Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Enrique Garcia-Espana'
_publ_contact_author_address     
;
Institute of Molecular Sciences, Department of Inorganic Chemistry
University of Valencia
Apdo. Correos 22085
Valencia
46071
SPAIN
;

_publ_contact_author_email       ENRIQUE.GARCIA-ES@UV.ES

_publ_section_title              
;
Imidazolate Bridged Cu(II)-Cu(II) and Cu(II)-Zn(II)
Complexes of a Terpyridinophane Azamacrocycle. A Solution and Solid
State Study
;
_publ_requested_category         FM
loop_
_publ_author_name
'Enrique Garcia-Espana'
'Salvador Blasco'
'Antonio Domenech'
'Pablo Gavina'
'Hermas R. Jimenez'
;
J.Latorre
;
'Francesc Lloret'
'Conxa Soriano'
'Sergio Tatay'
'Begona Verdejo'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 649152'

_audit_creation_date             2007-07-04T19:14:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
?
;
_chemical_name_common            tpyimi
_chemical_formula_sum            'C32 H46 Br Cu2 F6 N10 O10 S2'
_chemical_formula_weight         1115.9

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

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

_cell_length_a                   8.8330(3)
_cell_length_b                   14.9500(5)
_cell_length_c                   18.2850(8)
_cell_angle_alpha                67.1910(11)
_cell_angle_beta                 81.0600(13)
_cell_angle_gamma                78.565(2)
_cell_volume                     2173.34(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5339
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

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

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1134
_exptl_special_details           
;
?
;

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

_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_T_max  0.8186

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.102978
_diffrn_orient_matrix_ub_12      0.29768E-2
_diffrn_orient_matrix_ub_13      -0.318645E-1
_diffrn_orient_matrix_ub_21      -0.532883E-1
_diffrn_orient_matrix_ub_22      0.30141E-1
_diffrn_orient_matrix_ub_23      -0.503113E-1
_diffrn_orient_matrix_ub_31      0.1432E-3
_diffrn_orient_matrix_ub_32      0.668711E-1
_diffrn_orient_matrix_ub_33      0.7E-6
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_number            13417
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_full        27.39
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_reflns_number_total             9320
_reflns_number_gt                5355
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# 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^)+(0.1469P)^2^+2.2990P] 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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef       0.0100(16)
_refine_ls_number_reflns         9320
_refine_ls_number_parameters     575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.083
_refine_ls_wR_factor_ref         0.2642
_refine_ls_wR_factor_gt          0.2143
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.135
_refine_ls_shift/su_mean         0.006
_refine_diff_density_max         1.292
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.186

#----------------------------------------------------------------------------#
# 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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 '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 0.71850(9) 0.71565(5) 0.34459(5) 0.0365(3) Uani 1 1 d . . .
Cu2 Cu 0.72000(10) 1.13811(6) 0.15852(5) 0.0412(3) Uani 1 1 d . . .
Br1 Br 0.60364(10) 0.66520(6) 0.50023(5) 0.0589(3) Uani 1 1 d . . .
S1 S 0.3583(3) 0.30476(19) 0.23439(17) 0.0779(8) Uani 1 1 d . . .
S2 S 1.1461(3) 1.2447(2) -0.10011(15) 0.0716(7) Uani 1 1 d . . .
N1 N 0.5421(6) 0.6942(4) 0.2971(4) 0.0374(13) Uani 1 1 d . . .
N2 N 0.7893(6) 0.5814(4) 0.3504(3) 0.0372(13) Uani 1 1 d . . .
N3 N 0.9367(6) 0.6958(4) 0.3755(4) 0.0392(14) Uani 1 1 d . . .
N4 N 1.1838(8) 0.9135(5) 0.3728(4) 0.0573(18) Uani 1 1 d . . .
H4 H 1.2384 0.9267 0.321 0.069 Uiso 1 1 d R . .
N5 N 0.8365(8) 1.1623(6) 0.2356(5) 0.064(2) Uani 1 1 d . . .
H5C H 0.7653 1.1799 0.2712 0.076 Uiso 1 1 calc R . .
N6 N 0.7903(7) 1.2615(4) 0.0795(4) 0.0513(17) Uani 1 1 d . . .
H6C H 0.8811 1.2424 0.0545 0.062 Uiso 1 1 calc R . .
N7 N 0.5609(7) 1.1629(4) 0.0788(4) 0.0456(15) Uani 1 1 d . . .
H7E H 0.4743 1.1981 0.0942 0.055 Uiso 1 1 calc R . .
