# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  from this site to visualise CIF-encoded structures and 
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data_d055jj

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H17 Cu F6 N3 O5'
_chemical_formula_weight         544.90

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'
F F 0.0171 0.0103 '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   P2(1)/n

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                   13.9323(11)
_cell_length_b                   9.9261(8)
_cell_length_c                   17.7413(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.950(2)
_cell_angle_gamma                90.00
_cell_volume                     2259.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1958
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      23.34

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_T_max  0.9021
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  '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            12731
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3984
_reflns_number_gt                3278
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0741P)^2^+9.4515P] where P=(Fo^2^+2Fc^2^)/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         3984
_refine_ls_number_parameters     395
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1519
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.023
_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
C14 C 0.1155(4) 0.7046(5) -0.0052(3) 0.0387(8) Uani 1 1 d DU . .
F1 F 0.0560(6) 0.6897(10) 0.0386(4) 0.0387(8) Uani 0.539(13) 1 d PDU A 1
F2 F 0.0678(7) 0.7901(7) -0.0655(4) 0.0395(9) Uani 0.539(13) 1 d PDU A 1
F3 F 0.1139(6) 0.5825(7) -0.0402(5) 0.0396(9) Uani 0.539(13) 1 d PDU A 1
F1A F 0.0586(6) 0.6413(10) 0.0301(5) 0.0384(9) Uani 0.461(13) 1 d PDU A 2
F2A F 0.1241(6) 0.6187(10) -0.0607(5) 0.0393(9) Uani 0.461(13) 1 d PDU A 2
F3A F 0.0578(7) 0.8090(6) -0.0472(6) 0.0397(9) Uani 0.461(13) 1 d PDU A 2
C16 C 0.6970(7) 0.9280(7) 0.2671(4) 0.0583(10) Uani 0.527(6) 1 d PDU A 1
F4 F 0.7204(6) 1.0588(6) 0.2710(5) 0.0587(10) Uani 0.527(6) 1 d PDU A 1
F5 F 0.7397(6) 0.8816(8) 0.3437(4) 0.0586(10) Uani 0.527(6) 1 d PDU A 1
F6 F 0.7491(5) 0.8697(9) 0.2266(4) 0.0583(10) Uani 0.527(6) 1 d PDU A 1
C16A C 0.6920(7) 0.9428(7) 0.2672(4) 0.0583(10) Uani 0.473(6) 1 d PDU A 2
F4A F 0.6987(6) 1.0639(7) 0.3019(5) 0.0585(10) Uani 0.473(6) 1 d PDU A 2
F5A F 0.7596(6) 0.8639(8) 0.3242(5) 0.0585(10) Uani 0.473(6) 1 d PDU A 2
F6A F 0.7300(6) 0.9581(10) 0.2092(4) 0.0584(10) Uani 0.473(6) 1 d PDU A 2
C18 C 0.4899(12) 0.2621(11) 0.3002(8) 0.034(3) Uani 0.64(3) 1 d PDU A 1
H18A H 0.4431 0.2763 0.2430 0.051 Uiso 0.64(3) 1 calc PR A 1
H18B H 0.4488 0.2521 0.3338 0.051 Uiso 0.64(3) 1 calc PR A 1
H18C H 0.5312 0.1803 0.3046 0.051 Uiso 0.64(3) 1 calc PR A 1
C19 C 0.646(2) 0.3668(19) 0.4098(10) 0.032(3) Uani 0.64(3) 1 d PDU A 1
H19A H 0.6693 0.4570 0.4317 0.048 Uiso 0.64(3) 1 calc PR A 1
H19B H 0.7035 0.3171 0.4047 0.048 Uiso 0.64(3) 1 calc PR A 1
H19C H 0.6210 0.3184 0.4471 0.048 Uiso 0.64(3) 1 calc PR A 1
C18A C 0.524(2) 0.2508(17) 0.2877(13) 0.034(3) Uani 0.36(3) 1 d PDU A 2
H18D H 0.5247 0.2550 0.2327 0.051 Uiso 0.36(3) 1 calc PR A 2
H18E H 0.4532 0.2331 0.2837 0.051 Uiso 0.36(3) 1 calc PR A 2
H18F H 0.5705 0.1784 0.3188 0.051 Uiso 0.36(3) 1 calc PR A 2
C19A C 0.636(4) 0.376(3) 0.4141(17) 0.032(3) Uani 0.36(3) 1 d PDU A 2
H19D H 0.6876 0.4479 0.4223 0.048 Uiso 0.36(3) 1 calc PR A 2
H19E H 0.6720 0.2885 0.4254 0.048 Uiso 0.36(3) 1 calc PR A 2
H19F H 0.6005 0.3893 0.4513 0.048 Uiso 0.36(3) 1 calc PR A 2
Cu1 Cu 0.42392(4) 0.70372(6) 0.16741(3) 0.01017(19) Uani 1 1 d . . .
