# 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_fll698

_audit_creation_date             2014-04-07T10:19:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C26 H20 Cu2 N4 O10, C3 H13 N O4'
_chemical_formula_sum            'C29 H33 Cu2 N5 O14'
_chemical_formula_weight         802.68

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
_space_group_IT_number           7
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   11.4682(2)
_cell_length_b                   8.89770(10)
_cell_length_c                   15.6872(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.0740(10)
_cell_angle_gamma                90
_cell_volume                     1596.69(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6549
_cell_measurement_theta_min      2.8216
_cell_measurement_theta_max      74.0045
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.0966
_exptl_crystal_size_mid          0.0642
_exptl_crystal_size_min          0.0354
_exptl_crystal_density_diffrn    1.67
_exptl_crystal_density_meas      1.68(5)
_exptl_crystal_density_method    Flotation
_exptl_crystal_F_000             824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 8 0.0246
-4 3 7 0.0259
-5 -3 6 0.0364
5 0 -8 0.0361
4 4 -5 0.0278
3 -4 -6 0.0453
1 0 10 0.0151
6 -1 4 0.0203
-1 4 -7 0.0323
-6 3 4 0.0282
-6 1 -5 0.0219
-1 -6 -1 0.0525
6 -1 5 0.0135
-6 -2 5 0.0308
-4 -4 -4 0.0509

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.926

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_ub_11      -0.0934615
_diffrn_orient_matrix_ub_12      0.0683838
_diffrn_orient_matrix_ub_13      -0.0640032
_diffrn_orient_matrix_ub_21      -0.0427383
_diffrn_orient_matrix_ub_22      -0.1590157
_diffrn_orient_matrix_ub_23      -0.0254464
_diffrn_orient_matrix_ub_31      -0.087014
_diffrn_orient_matrix_ub_32      0.0046044
_diffrn_orient_matrix_ub_33      0.0703563
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_number            11540
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.62
_diffrn_reflns_theta_max         74.17
_diffrn_reflns_theta_full        74.17
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             4648
_reflns_number_gt                4419
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0466P)²+0.5560P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4648
_refine_ls_number_parameters     519
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.27(3)
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.066

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.018 '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'

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
C1 C 0.2496(3) 0.0698(4) 0.4919(3) 0.0112(8) Uani 1 1 d . . .
C2 C 0.1434(3) 0.1389(4) 0.5295(2) 0.0123(7) Uani 1 1 d . . .
C3 C 0.1553(3) 0.2811(4) 0.5679(2) 0.0110(7) Uani 1 1 d . . .
C4 C 0.0342(4) 0.0687(4) 0.5264(3) 0.0136(8) Uani 1 1 d . . .
H4 H 0.0228 -0.0262 0.4992 0.016 Uiso 1 1 calc R . .
C5 C -0.0576(3) 0.1396(4) 0.5635(3) 0.0149(7) Uani 1 1 d . . .
C6 C -0.0373(3) 0.2795(4) 0.6000(2) 0.0118(7) Uani 1 1 d . . .
C7 C -0.1310(3) 0.3667(4) 0.6435(2) 0.0130(7) Uani 1 1 d . . .
C8 C 0.6948(3) -0.1194(4) 0.5131(2) 0.0149(7) Uani 1 1 d . . .
C9 C 0.6006(3) -0.2112(4) 0.5497(2) 0.0132(7) Uani 1 1 d . . .
C10 C 0.6173(3) -0.3471(4) 0.5914(3) 0.0166(8) Uani 1 1 d . . .
H10 H 0.6928 -0.3912 0.5978 0.02 Uiso 1 1 calc R . .
C11 C 0.5220(4) -0.4185(4) 0.6241(3) 0.0140(8) Uani 1 1 d . . .
C12 C 0.4015(3) -0.2203(4) 0.5670(2) 0.0130(7) Uani 1 1 d . . .
H12 H 0.3257 -0.1779 0.5569 0.016 Uiso 1 1 calc R . .