N8 N 0.1933(6) 0.9224(4) 0.1802(4) 0.0426(14) Uani 1 1 d . . .
H8 H 0.1342 0.9641 0.2067 0.051 Uiso 1 1 d R . .
N9 N 0.6695(6) 0.8586(4) 0.3132(4) 0.0360(13) Uani 1 1 d . . .
N10 N 0.6593(7) 1.0173(4) 0.2382(3) 0.0407(14) Uani 1 1 d . . .
C1 C 1.2156(10) 0.8146(6) 0.4339(6) 0.059(2) Uani 1 1 d . . .
H1A H 1.1724 0.8194 0.484 0.07 Uiso 1 1 d R . .
H1B H 1.3257 0.7949 0.4348 0.07 Uiso 1 1 d R . .
C2 C 1.0669(12) 0.9764(8) 0.4046(8) 0.084(3) Uani 1 1 d . . .
H2A H 0.9758 0.9454 0.4251 0.101 Uiso 1 1 d R . .
H2B H 1.1079 0.9845 0.4469 0.101 Uiso 1 1 d R . .
C3 C 1.0178(13) 1.0738(9) 0.3480(7) 0.084(3) Uani 1 1 d . . .
H3A H 0.9416 1.1096 0.3741 0.101 Uiso 1 1 d R . .
H3B H 1.1059 1.1078 0.3272 0.101 Uiso 1 1 d R . .
C4 C 0.9517(12) 1.0682(6) 0.2843(6) 0.069(3) Uani 1 1 d . . .
H4A H 0.8973 1.0127 0.3077 0.083 Uiso 1 1 d R . .
H4B H 1.037 1.055 0.2486 0.083 Uiso 1 1 d R . .
C5 C 0.9225(13) 1.2464(8) 0.1898(6) 0.078(3) Uani 1 1 d . . .
H5A H 0.937 1.278 0.2244 0.094 Uiso 1 1 d R . .
H5B H 1.0217 1.2225 0.1687 0.094 Uiso 1 1 d R . .
C6 C 0.8306(12) 1.3174(7) 0.1237(7) 0.074(3) Uani 1 1 d . . .
H6A H 0.8891 1.3675 0.0881 0.088 Uiso 1 1 d R . .
H6B H 0.7365 1.3474 0.1445 0.088 Uiso 1 1 d R . .
C7 C 0.6818(10) 1.3103(6) 0.0174(6) 0.064(3) Uani 1 1 d . . .
H7A H 0.5948 1.3464 0.0376 0.077 Uiso 1 1 d R . .
H7B H 0.7309 1.3543 -0.0297 0.077 Uiso 1 1 d R . .
C8 C 0.6252(10) 1.2318(7) 0.0008(5) 0.064(3) Uani 1 1 d . . .
H8A H 0.7099 1.1957 -0.0208 0.077 Uiso 1 1 d R . .
H8B H 0.5458 1.2595 -0.0355 0.077 Uiso 1 1 d R . .
C9 C 0.5081(8) 1.0809(6) 0.0692(5) 0.0479(19) Uani 1 1 d . . .
H9A H 0.4787 1.1025 0.0159 0.057 Uiso 1 1 d R . .
H9B H 0.5918 1.0271 0.0775 0.057 Uiso 1 1 d R . .
C10 C 0.3692(8) 1.0466(6) 0.1281(5) 0.0481(18) Uani 1 1 d . . .
H10A H 0.2826 1.0987 0.118 0.058 Uiso 1 1 d R . .
H10B H 0.396 1.0279 0.1815 0.058 Uiso 1 1 d R . .
C11 C 0.3233(8) 0.9600(6) 0.1195(5) 0.0461(18) Uani 1 1 d . . .
H11A H 0.4106 0.9085 0.1267 0.055 Uiso 1 1 d R . .
H11B H 0.2894 0.9788 0.0674 0.055 Uiso 1 1 d R . .
C12 C 0.1775(8) 0.8222(6) 0.1926(5) 0.0456(18) Uani 1 1 d . . .
H12A H 0.0845 0.8045 0.2259 0.055 Uiso 1 1 d R . .
H12B H 0.1722 0.8191 0.1416 0.055 Uiso 1 1 d R . .
C13 C 0.4221(8) 0.7613(5) 0.2649(5) 0.0414(17) Uani 1 1 d . . .
H13 H 0.4115 0.8265 0.2647 0.05 Uiso 1 1 d R . .
