# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Julio Perez'
_publ_contact_author_email       JAPM@UNIOVI.ES

_publ_section_title              
;
Synthesis of new copper (I) complexes with
tris(2-pyridyl) ligands. Applications to carbene and nitrene
transfer reactions.
;
loop_
_publ_author_name
'Julio Perez'
'Pablo Bernad'
'Luis A. Garcia-Escudero'
'Hector Martinez-Garcia'
;
D.Miguel
;
'Dolores Morales'

# Attachment 'Synthesis_of_new_copper_complexes.CIF'

data_Compound_4_(hm185am)
_database_code_depnum_ccdc_archive 'CCDC 695439'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H64 B2 Cu2 F48 N8 O2'
_chemical_formula_weight         2494.31

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.330(3)
_cell_length_b                   14.574(4)
_cell_length_c                   18.019(5)
_cell_angle_alpha                67.429(5)
_cell_angle_beta                 76.811(6)
_cell_angle_gamma                88.813(6)
_cell_volume                     2667.8(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      23.18

_exptl_crystal_description       PRISM
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.501746
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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            12075
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.1390
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         23.33
_reflns_number_total             7624
_reflns_number_gt                3824
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0708P)^2^+24.0392P] 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         7624
_refine_ls_number_parameters     719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2040
_refine_ls_R_factor_gt           0.1209
_refine_ls_wR_factor_ref         0.3130
_refine_ls_wR_factor_gt          0.2782
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu 0.62347(13) 0.92256(10) 0.56713(8) 0.0531(5) Uani 1 1 d . . .
N1 N 0.5300(8) 0.8005(6) 0.6472(5) 0.043(2) Uiso 1 1 d . . .
N2 N 0.6072(8) 1.0620(6) 0.5599(6) 0.049(2) Uiso 1 1 d . . .
N3 N 0.6909(8) 0.9696(7) 0.4435(5) 0.047(2) Uani 1 1 d . . .
N4 N 0.6296(7) 1.1342(6) 0.4142(5) 0.042(2) Uiso 1 1 d . . .
O1 O 0.8040(9) 0.8922(7) 0.6229(7) 0.088(3) Uani 1 1 d . . .
C1 C 0.9044(15) 0.8544(14) 0.5847(11) 0.110(6) Uani 1 1 d . . .
H1A H 0.9199 0.8879 0.5250 0.132 Uiso 1 1 calc R . .
H1B H 0.8888 0.7836 0.5997 0.132 Uiso 1 1 calc R . .
C2 C 1.0110(16) 0.8725(16) 0.6141(15) 0.140(8) Uani 1 1 d . . .
H2A H 1.0505 0.8115 0.6357 0.168 Uiso 1 1 calc R . .
H2B H 1.0697 0.9220 0.5694 0.168 Uiso 1 1 calc R . .
C3 C 0.962(2) 0.908(2) 0.679(2) 0.193(13) Uani 1 1 d . . .
H3A H 0.9680 0.8591 0.7320 0.231 Uiso 1 1 calc R . .
H3B H 1.0066 0.9695 0.6685 0.231 Uiso 1 1 calc R . .
C4 C 0.837(2) 0.9255(19) 0.6788(16) 0.164(10) Uani 1 1 d . . .
H4A H 0.7865 0.8900 0.7339 0.197 Uiso 1 1 calc R . .
H4B H 0.8261 0.9960 0.6629 0.197 Uiso 1 1 calc R . .
C11 C 0.4147(10) 0.7863(8) 0.6465(6) 0.046(3) Uani 1 1 d . . .
C12 C 0.3436(12) 0.7017(9) 0.7008(7) 0.067(4) Uani 1 1 d . . .
H12 H 0.2633 0.6943 0.6986 0.080 Uiso 1 1 calc R . .
C13 C 0.3896(15) 0.6292(9) 0.7575(8) 0.079(4) Uani 1 1 d . . .
H13 H 0.3420 0.5714 0.7942 0.094 Uiso 1 1 calc R . .
C14 C 0.5098(15) 0.6424(9) 0.7601(8) 0.077(4) Uani 1 1 d . . .
H14 H 0.5445 0.5943 0.7986 0.092 Uiso 1 1 calc R . .
C15 C 0.5741(12) 0.7275(9) 0.7048(7) 0.061(3) Uani 1 1 d . . .
H15 H 0.6543 0.7366 0.7065 0.073 Uiso 1 1 calc R . .
C21 C 0.5862(12) 1.0736(10) 0.6322(7) 0.064(4) Uani 1 1 d . . .
H21 H 0.5857 1.0170 0.6795 0.077 Uiso 1 1 calc R . .
C22 C 0.5656(14) 1.1609(11) 0.6422(8) 0.078(4) Uani 1 1 d . . .
H22 H 0.5485 1.1643 0.6940 0.094 Uiso 1 1 calc R . .
C23 C 0.5714(14) 1.2417(11) 0.5727(9) 0.083(4) Uani 1 1 d . . .
H23 H 0.5597 1.3037 0.5756 0.100 Uiso 1 1 calc R . .
C24 C 0.5946(13) 1.2343(9) 0.4968(8) 0.073(4) Uani 1 1 d . . .
H24 H 0.5987 1.2909 0.4489 0.087 Uiso 1 1 calc R . .
C25 C 0.6116(9) 1.1428(7) 0.4922(6) 0.038(3) Uiso 1 1 d . . .
C31 C 0.7388(11) 0.8979(9) 0.4168(8) 0.061(3) Uani 1 1 d . . .
H31 H 0.7494 0.8364 0.4561 0.073 Uiso 1 1 calc R . .
C32 C 0.7718(11) 0.9118(10) 0.3360(8) 0.062(3) Uani 1 1 d . . .
H32 H 0.8031 0.8610 0.3198 0.075 Uiso 1 1 calc R . .
C33 C 0.7576(12) 1.0026(12) 0.2790(8) 0.073(4) Uani 1 1 d . . .