O1 O 0.2817(2) 0.6518(3) 0.09012(18) 0.0146(7) Uani 1 1 d . . .
O2 O 0.2442(3) 0.8704(4) 0.0615(2) 0.0247(8) Uani 1 1 d . . .
O3 O 0.5639(2) 0.7733(3) 0.23982(19) 0.0171(7) Uani 1 1 d . . .
O4 O 0.5180(3) 0.9817(4) 0.1900(2) 0.0250(8) Uani 1 1 d . . .
O5 O 0.4774(2) 0.4980(3) 0.21412(18) 0.0148(7) Uani 1 1 d . . .
N1 N 0.3695(3) 0.7355(4) 0.2550(2) 0.0126(8) Uani 1 1 d . . .
N2 N -0.0234(3) 0.7955(4) 0.5772(2) 0.0140(8) Uani 1 1 d . . .
N3 N 0.5602(3) 0.3785(4) 0.3293(2) 0.0230(10) Uani 1 1 d D . .
C1 C 0.3247(3) 0.6345(5) 0.2799(3) 0.0138(10) Uani 1 1 d . A .
H1 H 0.3260 0.5467 0.2590 0.017 Uiso 1 1 calc R . .
C2 C 0.2770(4) 0.6517(5) 0.3342(3) 0.0164(10) Uani 1 1 d . . .
H2 H 0.2469 0.5770 0.3504 0.020 Uiso 1 1 calc R A .
C3 C 0.2732(3) 0.7802(5) 0.3653(3) 0.0135(10) Uani 1 1 d . A .
C4 C 0.3248(3) 0.8823(5) 0.3429(3) 0.0158(10) Uani 1 1 d . . .
H4 H 0.3283 0.9701 0.3652 0.019 Uiso 1 1 calc R A .
C5 C 0.3709(4) 0.8562(5) 0.2883(3) 0.0160(10) Uani 1 1 d . A .
H5 H 0.4054 0.9279 0.2736 0.019 Uiso 1 1 calc R . .
C6 C 0.2160(4) 0.8103(5) 0.4168(3) 0.0162(10) Uani 1 1 d . . .
H6 H 0.2322 0.8916 0.4475 0.019 Uiso 1 1 calc R A .
C7 C 0.1429(4) 0.7317(5) 0.4236(3) 0.0159(10) Uani 1 1 d . A .
H7 H 0.1273 0.6503 0.3931 0.019 Uiso 1 1 calc R . .
C8 C -0.0506(4) 0.6984(5) 0.5209(3) 0.0195(11) Uani 1 1 d . . .
H8 H -0.1071 0.6410 0.5165 0.023 Uiso 1 1 calc R . .
C9 C 0.0005(4) 0.6776(5) 0.4683(3) 0.0208(11) Uani 1 1 d . A .
H9 H -0.0212 0.6077 0.4286 0.025 Uiso 1 1 calc R . .
C10 C 0.0840(3) 0.7607(5) 0.4748(3) 0.0139(10) Uani 1 1 d . . .
C11 C 0.1083(4) 0.8642(5) 0.5306(3) 0.0172(10) Uani 1 1 d . A .
H11 H 0.1623 0.9258 0.5346 0.021 Uiso 1 1 calc R . .
C12 C 0.0537(4) 0.8787(5) 0.5811(3) 0.0164(10) Uani 1 1 d . . .
