# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_audit_creation_date             2004-04-29
_audit_creation_method           'by CrystalStructure v3.5.1'
_audit_update_record             ?

_publ_contact_author_name        'Guillem Aromi'
_publ_contact_author_address     
;
Departament de Quimica Inorg\`anica
Universitat de Barcelona
Diagonal 647
Barcelona
Catalunya
08028
SPAIN
;

_publ_contact_author_email       GUILLEM.AROMI@QI.UB.ES

_publ_section_title              
;
Substituted m-Phenylene Bridges as Strong Ferrocouplers
for CuII-bridge-CuII Magnetic Interactions: New Perspectives
;

_publ_section_references         
;
Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P.,
Garca-Granda, S., Smits, J.M.M., & Smykalla, C. (1992).
The DIRDIF program system, Technical Report of the
Crystallography Laboratory, University of Nijmegen, The Netherlands.

Bruker AXS Inc. (1998) SMART version 5.054, Madison, Wisconsin, USA.

Bruker AXS Inc. (1999) SAINT, version 6.02, Madison, Wisconsin, USA.

Rigaku/MSC and Rigaku Corporation. (2003).
CrystalStructure.
Single Crystal Structure Analysis Software. Version 3.5.1.
Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209.
Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan.

Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996)
CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK.

;
_publ_section_figure_captions    
;
ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep         
;
ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement   
;
The C-bound H atoms were placed at their geometrically calculated
positions with C-H = 0.95 \%A and refined using the riding model with
U~iso~(H) = 1.2 U~eq~(C).
;
loop_
_publ_author_name
'Guillem Aromi'
'Tamoghna Mitra'
'Juan Novoa'
'Alok Ranjan Paital'
'Debashis Ray'
'Joan Ribas'
;
J.Ribas-Arino
;
'Wing-tak Wong'

#==============================================================================

data__wt0900w
_database_code_depnum_ccdc_archive 'CCDC 265565'
# RAY:DR-mPh-Cu#1 20-2-2004

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C32 H36 Cu2 N4 O4 '
_chemical_formula_moiety         'C32 H36 Cu2 N4 O4 '
_chemical_formula_weight         667.75
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2

#------------------------------------------------------------------------------

_cell_length_a                   8.969(2)
_cell_length_b                   17.068(3)
_cell_length_c                   19.951(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3054.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19272
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    298(1)

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384.00
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.892