H33 H 0.7797 1.0153 0.2228 0.087 Uiso 1 1 calc R . .
C34 C 0.7099(10) 1.0756(9) 0.3058(7) 0.056(3) Uani 1 1 d . . .
H34 H 0.6985 1.1373 0.2672 0.067 Uiso 1 1 calc R . .
C35 C 0.6791(9) 1.0585(8) 0.3883(6) 0.038(3) Uani 1 1 d . . .
B51 B 0.6687(12) 0.2988(9) 0.8113(8) 0.046(3) Uani 1 1 d . . .
C51 C 0.7111(10) 0.3476(8) 0.7095(6) 0.043(3) Uani 1 1 d . . .
C52 C 0.7990(10) 0.3077(8) 0.6647(7) 0.052(3) Uani 1 1 d . . .
H52 H 0.8294 0.2480 0.6934 0.063 Uiso 1 1 calc R . .
C53 C 0.8423(12) 0.3517(9) 0.5814(7) 0.064(4) Uani 1 1 d . . .
C54 C 0.8001(13) 0.4385(10) 0.5368(7) 0.074(4) Uani 1 1 d . . .
H54 H 0.8283 0.4679 0.4795 0.089 Uiso 1 1 calc R . .
C55 C 0.7157(13) 0.4815(9) 0.5774(7) 0.065(4) Uani 1 1 d . . .
C56 C 0.6723(11) 0.4362(8) 0.6624(7) 0.054(3) Uani 1 1 d . . .
H56 H 0.6145 0.4671 0.6886 0.065 Uiso 1 1 calc R . .
C57 C 0.942(3) 0.3053(16) 0.5411(11) 0.146(11) Uani 1 1 d . . .
C58 C 0.668(2) 0.5760(14) 0.5317(12) 0.104(6) Uani 1 1 d . . .
C61 C 0.6739(10) 0.1773(8) 0.8444(6) 0.039(3) Uani 1 1 d . . .
C62 C 0.5763(10) 0.1117(8) 0.8586(6) 0.046(3) Uani 1 1 d . . .
H62 H 0.5017 0.1374 0.8524 0.055 Uiso 1 1 calc R . .
C63 C 0.5845(12) 0.0100(8) 0.8813(6) 0.053(3) Uani 1 1 d . . .
C64 C 0.6937(13) -0.0299(9) 0.8920(8) 0.064(4) Uani 1 1 d . . .
H64 H 0.7005 -0.0981 0.9073 0.077 Uiso 1 1 calc R . .
C65 C 0.7917(12) 0.0311(9) 0.8801(7) 0.058(3) Uani 1 1 d . . .
C66 C 0.7822(10) 0.1335(8) 0.8557(6) 0.049(3) Uani 1 1 d . . .
H66 H 0.8507 0.1740 0.8467 0.059 Uiso 1 1 calc R . .
C67 C 0.4822(15) -0.0541(11) 0.8905(9) 0.076(4) Uani 1 1 d . . .
C68 C 0.911(2) -0.0076(15) 0.8910(17) 0.116(7) Uani 1 1 d . . .
C71 C 0.7587(9) 0.3462(8) 0.8489(7) 0.044(3) Uani 1 1 d . . .
C72 C 0.8297(11) 0.4357(9) 0.8009(7) 0.057(3) Uani 1 1 d . . .
H72 H 0.8263 0.4692 0.7460 0.069 Uiso 1 1 calc R . .
C73 C 0.9054(12) 0.4759(9) 0.8334(8) 0.063(4) Uani 1 1 d . . .
C74 C 0.9113(11) 0.4301(10) 0.9138(9) 0.065(4) Uani 1 1 d . . .
H74 H 0.9607 0.4581 0.9355 0.078 Uiso 1 1 calc R . .
C75 C 0.8428(11) 0.3415(9) 0.9626(6) 0.052(3) Uani 1 1 d . . .
C76 C 0.7674(10) 0.3026(8) 0.9290(6) 0.047(3) Uani 1 1 d . . .
H76 H 0.7204 0.2436 0.9632 0.056 Uiso 1 1 calc R . .
C77 C 0.982(3) 0.5663(17) 0.7799(14) 0.148(10) Uani 1 1 d . . .
C78 C 0.8476(18) 0.2930(15) 1.0465(11) 0.096(5) Uani 1 1 d . . .
C81 C 0.5264(10) 0.3231(7) 0.8420(6) 0.041(3) Uani 1 1 d . . .
C82 C 0.4836(11) 0.3457(8) 0.9115(6) 0.049(3) Uani 1 1 d . . .
H82 H 0.5393 0.3547 0.9393 0.059 Uiso 1 1 calc R . .
C83 C 0.3619(12) 0.3555(9) 0.9410(8) 0.061(3) Uani 1 1 d . . .
C84 C 0.2773(13) 0.3430(10) 0.9012(9) 0.073(4) Uani 1 1 d . . .
H84 H 0.1952 0.3481 0.9212 0.088 Uiso 1 1 calc R . .
C85 C 0.3160(12) 0.3229(10) 0.8318(9) 0.066(4) Uani 1 1 d . . .
C86 C 0.4365(11) 0.3142(8) 0.8030(7) 0.056(3) Uani 1 1 d . . .
H86 H 0.4598 0.3017 0.7551 0.067 Uiso 1 1 calc R . .
C87 C 0.326(2) 0.3773(15) 1.0145(11) 0.109(7) Uani 1 1 d . . .
C88 C 0.225(2) 0.304(3) 0.7929(17) 0.142(9) Uani 1 1 d . . .
F1 F 0.8888(13) 0.245(2) 0.5158(18) 0.293(15) Uani 1 1 d . . .
F2 F 1.000(2) 0.249(2) 0.5784(9) 0.292(16) Uani 1 1 d . . .