H12 H 0.0719 0.9503 0.6197 0.020 Uiso 1 1 calc R A .
C13 C 0.2242(4) 0.7503(5) 0.0541(3) 0.0174(10) Uani 1 1 d . A .
C15 C 0.5801(4) 0.8961(5) 0.2289(3) 0.0183(11) Uani 1 1 d . A .
C17 C 0.5441(4) 0.4869(5) 0.2855(3) 0.0163(10) Uani 1 1 d . A .
H17 H 0.5858 0.5635 0.3093 0.020 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C14 0.0304(12) 0.0426(17) 0.0350(16) 0.0080(12) 0.0038(11) -0.0064(13)
F1 0.0295(13) 0.0430(18) 0.0364(16) 0.0083(14) 0.0050(12) -0.0072(15)
F2 0.0312(14) 0.0434(17) 0.0346(17) 0.0086(13) 0.0026(13) -0.0053(14)
F3 0.0318(14) 0.0423(18) 0.0351(17) 0.0073(13) 0.0027(12) -0.0072(14)
F1A 0.0296(13) 0.0422(18) 0.0360(16) 0.0084(14) 0.0046(12) -0.0074(15)
F2A 0.0316(14) 0.0428(18) 0.0348(17) 0.0069(14) 0.0034(13) -0.0068(14)
F3A 0.0311(14) 0.0432(17) 0.0350(17) 0.0087(14) 0.0023(13) -0.0054(14)
C16 0.0274(16) 0.073(2) 0.074(2) -0.0006(17) 0.0198(13) -0.0189(15)
F4 0.0277(16) 0.073(2) 0.075(2) -0.0005(18) 0.0195(14) -0.0195(15)
F5 0.0274(16) 0.074(2) 0.074(2) -0.0005(18) 0.0191(14) -0.0186(16)
F6 0.0272(16) 0.074(2) 0.075(2) -0.0007(18) 0.0203(14) -0.0186(15)
C16A 0.0274(16) 0.073(2) 0.074(2) -0.0006(17) 0.0198(13) -0.0189(15)
F4A 0.0276(16) 0.073(2) 0.075(2) -0.0010(18) 0.0196(14) -0.0193(16)
F5A 0.0272(16) 0.074(2) 0.074(2) -0.0006(18) 0.0194(14) -0.0184(15)
F6A 0.0274(16) 0.074(2) 0.075(2) -0.0003(18) 0.0203(14) -0.0191(16)
C18 0.045(6) 0.028(4) 0.025(4) 0.002(3) 0.009(4) -0.007(4)
C19 0.033(5) 0.033(4) 0.021(3) 0.000(3) 0.000(3) 0.007(3)
C18A 0.045(6) 0.028(4) 0.025(4) 0.002(3) 0.009(4) -0.007(4)
C19A 0.033(5) 0.033(4) 0.021(3) 0.000(3) 0.000(3) 0.007(3)
Cu1 0.0098(3) 0.0158(3) 0.0082(3) 0.0007(2) 0.0071(2) 0.0001(2)
O1 0.0119(15) 0.0200(18) 0.0118(16) 0.0002(13) 0.0044(13) -0.0003(14)
O2 0.0219(18) 0.024(2) 0.028(2) 0.0030(16) 0.0096(16) 0.0043(16)
O3 0.0140(16) 0.023(2) 0.0163(17) 0.0006(14) 0.0075(14) -0.0022(14)
O4 0.029(2) 0.027(2) 0.0203(19) 0.0022(16) 0.0114(16) -0.0061(17)
O5 0.0166(16) 0.0185(17) 0.0090(16) 0.0027(13) 0.0048(14) 0.0037(14)
N1 0.0110(18) 0.015(2) 0.014(2) 0.0016(16) 0.0068(15) 0.0007(16)
N2 0.0151(19) 0.018(2) 0.0113(19) 0.0002(16) 0.0082(16) 0.0003(17)
N3 0.025(2) 0.024(2) 0.012(2) 0.0017(18) -0.0010(18) 0.0031(19)
