# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '- CURAD2.cif'

_publ_section_related_literature ?

_publ_requested_category         ?

_publ_section_abstract           
;
?
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2011-02-21
_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
_audit_update_record             
;
?

2011-02-21 # Formatted by publCIF
;

#==============================================================================
#
# SUBMISSION DETAILS

_publ_contact_author_name        'Vaz, Maria G. F.'
# Name of author for correspondence

_publ_contact_author_address     
;
Instituto de Qu\'imica,
Universidade Federal Fluminense,
24020-141
Niter\'oi, RJ
Brazil
;

# Address of author for correspondence

_publ_contact_author_email       mariavaz@vm.uff.br
_publ_contact_author_fax         00(000)0000000
_publ_contact_author_phone       00(000)0000000

_publ_contact_letter             
;
Submission dated :2011-02-21

Please consider this CIF for submission to the Cambridge Crystallographic
Data Centre. I certify that all authors have seen and approved of this
submission, that all have made significant scientific contributions to the
work reported, and that all share responsibility and accountability for
the results.

This CIF is submitted as part of a journal submission
Dalton Trans.
;

#==============================================================================
#
# TITLE AND AUTHOR LIST

_publ_section_title              
;
Single crystal multifrequency EPR as a fundamental tool in the assessment of the
correct modeling of magnetic interaction in a new Cu-nitroxide one-dimensional
compound
;
_publ_section_title_footnote     .

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
R.A.Allao
;
Instituto de Qu\'imica,
Universidade Federal Fluminense,
24020-141
Niter\'oi, RJ
Brazil
;
.
A.K.Jordao
;
Instituto de Qu\'imica,
Universidade Federal Fluminense,
24020-141
Niter\'oi, RJ
Brazil
;
.
J.A.L.C.Resende
;
Instituto de Qu\'imica,
Universidade Federal Fluminense,
24020-141
Niter\'oi, RJ
Brazil
;
.
A.C.Cunha
;
Instituto de Qu\'imica,
Universidade Federal Fluminense,
24020-141
Niter\'oi, RJ
Brazil
;
.
V.F.Ferreira
;
Instituto de Qu\'imica,
Universidade Federal Fluminense,
24020-141
Niter\'oi, RJ
Brazil
;
.
;
M.A.Novak
;
;
Instituto de F\'isica
Universidade Federal do Rio de Janeiro
Caixa Postal- 68528,21941-972
Rio de Janeiro, RJ
Brazil
;
.
C.Sangregorio
;
C.N.R.-I.S.T.M.Milano,
via C. Golgi 19,
20133
Milano, Italy
;
.
L.Sorace
;
INSTM Research Unit-
Dipartimento di Chimica,
Universit\`a di Firenze,
Via della Lastruccia 3,
50019,
Sesto Fiorentino,
Firenze, Italy
;
.
M.G.F.Vaz
;
Instituto de Qu\'imica,
Universidade Federal Fluminense,
24020-141
Niter\'oi, RJ
Brazil
;
.

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_curad
_database_code_depnum_ccdc_archive 'CCDC 818814'
#TrackingRef '- CURAD2.cif'

_audit_creation_date             2011-02-21T00:16:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
;
_chemical_formula_moiety         'C19 H19 Cu1 F12 N4 O5'
_chemical_formula_sum            'C19 H19 Cu1 F12 N4 O5'
_chemical_formula_weight         674.93
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6543(2)
_cell_length_b                   12.1291(3)
_cell_length_c                   12.755(3)
_cell_angle_alpha                77.660(2)
_cell_angle_beta                 85.330(2)
_cell_angle_gamma                74.219(2)
_cell_volume                     1258.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    13368
_cell_measurement_theta_min      2.8555
_cell_measurement_theta_max      29.447
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_special_details           
;
?
;

