C10 C 0.0176(5) 0.2299(6) 0.1469(7) 0.0358(19) Uani 1 1 d . . .
H10A H -0.0208 0.1745 0.1358 0.043 Uiso 1 1 calc R . .
C11 C 0.1060(5) 0.2153(6) 0.1680(7) 0.039(2) Uani 1 1 d . . .
H11A H 0.1289 0.1502 0.1687 0.046 Uiso 1 1 calc R . .
C12 C -0.1138(5) 0.3436(6) 0.1139(6) 0.0278(16) Uani 1 1 d . . .
C13 C -0.1442(6) 0.4397(6) 0.0906(7) 0.038(2) Uani 1 1 d . . .
H13A H -0.1040 0.4924 0.0910 0.046 Uiso 1 1 calc R . .
C14 C -0.2327(5) 0.4565(6) 0.0672(7) 0.0353(19) Uani 1 1 d . . .
H14A H -0.2523 0.5225 0.0529 0.042 Uiso 1 1 calc R . .
C15 C -0.2636(5) 0.2949(6) 0.0828(6) 0.0305(17) Uani 1 1 d . . .
H15A H -0.3048 0.2428 0.0794 0.037 Uiso 1 1 calc R . .
C16 C -0.1751(5) 0.2711(6) 0.1081(7) 0.0371(19) Uani 1 1 d . . .
H16A H -0.1572 0.2043 0.1215 0.044 Uiso 1 1 calc R . .
C17 C 0.4339(4) 0.1262(5) 0.3687(5) 0.0208(14) Uani 1 1 d . . .
C18 C 0.4401(4) 0.3970(5) 0.1207(5) 0.0228(15) Uani 1 1 d . . .
O1S O -0.4128(9) 0.1090(9) 0.1193(10) 0.123(4) Uani 1 1 d . . .
O1A O 0.1417(11) -0.0322(8) -0.0934(11) 0.133(5) Uani 1 1 d . . .
O2S O -0.0178(9) 0.1505(8) 0.3801(9) 0.104(3) Uani 1 1 d . . .
O2A O 0.1546(12) 0.0592(12) 0.0340(11) 0.157(6) Uani 1 1 d . . .
O3A O 0.1888(10) 0.1160(8) -0.0943(10) 0.123(4) Uani 1 1 d . . .
N1S N -0.5586(8) 0.0686(8) 0.0820(8) 0.073(3) Uani 1 1 d . . .
N1A N 0.1613(10) 0.0473(9) -0.0505(10) 0.090(4) Uani 1 1 d . . .
N2S N -0.1120(8) 0.2821(10) 0.3725(8) 0.081(3) Uani 1 1 d . . .
C1S C -0.6189(15) -0.0029(14) 0.1053(14) 0.122(7) Uani 1 1 d . . .
H1SA H -0.6777 0.0081 0.0615 0.184 Uiso 1 1 calc R . .
H1SB H -0.6212 0.0042 0.1763 0.184 Uiso 1 1 calc R . .
H1SC H -0.5989 -0.0696 0.0940 0.184 Uiso 1 1 calc R . .
C2S C -0.5962(16) 0.1307(12) 0.0026(12) 0.134(8) Uani 1 1 d . . .
H2SA H -0.5518 0.1772 -0.0093 0.201 Uiso 1 1 calc R . .
H2SB H -0.6447 0.1675 0.0196 0.201 Uiso 1 1 calc R . .
H2SC H -0.6189 0.0915 -0.0586 0.201 Uiso 1 1 calc R . .
C3S C -0.4738(13) 0.0613(14) 0.1376(17) 0.112(7) Uani 1 1 d . . .
H3SA H -0.4614 0.0170 0.1934 0.135 Uiso 1 1 calc R . .
C4S C -0.0417(12) 0.3576(12) 0.3949(13) 0.106(5) Uani 1 1 d . . .
H4SA H 0.0157 0.3255 0.4037 0.159 Uiso 1 1 calc R . .
H4SB H -0.0440 0.3927 0.4571 0.159 Uiso 1 1 calc R . .