C14 C 0.3102(8) 0.7432(5) 0.2297(4) 0.0407(16) Uani 1 1 d . . .
C15 C 0.3206(9) 0.6481(6) 0.2318(5) 0.0480(18) Uani 1 1 d . . .
H15 H 0.244 0.6329 0.2082 0.058 Uiso 1 1 d R . .
C16 C 0.4408(9) 0.5775(6) 0.2664(5) 0.0484(18) Uani 1 1 d . . .
H16 H 0.4482 0.5112 0.2695 0.058 Uiso 1 1 d R . .
C17 C 0.5523(8) 0.6020(5) 0.2973(4) 0.0396(16) Uani 1 1 d . . .
C18 C 0.6973(9) 0.5364(5) 0.3297(5) 0.0456(18) Uani 1 1 d . . .
C19 C 0.7423(10) 0.4411(5) 0.3334(5) 0.052(2) Uani 1 1 d . . .
H19 H 0.6743 0.4104 0.3176 0.062 Uiso 1 1 d R . .
C20 C 0.8868(10) 0.3951(6) 0.3587(6) 0.060(2) Uani 1 1 d . . .
H20 H 0.9225 0.3279 0.3644 0.072 Uiso 1 1 d R . .
C21 C 0.9849(10) 0.4427(6) 0.3778(5) 0.054(2) Uani 1 1 d . . .
H21 H 1.0877 0.4117 0.3923 0.065 Uiso 1 1 d R . .
C22 C 0.9299(8) 0.5385(5) 0.3742(4) 0.0435(18) Uani 1 1 d . . .
C23 C 1.0140(7) 0.6021(5) 0.3929(4) 0.0411(17) Uani 1 1 d . . .
C24 C 1.1540(8) 0.5742(6) 0.4254(5) 0.048(2) Uani 1 1 d . . .
H24 H 1.2054 0.5076 0.4392 0.058 Uiso 1 1 d R . .
C25 C 1.2188(8) 0.6431(6) 0.4392(5) 0.0463(19) Uani 1 1 d . . .
H25 H 1.3171 0.6246 0.4613 0.056 Uiso 1 1 d R . .
C26 C 1.1444(8) 0.7376(6) 0.4206(5) 0.0452(18) Uani 1 1 d . . .
C27 C 1.0037(8) 0.7606(5) 0.3890(4) 0.0409(17) Uani 1 1 d . . .
H27 H 0.9531 0.8272 0.376 0.049 Uiso 1 1 d R . .
C28 C 0.7114(8) 0.9262(5) 0.2420(4) 0.0384(16) Uani 1 1 d . . .
H28 H 0.7723 0.9153 0.1971 0.046 Uiso 1 1 d R . .
C29 C 0.5851(7) 0.9106(5) 0.3566(4) 0.0380(16) Uani 1 1 d . . .
H29 H 0.5438 0.8764 0.4099 0.046 Uiso 1 1 d R . .
C30 C 0.5770(8) 1.0078(5) 0.3114(4) 0.0409(16) Uani 1 1 d . . .
H30 H 0.5278 1.0657 0.3215 0.049 Uiso 1 1 d R . .
C31 C 1.1778(12) 1.3449(9) -0.0760(7) 0.080(3) Uani 1 1 d . . .
C32 C 0.2753(16) 0.4142(8) 0.1613(8) 0.088(3) Uani 1 1 d . . .
F1 F 0.1662(15) 0.4025(8) 0.1281(8) 0.199(6) Uani 1 1 d . . .
F2 F 0.1997(13) 0.4784(7) 0.1891(7) 0.169(4) Uani 1 1 d . . .
F3 F 0.3724(13) 0.4585(7) 0.1108(8) 0.211(7) Uani 1 1 d . . .
F4 F 1.2222(11) 1.3097(7) -0.0025(5) 0.139(3) Uani 1 1 d . . .
F5 F 1.2801(12) 1.3937(8) -0.1234(6) 0.158(4) Uani 1 1 d . . .
F6 F 1.0503(10) 1.4050(6) -0.0692(7) 0.146(4) Uani 1 1 d . . .
O1 O 0.4451(17) 0.2504(7) 0.1983(7) 0.189(7) Uani 1 1 d . . .
O2 O 0.2353(9) 0.2697(7) 0.2909(5) 0.111(3) Uani 1 1 d . . .
O3 O 0.4608(15) 0.3442(9) 0.2686(9) 0.175(6) Uani 1 1 d . . .
O4 O 1.0261(9) 1.2037(6) -0.0430(5) 0.097(3) Uani 1 1 d . . .