F3 F 1.0040(13) 0.3590(10) 0.4725(8) 0.193(7) Uani 1 1 d . . .
F4 F 0.7038(17) 0.6128(9) 0.4545(6) 0.231(9) Uani 1 1 d . . .
F5 F 0.6807(13) 0.6468(8) 0.5560(7) 0.158(5) Uani 1 1 d . . .
F6 F 0.5481(15) 0.5672(9) 0.5453(10) 0.198(7) Uani 1 1 d . . .
F7 F 0.3772(10) -0.0296(10) 0.9214(12) 0.201(7) Uani 1 1 d . . .
F8 F 0.4686(14) -0.0644(13) 0.8292(7) 0.236(10) Uani 1 1 d . . .
F9 F 0.4746(11) -0.1426(8) 0.9468(8) 0.165(5) Uani 1 1 d . . .
F10 F 0.9982(12) 0.0455(11) 0.8704(15) 0.264(12) Uani 1 1 d . . .
F11 F 0.9385(15) -0.0746(17) 0.8619(15) 0.250(10) Uani 1 1 d . . .
F12 F 0.9065(14) -0.0655(18) 0.9642(11) 0.256(12) Uani 1 1 d . . .
F13 F 0.921(2) 0.6415(12) 0.7707(18) 0.37(2) Uani 1 1 d . . .
F14 F 1.057(2) 0.595(2) 0.8062(10) 0.323(18) Uani 1 1 d . . .
F15 F 1.0262(15) 0.5813(10) 0.7086(7) 0.204(8) Uani 1 1 d . . .
F16 F 0.772(2) 0.3138(17) 1.0984(7) 0.304(15) Uani 1 1 d . . .
F17 F 0.8271(18) 0.1982(12) 1.0802(7) 0.218(9) Uani 1 1 d . . .
F18 F 0.9463(16) 0.2992(14) 1.0655(8) 0.229(9) Uani 1 1 d . . .
F19 F 0.2488(14) 0.247(2) 0.7570(18) 0.297(15) Uani 1 1 d . . .
F20 F 0.2268(18) 0.383(2) 0.7228(13) 0.276(12) Uani 1 1 d . . .
F21 F 0.1146(10) 0.2965(14) 0.8263(10) 0.207(8) Uani 1 1 d . . .
F22 F 0.3650(17) 0.4582(15) 1.0098(10) 0.247(11) Uani 1 1 d . . .
F23 F 0.349(3) 0.3201(17) 1.0766(9) 0.321(17) Uani 1 1 d . . .
F24 F 0.2149(12) 0.3873(18) 1.0371(11) 0.250(11) 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
Cu1 0.0542(9) 0.0494(9) 0.0447(9) -0.0074(7) -0.0094(7) -0.0020(7)
N3 0.051(6) 0.056(6) 0.032(5) -0.016(5) -0.008(4) -0.005(5)
O1 0.069(7) 0.100(7) 0.117(8) -0.053(7) -0.048(6) 0.021(6)
C1 0.071(11) 0.139(16) 0.130(15) -0.055(13) -0.037(11) 0.013(11)
C2 0.068(13) 0.131(17) 0.19(2) -0.010(15) -0.052(14) -0.023(11)
C3 0.14(2) 0.26(3) 0.29(4) -0.19(3) -0.11(2) 0.03(2)
C4 0.127(19) 0.23(3) 0.25(3) -0.18(2) -0.113(19) 0.049(17)
C11 0.048(7) 0.041(6) 0.042(7) -0.010(5) -0.004(5) 0.000(5)
C12 0.063(9) 0.060(8) 0.057(8) -0.001(7) -0.011(7) -0.020(7)
C13 0.107(13) 0.050(8) 0.053(9) 0.006(7) -0.013(9) -0.008(8)
C14 0.109(13) 0.054(8) 0.047(8) 0.012(7) -0.036(8) 0.005(8)
C15 0.070(9) 0.062(8) 0.047(7) -0.011(7) -0.024(7) 0.008(7)
C21 0.088(10) 0.063(9) 0.034(7) -0.013(6) -0.014(6) 0.005(7)
C22 0.117(13) 0.086(11) 0.043(8) -0.032(8) -0.032(8) 0.020(9)
C23 0.130(14) 0.070(10) 0.073(11) -0.040(9) -0.050(10) 0.021(9)
C24 0.108(12) 0.052(8) 0.061(9) -0.012(7) -0.045(8) 0.015(7)
C31 0.063(8) 0.048(7) 0.070(10) -0.025(7) -0.014(7) 0.011(6)
C32 0.066(9) 0.074(9) 0.064(9) -0.042(8) -0.021(7) 0.008(7)
C33 0.067(9) 0.110(12) 0.048(8) -0.040(9) -0.013(7) 0.026(8)
C34 0.055(8) 0.073(8) 0.031(7) -0.007(6) -0.016(6) 0.008(6)
C35 0.033(6) 0.050(7) 0.023(6) -0.002(5) -0.010(5) -0.005(5)
B51 0.052(8) 0.043(7) 0.040(8) -0.014(6) -0.010(6) -0.002(6)
C51 0.047(7) 0.046(7) 0.041(6) -0.021(6) -0.010(5) -0.001(5)
C52 0.055(8) 0.058(7) 0.042(7) -0.014(6) -0.015(6) 0.008(6)
C53 0.081(10) 0.073(9) 0.024(7) -0.007(6) -0.005(6) 0.010(7)
C54 0.101(11) 0.084(10) 0.025(7) -0.011(7) -0.013(7) 0.000(9)
C55 0.092(10) 0.057(8) 0.036(8) -0.011(6) -0.012(7) 0.002(7)
C56 0.072(9) 0.048(7) 0.043(7) -0.020(6) -0.010(6) 0.005(6)
C57 0.25(3) 0.110(15) 0.036(10) -0.021(10) 0.026(14) 0.070(18)
C58 0.144(18) 0.080(13) 0.083(14) -0.015(11) -0.048(13) 0.030(12)