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

_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
(compiled Mar 16 2009,17:39:00)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.88874
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 10.4186
_diffrn_orient_matrix_ub_11      -0.0542207378
_diffrn_orient_matrix_ub_12      0.04500088
_diffrn_orient_matrix_ub_13      -0.0344719451
_diffrn_orient_matrix_ub_21      0.0001055347
_diffrn_orient_matrix_ub_22      -0.0394699694
_diffrn_orient_matrix_ub_23      -0.0337973034
_diffrn_orient_matrix_ub_31      -0.0656897364
_diffrn_orient_matrix_ub_32      -0.0161688374
_diffrn_orient_matrix_ub_33      0.0302151501
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_number            19054
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             4453
_reflns_number_gt                3863
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
(compiled Mar 16 2009,17:39:00)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
(compiled Mar 16 2009,17:39:00)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
(compiled Mar 16 2009,17:39:00)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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^)+(0.0381P)^2^+0.3746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4453
_refine_ls_number_parameters     377
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
# 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 0.0033 0.0016 '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 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
O1 O 0.28226(14) 0.39522(10) 0.03878(10) 0.0190(3) Uani 1 1 d . . .
N3 N -0.10311(19) 0.03564(14) 0.25445(12) 0.0214(3) Uani 1 1 d U . .
N2 N -0.01534(19) 0.07842(14) 0.29759(12) 0.0219(3) Uani 1 1 d U . .
N1 N 0.20970(17) 0.32394(12) 0.09843(12) 0.0148(3) Uani 1 1 d . . .
N4 N -0.1885(2) -0.00563(16) 0.22406(14) 0.0332(4) Uani 1 1 d U . .
C1 C 0.1242(2) 0.26484(15) 0.03930(14) 0.0173(4) Uani 1 1 d . . .
C2 C 0.0122(2) 0.20659(16) 0.11824(14) 0.0183(4) Uani 1 1 d . . .
H2A H -0.0808 0.2679 0.1373 0.022 Uiso 1 1 calc R . .
H2B H -0.029 0.1557 0.0826 0.022 Uiso 1 1 calc R . .
C3 C 0.0956(2) 0.13423(15) 0.21982(14) 0.0168(4) Uani 1 1 d . . .
H3 H 0.1909 0.0727 0.2016 0.02 Uiso 1 1 calc R . .
C4 C 0.1486(2) 0.21381(16) 0.27807(14) 0.0173(4) Uani 1 1 d . . .
H4A H 0.202 0.1664 0.3449 0.021 Uiso 1 1 calc R . .
H4B H 0.0525 0.2717 0.2987 0.021 Uiso 1 1 calc R . .
C5 C 0.2641(2) 0.27929(16) 0.21130(14) 0.0165(4) Uani 1 1 d . . .
C8 C 0.4358(2) 0.20151(16) 0.20959(15) 0.0202(4) Uani 1 1 d . . .
H8A H 0.4358 0.1305 0.1846 0.03 Uiso 1 1 calc R . .
H8B H 0.4785 0.1801 0.2821 0.03 Uiso 1 1 calc R . .