O5 O 1.2905(9) 1.1878(9) -0.0967(7) 0.131(4) Uani 1 1 d . . .
O6 O 1.1041(12) 1.2889(8) -0.1807(5) 0.127(4) Uani 1 1 d . . .
O7 O 0.2143(11) 0.1854(6) 0.4564(5) 0.107(3) Uani 1 1 d . . .
H7C H 0.1112 0.1985 0.4811 0.129 Uiso 1 1 calc R . .
H7D H 0.2693 0.1253 0.4921 0.129 Uiso 1 1 calc R . .
O8 O 0.6525(13) 0.2031(8) 0.3816(7) 0.139(4) Uani 1 1 d . . .
H8C H 0.5532 0.2075 0.4123 0.167 Uiso 1 1 calc R . .
H8D H 0.7194 0.1452 0.4127 0.167 Uiso 1 1 calc R . .
O9 O 0.3615(17) 0.9886(8) 0.4950(7) 0.159(4) Uani 1 1 d . . .
H9C H 0.2625 1.0211 0.5105 0.19 Uiso 1 1 calc R . .
H9D H 0.3971 0.9317 0.5405 0.19 Uiso 1 1 calc R . .
O10 O 0.9336(7) 1.0493(5) 0.1004(4) 0.0630(19) Uani 1 1 d . . .
H10C H 0.995(12) 1.015(8) 0.123(7) 0.076 Uiso 1 1 d . . .
H10D H 0.960(12) 1.071(8) 0.059(7) 0.076 Uiso 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
Cu1 0.0355(4) 0.0256(4) 0.0467(6) -0.0107(4) -0.0090(4) -0.0020(3)
Cu2 0.0490(5) 0.0307(5) 0.0381(5) -0.0054(4) -0.0042(4) -0.0082(4)
Br1 0.0567(5) 0.0539(5) 0.0561(6) -0.0118(4) -0.0084(4) -0.0007(4)
S1 0.0824(16) 0.0555(14) 0.0678(17) -0.0075(12) 0.0058(13) 0.0108(12)
S2 0.0595(13) 0.0880(18) 0.0560(15) -0.0124(13) -0.0022(11) -0.0177(12)
N1 0.041(3) 0.030(3) 0.044(3) -0.016(3) -0.004(3) -0.007(2)
N2 0.042(3) 0.027(3) 0.038(3) -0.010(2) -0.002(3) -0.004(2)
N3 0.038(3) 0.034(3) 0.040(3) -0.009(3) -0.005(3) -0.002(2)
N4 0.057(4) 0.060(4) 0.053(4) -0.018(4) -0.006(3) -0.012(3)
N5 0.065(4) 0.071(5) 0.059(5) -0.021(4) 0.004(4) -0.033(4)
N6 0.054(4) 0.036(3) 0.053(4) -0.006(3) 0.001(3) -0.008(3)
N7 0.040(3) 0.045(3) 0.039(4) -0.005(3) 0.002(3) -0.006(3)
N8 0.037(3) 0.043(3) 0.046(4) -0.017(3) -0.004(3) 0.000(2)
N9 0.037(3) 0.026(3) 0.043(3) -0.009(2) -0.009(2) -0.004(2)
N10 0.054(3) 0.032(3) 0.031(3) -0.006(2) -0.003(3) -0.008(3)
C1 0.052(4) 0.051(5) 0.065(6) -0.007(4) -0.022(4) -0.005(4)
C2 0.078(7) 0.072(7) 0.109(9) -0.043(7) -0.006(6) -0.004(5)
C3 0.074(6) 0.085(8) 0.089(8) -0.029(6) -0.012(6) -0.004(6)
C4 0.096(7) 0.043(5) 0.069(6) -0.025(4) -0.009(5) 0.001(5)
C5 0.091(7) 0.091(8) 0.067(7) -0.036(6) 0.004(6) -0.040(6)
C6 0.082(6) 0.049(5) 0.095(8) -0.030(5) 0.009(6) -0.026(5)
C7 0.061(5) 0.047(5) 0.062(6) 0.007(4) -0.007(4) -0.014(4)
C8 0.056(5) 0.079(6) 0.037(5) 0.004(4) -0.009(4) -0.017(4)
C9 0.041(4) 0.066(5) 0.038(4) -0.021(4) 0.001(3) -0.008(3)
C10 0.040(4) 0.062(5) 0.049(5) -0.026(4) -0.002(3) -0.012(3)
C11 0.036(4) 0.059(5) 0.042(4) -0.020(4) -0.005(3) 0.001(3)