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19272
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_theta_max         27.52
_diffrn_measured_fraction_theta_max 0.9882
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.9882
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement using reflections with F^2^ > 2.0 sigma(F^2^).
The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are
based on F, with F set to zero for negative F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total             3934
_reflns_number_gt                2333
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0420
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         2348
_refine_ls_number_parameters     208
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^) + 0.0300]'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cu(1) Cu 0.20994(5) 0.14211(2) 0.09730(2) 0.04234(12) Uani 1.00 1 d . . .
O(1) O 0.4143(3) 0.1680(2) 0.11329(13) 0.0565(8) Uani 1.00 1 d . . .
O(2) O 0.1553(3) 0.2292(1) 0.15183(13) 0.0571(8) Uani 1.00 1 d . . .
N(1) N 0.2453(3) 0.1060(2) 0.00552(13) 0.0392(7) Uani 1.00 1 d . . .
N(2) N 0.0529(3) 0.0737(2) 0.13299(13) 0.0381(8) Uani 1.00 1 d . . .
C(1) C 0.6742(4) 0.1772(3) 0.1019(2) 0.0620(13) Uani 1.00 1 d . . .
C(2) C 0.5240(4) 0.1528(2) 0.0749(2) 0.0465(10) Uani 1.00 1 d . . .
C(3) C 0.5118(4) 0.1219(2) 0.0124(2) 0.0558(12) Uani 1.00 1 d . . .
C(4) C 0.3792(4) 0.1036(2) -0.0227(2) 0.0477(11) Uani 1.00 1 d . . .
C(5) C 0.3993(5) 0.0848(3) -0.0956(2) 0.074(2) Uani 1.00 1 d . . .
C(6) C 0.1160(4) 0.0889(2) -0.0342(2) 0.0371(9) Uani 1.00 1 d . . .
C(7) C 0.0946(4) 0.0164(2) -0.0645(2) 0.0360(9) Uani 1.00 1 d . . .
C(8) C -0.0307(4) 0.0014(2) -0.1024(2) 0.0363(9) Uani 1.00 1 d . . .
C(9) C -0.1381(4) 0.0592(2) -0.1092(2) 0.0445(10) Uani 1.00 1 d . . .
C(10) C -0.1192(4) 0.1309(2) -0.0785(2) 0.0505(11) Uani 1.00 1 d . . .
C(11) C 0.0062(4) 0.1457(2) -0.0405(2) 0.0441(10) Uani 1.00 1 d . . .
C(12) C -0.1179(5) 0.0299(2) 0.2217(2) 0.067(1) Uani 1.00 1 d . . .
C(13) C -0.0201(4) 0.0902(2) 0.1891(2) 0.0442(10) Uani 1.00 1 d . . .
C(14) C -0.0112(4) 0.1629(2) 0.2223(2) 0.0507(11) Uani 1.00 1 d . . .
C(15) C 0.0713(4) 0.2267(2) 0.2033(2) 0.0486(11) Uani 1.00 1 d . . .
C(16) C 0.0658(6) 0.3002(2) 0.2449(2) 0.071(2) Uani 1.00 1 d . . .
H(1) H 0.6933(4) 0.1504(3) 0.1427(2) 0.074(2) Uiso 1.00 1 c . . .
H(2) H 0.7494(4) 0.1645(3) 0.0702(2) 0.074(2) Uiso 1.00 1 c . . .
H(3) H 0.6745(4) 0.2321(3) 0.1097(2) 0.074(2) Uiso 1.00 1 c . . .
H(4) H 0.6027(4) 0.1113(2) -0.0103(2) 0.067(2) Uiso 1.00 1 c . . .
H(5) H 0.3050(5) 0.0737(3) -0.1151(2) 0.089(2) Uiso 1.00 1 c . . .
H(6) H 0.4430(5) 0.1284(3) -0.1177(2) 0.089(2) Uiso 1.00 1 c . . .
H(7) H 0.4625(5) 0.0405(3) -0.1000(2) 0.089(2) Uiso 1.00 1 c . . .
H(8) H 0.1676(4) -0.0235(2) -0.0590(2) 0.0433(13) Uiso 1.00 1 c . . .
H(9) H -0.2250(4) 0.0495(2) -0.1351(2) 0.053(1) Uiso 1.00 1 c . . .
H(10) H -0.1929(4) 0.1704(2) -0.0837(2) 0.061(2) Uiso 1.00 1 c . . .
H(11) H 0.0173(4) 0.1948(2) -0.0186(2) 0.053(1) Uiso 1.00 1 c . . .
H(12) H -0.1605(5) 0.0511(2) 0.2613(2) 0.081(2) Uiso 1.00 1 c . . .
H(13) H -0.1950(5) 0.0151(2) 0.1916(2) 0.081(2) Uiso 1.00 1 c . . .
H(14) H -0.0599(5) -0.0149(2) 0.2328(2) 0.081(2) Uiso 1.00 1 c . . .
H(15) H -0.0685(4) 0.1683(2) 0.2620(2) 0.061(2) Uiso 1.00 1 c . . .
H(16) H 0.1629(6) 0.3122(2) 0.2608(2) 0.085(2) Uiso 1.00 1 c . . .
H(17) H 0.0300(6) 0.3423(2) 0.2182(2) 0.085(2) Uiso 1.00 1 c . . .
H(18) H 0.0008(6) 0.2925(2) 0.2819(2) 0.085(2) Uiso 1.00 1 c . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu(1) 0.0417(2) 0.0432(2) 0.0421(2) -0.0079(2) 0.0058(2) -0.0067(2)
O(1) 0.042(2) 0.074(2) 0.054(2) -0.0069(13) 0.0011(12) -0.0102(13)
O(2) 0.070(2) 0.046(2) 0.056(2) -0.0095(13) 0.018(1) -0.0118(13)
N(1) 0.040(2) 0.040(2) 0.038(1) -0.0067(11) 0.005(1) -0.0019(13)
N(2) 0.039(2) 0.040(2) 0.036(2) -0.0038(13) 0.0007(12) -0.0029(12)
C(1) 0.041(2) 0.065(3) 0.080(3) 0.003(2) -0.012(2) -0.011(2)
C(2) 0.040(2) 0.041(2) 0.058(2) -0.001(2) -0.004(2) -0.001(2)
C(3) 0.035(2) 0.065(3) 0.067(3) -0.005(2) 0.010(2) -0.015(2)
C(4) 0.044(2) 0.050(2) 0.049(2) -0.008(2) 0.006(2) -0.005(2)
C(5) 0.052(3) 0.117(4) 0.054(3) -0.024(3) 0.017(2) -0.017(3)
C(6) 0.038(2) 0.039(2) 0.035(2) -0.005(2) 0.007(2) 0.003(1)
C(7) 0.036(2) 0.036(2) 0.037(2) 0.003(1) 0.003(2) 0.002(1)
C(8) 0.038(2) 0.038(2) 0.034(2) -0.004(1) 0.007(2) 0.004(2)
C(9) 0.034(2) 0.049(2) 0.050(2) -0.002(2) -0.003(2) 0.002(2)
C(10) 0.045(2) 0.040(2) 0.066(2) 0.008(2) 0.001(2) 0.006(2)
C(11) 0.046(2) 0.035(2) 0.052(2) -0.004(2) 0.007(2) -0.001(2)
C(12) 0.085(3) 0.069(3) 0.048(2) -0.019(3) 0.022(2) -0.002(2)
C(13) 0.045(2) 0.053(2) 0.034(2) -0.004(2) 0.003(2) -0.000(2)
C(14) 0.054(2) 0.060(2) 0.037(2) 0.000(2) 0.010(2) -0.011(2)
C(15) 0.056(2) 0.049(2) 0.041(2) 0.006(2) -0.004(2) -0.009(2)
C(16) 0.099(4) 0.055(2) 0.058(3) 0.006(3) 0.003(3) -0.014(2)