H8C H 0.5033 0.2441 0.1609 0.03 Uiso 1 1 calc R . .
C9 C 0.2585(2) 0.38548(17) 0.25919(16) 0.0224(4) Uani 1 1 d . . .
H9A H 0.3303 0.4295 0.2174 0.034 Uiso 1 1 calc R . .
H9B H 0.2932 0.3593 0.3337 0.034 Uiso 1 1 calc R . .
H9C H 0.1485 0.4357 0.2572 0.034 Uiso 1 1 calc R . .
C6 C 0.2482(2) 0.17539(16) -0.01382(15) 0.0232(4) Uani 1 1 d . . .
H6A H 0.3184 0.2151 -0.0628 0.035 Uiso 1 1 calc R . .
H6B H 0.1927 0.138 -0.0542 0.035 Uiso 1 1 calc R . .
H6C H 0.3129 0.1159 0.0416 0.035 Uiso 1 1 calc R . .
C7 C 0.0247(2) 0.35763(17) -0.04691(16) 0.0233(4) Uani 1 1 d . . .
H7A H -0.0539 0.4154 -0.0131 0.035 Uiso 1 1 calc R . .
H7B H -0.0318 0.3207 -0.0871 0.035 Uiso 1 1 calc R . .
H7C H 0.0955 0.3966 -0.096 0.035 Uiso 1 1 calc R . .
Cu1 Cu 0.5 0.5 0 0.01410(9) Uani 1 2 d S . .
Cu2 Cu 0 0 0.5 0.01671(9) Uani 1 2 d S . .
O2 O 0.39750(14) 0.54938(10) -0.13789(9) 0.0154(3) Uani 1 1 d . . .
O4 O -0.23129(14) 0.05069(10) 0.51840(10) 0.0196(3) Uani 1 1 d . . .
O3 O 0.37761(14) 0.64940(10) 0.03162(9) 0.0159(3) Uani 1 1 d . . .
O5 O 0.03157(14) 0.14028(10) 0.53449(10) 0.0184(3) Uani 1 1 d . . .
C17 C -0.2424(2) 0.22811(15) 0.57394(14) 0.0183(4) Uani 1 1 d . . .
H17 H -0.3129 0.2935 0.5977 0.022 Uiso 1 1 calc R . .
C19 C -0.4863(2) 0.15547(16) 0.56578(15) 0.0209(4) Uani 1 1 d . . .
C18 C -0.3052(2) 0.14259(15) 0.55032(13) 0.0162(4) Uani 1 1 d . . .
C11 C 0.4098(2) 0.48429(15) -0.20430(14) 0.0154(4) Uani 1 1 d . . .
C12 C 0.4965(2) 0.36834(15) -0.19564(14) 0.0170(4) Uani 1 1 d . . .
H12 H 0.4881 0.3275 -0.2498 0.02 Uiso 1 1 calc R . .
C15 C -0.0180(2) 0.31816(17) 0.58989(16) 0.0247(4) Uani 1 1 d . . .
C14 C 0.3105(2) 0.81643(16) 0.10719(15) 0.0207(4) Uani 1 1 d . . .
C16 C -0.0790(2) 0.22010(15) 0.56356(14) 0.0171(4) Uani 1 1 d . . .
C10 C 0.3166(2) 0.54286(17) -0.30687(15) 0.0240(4) Uani 1 1 d . . .
C13 C 0.4050(2) 0.68903(15) 0.10956(14) 0.0156(4) Uani 1 1 d . . .
F9 F -0.13530(16) 0.40488(12) 0.61471(14) 0.0553(4) Uani 1 1 d . . .
F10 F -0.56658(14) 0.25964(11) 0.58404(13) 0.0479(4) Uani 1 1 d . . .
F7 F 0.06487(17) 0.36227(11) 0.50799(11) 0.0434(4) Uani 1 1 d . . .
F5 F 0.29746(17) 0.87878(10) 0.00845(9) 0.0392(3) Uani 1 1 d . . .
F12 F -0.51426(15) 0.07683(13) 0.64944(10) 0.0442(3) Uani 1 1 d . . .
F4 F 0.16225(14) 0.82261(10) 0.14826(11) 0.0385(3) Uani 1 1 d . . .
F3 F 0.27839(17) 0.65783(10) -0.32195(10) 0.0428(3) Uani 1 1 d . . .
F6 F 0.37878(14) 0.86943(9) 0.16481(9) 0.0285(3) Uani 1 1 d . . .
F1 F 0.39900(19) 0.51338(13) -0.39314(10) 0.0571(4) Uani 1 1 d . . .
F2 F 0.18005(18) 0.51304(15) -0.30379(13) 0.0660(5) Uani 1 1 d . . .
F8 F 0.07948(18) 0.27768(12) 0.67215(11) 0.0493(4) Uani 1 1 d . . .
F11 F -0.54822(14) 0.13845(12) 0.48177(10) 0.0355(3) Uani 1 1 d . . .