C13 C 0.4121(3) -0.3554(4) 0.6107(2) 0.0111(7) Uani 1 1 d . . .
C14 C 0.3030(4) -0.4240(4) 0.6430(3) 0.0128(8) Uani 1 1 d . . .
C15 C -0.0633(3) -0.1919(4) 0.7309(2) 0.0163(8) Uani 1 1 d . . .
C16 C 0.1260(3) -0.1327(4) 0.7050(3) 0.0164(8) Uani 1 1 d . . .
C17 C 0.1198(4) 0.0032(5) 0.7450(3) 0.0176(8) Uani 1 1 d . . .
C18 C -0.0768(4) -0.0558(4) 0.7707(3) 0.0179(8) Uani 1 1 d . . .
C19 C 0.6360(3) 0.3223(4) 0.4331(3) 0.0183(8) Uani 1 1 d . . .
C20 C 0.4385(4) 0.3615(5) 0.4234(3) 0.0198(8) Uani 1 1 d . . .
C21 C 0.4510(4) 0.5012(5) 0.3863(3) 0.0177(8) Uani 1 1 d . . .
C22 C 0.6557(4) 0.4607(5) 0.3950(3) 0.0213(8) Uani 1 1 d . . .
H22 H 0.733 0.4909 0.3849 0.026 Uiso 1 1 calc R . .
C23 C 0.5613(4) 0.5546(4) 0.3716(2) 0.0136(8) Uani 1 1 d . . .
C24 C 0.5805(3) 0.7007(5) 0.3321(2) 0.0162(8) Uani 1 1 d . . .
C25 C 0.4990(4) 0.8073(4) 0.3201(2) 0.0146(7) Uani 1 1 d . . .
C26 C 0.5158(4) 0.9543(4) 0.2791(2) 0.0138(8) Uani 1 1 d . . .
C27 C 0.1024(4) 0.1856(4) 0.3005(3) 0.0256(8) Uani 1 1 d . . .
C28 C -0.1026(4) 0.1401(5) 0.3166(3) 0.0303(8) Uani 1 1 d . . .
H28A H -0.1668 0.1896 0.3436 0.045 Uiso 1 1 calc R . .
H28B H -0.0897 0.0399 0.3414 0.045 Uiso 1 1 calc R . .
H28C H -0.1227 0.1308 0.255 0.045 Uiso 1 1 calc R . .
C29 C -0.0113(3) 0.3687(4) 0.3762(3) 0.0236(8) Uani 1 1 d . . .
H29A H -0.092 0.3768 0.3926 0.035 Uiso 1 1 calc R . .
H29B H 0.0059 0.4533 0.3391 0.035 Uiso 1 1 calc R . .
H29C H 0.0425 0.3707 0.4276 0.035 Uiso 1 1 calc R . .
Cu1 Cu 0.50463(3) 0.06940(5) 0.50160(3) 0.01069(12) Uani 1 1 d . . .
Cu2 Cu 0.05439(3) -0.43390(5) 0.63802(3) 0.01028(12) Uani 1 1 d . . .
N1 N 0.4921(3) -0.1470(4) 0.5385(2) 0.0116(6) Uani 1 1 d . . .
N2 N 0.5290(3) 0.2721(4) 0.4462(2) 0.0123(6) Uani 1 1 d . . .
N3 N 0.0368(3) -0.2329(4) 0.6974(2) 0.0136(6) Uani 1 1 d . . .
N4 N 0.0659(3) 0.3491(4) 0.6008(2) 0.0119(6) Uani 1 1 d . . .
N5 N 0.0030(3) 0.2287(4) 0.33076(19) 0.0215(7) Uani 1 1 d . . .
O1 O 0.7957(2) -0.1686(3) 0.5159(2) 0.0245(7) Uani 1 1 d . . .
O2 O 0.6630(2) 0.0077(3) 0.48058(19) 0.0161(6) Uani 1 1 d . . .
O1W O 0.0738(2) -0.2387(3) 0.38259(17) 0.0237(5) Uani 1 1 d D . .