#==============================================================================

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'DIRDIF99 (PATTY)'
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_molecular_graphics    'ORTEP-3 (Ferrugia, 1999)'

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu(1) O(1) 1.912(3) yes . .
Cu(1) O(2) 1.907(3) yes . .
Cu(1) N(1) 1.958(3) yes . .
Cu(1) N(2) 1.962(3) yes . .
O(1) C(2) 1.274(4) yes . .
O(2) C(15) 1.274(5) yes . .
N(1) C(4) 1.326(5) yes . .
N(1) C(6) 1.435(4) yes . .
N(2) C(13) 1.327(4) yes . .
C(1) C(2) 1.509(5) yes . .
C(1) H(1) 0.950(6) no . .
C(1) H(2) 0.950(6) no . .
C(1) H(3) 0.950(6) no . .
C(2) C(3) 1.358(6) yes . .
C(3) C(4) 1.415(5) yes . .
C(3) H(4) 0.950(5) no . .
C(4) C(5) 1.500(6) yes . .
C(5) H(5) 0.950(6) no . .
C(5) H(6) 0.950(7) no . .
C(5) H(7) 0.950(7) no . .
C(6) C(7) 1.392(4) yes . .
C(6) C(11) 1.387(5) yes . .
C(7) C(8) 1.378(5) yes . .
C(7) H(8) 0.950(4) no . .
C(8) C(9) 1.386(5) yes . .
C(9) C(10) 1.379(5) yes . .
C(9) H(9) 0.950(5) no . .
C(10) C(11) 1.380(5) yes . .
C(10) H(10) 0.950(5) no . .
C(11) H(11) 0.950(5) no . .
C(12) C(13) 1.501(6) yes . .
C(12) H(12) 0.950(6) no . .
C(12) H(13) 0.950(6) no . .
C(12) H(14) 0.950(6) no . .
C(13) C(14) 1.408(5) yes . .
C(14) C(15) 1.369(5) yes . .
C(14) H(15) 0.950(5) no . .
C(15) C(16) 1.505(5) yes . .
C(16) H(16) 0.950(7) no . .
C(16) H(17) 0.950(6) no . .
C(16) H(18) 0.950(6) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O(1) Cu(1) O(2) 88.3(1) yes . . .
O(1) Cu(1) N(1) 94.2(1) yes . . .
O(1) Cu(1) N(2) 139.9(1) yes . . .
O(2) Cu(1) N(1) 145.2(1) yes . . .
O(2) Cu(1) N(2) 94.1(1) yes . . .
N(1) Cu(1) N(2) 105.6(1) yes . . .
C(2) O(1) Cu(1) 126.4(2) yes . . .
C(15) O(2) Cu(1) 125.8(2) yes . . .
C(4) N(1) C(6) 119.5(3) yes . . .
C(4) N(1) Cu(1) 123.6(2) yes . . .
C(6) N(1) Cu(1) 116.7(2) yes . . .
C(13) N(2) Cu(1) 122.3(2) yes . . .
C(2) C(1) H(1) 109.5(4) no . . .
C(2) C(1) H(2) 109.5(4) no . . .
C(2) C(1) H(3) 109.5(4) no . . .
H(1) C(1) H(2) 109.5(5) no . . .
H(1) C(1) H(3) 109.5(6) no . . .
H(2) C(1) H(3) 109.5(5) no . . .
C(3) C(2) O(1) 124.6(3) yes . . .
C(3) C(2) C(1) 120.4(3) yes . . .
O(1) C(2) C(1) 114.8(3) yes . . .
C(4) C(3) H(4) 116.3(5) no . . .
C(4) C(3) C(2) 127.4(4) yes . . .
H(4) C(3) C(2) 116.3(4) no . . .
C(5) C(4) N(1) 121.7(3) yes . . .
C(5) C(4) C(3) 115.2(3) yes . . .
N(1) C(4) C(3) 123.0(3) yes . . .
H(5) C(5) H(6) 109.5(6) no . . .
H(5) C(5) H(7) 109.5(6) no . . .
H(5) C(5) C(4) 109.5(4) no . . .
H(6) C(5) H(7) 109.5(6) no . . .
H(6) C(5) C(4) 109.5(5) no . . .
H(7) C(5) C(4) 109.5(4) no . . .
C(7) C(6) C(11) 119.0(3) yes . . .
C(7) C(6) N(1) 122.1(3) yes . . .
C(11) C(6) N(1) 118.8(3) yes . . .
C(8) C(7) H(8) 119.5(4) no . . .
C(8) C(7) C(6) 121.0(3) yes . . .
H(8) C(7) C(6) 119.5(4) no . . .
C(9) C(8) C(7) 119.3(3) yes . . .
C(10) C(9) H(9) 119.9(4) no . . .
C(10) C(9) C(8) 120.2(3) yes . . .
H(9) C(9) C(8) 119.9(4) no . . .
C(11) C(10) H(10) 119.8(4) no . . .
C(11) C(10) C(9) 120.4(3) yes . . .