C12 0.032(3) 0.057(5) 0.052(5) -0.024(4) -0.008(3) -0.007(3)
C13 0.041(4) 0.036(4) 0.048(4) -0.016(3) -0.009(3) -0.003(3)
C14 0.038(4) 0.049(4) 0.037(4) -0.018(3) -0.006(3) -0.006(3)
C15 0.052(4) 0.050(4) 0.054(5) -0.025(4) -0.009(4) -0.017(3)
C16 0.053(4) 0.042(4) 0.056(5) -0.022(4) -0.005(4) -0.012(3)
C17 0.053(4) 0.036(4) 0.037(4) -0.022(3) 0.003(3) -0.011(3)
C18 0.054(4) 0.032(4) 0.047(5) -0.013(3) 0.003(3) -0.009(3)
C19 0.072(5) 0.034(4) 0.052(5) -0.018(4) -0.008(4) -0.008(4)
C20 0.073(5) 0.037(4) 0.066(6) -0.019(4) -0.009(5) 0.003(4)
C21 0.059(5) 0.037(4) 0.056(5) -0.012(4) -0.006(4) 0.008(3)
C22 0.042(4) 0.038(4) 0.038(4) -0.007(3) 0.007(3) -0.001(3)
C23 0.033(3) 0.039(4) 0.038(4) -0.005(3) 0.004(3) -0.002(3)
C24 0.040(4) 0.040(4) 0.046(5) -0.003(3) -0.002(3) 0.006(3)
C25 0.035(4) 0.053(4) 0.040(4) -0.006(3) -0.007(3) -0.002(3)
C26 0.042(4) 0.050(4) 0.039(4) -0.009(3) -0.008(3) -0.006(3)
C27 0.036(3) 0.037(4) 0.047(4) -0.011(3) -0.009(3) -0.004(3)
C28 0.045(4) 0.029(3) 0.034(4) -0.005(3) -0.001(3) -0.003(3)
C29 0.038(3) 0.034(3) 0.040(4) -0.012(3) -0.003(3) -0.004(3)
C30 0.044(4) 0.031(3) 0.045(4) -0.014(3) 0.002(3) -0.004(3)
C31 0.058(6) 0.107(9) 0.078(8) -0.036(7) 0.000(5) -0.023(6)
C32 0.118(9) 0.048(6) 0.105(10) -0.036(6) -0.031(8) -0.001(6)
F1 0.237(11) 0.132(8) 0.222(13) 0.000(8) -0.153(11) -0.049(8)
F2 0.219(11) 0.100(6) 0.197(11) -0.077(7) -0.079(9) 0.052(7)
F3 0.180(9) 0.100(7) 0.203(11) 0.075(7) 0.025(9) 0.011(6)
F4 0.169(8) 0.171(9) 0.104(6) -0.074(6) -0.043(6) -0.013(6)
F5 0.164(8) 0.214(10) 0.145(8) -0.094(8) 0.050(7) -0.130(8)
F6 0.119(6) 0.081(5) 0.215(11) -0.040(6) -0.017(6) 0.007(4)
O1 0.281(15) 0.080(6) 0.109(8) 0.000(6) 0.041(9) 0.072(8)
O2 0.089(5) 0.138(8) 0.075(6) -0.009(5) 0.010(4) -0.024(5)
O3 0.172(10) 0.133(10) 0.229(15) -0.040(10) -0.120(10) -0.023(8)
O4 0.109(6) 0.091(5) 0.075(5) -0.018(4) 0.028(4) -0.033(5)
O5 0.074(5) 0.177(10) 0.168(10) -0.113(9) -0.012(5) 0.026(5)
O6 0.157(8) 0.160(9) 0.065(5) -0.003(5) -0.035(5) -0.088(7)
O7 0.141(7) 0.106(6) 0.079(6) -0.030(5) 0.002(5) -0.047(6)
O8 0.146(9) 0.124(8) 0.155(10) -0.054(7) -0.038(8) -0.012(7)
O9 0.234(12) 0.125(9) 0.115(8) -0.051(7) -0.032(9) 0.004(9)
O10 0.046(3) 0.057(4) 0.057(4) 0.000(3) 0.002(3) 0.008(3)

#----------------------------------------------------------------------------#
# 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 N2 1.946(5) . ?
Cu1 N9 1.961(5) . ?
Cu1 N3 2.026(6) . ?
Cu1 N1 2.029(6) . ?