O3 O 0.3121(3) -0.5110(3) 0.70508(18) 0.0182(6) Uani 1 1 d . . .
O2W O 0.4014(3) 0.2094(3) 0.74815(18) 0.0275(6) Uani 1 1 d D . .
O4 O 0.2084(2) -0.3808(3) 0.60352(17) 0.0129(5) Uani 1 1 d . . .
O3W O 0.1884(3) -0.4317(3) 0.2929(2) 0.0296(6) Uani 1 1 d D . .
O5 O 0.5683(2) 0.1275(3) 0.63720(19) 0.0196(6) Uani 1 1 d D . .
O6 O -0.0332(2) -0.3760(3) 0.51184(17) 0.0177(6) Uani 1 1 d . . .
H7W H 0.0159 -0.3392 0.4805 0.027 Uiso 1 1 calc R . .
O7 O 0.3453(2) 0.1227(3) 0.52498(17) 0.0139(5) Uani 1 1 d . . .
O8 O 0.2377(3) -0.0298(3) 0.43765(18) 0.0172(5) Uani 1 1 d . . .
O9 O -0.0989(2) 0.4965(3) 0.67130(17) 0.0139(5) Uani 1 1 d . . .
O10 O -0.2280(2) 0.3109(3) 0.64862(19) 0.0206(6) Uani 1 1 d . . .
O11 O 0.1926(3) 0.2608(3) 0.3099(2) 0.0340(7) Uani 1 1 d . . .
H3 H 0.224(5) 0.331(6) 0.566(4) 0.041 Uiso 1 1 d . . .
H5 H -0.127(5) 0.101(6) 0.564(4) 0.041 Uiso 1 1 d . . .
H5W H 0.633(2) 0.167(6) 0.644(3) 0.041 Uiso 1 1 d D . .
H6W H 0.522(3) 0.165(6) 0.669(3) 0.041 Uiso 1 1 d D . .
H8W H -0.082(5) -0.314(7) 0.516(4) 0.041 Uiso 1 1 d . . .
H11 H 0.535(5) -0.502(6) 0.654(4) 0.041 Uiso 1 1 d . . .
H15 H -0.129(5) -0.262(6) 0.726(4) 0.041 Uiso 1 1 d . . .
H16 H 0.188(5) -0.147(6) 0.674(4) 0.041 Uiso 1 1 d . . .
H17 H 0.180(5) 0.064(7) 0.747(4) 0.041 Uiso 1 1 d . . .
H18 H -0.147(5) -0.038(6) 0.795(4) 0.041 Uiso 1 1 d . . .
H19 H 0.698(5) 0.262(6) 0.455(3) 0.041 Uiso 1 1 d . . .
H20 H 0.364(5) 0.321(6) 0.431(3) 0.041 Uiso 1 1 d . . .
H21 H 0.385(6) 0.548(6) 0.369(4) 0.041 Uiso 1 1 d . . .
H24 H 0.662(5) 0.723(6) 0.322(4) 0.041 Uiso 1 1 d . . .
H25 H 0.430(5) 0.796(6) 0.335(4) 0.041 Uiso 1 1 d . . .
H34 H 0.116(4) -0.166(4) 0.397(3) 0.041 Uiso 1 1 d D . .
H35 H 0.118(4) -0.300(4) 0.361(3) 0.041 Uiso 1 1 d D . .
H36 H 0.448(4) 0.220(5) 0.790(2) 0.041 Uiso 1 1 d D . .
H37 H 0.381(4) 0.294(3) 0.732(3) 0.041 Uiso 1 1 d D . .
H38 H 0.190(5) -0.5239(16) 0.301(3) 0.041 Uiso 1 1 d D . .
H39 H 0.223(4) -0.412(5) 0.250(2) 0.041 Uiso 1 1 d D . .
H27 H 0.102(5) 0.082(6) 0.282(4) 0.041 Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O8 1.230(5) . ?