H(10) C(10) C(9) 119.8(4) no . . .
H(11) C(11) C(6) 120.0(4) no . . .
H(11) C(11) C(10) 120.0(4) no . . .
C(6) C(11) C(10) 120.0(3) yes . . .
C(13) C(12) H(12) 109.5(4) no . . .
C(13) C(12) H(13) 109.5(4) no . . .
C(13) C(12) H(14) 109.5(5) no . . .
H(12) C(12) H(13) 109.5(6) no . . .
H(12) C(12) H(14) 109.5(5) no . . .
H(13) C(12) H(14) 109.5(5) no . . .
C(14) C(13) N(2) 123.7(3) yes . . .
C(14) C(13) C(12) 115.8(3) yes . . .
N(2) C(13) C(12) 120.5(3) yes . . .
C(15) C(14) H(15) 116.5(4) no . . .
C(15) C(14) C(13) 126.9(3) yes . . .
H(15) C(14) C(13) 116.5(4) no . . .
C(16) C(15) O(2) 115.8(3) yes . . .
C(16) C(15) C(14) 119.5(3) yes . . .
O(2) C(15) C(14) 124.7(3) yes . . .
H(16) C(16) H(17) 109.5(5) no . . .
H(16) C(16) H(18) 109.5(6) no . . .
H(16) C(16) C(15) 109.5(5) no . . .
H(17) C(16) H(18) 109.5(6) no . . .
H(17) C(16) C(15) 109.5(4) no . . .
H(18) C(16) C(15) 109.5(4) no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu(1) O(1) 1.912(3) yes . 55501
Cu(1) O(2) 1.907(3) yes . 55501
Cu(1) N(1) 1.958(3) yes . 55501
Cu(1) N(2) 1.962(3) yes . 55501
Cu(1) C(2) 2.858(4) yes . 55501
Cu(1) C(3) 3.212(4) yes . 55501
Cu(1) C(4) 2.909(4) yes . 55501
Cu(1) C(6) 2.901(3) yes . 55501
Cu(1) C(8) 2.931(3) yes . 55505
Cu(1) C(9) 3.505(3) yes . 55505
Cu(1) C(11) 3.301(3) yes . 55501
Cu(1) C(13) 2.897(4) yes . 55501
Cu(1) C(14) 3.205(4) yes . 55501
Cu(1) C(15) 2.846(4) yes . 55501
Cu(1) H(9) 3.358(3) no . 55505
Cu(1) H(10) 3.327(3) no . 55506
Cu(1) H(11) 3.023(3) no . 55501
Cu(1) H(12) 3.424(4) no . 55508
Cu(1) H(15) 3.468(4) no . 55508
O(1) Cu(1) 1.912(3) yes . 55501
O(1) O(2) 2.661(4) yes . 55501
O(1) N(1) 2.835(4) yes . 55501
O(1) C(1) 2.348(4) yes . 55501
O(1) C(3) 2.331(5) yes . 55501
O(1) C(4) 2.943(5) yes . 55501
O(1) C(10) 3.514(4) yes . 55506
O(1) C(11) 3.592(4) yes . 55506
O(1) C(14) 3.349(4) yes . 55508
O(1) H(1) 2.588(4) no . 55501
O(1) H(2) 3.127(4) no . 55501
O(1) H(3) 2.579(5) no . 55501
O(1) H(4) 3.141(5) no . 55501
O(1) H(10) 2.980(4) no . 55506
O(1) H(11) 3.148(4) no . 55506
O(1) H(12) 3.270(5) no . 55508
O(1) H(15) 2.492(4) no . 55508
O(1) H(18) 3.081(5) no . 55508
O(2) Cu(1) 1.907(3) yes . 55501
O(2) O(1) 2.661(4) yes . 55501
O(2) N(2) 2.833(4) yes . 55501
O(2) C(10) 3.453(4) yes . 55506
O(2) C(13) 2.942(4) yes . 55501
O(2) C(14) 2.342(5) yes . 55501
O(2) C(16) 2.357(5) yes . 55501
O(2) H(6) 3.161(5) no . 45506
O(2) H(10) 2.576(4) no . 55506
O(2) H(15) 3.154(5) no . 55501
O(2) H(15) 3.189(5) no . 55508
O(2) H(16) 2.595(5) no . 55501
O(2) H(17) 2.596(5) no . 55501
O(2) H(18) 3.133(5) no . 55501
O(2) H(18) 3.538(5) no . 55508
N(1) Cu(1) 1.958(3) yes . 55501
N(1) O(1) 2.835(4) yes . 55501
N(1) N(2) 3.122(4) yes . 55501
N(1) C(2) 2.967(5) yes . 55501
N(1) C(3) 2.410(5) yes . 55501
N(1) C(5) 2.471(5) yes . 55501
N(1) C(7) 2.474(4) yes . 55501
N(1) C(8) 3.286(4) yes . 55505
N(1) C(11) 2.429(4) yes . 55501
N(1) H(4) 3.222(5) no . 55501
N(1) H(5) 2.526(5) no . 55501
N(1) H(6) 3.055(5) no . 55501
N(1) H(7) 3.079(5) no . 55501
N(1) H(8) 2.652(4) no . 55501