Cu1 Br1 2.7275(13) . ?
Cu2 N10 1.943(5) . ?
Cu2 N6 1.997(6) . ?
Cu2 N5 2.043(8) . ?
Cu2 N7 2.060(7) . ?
Cu2 O10 2.435(6) . ?
S1 O1 1.302(10) . ?
S1 O2 1.407(8) . ?
S1 O3 1.494(12) . ?
S1 C32 1.771(12) . ?
S2 O5 1.381(8) . ?
S2 O4 1.417(7) . ?
S2 O6 1.437(9) . ?
S2 C31 1.797(13) . ?
N1 C13 1.338(9) . ?
N1 C17 1.362(9) . ?
N2 C18 1.328(10) . ?
N2 C22 1.334(9) . ?
N3 C27 1.343(9) . ?
N3 C23 1.368(9) . ?
N4 C2 1.464(13) . ?
N4 C1 1.470(10) . ?
N4 H4 0.9599 . ?
N5 C5 1.491(11) . ?
N5 C4 1.598(12) . ?
N5 H5C 0.91 . ?
N6 C7 1.469(11) . ?
N6 C6 1.486(12) . ?
N6 H6C 0.91 . ?
N7 C9 1.474(10) . ?
N7 C8 1.503(9) . ?
N7 H7E 0.91 . ?
N8 C12 1.458(10) . ?
N8 C11 1.497(9) . ?
N8 H8 0.96 . ?
N9 C28 1.353(8) . ?
N9 C29 1.363(9) . ?
N10 C28 1.326(9) . ?
N10 C30 1.390(9) . ?
C1 C26 1.526(12) . ?
C1 H1A 0.96 . ?
C1 H1B 0.9599 . ?
C2 C3 1.449(15) . ?
C2 H2A 0.9601 . ?
C2 H2B 0.96 . ?
C3 C4 1.418(15) . ?
C3 H3A 0.96 . ?
C3 H3B 0.9601 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C5 C6 1.489(15) . ?
C5 H5A 0.9599 . ?
C5 H5B 0.9599 . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9601 . ?
C7 C8 1.507(14) . ?
C7 H7A 0.9599 . ?
C7 H7B 0.96 . ?
C8 H8A 0.9599 . ?
C8 H8B 0.9599 . ?
C9 C10 1.529(10) . ?
C9 H9A 0.9601 . ?
C9 H9B 0.96 . ?
C10 C11 1.501(11) . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9601 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C12 C14 1.519(10) . ?
C12 H12A 0.96 . ?
C12 H12B 0.9599 . ?
C13 C14 1.379(10) . ?
C13 H13 0.96 . ?
C14 C15 1.393(10) . ?
C15 C16 1.374(11) . ?
C15 H15 0.9601 . ?
C16 C17 1.378(11) . ?
C16 H16 0.96 . ?
C17 C18 1.497(11) . ?
C18 C19 1.380(10) . ?
C19 C20 1.380(12) . ?
C19 H19 0.96 . ?
C20 C21 1.383(13) . ?
C20 H20 0.9599 . ?
C21 C22 1.397(11) . ?
C21 H21 0.96 . ?
C22 C23 1.478(11) . ?
C23 C24 1.375(10) . ?
C24 C25 1.390(12) . ?
C24 H24 0.9599 . ?
C25 C26 1.369(11) . ?
C25 H25 0.9599 . ?
C26 C27 1.378(10) . ?
C27 H27 0.9599 . ?
C28 H28 0.9601 . ?
C29 C30 1.359(9) . ?
C29 H29 0.9601 . ?
C30 H30 0.96 . ?
C31 F5 1.276(12) . ?
C31 F6 1.317(13) . ?
C31 F4 1.332(13) . ?
C32 F3 1.238(15) . ?
C32 F2 1.282(14) . ?
C32 F1 1.289(14) . ?
O7 H7C 0.97 . ?
O7 H7D 0.97 . ?
O8 H8C 0.97 . ?
O8 H8D 0.97 . ?
O9 H9C 0.97 . ?
O9 H9D 0.97 . ?
O10 H10C 0.72(11) . ?
O10 H10D 0.72(11) . ?

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
N2 Cu1 N9 166.6(2) . . ?
N2 Cu1 N3 79.9(2) . . ?
N9 Cu1 N3 99.1(2) . . ?
N2 Cu1 N1 79.6(2) . . ?
N9 Cu1 N1 98.6(2) . . ?
N3 Cu1 N1 157.4(2) . . ?
N2 Cu1 Br1 95.35(17) . . ?