C1 O7 1.271(5) . ?
C1 C2 1.520(5) . ?
C2 C4 1.397(6) . ?
C2 C3 1.404(5) . ?
C3 N4 1.326(5) . ?
C4 C5 1.390(6) . ?
C5 C6 1.383(5) . ?
C6 N4 1.335(5) . ?
C6 C7 1.525(5) . ?
C7 O10 1.227(5) . ?
C7 O9 1.279(5) . ?
C8 O1 1.235(5) . ?
C8 O2 1.283(5) . ?
C8 C9 1.499(5) . ?
C9 N1 1.369(5) . ?
C9 C10 1.382(5) . ?
C10 C11 1.393(6) . ?
C11 C13 1.383(6) . ?
C12 N1 1.332(5) . ?
C12 C13 1.384(5) . ?
C13 C14 1.511(5) . ?
C14 O3 1.243(5) . ?
C14 O4 1.269(5) . ?
C15 N3 1.346(5) . ?
C15 C18 1.376(5) . ?
C16 N3 1.355(5) . ?
C16 C17 1.367(6) . ?
C17 C26 1.393(6) 2_465 ?
C18 C26 1.394(6) 2_465 ?
C19 N2 1.335(5) . ?
C19 C22 1.395(5) . ?
C20 N2 1.336(5) . ?
C20 C21 1.384(6) . ?
C21 C23 1.386(6) . ?
C22 C23 1.395(6) . ?
C23 C24 1.464(5) . ?
C24 C25 1.335(4) . ?
C25 C26 1.476(5) . ?
C26 C17 1.393(6) 2_564 ?
C26 C18 1.394(6) 2_564 ?
C27 O11 1.232(5) . ?
C27 N5 1.323(5) . ?
C28 N5 1.449(5) . ?
C29 N5 1.450(5) . ?
Cu1 O7 1.947(3) . ?
Cu1 O2 1.948(3) . ?
Cu1 N1 2.018(3) . ?
Cu1 N2 2.030(3) . ?
Cu1 O5 2.259(3) . ?
Cu2 O4 1.942(3) . ?
Cu2 O9 1.970(3) 1_545 ?
Cu2 N4 2.024(3) 1_545 ?
Cu2 N3 2.034(3) . ?
Cu2 O6 2.216(3) . ?
N4 Cu2 2.024(3) 1_565 ?
O9 Cu2 1.970(3) 1_565 ?

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
O8 C1 O7 126.9(4) . . ?
O8 C1 C2 120.5(3) . . ?
O7 C1 C2 112.6(3) . . ?
C4 C2 C3 118.5(3) . . ?
C4 C2 C1 123.1(3) . . ?
C3 C2 C1 118.3(3) . . ?
N4 C3 C2 121.6(4) . . ?
C5 C4 C2 119.1(3) . . ?
C6 C5 C4 118.2(4) . . ?
N4 C6 C5 123.0(4) . . ?
N4 C6 C7 114.3(3) . . ?
C5 C6 C7 122.7(4) . . ?
O10 C7 O9 125.7(4) . . ?
O10 C7 C6 119.6(3) . . ?
O9 C7 C6 114.7(3) . . ?
O1 C8 O2 124.4(4) . . ?
O1 C8 C9 119.5(4) . . ?
O2 C8 C9 116.1(3) . . ?
N1 C9 C10 121.3(4) . . ?
N1 C9 C8 113.3(3) . . ?
C10 C9 C8 125.4(4) . . ?
C9 C10 C11 119.2(4) . . ?
C13 C11 C10 119.3(4) . . ?
N1 C12 C13 123.3(4) . . ?
C11 C13 C12 118.3(4) . . ?
C11 C13 C14 123.6(4) . . ?
C12 C13 C14 118.1(3) . . ?
O3 C14 O4 126.3(4) . . ?
O3 C14 C13 119.2(4) . . ?
O4 C14 C13 114.4(3) . . ?
N3 C15 C18 122.8(4) . . ?