N(1) H(11) 2.590(4) no . 55501
N(2) Cu(1) 1.962(3) yes . 55501
N(2) O(2) 2.833(4) yes . 55501
N(2) N(1) 3.122(4) yes . 55501
N(2) C(6) 3.392(4) yes . 55501
N(2) C(7) 2.446(4) yes . 55505
N(2) C(9) 2.441(4) yes . 55505
N(2) C(12) 2.457(5) yes . 55501
N(2) C(14) 2.412(4) yes . 55501
N(2) C(15) 2.968(4) yes . 55501
N(2) H(1) 3.486(5) no . 45501
N(2) H(2) 3.373(5) no . 45501
N(2) H(8) 2.613(4) no . 55505
N(2) H(9) 2.609(4) no . 55505
N(2) H(12) 3.220(5) no . 55501
N(2) H(12) 3.347(5) no . 55508
N(2) H(13) 2.704(5) no . 55501
N(2) H(14) 2.697(5) no . 55501
N(2) H(15) 3.228(4) no . 55501
C(1) O(1) 2.348(4) yes . 55501
C(1) C(3) 2.489(6) yes . 55501
C(1) C(11) 3.593(5) yes . 55506
C(1) C(13) 3.570(5) yes . 65501
C(1) H(4) 2.585(6) no . 55501
C(1) H(8) 3.103(5) no . 65505
C(1) H(11) 3.085(5) no . 55506
C(1) H(13) 3.497(6) no . 65501
C(1) H(15) 3.484(6) no . 55508
C(1) H(16) 3.581(6) no . 55508
C(1) H(18) 3.416(6) no . 55508
C(2) Cu(1) 2.858(4) yes . 55501
C(2) N(1) 2.967(5) yes . 55501
C(2) C(4) 2.486(5) yes . 55501
C(2) C(11) 3.510(5) yes . 55506
C(2) H(1) 2.034(5) no . 55501
C(2) H(2) 2.034(5) no . 55501
C(2) H(3) 2.034(5) no . 55501
C(2) H(4) 1.972(6) no . 55501
C(2) H(7) 3.340(6) no . 65505
C(2) H(8) 3.553(5) no . 65505
C(2) H(10) 3.594(5) no . 55506
C(2) H(11) 2.834(5) no . 55506
C(2) H(15) 3.368(5) no . 55508
C(3) Cu(1) 3.212(4) yes . 55501
C(3) O(1) 2.331(5) yes . 55501
C(3) N(1) 2.410(5) yes . 55501
C(3) C(1) 2.489(6) yes . 55501
C(3) C(5) 2.462(6) yes . 55501
C(3) H(1) 3.105(6) no . 55501
C(3) H(2) 2.529(5) no . 55501
C(3) H(3) 3.072(6) no . 55501
C(3) H(5) 3.254(6) no . 55501
C(3) H(6) 2.672(6) no . 55501
C(3) H(7) 2.676(6) no . 55501
C(3) H(7) 3.285(6) no . 65505
C(3) H(8) 3.457(5) no . 65505
C(3) H(10) 3.373(5) no . 65501
C(3) H(11) 3.131(5) no . 55506
C(4) Cu(1) 2.909(4) yes . 55501
C(4) O(1) 2.943(5) yes . 55501
C(4) C(2) 2.486(5) yes . 55501
C(4) C(6) 2.385(5) yes . 55501
C(4) C(7) 3.071(5) yes . 55501
C(4) C(11) 3.440(5) yes . 55501
C(4) H(4) 2.024(5) no . 55501
C(4) H(5) 2.026(6) no . 55501
C(4) H(6) 2.026(6) no . 55501
C(4) H(7) 2.026(6) no . 55501
C(4) H(8) 2.972(5) no . 55501
C(5) N(1) 2.471(5) yes . 55501
C(5) C(3) 2.462(6) yes . 55501
C(5) C(6) 2.822(5) yes . 55501
C(5) C(7) 3.036(5) yes . 55501
C(5) H(4) 2.535(6) no . 55501
C(5) H(8) 2.875(6) no . 55501
C(5) H(9) 3.513(5) no . 65501
C(5) H(13) 3.152(6) no . 55505
C(5) H(17) 2.985(6) no . 55506
C(6) Cu(1) 2.901(3) yes . 55501
C(6) N(2) 3.392(4) yes . 55501
C(6) C(4) 2.385(5) yes . 55501
C(6) C(5) 2.822(5) yes . 55501
C(6) C(7) 3.267(4) yes . 55505
C(6) C(8) 2.411(4) yes . 55501
C(6) C(8) 3.222(4) yes . 55505
C(6) C(9) 2.773(5) yes . 55501
C(6) C(10) 2.397(5) yes . 55501
C(6) H(3) 3.446(5) no . 45506
C(6) H(5) 2.355(5) no . 55501
C(6) H(6) 3.440(5) no . 55501
C(6) H(7) 3.475(5) no . 55501
C(6) H(8) 2.035(4) no . 55501
C(6) H(8) 3.343(5) no . 55505
C(6) H(10) 3.254(5) no . 55501
C(6) H(11) 2.036(5) no . 55501
C(7) N(1) 2.474(4) yes . 55501
C(7) N(2) 2.446(4) yes . 55505
C(7) C(4) 3.071(5) yes . 55501