N9 Cu1 Br1 98.05(18) . . ?
N3 Cu1 Br1 90.85(17) . . ?
N1 Cu1 Br1 100.42(17) . . ?
N10 Cu2 N6 177.4(3) . . ?
N10 Cu2 N5 93.3(3) . . ?
N6 Cu2 N5 84.4(3) . . ?
N10 Cu2 N7 97.8(2) . . ?
N6 Cu2 N7 84.8(3) . . ?
N5 Cu2 N7 159.2(3) . . ?
N10 Cu2 O10 92.2(2) . . ?
N6 Cu2 O10 87.1(3) . . ?
N5 Cu2 O10 99.3(3) . . ?
N7 Cu2 O10 97.9(3) . . ?
O1 S1 O2 121.3(8) . . ?
O1 S1 O3 108.6(10) . . ?
O2 S1 O3 110.0(8) . . ?
O1 S1 C32 108.3(7) . . ?
O2 S1 C32 105.9(6) . . ?
O3 S1 C32 100.8(6) . . ?
O5 S2 O4 117.5(7) . . ?
O5 S2 O6 110.4(7) . . ?
O4 S2 O6 114.5(6) . . ?
O5 S2 C31 103.5(6) . . ?
O4 S2 C31 104.3(5) . . ?
O6 S2 C31 105.0(6) . . ?
C13 N1 C17 118.3(6) . . ?
C13 N1 Cu1 126.6(5) . . ?
C17 N1 Cu1 115.1(5) . . ?
C18 N2 C22 122.5(6) . . ?
C18 N2 Cu1 119.1(5) . . ?
C22 N2 Cu1 118.4(5) . . ?
C27 N3 C23 118.1(6) . . ?
C27 N3 Cu1 127.0(5) . . ?
C23 N3 Cu1 114.4(5) . . ?
C2 N4 C1 110.6(8) . . ?
C2 N4 H4 130.8 . . ?
C1 N4 H4 118.6 . . ?
C5 N5 C4 110.6(7) . . ?
C5 N5 Cu2 108.5(6) . . ?
C4 N5 Cu2 113.5(6) . . ?
C5 N5 H5C 108 . . ?
C4 N5 H5C 108 . . ?
Cu2 N5 H5C 108 . . ?
C7 N6 C6 119.6(7) . . ?
C7 N6 Cu2 110.2(5) . . ?
C6 N6 Cu2 108.4(5) . . ?
C7 N6 H6C 105.9 . . ?
C6 N6 H6C 105.9 . . ?
Cu2 N6 H6C 105.9 . . ?
C9 N7 C8 111.5(7) . . ?
C9 N7 Cu2 121.3(5) . . ?
C8 N7 Cu2 105.2(5) . . ?
C9 N7 H7E 105.9 . . ?
C8 N7 H7E 105.9 . . ?
Cu2 N7 H7E 105.9 . . ?
C12 N8 C11 112.9(6) . . ?
C12 N8 H8 128.3 . . ?
C11 N8 H8 118.7 . . ?
C28 N9 C29 105.8(5) . . ?
C28 N9 Cu1 126.2(5) . . ?
C29 N9 Cu1 128.0(5) . . ?
C28 N10 C30 105.4(5) . . ?
C28 N10 Cu2 127.7(5) . . ?
C30 N10 Cu2 125.7(5) . . ?
N4 C1 C26 113.5(7) . . ?
N4 C1 H1A 106.7 . . ?
C26 C1 H1A 109 . . ?
N4 C1 H1B 108.9 . . ?
C26 C1 H1B 109.1 . . ?
H1A C1 H1B 109.5 . . ?
C3 C2 N4 115.6(10) . . ?
C3 C2 H2A 106.9 . . ?
N4 C2 H2A 109 . . ?
C3 C2 H2B 107.1 . . ?
N4 C2 H2B 108.7 . . ?
H2A C2 H2B 109.5 . . ?
C4 C3 C2 110.6(11) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 109.5 . . ?
C3 C4 N5 116.9(8) . . ?
C3 C4 H4A 105.6 . . ?
N5 C4 H4A 109.3 . . ?
C3 C4 H4B 106.3 . . ?
N5 C4 H4B 109 . . ?
H4A C4 H4B 109.5 . . ?
C6 C5 N5 108.9(8) . . ?
C6 C5 H5A 109.7 . . ?
N5 C5 H5A 109.4 . . ?
C6 C5 H5B 110 . . ?
N5 C5 H5B 109.3 . . ?