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
O1 0.0206(7) 0.0170(6) 0.0200(7) 0.0013(5) 0.0021(5) -0.0104(5)
N3 0.0239(9) 0.0213(8) 0.0191(8) 0.0008(7) 0.0029(7) -0.0107(7)
N2 0.0279(9) 0.0237(8) 0.0187(8) -0.0016(7) 0.0025(7) -0.0170(7)
N1 0.0159(8) 0.0123(7) 0.0166(8) -0.0015(6) 0.0023(6) -0.0060(6)
N4 0.0371(10) 0.0419(11) 0.0276(10) -0.0006(8) -0.0024(8) -0.0266(9)
C1 0.0214(9) 0.0171(9) 0.0164(9) -0.0035(8) 0.0004(7) -0.0099(8)
C2 0.0201(9) 0.0190(9) 0.0182(9) -0.0026(8) 0.0008(7) -0.0102(8)
C3 0.0178(9) 0.0159(9) 0.0172(9) -0.0019(7) 0.0037(7) -0.0077(7)
C4 0.0200(9) 0.0188(9) 0.0147(9) -0.0030(7) 0.0020(7) -0.0088(8)
C5 0.0178(9) 0.0191(9) 0.0141(9) -0.0029(7) 0.0012(7) -0.0081(8)
C8 0.0185(9) 0.0226(10) 0.0186(10) -0.0012(8) -0.0013(7) -0.0059(8)
C9 0.0257(10) 0.0246(10) 0.0226(10) -0.0092(8) 0.0053(8) -0.0144(8)
C6 0.0316(11) 0.0208(10) 0.0200(10) -0.0075(8) 0.0050(8) -0.0105(8)
C7 0.0263(10) 0.0239(10) 0.0216(10) 0.0007(8) -0.0042(8) -0.0126(8)
Cu1 0.01791(17) 0.01148(16) 0.01299(16) -0.00441(12) -0.00159(12) -0.00209(12)
Cu2 0.01773(17) 0.01234(16) 0.02221(18) -0.00801(13) 0.00386(13) -0.00526(12)
O2 0.0188(6) 0.0132(6) 0.0144(6) -0.0033(5) 0.0004(5) -0.0043(5)
O4 0.0203(7) 0.0172(6) 0.0234(7) -0.0084(6) 0.0017(5) -0.0054(5)
O3 0.0181(6) 0.0137(6) 0.0164(6) -0.0060(5) -0.0010(5) -0.0024(5)
O5 0.0216(7) 0.0142(6) 0.0209(7) -0.0062(5) 0.0049(5) -0.0065(5)
C17 0.0225(10) 0.0154(9) 0.0160(9) -0.0051(7) 0.0042(7) -0.0031(8)
C19 0.0223(10) 0.0208(10) 0.0196(10) -0.0077(8) -0.0001(8) -0.0032(8)
C18 0.0217(10) 0.0157(9) 0.0095(9) -0.0009(7) -0.0009(7) -0.0033(8)
C11 0.0153(9) 0.0190(9) 0.0136(9) -0.0032(7) 0.0028(7) -0.0080(7)
C12 0.0195(9) 0.0177(9) 0.0156(9) -0.0074(7) 0.0010(7) -0.0049(7)
C15 0.0299(11) 0.0194(10) 0.0282(11) -0.0108(9) 0.0076(9) -0.0097(9)
C14 0.0244(10) 0.0188(9) 0.0193(10) -0.0069(8) -0.0031(8) -0.0034(8)
C16 0.0267(10) 0.0141(9) 0.0107(9) -0.0027(7) 0.0039(7) -0.0066(8)
C10 0.0307(11) 0.0218(10) 0.0183(10) -0.0060(8) -0.0035(8) -0.0024(9)
C13 0.0159(9) 0.0156(9) 0.0171(9) -0.0055(7) 0.0051(7) -0.0072(7)
F9 0.0384(8) 0.0357(8) 0.1075(13) -0.0511(8) 0.0216(8) -0.0143(6)
F10 0.0221(6) 0.0400(8) 0.0893(11) -0.0403(8) 0.0012(7) -0.0004(6)
F7 0.0647(9) 0.0318(7) 0.0451(8) -0.0139(6) 0.0227(7) -0.0339(7)
F5 0.0705(9) 0.0153(6) 0.0249(7) -0.0032(5) -0.0105(6) 0.0025(6)
F12 0.0277(7) 0.0650(9) 0.0340(7) 0.0089(7) 0.0042(5) -0.0185(6)
F4 0.0209(6) 0.0319(7) 0.0652(9) -0.0257(6) 0.0067(6) -0.0009(5)
F3 0.0716(9) 0.0229(7) 0.0247(7) -0.0013(5) -0.0179(6) 0.0051(6)
F6 0.0336(6) 0.0189(6) 0.0368(7) -0.0151(5) -0.0092(5) -0.0031(5)
F1 0.0794(11) 0.0535(9) 0.0137(6) -0.0086(6) -0.0039(7) 0.0259(8)
F2 0.0527(9) 0.0840(12) 0.0619(10) 0.0203(9) -0.0382(8) -0.0352(9)
F8 0.0725(10) 0.0427(8) 0.0460(8) -0.0104(7) -0.0198(7) -0.0308(7)
F11 0.0261(6) 0.0549(8) 0.0302(7) -0.0187(6) -0.0073(5) -0.0083(6)