C(7) C(5) 3.036(5) yes . 55501
C(7) C(6) 3.267(4) yes . 55505
C(7) C(7) 3.134(5) yes . 55505
C(7) C(8) 3.392(5) yes . 55505
C(7) C(9) 2.385(5) yes . 55501
C(7) C(10) 2.754(5) yes . 55501
C(7) C(11) 2.395(5) yes . 55501
C(7) C(11) 3.585(5) yes . 55505
C(7) C(12) 3.240(5) yes . 55505
C(7) C(13) 3.152(5) yes . 55505
C(7) H(2) 3.390(5) no . 65505
C(7) H(5) 2.353(5) no . 55501
C(7) H(7) 3.400(5) no . 55501
C(7) H(8) 3.409(5) no . 55505
C(7) H(9) 3.244(5) no . 55501
C(7) H(11) 3.255(5) no . 55501
C(7) H(13) 2.743(5) no . 55505
C(7) H(14) 3.372(5) no . 55505
C(8) Cu(1) 2.931(3) yes . 55505
C(8) N(1) 3.286(4) yes . 55505
C(8) C(6) 2.411(4) yes . 55501
C(8) C(6) 3.222(4) yes . 55505
C(8) C(7) 3.392(5) yes . 55505
C(8) C(10) 2.397(5) yes . 55501
C(8) C(11) 2.775(5) yes . 55501
C(8) C(12) 2.779(5) yes . 55505
C(8) C(13) 2.377(5) yes . 55505
C(8) H(5) 3.264(5) no . 55501
C(8) H(8) 2.023(5) no . 55501
C(8) H(8) 3.467(5) no . 55505
C(8) H(9) 2.034(5) no . 55501
C(8) H(10) 3.253(5) no . 55501
C(8) H(13) 2.710(5) no . 55505
C(8) H(14) 2.735(5) no . 55505
C(9) Cu(1) 3.505(3) yes . 55505
C(9) N(2) 2.441(4) yes . 55505
C(9) C(6) 2.773(5) yes . 55501
C(9) C(7) 2.385(5) yes . 55501
C(9) C(11) 2.395(5) yes . 55501
C(9) C(12) 3.552(5) yes . 55505
C(9) C(13) 3.326(5) yes . 55505
C(9) H(4) 3.177(5) no . 45501
C(9) H(8) 3.243(5) no . 55501
C(9) H(8) 3.422(5) no . 55505
C(9) H(10) 2.026(5) no . 55501
C(9) H(11) 3.250(5) no . 55501
C(9) H(14) 3.131(5) no . 55505
C(9) H(18) 3.561(5) no . 55403
C(10) O(1) 3.514(4) yes . 45506
C(10) O(2) 3.453(4) yes . 45506
C(10) C(6) 2.397(5) yes . 55501
C(10) C(7) 2.754(5) yes . 55501
C(10) C(8) 2.397(5) yes . 55501
C(10) H(2) 3.243(6) no . 45501
C(10) H(3) 3.576(5) no . 45506
C(10) H(4) 2.862(5) no . 45501
C(10) H(8) 3.330(5) no . 55505
C(10) H(9) 2.027(5) no . 55501
C(10) H(11) 2.029(5) no . 55501
C(10) H(18) 3.259(6) no . 55403
C(11) Cu(1) 3.301(3) yes . 55501
C(11) O(1) 3.592(4) yes . 45506
C(11) N(1) 2.429(4) yes . 55501
C(11) C(1) 3.593(5) yes . 45506
C(11) C(2) 3.510(5) yes . 45506
C(11) C(4) 3.440(5) yes . 55501
C(11) C(7) 2.395(5) yes . 55501
C(11) C(7) 3.585(5) yes . 55505
C(11) C(8) 2.775(5) yes . 55501
C(11) C(9) 2.395(5) yes . 55501
C(11) H(2) 3.206(5) no . 45501
C(11) H(3) 2.922(5) no . 45506
C(11) H(5) 3.303(6) no . 55501
C(11) H(8) 3.252(5) no . 55501
C(11) H(8) 3.275(5) no . 55505
C(11) H(9) 3.250(5) no . 55501
C(11) H(10) 2.027(5) no . 55501
C(12) N(2) 2.457(5) yes . 55501
C(12) C(7) 3.240(5) yes . 55505
C(12) C(8) 2.779(5) yes . 55505
C(12) C(9) 3.552(5) yes . 55505
C(12) C(14) 2.464(6) yes . 55501
C(12) H(1) 3.096(6) no . 45501
C(12) H(5) 3.235(6) no . 55505
C(12) H(8) 3.277(5) no . 55505
C(12) H(9) 3.462(5) no . 45504
C(12) H(15) 2.535(6) no . 55501
C(12) H(17) 3.509(6) no . 54507
C(13) Cu(1) 2.897(4) yes . 55501
C(13) O(2) 2.942(4) yes . 55501
C(13) C(1) 3.570(5) yes . 45501
C(13) C(7) 3.152(5) yes . 55505
C(13) C(8) 2.377(5) yes . 55505
C(13) C(9) 3.326(5) yes . 55505
C(13) C(15) 2.485(5) yes . 55501