H4SC H -0.0503 0.4047 0.3387 0.159 Uiso 1 1 calc R . .
C5S C -0.2037(11) 0.3168(17) 0.3562(11) 0.120(7) Uani 1 1 d . . .
H5SA H -0.2437 0.2601 0.3429 0.181 Uiso 1 1 calc R . .
H5SB H -0.2173 0.3618 0.2980 0.181 Uiso 1 1 calc R . .
H5SC H -0.2110 0.3517 0.4167 0.181 Uiso 1 1 calc R . .
C6S C -0.0955(13) 0.1887(14) 0.3660(11) 0.091(4) Uani 1 1 d . . .
H6SA H -0.1443 0.1449 0.3497 0.109 Uiso 1 1 calc R . .
O1W O -0.1595(6) 0.6859(6) 0.0606(7) 0.079(3) Uani 1 1 d . . .
H1WA H -0.1045 0.6749 0.0787 0.095 Uiso 1 1 d R . .
H1WB H -0.1687 0.7466 0.0705 0.095 Uiso 1 1 d R . .
O2W O -0.2553(12) 0.0664(10) 0.240(2) 0.240(13) Uani 1 1 d . . .
H2WB H -0.2231 0.0565 0.1988 0.288 Uiso 1 1 d R . .
H2WA H -0.3061 0.0800 0.2035 0.288 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O4 1.953(5) 4_566 ?
Cu1 O1 1.953(5) . ?
Cu1 O2 1.959(5) 3_656 ?
Cu1 O3 1.968(5) 2_645 ?
Cu1 N1 2.159(5) 4_666 ?
Cu1 Cu1 2.7044(14) 3_656 ?
O1 C17 1.254(8) . ?
O2 C17 1.264(8) . ?
O2 Cu1 1.959(5) 3_656 ?
O3 C18 1.248(8) . ?
O3 Cu1 1.968(5) 2_655 ?
O4 C18 1.260(8) . ?
O4 Cu1 1.953(5) 4_565 ?
N1 C15 1.323(9) . ?
N1 C14 1.355(10) . ?
N1 Cu1 2.159(5) 4_465 ?
N2 C7 1.342(11) . ?
N2 C11 1.343(11) . ?
N2 C5 1.449(9) . ?
C1 C2 1.395(9) . ?
C1 C6 1.398(9) . ?
C1 C17 1.488(9) . ?
C2 C3 1.378(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(10) . ?
C3 C18 1.483(9) . ?
C4 C5 1.372(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.348(12) . ?
C7 H7A 0.9500 . ?
C8 C9 1.364(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.397(11) . ?
C9 C12 1.481(9) . ?
C10 C11 1.359(11) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C16 1.363(11) . ?
C12 C13 1.394(11) . ?
C13 C14 1.364(11) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(10) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
O1S C3S 1.227(19) . ?
O1A N1A 1.228(15) . ?
O2S C6S 1.292(19) . ?
O2A N1A 1.191(16) . ?
O3A N1A 1.237(15) . ?
N1S C3S 1.36(2) . ?
N1S C2S 1.384(18) . ?
N1S C1S 1.44(2) . ?
N2S C6S 1.30(2) . ?
N2S C5S 1.475(19) . ?
N2S C4S 1.478(19) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9500 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9500 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WB 0.8500 . ?
O2W H2WA 0.8500 . ?

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 Cu1 O1 89.1(2) 4_566 . ?
O4 Cu1 O2 90.4(2) 4_566 3_656 ?
O1 Cu1 O2 166.6(2) . 3_656 ?
O4 Cu1 O3 166.4(2) 4_566 2_645 ?
O1 Cu1 O3 89.4(2) . 2_645 ?
O2 Cu1 O3 87.9(2) 3_656 2_645 ?
O4 Cu1 N1 102.7(2) 4_566 4_666 ?
O1 Cu1 N1 103.8(2) . 4_666 ?
O2 Cu1 N1 89.4(2) 3_656 4_666 ?
O3 Cu1 N1 90.7(2) 2_645 4_666 ?
O4 Cu1 Cu1 87.79(14) 4_566 3_656 ?