#----------------------------------------------------------------------------#
# 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
O1 N1 1.2872(18) . ?
O1 Cu1 2.5086(11) . ?
N3 N4 1.130(2) . ?
N3 N2 1.246(2) . ?
N2 C3 1.508(2) . ?
N2 Cu2 2.5545(16) . ?
N1 C5 1.492(2) . ?
N1 C1 1.497(2) . ?
C1 C7 1.522(3) . ?
C1 C6 1.533(3) . ?
C1 C2 1.537(2) . ?
C2 C3 1.514(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.516(2) . ?
C3 H3 1 . ?
C4 C5 1.536(2) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C9 1.527(2) . ?
C5 C8 1.530(3) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
Cu1 O2 1.9374(12) 2_665 ?
Cu1 O2 1.9375(12) . ?
Cu1 O3 1.9409(11) . ?
Cu1 O3 1.9409(11) 2_665 ?
Cu2 O4 1.9379(12) . ?
Cu2 O5 1.9380(12) . ?
Cu2 O4 1.9380(12) 2_556 ?
Cu2 O5 1.9380(12) 2_556 ?
O2 C11 1.256(2) . ?
O4 C18 1.257(2) . ?
O3 C13 1.257(2) . ?
O5 C16 1.258(2) . ?
C17 C16 1.388(3) . ?
C17 C18 1.389(2) . ?
C17 H17 0.95 . ?
C19 F11 1.314(2) . ?
C19 F12 1.325(2) . ?
C19 F10 1.325(2) . ?
C19 C18 1.533(3) . ?
C11 C12 1.388(2) . ?
C11 C10 1.526(3) . ?
C12 C13 1.386(3) 2_665 ?
C12 H12 0.95 . ?
C15 F7 1.319(2) . ?
C15 F9 1.321(2) . ?
C15 F8 1.324(3) . ?
C15 C16 1.532(3) . ?
C14 F5 1.319(2) . ?
C14 F6 1.335(2) . ?
C14 F4 1.335(2) . ?
C14 C13 1.534(2) . ?
C10 F3 1.317(2) . ?
C10 F2 1.322(2) . ?
C10 F1 1.323(2) . ?
C13 C12 1.386(3) 2_665 ?