C61 0.043(7) 0.050(7) 0.022(6) -0.011(5) -0.004(5) 0.000(6)
C62 0.052(7) 0.053(7) 0.024(6) -0.007(5) -0.008(5) 0.000(6)
C63 0.073(9) 0.047(7) 0.030(6) -0.004(5) -0.011(6) -0.011(7)
C64 0.086(11) 0.043(7) 0.066(9) -0.019(6) -0.028(8) 0.006(8)
C65 0.061(9) 0.059(8) 0.059(8) -0.021(7) -0.026(7) 0.020(7)
C66 0.051(8) 0.052(7) 0.040(7) -0.011(5) -0.015(6) -0.003(6)
C67 0.089(12) 0.065(10) 0.056(9) -0.011(8) -0.002(8) -0.025(9)
C68 0.131(19) 0.065(12) 0.16(2) -0.039(13) -0.068(16) 0.043(13)
C71 0.039(7) 0.050(7) 0.044(7) -0.023(6) -0.001(5) -0.001(5)
C72 0.066(8) 0.060(8) 0.043(7) -0.021(6) -0.006(6) -0.012(7)
C73 0.065(9) 0.066(9) 0.054(9) -0.029(7) 0.005(7) -0.018(7)
C74 0.053(8) 0.080(10) 0.075(10) -0.047(8) -0.005(7) -0.012(7)
C75 0.059(8) 0.080(9) 0.022(7) -0.021(6) -0.017(6) 0.011(7)
C76 0.053(7) 0.061(7) 0.026(7) -0.013(6) -0.015(5) 0.003(6)
C77 0.24(3) 0.085(15) 0.105(17) -0.032(13) -0.016(18) -0.105(17)
C78 0.097(14) 0.112(15) 0.081(14) -0.032(12) -0.034(11) -0.020(11)
C81 0.053(7) 0.040(6) 0.031(6) -0.012(5) -0.013(6) 0.004(5)
C82 0.057(8) 0.048(7) 0.041(7) -0.016(5) -0.012(6) -0.001(6)
C83 0.060(9) 0.058(8) 0.059(8) -0.027(6) 0.002(7) 0.006(6)
C84 0.054(9) 0.085(10) 0.086(11) -0.047(8) -0.001(8) 0.008(7)
C85 0.052(9) 0.082(10) 0.076(10) -0.046(8) -0.015(8) 0.014(7)
C86 0.061(9) 0.071(8) 0.045(7) -0.034(6) -0.011(7) 0.014(6)
C87 0.131(16) 0.099(13) 0.072(12) -0.046(11) 0.046(11) 0.008(12)
C88 0.089(16) 0.27(3) 0.14(2) -0.14(2) -0.066(15) 0.083(18)
F1 0.125(12) 0.40(3) 0.51(4) -0.39(3) 0.025(17) 0.029(16)
F2 0.32(3) 0.36(3) 0.119(11) -0.052(14) 0.008(13) 0.26(2)
F3 0.198(14) 0.189(12) 0.132(11) -0.065(10) 0.075(9) 0.027(10)
F4 0.42(2) 0.159(11) 0.052(7) 0.006(7) -0.037(10) 0.153(14)
F5 0.267(16) 0.068(7) 0.143(10) -0.036(7) -0.067(10) 0.045(8)
F6 0.188(14) 0.111(9) 0.252(17) 0.012(9) -0.121(13) 0.046(10)
F7 0.081(8) 0.163(12) 0.39(2) -0.163(14) -0.014(11) -0.039(8)
F8 0.259(16) 0.36(2) 0.067(7) -0.064(10) 0.000(8) -0.238(16)
F9 0.161(10) 0.094(8) 0.185(11) 0.020(8) -0.061(9) -0.066(7)
F10 0.077(8) 0.112(10) 0.54(4) -0.046(15) -0.095(14) 0.025(7)
F11 0.205(16) 0.31(2) 0.41(3) -0.28(2) -0.185(18) 0.183(16)
F12 0.152(13) 0.35(2) 0.183(15) -0.003(18) -0.078(12) 0.112(15)
F13 0.41(3) 0.071(10) 0.43(4) -0.060(15) 0.19(3) -0.107(15)
F14 0.38(3) 0.37(3) 0.151(13) -0.030(15) -0.038(16) -0.33(3)
F15 0.302(19) 0.176(13) 0.079(8) -0.030(8) 0.044(9) -0.164(13)
F16 0.42(3) 0.44(3) 0.055(7) -0.100(12) -0.070(11) 0.31(2)
F17 0.36(2) 0.175(13) 0.095(9) 0.028(9) -0.137(12) -0.078(14)
F18 0.217(16) 0.32(2) 0.115(10) 0.001(11) -0.111(11) -0.079(15)
F19 0.135(12) 0.52(4) 0.53(4) -0.47(4) -0.178(17) 0.136(17)
F20 0.204(19) 0.47(4) 0.188(16) -0.11(2) -0.139(16) 0.00(2)
F21 0.062(7) 0.39(2) 0.260(18) -0.222(18) -0.050(9) 0.032(10)
F22 0.28(2) 0.28(2) 0.216(17) -0.212(17) 0.086(14) -0.115(16)
F23 0.59(4) 0.31(2) 0.069(9) -0.104(11) -0.070(15) 0.28(3)
F24 0.112(10) 0.51(3) 0.253(18) -0.32(2) 0.018(11) 0.016(14)

_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 N1 1.944(8) . ?
Cu1 N2 1.994(9) . ?
Cu1 N3 2.022(8) . ?
Cu1 O1 2.439(9) . ?
N1 C11 1.330(13) . ?
N1 C15 1.351(13) . ?
N2 C25 1.323(12) . ?
N2 C21 1.345(14) . ?
N3 C35 1.323(12) . ?
N3 C31 1.364(14) . ?
N4 C35 1.414(13) . ?