H5A C5 H5B 109.5 . . ?
N6 C6 C5 107.5(8) . . ?
N6 C6 H6A 109.4 . . ?
C5 C6 H6A 111.2 . . ?
N6 C6 H6B 108.8 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 109.5 . . ?
N6 C7 C8 108.0(7) . . ?
N6 C7 H7A 108.4 . . ?
C8 C7 H7A 108.6 . . ?
N6 C7 H7B 110.7 . . ?
C8 C7 H7B 111.6 . . ?
H7A C7 H7B 109.5 . . ?
N7 C8 C7 107.5(8) . . ?
N7 C8 H8A 108.8 . . ?
C7 C8 H8A 110.1 . . ?
N7 C8 H8B 109.5 . . ?
C7 C8 H8B 111.4 . . ?
H8A C8 H8B 109.5 . . ?
N7 C9 C10 111.7(6) . . ?
N7 C9 H9A 108.5 . . ?
C10 C9 H9A 109 . . ?
N7 C9 H9B 109 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 109.5 . . ?
C11 C10 C9 110.4(7) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 109.5 . . ?
N8 C11 C10 110.6(6) . . ?
N8 C11 H11A 109 . . ?
C10 C11 H11A 109.4 . . ?
N8 C11 H11B 108.5 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 109.5 . . ?
N8 C12 C14 116.1(6) . . ?
N8 C12 H12A 110.1 . . ?
C14 C12 H12A 107.1 . . ?
N8 C12 H12B 108.2 . . ?
C14 C12 H12B 105.6 . . ?
H12A C12 H12B 109.5 . . ?
N1 C13 C14 123.7(7) . . ?
N1 C13 H13 120 . . ?
C14 C13 H13 116.3 . . ?
C13 C14 C15 117.2(7) . . ?
C13 C14 C12 121.9(7) . . ?
C15 C14 C12 120.9(7) . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.6(7) . . ?
C15 C16 H16 121 . . ?
C17 C16 H16 119.4 . . ?
N1 C17 C16 121.1(7) . . ?
N1 C17 C18 112.8(6) . . ?
C16 C17 C18 126.0(6) . . ?
N2 C18 C19 121.1(7) . . ?
N2 C18 C17 113.1(6) . . ?
C19 C18 C17 125.7(7) . . ?
C18 C19 C20 117.3(8) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 123.1 . . ?
C19 C20 C21 121.8(8) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 117.3 . . ?
C20 C21 C22 117.6(8) . . ?
C20 C21 H21 121.5 . . ?
C22 C21 H21 120.9 . . ?
N2 C22 C21 119.7(8) . . ?
N2 C22 C23 113.7(6) . . ?
C21 C22 C23 126.6(7) . . ?
N3 C23 C24 121.0(7) . . ?
N3 C23 C22 113.0(6) . . ?
C24 C23 C22 126.0(7) . . ?
C23 C24 C25 119.1(7) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 120.6(7) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 117.4(7) . . ?
C25 C26 C1 121.2(7) . . ?
C27 C26 C1 121.4(7) . . ?
N3 C27 C26 123.8(7) . . ?
N3 C27 H27 119.7 . . ?
C26 C27 H27 116.5 . . ?
N10 C28 N9 112.2(6) . . ?
N10 C28 H28 119.6 . . ?
N9 C28 H28 128.2 . . ?
C30 C29 N9 108.4(6) . . ?
C30 C29 H29 132 . . ?
N9 C29 H29 119.6 . . ?
C29 C30 N10 108.2(6) . . ?
C29 C30 H30 132.4 . . ?
N10 C30 H30 119.5 . . ?
F5 C31 F6 109.8(12) . . ?
F5 C31 F4 108.5(10) . . ?
F6 C31 F4 101.3(11) . . ?
F5 C31 S2 113.7(9) . . ?
F6 C31 S2 113.8(8) . . ?
F4 C31 S2 109.0(9) . . ?
F3 C32 F2 103.9(12) . . ?
F3 C32 F1 111.0(15) . . ?
F2 C32 F1 99.3(12) . . ?
F3 C32 S1 113.4(10) . . ?
F2 C32 S1 114.3(11) . . ?
F1 C32 S1 113.8(9) . . ?
H7C O7 H7D 109.2 . . ?
H8C O8 H8D 108.5 . . ?
H9C O9 H9D 109.3 . . ?
Cu2 O10 H10C 123(9) . . ?
Cu2 O10 H10D 120(9) . . ?
H10C O10 H10D 112(10) . . ?