C1 0.016(2) 0.014(2) 0.017(2) -0.0008(19) 0.0115(19) -0.0002(19)
C2 0.014(2) 0.019(3) 0.020(3) 0.000(2) 0.011(2) -0.005(2)
C3 0.014(2) 0.021(3) 0.006(2) 0.0033(19) 0.0047(18) 0.006(2)
C4 0.015(2) 0.017(3) 0.016(2) -0.002(2) 0.0077(19) -0.001(2)
C5 0.018(2) 0.019(3) 0.014(2) 0.002(2) 0.010(2) -0.002(2)
C6 0.020(2) 0.020(3) 0.010(2) 0.0016(19) 0.0087(19) 0.003(2)
C7 0.020(2) 0.023(3) 0.008(2) -0.0019(19) 0.0097(19) 0.003(2)
C8 0.018(2) 0.029(3) 0.015(2) -0.002(2) 0.011(2) -0.004(2)
C9 0.024(3) 0.029(3) 0.013(2) -0.007(2) 0.011(2) -0.004(2)
C10 0.011(2) 0.023(3) 0.008(2) 0.0050(19) 0.0047(18) 0.0032(19)
C11 0.014(2) 0.020(3) 0.020(3) 0.000(2) 0.010(2) -0.004(2)
C12 0.019(2) 0.023(3) 0.011(2) -0.004(2) 0.0093(19) -0.002(2)
C13 0.017(2) 0.023(3) 0.015(2) 0.001(2) 0.010(2) 0.004(2)
C15 0.022(3) 0.028(3) 0.011(2) -0.003(2) 0.013(2) -0.006(2)
C17 0.016(2) 0.016(3) 0.016(3) -0.004(2) 0.006(2) 0.001(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C14 F2 1.323(6) . ?
C14 F2A 1.343(6) . ?
C14 F1A 1.343(6) . ?
C14 F3A 1.344(6) . ?
C14 F1 1.347(6) . ?
C14 F3 1.358(6) . ?
C14 C13 1.537(7) . ?
C16 F4 1.334(5) . ?
C16 F5 1.335(5) . ?
C16 F6 1.337(5) . ?
C16 C15 1.533(9) . ?
C16A F5A 1.335(5) . ?
C16A F6A 1.336(5) . ?
C16A F4A 1.337(5) . ?
C16A C15 1.510(10) . ?
C18 N3 1.472(9) . ?
C19 N3 1.464(10) . ?
C18A N3 1.454(13) . ?
C19A N3 1.464(13) . ?
Cu1 O1 1.988(3) . ?
Cu1 O3 1.994(3) . ?
Cu1 N1 2.003(4) . ?
Cu1 N2 2.004(4) 4_675 ?
Cu1 O5 2.220(3) . ?
O1 C13 1.269(6) . ?
O2 C13 1.220(6) . ?
O3 C15 1.269(6) . ?
O4 C15 1.217(6) . ?
O5 C17 1.250(5) . ?
N1 C5 1.331(6) . ?
N1 C1 1.344(6) . ?
N2 C8 1.333(6) . ?
N2 C12 1.335(6) . ?
N2 Cu1 2.004(4) 4_576 ?
N3 C17 1.294(6) . ?
C1 C2 1.378(6) . ?
C2 C3 1.398(7) . ?
C3 C4 1.387(7) . ?
C3 C6 1.459(6) . ?
C4 C5 1.381(6) . ?
C6 C7 1.326(7) . ?
C7 C10 1.469(6) . ?
C8 C9 1.392(7) . ?
C9 C10 1.394(7) . ?
C10 C11 1.374(7) . ?
C11 C12 1.390(6) . ?

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
F2 C14 F2A 88.6(5) . . ?
F2 C14 F1A 118.4(7) . . ?
F2A C14 F1A 106.4(4) . . ?
F2 C14 F3A 19.1(5) . . ?
F2A C14 F3A 106.8(5) . . ?
F1A C14 F3A 106.6(5) . . ?
F2 C14 F1 108.0(5) . . ?
F2A C14 F1 127.1(6) . . ?
F1A C14 F1 21.8(4) . . ?
F3A C14 F1 92.0(5) . . ?