N4 C25 1.427(12) . ?
N4 C11 1.429(13) 2_676 ?
O1 C4 1.395(19) . ?
O1 C1 1.407(17) . ?
C1 C2 1.49(2) . ?
C2 C3 1.45(3) . ?
C3 C4 1.43(3) . ?
C11 C12 1.372(14) . ?
C11 N4 1.429(13) 2_676 ?
C12 C13 1.351(17) . ?
C13 C14 1.393(19) . ?
C14 C15 1.349(16) . ?
C21 C22 1.361(17) . ?
C22 C23 1.339(17) . ?
C23 C24 1.379(17) . ?
C24 C25 1.374(15) . ?
C31 C32 1.353(16) . ?
C32 C33 1.362(17) . ?
C33 C34 1.380(16) . ?
C34 C35 1.370(14) . ?
B51 C71 1.637(17) . ?
B51 C61 1.642(16) . ?
B51 C51 1.648(16) . ?
B51 C81 1.658(16) . ?
C51 C56 1.374(14) . ?
C51 C52 1.397(14) . ?
C52 C53 1.357(15) . ?
C53 C54 1.359(17) . ?
C53 C57 1.49(2) . ?
C54 C55 1.361(17) . ?
C55 C56 1.383(15) . ?
C55 C58 1.47(2) . ?
C57 F2 1.15(2) . ?
C57 F3 1.23(2) . ?
C57 F1 1.34(3) . ?
C58 F4 1.252(19) . ?
C58 F5 1.29(2) . ?
C58 F6 1.33(2) . ?
C61 C62 1.389(14) . ?
C61 C66 1.392(14) . ?
C62 C63 1.384(15) . ?
C63 C64 1.379(16) . ?
C63 C67 1.444(18) . ?
C64 C65 1.362(17) . ?
C65 C66 1.394(15) . ?
C65 C68 1.48(2) . ?
C67 F8 1.212(16) . ?
C67 F9 1.288(15) . ?
C67 F7 1.299(17) . ?
C68 F10 1.16(2) . ?
C68 F12 1.25(2) . ?
C68 F11 1.28(2) . ?
C71 C76 1.363(14) . ?
C71 C72 1.399(14) . ?
C72 C73 1.391(17) . ?
C73 C74 1.360(17) . ?
C73 C77 1.45(2) . ?
C74 C75 1.379(16) . ?
C75 C76 1.392(15) . ?
C75 C78 1.42(2) . ?
C77 F15 1.20(2) . ?
C77 F14 1.22(2) . ?
C77 F13 1.26(3) . ?
C78 F16 1.24(2) . ?
C78 F18 1.256(19) . ?
C78 F17 1.280(19) . ?
C81 C82 1.393(14) . ?
C81 C86 1.397(15) . ?
C82 C83 1.386(16) . ?
C83 C84 1.373(18) . ?
C83 C87 1.45(2) . ?
C84 C85 1.367(17) . ?
C85 C86 1.368(16) . ?
C85 C88 1.45(2) . ?
C87 F23 1.19(2) . ?
C87 F22 1.23(2) . ?
C87 F24 1.25(2) . ?
C88 F19 1.23(2) . ?
C88 F21 1.25(2) . ?
C88 F20 1.34(3) . ?

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 Cu1 N2 129.4(4) . . ?
N1 Cu1 N3 131.3(4) . . ?
N2 Cu1 N3 91.9(4) . . ?
N1 Cu1 O1 96.0(4) . . ?
N2 Cu1 O1 97.3(4) . . ?
N3 Cu1 O1 103.8(4) . . ?
C11 N1 C15 116.7(9) . . ?
C11 N1 Cu1 119.0(7) . . ?
C15 N1 Cu1 124.3(8) . . ?
C25 N2 C21 117.4(10) . . ?
C25 N2 Cu1 126.8(8) . . ?
C21 N2 Cu1 115.8(8) . . ?
C35 N3 C31 119.2(9) . . ?
C35 N3 Cu1 125.2(7) . . ?
C31 N3 Cu1 115.1(8) . . ?
C35 N4 C25 130.8(8) . . ?
C35 N4 C11 115.0(8) . 2_676 ?
C25 N4 C11 114.1(8) . 2_676 ?
C4 O1 C1 109.8(13) . . ?
C4 O1 Cu1 129.3(11) . . ?
C1 O1 Cu1 119.5(10) . . ?
O1 C1 C2 107.2(16) . . ?
C3 C2 C1 105.2(18) . . ?
C4 C3 C2 108(2) . . ?
O1 C4 C3 108.9(18) . . ?
N1 C11 C12 122.1(10) . . ?
N1 C11 N4 115.2(9) . 2_676 ?
C12 C11 N4 122.7(11) . 2_676 ?
C13 C12 C11 120.3(13) . . ?
C12 C13 C14 118.8(12) . . ?
C15 C14 C13 117.5(12) . . ?
C14 C15 N1 124.5(12) . . ?
N2 C21 C22 125.6(11) . . ?
C23 C22 C21 115.8(12) . . ?
C22 C23 C24 120.9(13) . . ?
C25 C24 C23 119.7(11) . . ?
N2 C25 C24 120.5(10) . . ?
N2 C25 N4 119.7(9) . . ?
C24 C25 N4 119.8(9) . . ?
C32 C31 N3 123.2(11) . . ?
C31 C32 C33 117.7(12) . . ?
C32 C33 C34 119.2(12) . . ?
C35 C34 C33 121.0(11) . . ?
N3 C35 C34 119.5(10) . . ?
N3 C35 N4 120.4(9) . . ?
C34 C35 N4 120.0(9) . . ?
C71 B51 C61 110.7(9) . . ?
C71 B51 C51 109.3(9) . . ?
C61 B51 C51 109.2(9) . . ?
C71 B51 C81 109.8(9) . . ?
C61 B51 C81 108.0(9) . . ?
C51 B51 C81 109.7(9) . . ?