N3 C16 C17 124.0(4) . . ?
C16 C17 C26 119.3(4) . 2_465 ?
C15 C18 C26 120.2(4) . 2_465 ?
N2 C19 C22 122.7(4) . . ?
N2 C20 C21 123.1(4) . . ?
C20 C21 C23 120.0(4) . . ?
C19 C22 C23 119.7(4) . . ?
C21 C23 C22 116.8(4) . . ?
C21 C23 C24 122.7(4) . . ?
C22 C23 C24 120.4(4) . . ?
C25 C24 C23 124.5(3) . . ?
C24 C25 C26 125.3(4) . . ?
C17 C26 C18 117.1(4) 2_564 2_564 ?
C17 C26 C25 123.4(4) 2_564 . ?
C18 C26 C25 119.5(4) 2_564 . ?
O11 C27 N5 122.5(4) . . ?
O7 Cu1 O2 177.53(12) . . ?
O7 Cu1 N1 95.26(12) . . ?
O2 Cu1 N1 82.29(13) . . ?
O7 Cu1 N2 91.38(12) . . ?
O2 Cu1 N2 91.10(12) . . ?
N1 Cu1 N2 170.03(14) . . ?
O7 Cu1 O5 90.66(11) . . ?
O2 Cu1 O5 88.91(12) . . ?
N1 Cu1 O5 88.46(12) . . ?
N2 Cu1 O5 98.92(12) . . ?
O4 Cu2 O9 175.74(12) . 1_545 ?
O4 Cu2 N4 94.16(12) . 1_545 ?
O9 Cu2 N4 81.63(13) 1_545 1_545 ?
O4 Cu2 N3 92.03(12) . . ?
O9 Cu2 N3 92.04(12) 1_545 . ?
N4 Cu2 N3 169.05(14) 1_545 . ?
O4 Cu2 O6 93.33(11) . . ?
O9 Cu2 O6 87.32(11) 1_545 . ?
N4 Cu2 O6 89.95(12) 1_545 . ?
N3 Cu2 O6 98.71(12) . . ?
C12 N1 C9 118.4(3) . . ?
C12 N1 Cu1 129.6(3) . . ?
C9 N1 Cu1 110.6(3) . . ?
C19 N2 C20 117.7(3) . . ?
C19 N2 Cu1 121.3(3) . . ?
C20 N2 Cu1 121.0(3) . . ?
C15 N3 C16 116.5(3) . . ?
C15 N3 Cu2 122.1(3) . . ?
C16 N3 Cu2 121.3(3) . . ?
C3 N4 C6 119.6(3) . . ?
C3 N4 Cu2 128.0(3) . 1_565 ?
C6 N4 Cu2 111.7(3) . 1_565 ?
C27 N5 C28 121.3(3) . . ?
C27 N5 C29 123.8(3) . . ?
C28 N5 C29 114.9(3) . . ?
C8 O2 Cu1 115.0(3) . . ?
C14 O4 Cu2 123.6(3) . . ?
C1 O7 Cu1 128.9(3) . . ?