C(13) H(1) 2.919(5) no . 45501
C(13) H(2) 3.392(5) no . 45501
C(13) H(8) 3.128(5) no . 55505
C(13) H(9) 3.417(5) no . 55505
C(13) H(12) 2.026(6) no . 55501
C(13) H(12) 3.439(6) no . 55508
C(13) H(13) 2.026(6) no . 55501
C(13) H(14) 2.026(5) no . 55501
C(13) H(15) 2.020(5) no . 55501
C(14) Cu(1) 3.205(4) yes . 55501
C(14) O(1) 3.349(4) yes . 45508
C(14) O(2) 2.342(5) yes . 55501
C(14) N(2) 2.412(4) yes . 55501
C(14) C(12) 2.464(6) yes . 55501
C(14) C(16) 2.484(5) yes . 55501
C(14) H(1) 3.097(5) no . 45501
C(14) H(1) 3.266(6) no . 45508
C(14) H(12) 2.458(6) no . 55501
C(14) H(13) 3.075(6) no . 55501
C(14) H(14) 3.073(6) no . 55501
C(14) H(16) 3.085(6) no . 55501
C(14) H(17) 3.085(5) no . 55501
C(14) H(18) 2.513(5) no . 55501
C(15) Cu(1) 2.846(4) yes . 55501
C(15) N(2) 2.968(4) yes . 55501
C(15) C(13) 2.485(5) yes . 55501
C(15) H(1) 3.511(6) no . 45508
C(15) H(6) 3.219(6) no . 45506
C(15) H(15) 1.985(5) no . 55501
C(15) H(15) 3.451(5) no . 55508
C(15) H(16) 2.030(5) no . 55501
C(15) H(17) 2.030(5) no . 55501
C(15) H(18) 2.030(6) no . 55501
C(16) O(2) 2.357(5) yes . 55501
C(16) C(14) 2.484(5) yes . 55501
C(16) H(1) 3.588(6) no . 45508
C(16) H(3) 3.274(6) no . 45508
C(16) H(6) 3.022(6) no . 45506
C(16) H(14) 3.188(6) no . 55507
C(16) H(15) 2.576(6) no . 55501
H(1) O(1) 2.588(4) no . 55501
H(1) N(2) 3.486(5) no . 65501
H(1) C(2) 2.034(5) no . 55501
H(1) C(3) 3.105(6) no . 55501
H(1) C(12) 3.096(6) no . 65501
H(1) C(13) 2.919(5) no . 65501
H(1) C(14) 3.097(5) no . 65501
H(1) C(14) 3.266(6) no . 55508
H(1) C(15) 3.511(6) no . 55508
H(1) C(16) 3.588(6) no . 55508
H(2) O(1) 3.127(4) no . 55501
H(2) N(2) 3.373(5) no . 65501
H(2) C(2) 2.034(5) no . 55501
H(2) C(3) 2.529(5) no . 55501
H(2) C(7) 3.390(5) no . 65505
H(2) C(10) 3.243(6) no . 65501
H(2) C(11) 3.206(5) no . 65501
H(2) C(13) 3.392(5) no . 65501
H(3) O(1) 2.579(5) no . 55501
H(3) C(2) 2.034(5) no . 55501
H(3) C(3) 3.072(6) no . 55501
H(3) C(6) 3.446(5) no . 55506
H(3) C(10) 3.576(5) no . 55506
H(3) C(11) 2.922(5) no . 55506
H(3) C(16) 3.274(6) no . 55508
H(4) O(1) 3.141(5) no . 55501
H(4) N(1) 3.222(5) no . 55501
H(4) C(1) 2.585(6) no . 55501
H(4) C(2) 1.972(6) no . 55501
H(4) C(4) 2.024(5) no . 55501
H(4) C(5) 2.535(6) no . 55501
H(4) C(9) 3.177(5) no . 65501
H(4) C(10) 2.862(5) no . 65501
H(5) N(1) 2.526(5) no . 55501
H(5) C(3) 3.254(6) no . 55501
H(5) C(4) 2.026(6) no . 55501
H(5) C(6) 2.355(5) no . 55501
H(5) C(7) 2.353(5) no . 55501
H(5) C(8) 3.264(5) no . 55501
H(5) C(11) 3.303(6) no . 55501
H(5) C(12) 3.235(6) no . 55505
H(6) O(2) 3.161(5) no . 55506
H(6) N(1) 3.055(5) no . 55501
H(6) C(3) 2.672(6) no . 55501
H(6) C(4) 2.026(6) no . 55501
H(6) C(6) 3.440(5) no . 55501
H(6) C(15) 3.219(6) no . 55506
H(6) C(16) 3.022(6) no . 55506
H(7) N(1) 3.079(5) no . 55501
H(7) C(2) 3.340(6) no . 65505
H(7) C(3) 2.676(6) no . 55501
H(7) C(3) 3.285(6) no . 65505
H(7) C(4) 2.026(6) no . 55501
H(7) C(6) 3.475(5) no . 55501
H(7) C(7) 3.400(5) no . 55501
H(8) N(1) 2.652(4) no . 55501
H(8) N(2) 2.613(4) no . 55505
H(8) C(1) 3.103(5) no . 65505