C56 C51 C52 114.5(10) . . ?
C56 C51 B51 122.6(10) . . ?
C52 C51 B51 122.5(10) . . ?
C53 C52 C51 123.2(11) . . ?
C52 C53 C54 120.6(12) . . ?
C52 C53 C57 118.3(12) . . ?
C54 C53 C57 121.0(12) . . ?
C53 C54 C55 118.7(11) . . ?
C54 C55 C56 120.4(11) . . ?
C54 C55 C58 120.6(13) . . ?
C56 C55 C58 119.0(13) . . ?
C51 C56 C55 122.7(11) . . ?
F2 C57 F3 111(3) . . ?
F2 C57 F1 99(2) . . ?
F3 C57 F1 97(2) . . ?
F2 C57 C53 121.7(17) . . ?
F3 C57 C53 117.1(16) . . ?
F1 C57 C53 107(3) . . ?
F4 C58 F5 106.4(18) . . ?
F4 C58 F6 104.0(18) . . ?
F5 C58 F6 100.1(18) . . ?
F4 C58 C55 117.9(17) . . ?
F5 C58 C55 115.1(17) . . ?
F6 C58 C55 111.4(17) . . ?
C62 C61 C66 115.1(10) . . ?
C62 C61 B51 124.2(10) . . ?
C66 C61 B51 120.6(10) . . ?
C63 C62 C61 123.4(11) . . ?
C64 C63 C62 119.4(11) . . ?
C64 C63 C67 119.4(12) . . ?
C62 C63 C67 121.1(13) . . ?
C65 C64 C63 119.6(11) . . ?
C64 C65 C66 120.2(11) . . ?
C64 C65 C68 122.0(14) . . ?
C66 C65 C68 117.8(14) . . ?
C61 C66 C65 122.4(11) . . ?
F8 C67 F9 106.2(15) . . ?
F8 C67 F7 104.2(17) . . ?
F9 C67 F7 96.4(13) . . ?
F8 C67 C63 117.8(12) . . ?
F9 C67 C63 115.1(14) . . ?
F7 C67 C63 114.7(14) . . ?
F10 C68 F12 106(2) . . ?
F10 C68 F11 107(3) . . ?
F12 C68 F11 94.1(17) . . ?
F10 C68 C65 121.6(17) . . ?
F12 C68 C65 112(2) . . ?
F11 C68 C65 112.5(19) . . ?
C76 C71 C72 115.7(11) . . ?
C76 C71 B51 122.4(10) . . ?
C72 C71 B51 121.9(10) . . ?
C73 C72 C71 121.6(11) . . ?
C74 C73 C72 120.9(11) . . ?
C74 C73 C77 119.7(15) . . ?
C72 C73 C77 119.3(15) . . ?
C73 C74 C75 119.0(12) . . ?
C74 C75 C76 119.3(10) . . ?
C74 C75 C78 119.7(14) . . ?
C76 C75 C78 121.0(13) . . ?
C71 C76 C75 123.6(11) . . ?
F15 C77 F14 108(3) . . ?
F15 C77 F13 100(3) . . ?
F14 C77 F13 95(2) . . ?
F15 C77 C73 120.5(17) . . ?
F14 C77 C73 119(2) . . ?
F13 C77 C73 110(3) . . ?
F16 C78 F18 103.4(19) . . ?
F16 C78 F17 98.1(19) . . ?
F18 C78 F17 98.3(18) . . ?
F16 C78 C75 117.3(18) . . ?
F18 C78 C75 118.5(16) . . ?
F17 C78 C75 117.8(16) . . ?
C82 C81 C86 114.2(10) . . ?
C82 C81 B51 124.1(10) . . ?
C86 C81 B51 121.5(10) . . ?
C83 C82 C81 123.1(12) . . ?
C84 C83 C82 119.9(12) . . ?
C84 C83 C87 121.0(15) . . ?
C82 C83 C87 119.0(16) . . ?
C85 C84 C83 118.8(12) . . ?
C84 C85 C86 120.6(13) . . ?
C84 C85 C88 118.4(14) . . ?
C86 C85 C88 120.8(14) . . ?
C85 C86 C81 123.3(11) . . ?
F23 C87 F22 103(3) . . ?
F23 C87 F24 102.9(18) . . ?
F22 C87 F24 97.6(17) . . ?
F23 C87 C83 117.9(17) . . ?
F22 C87 C83 116.9(15) . . ?
F24 C87 C83 116(2) . . ?
F19 C88 F21 111(3) . . ?
F19 C88 F20 93(2) . . ?
F21 C88 F20 99(2) . . ?
F19 C88 C85 117.6(18) . . ?
F21 C88 C85 121.0(19) . . ?
F20 C88 C85 109(3) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        23.33
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.087

#===END

data_Compound_5_(hm208am)
_database_code_depnum_ccdc_archive 'CCDC 695440'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 Cu F3 N8 O3 S'
_chemical_formula_weight         709.18

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'
S S 0.1246 0.1234 '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                   8.4385(18)
_cell_length_b                   17.821(4)
_cell_length_c                   20.819(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.231(4)
_cell_angle_gamma                90.00
_cell_volume                     3112.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      22.66

_exptl_crystal_description       NEEDDLE
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.597154
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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            13877
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         23.32
_reflns_number_total             4483
_reflns_number_gt                3142
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0589P)^2^+0.0000P] 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         4483
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Cu1 Cu 0.58289(6) 0.21957(3) 0.04039(2) 0.04941(18) Uani 1 1 d . . .
N1 N 0.6664(3) 0.11222(16) 0.04848(13) 0.0397(7) Uani 1 1 d . . .
N2 N 0.3632(3) 0.18955(16) 0.06829(13) 0.0374(7) Uani 1 1 d . . .
N3 N 0.7411(4) 0.09186(17) 0.21378(14) 0.0465(8) Uani 1 1 d . . .