C7 O9 Cu2 115.7(2) . 1_565 ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 997147'
#######################################################################
#
#                 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_fll797

_audit_creation_date             2014-04-10T11:26:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C13 H10 Cu N2 O5, O2 '
_chemical_formula_sum            'C13 H10 Cu N2 O7'
_chemical_formula_weight         369.77

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3256(3)
_cell_length_b                   8.9352(2)
_cell_length_c                   15.1672(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.037(3)
_cell_angle_gamma                90
_cell_volume                     1532.71(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4407
_cell_measurement_theta_min      2.9152
_cell_measurement_theta_max      73.7561
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.1162
_exptl_crystal_size_mid          0.0696
_exptl_crystal_size_min          0.0299
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      1.61(5)
_exptl_crystal_density_method    Flotation
_exptl_crystal_F_000             748
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 6 2 0.0313
-5 3 5 0.0318
4 -4 -5 0.0352
2 -5 -3 0.0361
-4 -4 4 0.0419
6 0 -6 0.0545
-5 1 -7 0.0199
-3 -3 -7 0.0236
4 1 7 0.01
5 -1 7 0.01
-6 3 -2 0.021
-6 -2 -4 0.0171
-3 3 -7 0.0315

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.38
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.946

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4023
_diffrn_orient_matrix_ub_11      -0.0249575
_diffrn_orient_matrix_ub_12      0.0352664
_diffrn_orient_matrix_ub_13      -0.0986537
_diffrn_orient_matrix_ub_21      -0.1311278
_diffrn_orient_matrix_ub_22      -0.0408416
_diffrn_orient_matrix_ub_23      0.0082853
_diffrn_orient_matrix_ub_31      -0.027237
_diffrn_orient_matrix_ub_32      0.1637626
_diffrn_orient_matrix_ub_33      0.0232743
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_number            11213
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.75
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_full        67.48
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             2757
_reflns_number_gt                2434
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0996P)²+1.9678P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2757
_refine_ls_number_parameters     232
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.107

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.02331(4) 0.68505(5) 0.81995(3) 0.0232(2) Uani 1 1 d . . .
C1 C 0.1231(3) 0.9711(4) 0.7485(2) 0.0266(7) Uani 1 1 d . . .
H1 H 0.1987 0.9248 0.7526 0.032 Uiso 1 1 calc R . .
C2 C 0.1121(3) 1.1110(3) 0.7088(2) 0.0268(7) Uani 1 1 d . . .
C3 C 0.0015(3) 1.1772(4) 0.7027(2) 0.0301(7) Uani 1 1 d . . .
H3 H -0.0099 1.2712 0.6743 0.036 Uiso 1 1 calc R . .
C4 C -0.0932(3) 1.1037(4) 0.7392(2) 0.0308(7) Uani 1 1 d . . .
H4 H -0.1693 1.1485 0.7376 0.037 Uiso 1 1 calc R . .
C5 C -0.0748(3) 0.9659(4) 0.7773(2) 0.0257(6) Uani 1 1 d . . .
C6 C -0.1684(3) 0.8753(4) 0.8203(2) 0.0277(7) Uani 1 1 d . . .
C7 C 0.2204(3) 1.1821(3) 0.6729(2) 0.0281(7) Uani 1 1 d . . .
C8 C -0.1043(3) 0.4319(4) 0.8955(2) 0.0335(7) Uani 1 1 d . . .
H8 H -0.1713 0.4929 0.8811 0.04 Uiso 1 1 calc R . .
C9 C -0.1216(4) 0.2927(4) 0.9337(3) 0.0376(8) Uani 1 1 d . . .
H9 H -0.1991 0.2608 0.9458 0.045 Uiso 1 1 calc R . .
C10 C -0.0243(4) 0.1996(4) 0.9543(2) 0.0347(8) Uani 1 1 d . . .
C11 C 0.0867(4) 0.2546(4) 0.9359(2) 0.0380(8) Uani 1 1 d . . .
H11 H 0.1552 0.1955 0.9485 0.046 Uiso 1 1 calc R . .
C12 C 0.0970(3) 0.3949(4) 0.8996(2) 0.0346(8) Uani 1 1 d . . .
H12 H 0.1738 0.4313 0.889 0.042 Uiso 1 1 calc R . .
C13 C -0.0419(4) 0.0513(4) 0.9935(2) 0.0385(8) Uani 1 1 d . . .
H13 H -0.119 0.0272 1.0109 0.046 Uiso 1 1 calc R . .
N1 N 0.0324(2) 0.8995(3) 0.78084(18) 0.0246(6) Uani 1 1 d . . .
N2 N 0.0028(3) 0.4832(3) 0.87824(18) 0.0291(6) Uani 1 1 d . . .
O1 O -0.13529(19) 0.7475(3) 0.85045(15) 0.0285(5) Uani 1 1 d . . .
O2 O -0.2690(2) 0.9257(3) 0.8245(2) 0.0420(6) Uani 1 1 d . . .