F2 C14 F3 106.8(4) . . ?
F2A C14 F3 24.2(4) . . ?
F1A C14 F3 83.5(4) . . ?
F3A C14 F3 122.3(6) . . ?
F1 C14 F3 105.1(4) . . ?
F2 C14 C13 114.5(5) . . ?
F2A C14 C13 110.1(5) . . ?
F1A C14 C13 114.9(5) . . ?
F3A C14 C13 111.6(6) . . ?
F1 C14 C13 107.5(5) . . ?
F3 C14 C13 114.4(5) . . ?
F4 C16 F5 106.3(5) . . ?
F4 C16 F6 106.0(5) . . ?
F5 C16 F6 106.1(5) . . ?
F4 C16 C15 114.8(6) . . ?
F5 C16 C15 110.8(6) . . ?
F6 C16 C15 112.2(6) . . ?
F5A C16A F6A 106.0(5) . . ?
F5A C16A F4A 106.1(5) . . ?
F6A C16A F4A 106.0(5) . . ?
F5A C16A C15 117.4(7) . . ?
F6A C16A C15 109.7(6) . . ?
F4A C16A C15 111.0(6) . . ?
O1 Cu1 O3 174.47(13) . . ?
O1 Cu1 N1 89.95(14) . . ?
O3 Cu1 N1 90.95(14) . . ?
O1 Cu1 N2 91.54(14) . 4_675 ?
O3 Cu1 N2 86.71(14) . 4_675 ?
N1 Cu1 N2 170.67(16) . 4_675 ?
O1 Cu1 O5 96.77(12) . . ?
O3 Cu1 O5 88.66(13) . . ?
N1 Cu1 O5 91.66(13) . . ?
N2 Cu1 O5 97.31(14) 4_675 . ?
C13 O1 Cu1 114.3(3) . . ?
C15 O3 Cu1 115.0(3) . . ?
C17 O5 Cu1 117.9(3) . . ?
C5 N1 C1 117.0(4) . . ?
C5 N1 Cu1 122.7(3) . . ?
C1 N1 Cu1 120.1(3) . . ?
C8 N2 C12 118.3(4) . . ?
C8 N2 Cu1 121.0(3) . 4_576 ?
C12 N2 Cu1 119.6(3) . 4_576 ?
C17 N3 C18A 118.4(10) . . ?
C17 N3 C19 122.5(9) . . ?
C18A N3 C19 114.4(15) . . ?
C17 N3 C19A 121.2(14) . . ?
C18A N3 C19A 118.3(13) . . ?
C19 N3 C19A 8(4) . . ?
C17 N3 C18 120.4(6) . . ?
C18A N3 C18 24.1(9) . . ?
C19 N3 C18 117.1(8) . . ?
C19A N3 C18 117.5(18) . . ?
N1 C1 C2 123.3(4) . . ?
C1 C2 C3 119.5(4) . . ?
C4 C3 C2 116.8(4) . . ?
C4 C3 C6 120.0(4) . . ?
C2 C3 C6 123.2(4) . . ?
C5 C4 C3 119.9(4) . . ?
N1 C5 C4 123.3(4) . . ?
C7 C6 C3 124.3(5) . . ?
C6 C7 C10 125.1(4) . . ?
N2 C8 C9 122.6(5) . . ?
C8 C9 C10 119.0(5) . . ?
C11 C10 C9 117.7(4) . . ?
C11 C10 C7 123.5(4) . . ?
C9 C10 C7 118.8(4) . . ?
C10 C11 C12 119.9(4) . . ?
N2 C12 C11 122.3(4) . . ?
O2 C13 O1 128.8(5) . . ?
O2 C13 C14 119.0(4) . . ?
O1 C13 C14 112.2(4) . . ?
O4 C15 O3 128.8(5) . . ?
O4 C15 C16A 115.0(5) . . ?
O3 C15 C16A 116.2(5) . . ?
O4 C15 C16 120.3(5) . . ?
O3 C15 C16 110.7(5) . . ?
C16A C15 C16 6.1(4) . . ?
O5 C17 N3 124.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.122
_database_code_depnum_ccdc_archive 'CCDC 945635'