O1 Cu1 Cu1 86.06(14) . 3_656 ?
O2 Cu1 Cu1 80.49(15) 3_656 3_656 ?
O3 Cu1 Cu1 78.61(15) 2_645 3_656 ?
N1 Cu1 Cu1 165.54(17) 4_666 3_656 ?
C17 O1 Cu1 120.3(4) . . ?
C17 O2 Cu1 126.5(4) . 3_656 ?
C18 O3 Cu1 128.4(5) . 2_655 ?
C18 O4 Cu1 117.9(4) . 4_565 ?
C15 N1 C14 115.1(6) . . ?
C15 N1 Cu1 131.6(5) . 4_465 ?
C14 N1 Cu1 113.2(5) . 4_465 ?
C7 N2 C11 120.5(7) . . ?
C7 N2 C5 118.0(7) . . ?
C11 N2 C5 121.5(6) . . ?
C2 C1 C6 121.0(6) . . ?
C2 C1 C17 120.3(6) . . ?
C6 C1 C17 118.6(6) . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 C18 121.7(6) . . ?
C4 C3 C18 118.4(6) . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 122.2(6) . . ?
C4 C5 N2 117.9(6) . . ?
C6 C5 N2 119.9(6) . . ?
C5 C6 C1 117.5(7) . . ?
C5 C6 H6A 121.2 . . ?
C1 C6 H6A 121.2 . . ?
C8 C7 N2 119.9(8) . . ?
C8 C7 H7A 120.0 . . ?
N2 C7 H7A 120.0 . . ?
C7 C8 C9 122.5(9) . . ?
C7 C8 H8A 118.7 . . ?
C9 C8 H8A 118.7 . . ?
C8 C9 C10 116.0(7) . . ?
C8 C9 C12 121.7(7) . . ?
C10 C9 C12 122.3(7) . . ?
C11 C10 C9 121.0(8) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
N2 C11 C10 120.0(8) . . ?
N2 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C16 C12 C13 117.5(7) . . ?
C16 C12 C9 123.5(7) . . ?
C13 C12 C9 119.1(7) . . ?
C14 C13 C12 118.7(8) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C13 C14 N1 124.6(7) . . ?
C13 C14 H14A 117.7 . . ?
N1 C14 H14A 117.7 . . ?
N1 C15 C16 124.3(7) . . ?
N1 C15 H15A 117.8 . . ?
C16 C15 H15A 117.8 . . ?
C12 C16 C15 119.7(8) . . ?
C12 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
O1 C17 O2 126.3(6) . . ?
O1 C17 C1 117.8(6) . . ?
O2 C17 C1 115.9(6) . . ?
O3 C18 O4 126.6(6) . . ?
O3 C18 C3 115.7(6) . . ?
O4 C18 C3 117.7(6) . . ?
C3S N1S C2S 130.7(17) . . ?
C3S N1S C1S 115.5(16) . . ?
C2S N1S C1S 113.7(16) . . ?
O2A N1A O3A 119.0(15) . . ?
O2A N1A O1A 120.6(15) . . ?
O3A N1A O1A 120.4(13) . . ?
C6S N2S C5S 120.1(16) . . ?
C6S N2S C4S 122.5(15) . . ?
C5S N2S C4S 117.4(15) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S N1S 123(2) . . ?
O1S C3S H3SA 118.3 . . ?
N1S C3S H3SA 118.3 . . ?
N2S C4S H4SA 109.5 . . ?
N2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
N2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N2S C5S H5SA 109.5 . . ?
N2S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
N2S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N2S C6S O2S 125.1(17) . . ?
N2S C6S H6SA 117.5 . . ?
O2S C6S H6SA 117.5 . . ?
H1WA O1W H1WB 108.8 . . ?
H2WB O2W H2WA 105.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cu1 O1 C17 -84.9(5) 4_566 . . . ?
O2 Cu1 O1 C17 3.1(13) 3_656 . . . ?
O3 Cu1 O1 C17 81.6(5) 2_645 . . . ?
N1 Cu1 O1 C17 172.2(5) 4_666 . . . ?