O3 O 0.3168(2) 1.1361(3) 0.71074(16) 0.0297(5) Uani 1 1 d . . .
O4 O 0.2109(2) 1.2733(3) 0.61200(17) 0.0385(6) Uani 1 1 d . . .
O1W O -0.0520(3) 0.6282(3) 0.68415(18) 0.0434(7) Uani 1 1 d D . .
H1B H -0.110(3) 0.574(4) 0.684(4) 0.065 Uiso 1 1 d D . .
H1A H 0.001(3) 0.590(5) 0.658(3) 0.065 Uiso 1 1 d D . .
O4W O 0.0988(10) 1.5304(8) 0.5600(4) 0.095(3) Uani 0.5 1 d P . .
O3W O -0.0841(9) 0.8733(11) 0.5538(6) 0.093(3) Uani 0.5 1 d P . .
O5W O -0.0245(10) 0.6538(12) 0.5061(7) 0.100(3) Uani 0.5 1 d P . .
O2W O 0.3396(5) 0.3205(10) 1.0200(4) 0.070(2) Uani 0.5 1 d P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.943(2) 2_546 ?
Cu1 O1 1.960(2) . ?
Cu1 N1 2.010(3) . ?
Cu1 N2 2.027(3) . ?
Cu1 O1W 2.245(3) . ?
C1 N1 1.326(4) . ?
C1 C2 1.391(5) . ?
C1 H1 0.95 . ?
C2 C3 1.384(5) . ?
C2 C7 1.508(5) . ?
C3 C4 1.396(5) . ?
C3 H3 0.95 . ?
C4 C5 1.371(5) . ?
C4 H4 0.95 . ?
C5 N1 1.350(4) . ?
C5 C6 1.509(5) . ?
C6 O2 1.230(4) . ?
C6 O1 1.279(4) . ?
C7 O4 1.232(4) . ?
C7 O3 1.275(4) . ?
C8 N2 1.335(5) . ?
C8 C9 1.390(5) . ?
C8 H8 0.95 . ?
C9 C10 1.403(6) . ?
C9 H9 0.95 . ?
C10 C11 1.390(6) . ?
C10 C13 1.471(5) . ?
C11 C12 1.377(5) . ?
C11 H11 0.95 . ?
C12 N2 1.353(5) . ?
C12 H12 0.95 . ?
C13 C13 1.326(8) 3_557 ?
C13 H13 0.95 . ?
O3 Cu1 1.943(2) 2_556 ?
O1W H1B 0.819(10) . ?
O1W H1A 0.816(10) . ?

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 O1 176.48(9) 2_546 . ?
O3 Cu1 N1 94.64(10) 2_546 . ?
O1 Cu1 N1 81.98(10) . . ?
O3 Cu1 N2 91.96(11) 2_546 . ?
O1 Cu1 N2 91.28(11) . . ?
N1 Cu1 N2 170.25(11) . . ?
O3 Cu1 O1W 92.45(11) 2_546 . ?
O1 Cu1 O1W 88.43(11) . . ?
N1 Cu1 O1W 88.17(11) . . ?
N2 Cu1 O1W 98.73(11) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C7 123.2(3) . . ?
C1 C2 C7 118.6(3) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 113.4(3) . . ?
C4 C5 C6 124.7(3) . . ?
O2 C6 O1 124.3(3) . . ?
O2 C6 C5 120.0(3) . . ?
O1 C6 C5 115.8(3) . . ?
O4 C7 O3 126.2(3) . . ?
O4 C7 C2 120.6(3) . . ?
O3 C7 C2 113.3(3) . . ?
N2 C8 C9 122.6(4) . . ?
N2 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 117.0(3) . . ?
C11 C10 C13 122.9(4) . . ?
C9 C10 C13 120.2(4) . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
N2 C12 C11 122.9(4) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C13 C13 C10 124.8(5) 3_557 . ?
C13 C13 H13 117.6 3_557 . ?