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
N1 O1 Cu1 153.05(11) . . ?
N4 N3 N2 173.94(18) . . ?
N3 N2 C3 113.88(15) . . ?
N3 N2 Cu2 111.95(11) . . ?
C3 N2 Cu2 131.15(11) . . ?
O1 N1 C5 116.32(13) . . ?
O1 N1 C1 115.27(13) . . ?
C5 N1 C1 124.89(13) . . ?
N1 C1 C7 108.09(14) . . ?
N1 C1 C6 109.25(14) . . ?
C7 C1 C6 109.39(15) . . ?
N1 C1 C2 109.12(14) . . ?
C7 C1 C2 109.35(15) . . ?
C6 C1 C2 111.57(15) . . ?
C3 C2 C1 112.53(14) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C2 112.32(14) . . ?
N2 C3 C4 105.68(14) . . ?
C2 C3 C4 108.99(15) . . ?
N2 C3 H3 109.9 . . ?
C2 C3 H3 109.9 . . ?
C4 C3 H3 109.9 . . ?
C3 C4 C5 113.64(15) . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N1 C5 C9 107.22(14) . . ?
N1 C5 C8 108.52(14) . . ?
C9 C5 C8 110.61(15) . . ?
N1 C5 C4 110.55(13) . . ?
C9 C5 C4 107.78(14) . . ?
C8 C5 C4 112.06(15) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 Cu1 O2 180 2_665 . ?
O2 Cu1 O3 93.03(5) 2_665 . ?
O2 Cu1 O3 86.97(5) . . ?
O2 Cu1 O3 86.97(5) 2_665 2_665 ?
O2 Cu1 O3 93.03(5) . 2_665 ?
O3 Cu1 O3 180 . 2_665 ?
O2 Cu1 O1 99.66(4) 2_665 . ?
O2 Cu1 O1 80.34(4) . . ?
O3 Cu1 O1 98.18(4) . . ?
O3 Cu1 O1 81.82(4) 2_665 . ?
O4 Cu2 O5 93.07(5) . . ?
O4 Cu2 O4 180 . 2_556 ?
O5 Cu2 O4 86.92(5) . 2_556 ?
O4 Cu2 O5 86.93(5) . 2_556 ?
O5 Cu2 O5 180 . 2_556 ?
O4 Cu2 O5 93.07(5) 2_556 2_556 ?
O4 Cu2 N2 91.95(5) . . ?
O5 Cu2 N2 95.29(5) . . ?
O4 Cu2 N2 88.05(5) 2_556 . ?
O5 Cu2 N2 84.72(5) 2_556 . ?
C11 O2 Cu1 124.11(12) . . ?
C18 O4 Cu2 124.43(11) . . ?
C13 O3 Cu1 123.54(11) . . ?
C16 O5 Cu2 124.42(11) . . ?
C16 C17 C18 121.42(17) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
F11 C19 F12 107.31(15) . . ?
F11 C19 F10 107.79(16) . . ?
F12 C19 F10 107.07(15) . . ?
F11 C19 C18 111.73(14) . . ?
F12 C19 C18 109.94(15) . . ?
F10 C19 C18 112.73(15) . . ?
O4 C18 C17 128.23(17) . . ?
O4 C18 C19 112.98(15) . . ?
C17 C18 C19 118.78(16) . . ?
O2 C11 C12 128.28(17) . . ?
O2 C11 C10 114.39(15) . . ?
C12 C11 C10 117.33(16) . . ?
C13 C12 C11 121.33(16) 2_665 . ?
C13 C12 H12 119.3 2_665 . ?
C11 C12 H12 119.3 . . ?
F7 C15 F9 107.79(16) . . ?
F7 C15 F8 106.90(17) . . ?
F9 C15 F8 107.50(17) . . ?
F7 C15 C16 110.89(15) . . ?
F9 C15 C16 112.84(16) . . ?
F8 C15 C16 110.66(16) . . ?
F5 C14 F6 107.38(15) . . ?
F5 C14 F4 107.62(16) . . ?
F6 C14 F4 106.47(14) . . ?
F5 C14 C13 111.65(15) . . ?
F6 C14 C13 112.45(15) . . ?
F4 C14 C13 110.99(15) . . ?
O5 C16 C17 128.25(16) . . ?
O5 C16 C15 113.02(16) . . ?
C17 C16 C15 118.73(16) . . ?
F3 C10 F2 106.45(17) . . ?
F3 C10 F1 107.19(16) . . ?
F2 C10 F1 107.37(17) . . ?
F3 C10 C11 112.44(15) . . ?
F2 C10 C11 111.10(16) . . ?
F1 C10 C11 111.98(16) . . ?
O3 C13 C12 128.36(17) . 2_665 ?
O3 C13 C14 113.54(15) . . ?
C12 C13 C14 118.07(15) 2_665 . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789

# END of CIF