Cu1 Cu1 O1 C17 3.0(5) 3_656 . . . ?
C6 C1 C2 C3 -1.3(11) . . . . ?
C17 C1 C2 C3 -178.1(6) . . . . ?
C1 C2 C3 C4 1.1(11) . . . . ?
C1 C2 C3 C18 -175.5(7) . . . . ?
C2 C3 C4 C5 0.6(11) . . . . ?
C18 C3 C4 C5 177.3(7) . . . . ?
C3 C4 C5 C6 -2.2(12) . . . . ?
C3 C4 C5 N2 178.5(7) . . . . ?
C7 N2 C5 C4 -43.5(11) . . . . ?
C11 N2 C5 C4 133.2(8) . . . . ?
C7 N2 C5 C6 137.2(9) . . . . ?
C11 N2 C5 C6 -46.2(11) . . . . ?
C4 C5 C6 C1 2.0(12) . . . . ?
N2 C5 C6 C1 -178.7(7) . . . . ?
C2 C1 C6 C5 -0.2(11) . . . . ?
C17 C1 C6 C5 176.6(7) . . . . ?
C11 N2 C7 C8 1.3(15) . . . . ?
C5 N2 C7 C8 177.9(9) . . . . ?
N2 C7 C8 C9 -1.2(17) . . . . ?
C7 C8 C9 C10 1.7(15) . . . . ?
C7 C8 C9 C12 -177.8(9) . . . . ?
C8 C9 C10 C11 -2.4(13) . . . . ?
C12 C9 C10 C11 177.1(8) . . . . ?
C7 N2 C11 C10 -2.0(13) . . . . ?
C5 N2 C11 C10 -178.5(8) . . . . ?
C9 C10 C11 N2 2.6(14) . . . . ?
C8 C9 C12 C16 -169.4(9) . . . . ?
C10 C9 C12 C16 11.1(13) . . . . ?
C8 C9 C12 C13 11.9(13) . . . . ?
C10 C9 C12 C13 -167.6(8) . . . . ?
C16 C12 C13 C14 2.4(13) . . . . ?
C9 C12 C13 C14 -178.8(8) . . . . ?
C12 C13 C14 N1 -1.3(14) . . . . ?
C15 N1 C14 C13 -0.5(12) . . . . ?
Cu1 N1 C14 C13 179.5(7) 4_465 . . . ?
C14 N1 C15 C16 1.2(12) . . . . ?
Cu1 N1 C15 C16 -178.9(6) 4_465 . . . ?
C13 C12 C16 C15 -1.8(12) . . . . ?
C9 C12 C16 C15 179.4(8) . . . . ?
N1 C15 C16 C12 0.0(13) . . . . ?
Cu1 O1 C17 O2 -6.5(10) . . . . ?
Cu1 O1 C17 C1 175.0(5) . . . . ?
Cu1 O2 C17 O1 6.9(11) 3_656 . . . ?
Cu1 O2 C17 C1 -174.6(4) 3_656 . . . ?
C2 C1 C17 O1 26.7(10) . . . . ?
C6 C1 C17 O1 -150.2(7) . . . . ?
C2 C1 C17 O2 -152.0(7) . . . . ?
C6 C1 C17 O2 31.1(10) . . . . ?
Cu1 O3 C18 O4 11.3(11) 2_655 . . . ?
Cu1 O3 C18 C3 -167.8(5) 2_655 . . . ?
Cu1 O4 C18 O3 -9.4(10) 4_565 . . . ?
Cu1 O4 C18 C3 169.6(5) 4_565 . . . ?
C2 C3 C18 O3 -166.2(7) . . . . ?
C4 C3 C18 O3 17.1(10) . . . . ?
C2 C3 C18 O4 14.6(11) . . . . ?
C4 C3 C18 O4 -162.0(7) . . . . ?
C2S N1S C3S O1S -5(3) . . . . ?
C1S N1S C3S O1S 171.4(15) . . . . ?
C5S N2S C6S O2S -179.1(13) . . . . ?
C4S N2S C6S O2S 2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.172
_database_code_depnum_ccdc_archive 'CCDC 953575'