H(8) C(2) 3.553(5) no . 65505
H(8) C(3) 3.457(5) no . 65505
H(8) C(4) 2.972(5) no . 55501
H(8) C(5) 2.875(6) no . 55501
H(8) C(6) 2.035(4) no . 55501
H(8) C(6) 3.343(5) no . 55505
H(8) C(7) 3.409(5) no . 55505
H(8) C(8) 2.023(5) no . 55501
H(8) C(8) 3.467(5) no . 55505
H(8) C(9) 3.243(5) no . 55501
H(8) C(9) 3.422(5) no . 55505
H(8) C(10) 3.330(5) no . 55505
H(8) C(11) 3.252(5) no . 55501
H(8) C(11) 3.275(5) no . 55505
H(8) C(12) 3.277(5) no . 55505
H(8) C(13) 3.128(5) no . 55505
H(9) Cu(1) 3.358(3) no . 55505
H(9) N(2) 2.609(4) no . 55505
H(9) C(5) 3.513(5) no . 45501
H(9) C(7) 3.244(5) no . 55501
H(9) C(8) 2.034(5) no . 55501
H(9) C(10) 2.027(5) no . 55501
H(9) C(11) 3.250(5) no . 55501
H(9) C(12) 3.462(5) no . 45404
H(9) C(13) 3.417(5) no . 55505
H(10) Cu(1) 3.327(3) no . 45506
H(10) O(1) 2.980(4) no . 45506
H(10) O(2) 2.576(4) no . 45506
H(10) C(2) 3.594(5) no . 45506
H(10) C(3) 3.373(5) no . 45501
H(10) C(6) 3.254(5) no . 55501
H(10) C(8) 3.253(5) no . 55501
H(10) C(9) 2.026(5) no . 55501
H(10) C(11) 2.027(5) no . 55501
H(11) Cu(1) 3.023(3) no . 55501
H(11) O(1) 3.148(4) no . 45506
H(11) N(1) 2.590(4) no . 55501
H(11) C(1) 3.085(5) no . 45506
H(11) C(2) 2.834(5) no . 45506
H(11) C(3) 3.131(5) no . 45506
H(11) C(6) 2.036(5) no . 55501
H(11) C(7) 3.255(5) no . 55501
H(11) C(9) 3.250(5) no . 55501
H(11) C(10) 2.029(5) no . 55501
H(12) Cu(1) 3.424(4) no . 45508
H(12) O(1) 3.270(5) no . 45508
H(12) N(2) 3.220(5) no . 55501
H(12) N(2) 3.347(5) no . 45508
H(12) C(13) 2.026(6) no . 55501
H(12) C(13) 3.439(6) no . 45508
H(12) C(14) 2.458(6) no . 55501
H(13) N(2) 2.704(5) no . 55501
H(13) C(1) 3.497(6) no . 45501
H(13) C(5) 3.152(6) no . 55505
H(13) C(7) 2.743(5) no . 55505
H(13) C(8) 2.710(5) no . 55505
H(13) C(13) 2.026(6) no . 55501
H(13) C(14) 3.075(6) no . 55501
H(14) N(2) 2.697(5) no . 55501
H(14) C(7) 3.372(5) no . 55505
H(14) C(8) 2.735(5) no . 55505
H(14) C(9) 3.131(5) no . 55505
H(14) C(13) 2.026(5) no . 55501
H(14) C(14) 3.073(6) no . 55501
H(14) C(16) 3.188(6) no . 54507
H(15) Cu(1) 3.468(4) no . 45508
H(15) O(1) 2.492(4) no . 45508
H(15) O(2) 3.154(5) no . 55501
H(15) O(2) 3.189(5) no . 45508
H(15) N(2) 3.228(4) no . 55501
H(15) C(1) 3.484(6) no . 45508
H(15) C(2) 3.368(5) no . 45508
H(15) C(12) 2.535(6) no . 55501
H(15) C(13) 2.020(5) no . 55501
H(15) C(15) 1.985(5) no . 55501
H(15) C(15) 3.451(5) no . 45508
H(15) C(16) 2.576(6) no . 55501
H(16) O(2) 2.595(5) no . 55501
H(16) C(1) 3.581(6) no . 45508
H(16) C(14) 3.085(6) no . 55501
H(16) C(15) 2.030(5) no . 55501
H(17) O(2) 2.596(5) no . 55501
H(17) C(5) 2.985(6) no . 45506
H(17) C(12) 3.509(6) no . 55507
H(17) C(14) 3.085(5) no . 55501
H(17) C(15) 2.030(5) no . 55501
H(18) O(1) 3.081(5) no . 45508
H(18) O(2) 3.133(5) no . 55501
H(18) O(2) 3.538(5) no . 45508
H(18) C(1) 3.416(6) no . 45508
H(18) C(9) 3.561(5) no . 55503
H(18) C(10) 3.259(6) no . 55503
H(18) C(14) 2.513(5) no . 55501
H(18) C(15) 2.030(6) no . 55501

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================