N4 N 0.5248(3) 0.11310(16) 0.13936(12) 0.0386(7) Uani 1 1 d . . .
N5 N 0.6038(3) 0.28333(17) -0.03857(13) 0.0422(7) Uani 1 1 d . . .
N6 N 0.6927(3) 0.29958(17) 0.10438(13) 0.0396(7) Uani 1 1 d . . .
N7 N 0.3053(3) 0.39938(17) -0.02259(13) 0.0438(8) Uani 1 1 d . . .
N8 N 0.5559(3) 0.38377(16) 0.03123(12) 0.0373(7) Uani 1 1 d . . .
C1 C 0.7426(4) 0.0741(2) 0.00502(17) 0.0490(10) Uani 1 1 d . . .
H1 H 0.7877 0.1008 -0.0268 0.059 Uiso 1 1 calc R . .
C2 C 0.7560(5) -0.0025(2) 0.00600(18) 0.0536(11) Uani 1 1 d . . .
H2 H 0.8097 -0.0269 -0.0246 0.064 Uiso 1 1 calc R . .
C3 C 0.6905(5) -0.0427(2) 0.0520(2) 0.0550(11) Uani 1 1 d . . .
H3 H 0.6989 -0.0947 0.0531 0.066 Uiso 1 1 calc R . .
C4 C 0.6115(4) -0.0054(2) 0.09682(17) 0.0442(9) Uani 1 1 d . . .
H4 H 0.5642 -0.0315 0.1284 0.053 Uiso 1 1 calc R . .
C5 C 0.6045(4) 0.0718(2) 0.09360(15) 0.0355(8) Uani 1 1 d . . .
C6 C 0.3706(4) 0.14131(19) 0.11809(16) 0.0357(8) Uani 1 1 d . . .
C7 C 0.2377(4) 0.1183(2) 0.14572(17) 0.0469(10) Uani 1 1 d . . .
H7 H 0.2475 0.0856 0.1808 0.056 Uiso 1 1 calc R . .
C8 C 0.0914(4) 0.1442(2) 0.1209(2) 0.0555(11) Uani 1 1 d . . .
H8 H 0.0000 0.1293 0.1387 0.067 Uiso 1 1 calc R . .
C9 C 0.0813(4) 0.1930(2) 0.0688(2) 0.0547(11) Uani 1 1 d . . .
H9 H -0.0168 0.2117 0.0512 0.066 Uiso 1 1 calc R . .
C10 C 0.2176(4) 0.2130(2) 0.04395(18) 0.0449(9) Uani 1 1 d . . .
H10 H 0.2097 0.2446 0.0082 0.054 Uiso 1 1 calc R . .
C11 C 0.5994(4) 0.1252(2) 0.20148(15) 0.0377(8) Uani 1 1 d . . .
C12 C 0.5366(5) 0.1724(2) 0.24509(17) 0.0520(10) Uani 1 1 d . . .
H12 H 0.4397 0.1967 0.2345 0.062 Uiso 1 1 calc R . .
C13 C 0.6220(6) 0.1821(3) 0.3042(2) 0.0724(14) Uani 1 1 d . . .
H13 H 0.5819 0.2125 0.3350 0.087 Uiso 1 1 calc R . .
C14 C 0.7666(6) 0.1471(3) 0.3184(2) 0.0705(13) Uani 1 1 d . . .
H14 H 0.8261 0.1532 0.3584 0.085 Uiso 1 1 calc R . .
C15 C 0.8193(5) 0.1033(3) 0.2718(2) 0.0607(12) Uani 1 1 d . . .
H15 H 0.9173 0.0796 0.2812 0.073 Uiso 1 1 calc R . .
C21 C 0.6480(5) 0.2599(2) -0.09496(17) 0.0516(10) Uani 1 1 d . . .
H21 H 0.6424 0.2087 -0.1040 0.062 Uiso 1 1 calc R . .
C22 C 0.7010(5) 0.3064(3) -0.14011(18) 0.0596(12) Uani 1 1 d . . .
H22 H 0.7306 0.2872 -0.1786 0.071 Uiso 1 1 calc R . .
C23 C 0.7098(5) 0.3820(3) -0.12799(18) 0.0549(11) Uani 1 1 d . . .
H23 H 0.7468 0.4149 -0.1576 0.066 Uiso 1 1 calc R . .
C24 C 0.6625(4) 0.4076(2) -0.07078(17) 0.0464(10) Uani 1 1 d . . .
H24 H 0.6672 0.4586 -0.0611 0.056 Uiso 1 1 calc R . .
C25 C 0.6085(4) 0.3580(2) -0.02819(15) 0.0364(8) Uani 1 1 d . . .
C26 C 0.6584(4) 0.3712(2) 0.08948(15) 0.0349(8) Uani 1 1 d . . .
C27 C 0.7149(4) 0.4306(2) 0.12735(17) 0.0456(9) Uani 1 1 d . . .
H27 H 0.6882 0.4796 0.1152 0.055 Uiso 1 1 calc R . .
C28 C 0.8118(4) 0.4162(2) 0.18360(18) 0.0537(11) Uani 1 1 d . . .
H28 H 0.8517 0.4553 0.2102 0.064 Uiso 1 1 calc R . .
C29 C 0.8486(4) 0.3429(2) 0.19970(17) 0.0497(10) Uani 1 1 d . . .
H29 H 0.9127 0.3315 0.2377 0.060 Uiso 1 1 calc R . .
C30 C 0.7893(4) 0.2869(2) 0.15888(17) 0.0463(9) Uani 1 1 d . . .
H30 H 0.8174 0.2376 0.1695 0.056 Uiso 1 1 calc R . .
C31 C 0.3910(4) 0.39146(18) 0.03407(15) 0.0338(8) Uani 1 1 d . . .
C32 C 0.3258(4) 0.3908(2) 0.09230(16) 0.0387(9) Uani 1 1 d . . .