C10 C13 H13 117.6 . . ?
C1 N1 C5 119.1(3) . . ?
C1 N1 Cu1 128.5(2) . . ?
C5 N1 Cu1 111.7(2) . . ?
C8 N2 C12 117.8(3) . . ?
C8 N2 Cu1 121.2(2) . . ?
C12 N2 Cu1 121.0(2) . . ?
C6 O1 Cu1 115.1(2) . . ?
C7 O3 Cu1 127.3(2) . 2_556 ?
Cu1 O1W H1B 114(4) . . ?
Cu1 O1W H1A 107(4) . . ?
H1B O1W H1A 111(3) . . ?

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
N1 C1 C2 C3 -0.3(5) . . . . ?
N1 C1 C2 C7 -179.2(3) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C7 C2 C3 C4 -179.0(3) . . . . ?
C2 C3 C4 C5 -2.1(5) . . . . ?
C3 C4 C5 N1 0.3(5) . . . . ?
C3 C4 C5 C6 179.0(3) . . . . ?
N1 C5 C6 O2 177.2(3) . . . . ?
C4 C5 C6 O2 -1.6(5) . . . . ?
N1 C5 C6 O1 -2.7(4) . . . . ?
C4 C5 C6 O1 178.4(3) . . . . ?
C3 C2 C7 O4 -25.0(5) . . . . ?
C1 C2 C7 O4 153.8(3) . . . . ?
C3 C2 C7 O3 156.0(3) . . . . ?
C1 C2 C7 O3 -25.2(4) . . . . ?
N2 C8 C9 C10 -1.0(5) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C8 C9 C10 C13 -179.2(3) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C13 C10 C11 C12 -179.6(3) . . . . ?
C10 C11 C12 N2 -1.6(6) . . . . ?
C11 C10 C13 C13 -7.9(7) . . . 3_557 ?
C9 C10 C13 C13 172.2(5) . . . 3_557 ?
C2 C1 N1 C5 -1.6(5) . . . . ?
C2 C1 N1 Cu1 167.8(2) . . . . ?
C4 C5 N1 C1 1.6(5) . . . . ?
C6 C5 N1 C1 -177.2(3) . . . . ?
C4 C5 N1 Cu1 -169.5(3) . . . . ?
C6 C5 N1 Cu1 11.7(3) . . . . ?
O3 Cu1 N1 C1 -1.6(3) 2_546 . . . ?
O1 Cu1 N1 C1 177.4(3) . . . . ?
O1W Cu1 N1 C1 -93.9(3) . . . . ?
O3 Cu1 N1 C5 168.4(2) 2_546 . . . ?
O1 Cu1 N1 C5 -12.6(2) . . . . ?
O1W Cu1 N1 C5 76.1(2) . . . . ?
C9 C8 N2 C12 -0.3(5) . . . . ?
C9 C8 N2 Cu1 178.6(3) . . . . ?
C11 C12 N2 C8 1.6(5) . . . . ?
C11 C12 N2 Cu1 -177.3(3) . . . . ?
O3 Cu1 N2 C8 -163.4(3) 2_546 . . . ?
O1 Cu1 N2 C8 18.0(3) . . . . ?
O1W Cu1 N2 C8 -70.6(3) . . . . ?
O3 Cu1 N2 C12 15.5(3) 2_546 . . . ?
O1 Cu1 N2 C12 -163.1(3) . . . . ?
O1W Cu1 N2 C12 108.3(3) . . . . ?
O2 C6 O1 Cu1 171.9(3) . . . . ?
C5 C6 O1 Cu1 -8.1(3) . . . . ?
N1 Cu1 O1 C6 11.4(2) . . . . ?
N2 Cu1 O1 C6 -175.6(2) . . . . ?
O1W Cu1 O1 C6 -76.9(2) . . . . ?
O4 C7 O3 Cu1 -4.1(5) . . . 2_556 ?
C2 C7 O3 Cu1 174.9(2) . . . 2_556 ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 997148'