H32 H 0.3899 0.3845 0.1312 0.046 Uiso 1 1 calc R . .
C33 C 0.1646(4) 0.3998(2) 0.09113(18) 0.0501(10) Uani 1 1 d . . .
H33 H 0.1173 0.3998 0.1294 0.060 Uiso 1 1 calc R . .
C34 C 0.0731(5) 0.4088(2) 0.0330(2) 0.0560(11) Uani 1 1 d . . .
H34 H -0.0366 0.4157 0.0311 0.067 Uiso 1 1 calc R . .
C35 C 0.1476(5) 0.4075(2) -0.02206(18) 0.0548(11) Uani 1 1 d . . .
H35 H 0.0853 0.4126 -0.0615 0.066 Uiso 1 1 calc R . .
S1 S 0.26982(13) 0.40415(6) 0.28111(5) 0.0562(3) Uani 1 1 d . . .
O1 O 0.2719(5) 0.46915(18) 0.24193(14) 0.0977(12) Uani 1 1 d . . .
O2 O 0.2754(4) 0.33395(17) 0.24746(14) 0.0889(10) Uani 1 1 d . . .
O3 O 0.1612(4) 0.4068(2) 0.32799(16) 0.0896(11) Uani 1 1 d . . .
C51 C 0.4606(6) 0.4072(3) 0.3292(2) 0.0728(13) Uani 1 1 d . . .
F1 F 0.5790(4) 0.4025(2) 0.2964(2) 0.1457(15) Uani 1 1 d . . .
F2 F 0.4758(4) 0.46977(18) 0.36396(16) 0.1176(12) Uani 1 1 d . . .
F3 F 0.4758(4) 0.35102(18) 0.37229(15) 0.1053(10) 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
Cu1 0.0568(3) 0.0345(3) 0.0585(3) 0.0005(2) 0.0135(2) -0.0068(3)
N1 0.0393(16) 0.0402(18) 0.0402(16) -0.0058(14) 0.0072(14) -0.0009(15)
N2 0.0342(17) 0.0317(17) 0.0460(17) -0.0008(14) 0.0032(13) 0.0023(14)
N3 0.0454(19) 0.048(2) 0.0444(18) 0.0047(15) -0.0030(15) 0.0048(17)
N4 0.0366(16) 0.0448(19) 0.0349(16) -0.0029(14) 0.0062(13) 0.0100(15)
N5 0.0507(18) 0.0357(19) 0.0412(17) -0.0043(14) 0.0100(14) 0.0001(16)
N6 0.0354(17) 0.038(2) 0.0454(18) -0.0010(14) 0.0034(14) -0.0031(15)
N7 0.0397(18) 0.050(2) 0.0419(18) 0.0013(14) 0.0038(14) 0.0087(16)
N8 0.0397(17) 0.0375(18) 0.0354(16) -0.0042(13) 0.0068(13) 0.0036(15)
C1 0.043(2) 0.059(3) 0.047(2) -0.005(2) 0.0130(18) 0.002(2)
C2 0.047(2) 0.058(3) 0.055(3) -0.024(2) 0.003(2) 0.015(2)
C3 0.058(3) 0.035(2) 0.069(3) -0.010(2) -0.004(2) 0.013(2)
C4 0.040(2) 0.038(2) 0.054(2) -0.0001(18) 0.0027(18) 0.0022(19)
C5 0.0267(18) 0.041(2) 0.0370(19) -0.0037(17) -0.0036(15) 0.0037(17)
C6 0.035(2) 0.033(2) 0.0403(19) -0.0075(17) 0.0054(16) 0.0049(17)
C7 0.045(2) 0.042(2) 0.056(2) 0.0010(18) 0.0173(19) 0.000(2)
C8 0.033(2) 0.052(3) 0.084(3) -0.004(2) 0.017(2) 0.000(2)
C9 0.029(2) 0.050(3) 0.084(3) -0.006(2) 0.000(2) 0.009(2)
C10 0.037(2) 0.038(2) 0.057(2) 0.0014(18) -0.0055(18) 0.0047(19)
C11 0.041(2) 0.036(2) 0.037(2) 0.0048(17) 0.0076(17) -0.0040(18)
C12 0.046(2) 0.067(3) 0.044(2) -0.008(2) 0.0084(19) 0.002(2)
C13 0.081(4) 0.090(4) 0.049(3) -0.019(2) 0.021(3) -0.009(3)
C14 0.073(3) 0.094(4) 0.042(2) -0.002(3) -0.004(2) -0.011(3)
C15 0.054(3) 0.070(3) 0.055(3) 0.010(2) -0.010(2) 0.001(2)
C21 0.065(3) 0.045(3) 0.046(2) -0.0099(19) 0.012(2) 0.010(2)
C22 0.064(3) 0.076(3) 0.042(2) 0.003(2) 0.022(2) 0.013(3)
C23 0.054(2) 0.065(3) 0.048(2) 0.014(2) 0.0166(19) -0.003(2)
C24 0.051(2) 0.040(2) 0.049(2) 0.0081(19) 0.0071(18) -0.001(2)
C25 0.0293(18) 0.041(2) 0.039(2) 0.0008(17) 0.0043(15) 0.0032(17)
C26 0.0291(18) 0.037(2) 0.040(2) -0.0053(17) 0.0092(15) 0.0004(17)
C27 0.049(2) 0.037(2) 0.051(2) -0.0092(18) 0.0076(19) 0.003(2)
C28 0.049(2) 0.059(3) 0.053(2) -0.019(2) 0.003(2) -0.009(2)
C29 0.034(2) 0.068(3) 0.045(2) 0.000(2) -0.0039(17) -0.003(2)
C30 0.039(2) 0.047(3) 0.052(2) 0.006(2) 0.0020(18) 0.003(2)
C31 0.038(2) 0.0220(19) 0.042(2) -0.0016(15) 0.0077(17) 0.0048(17)
C32 0.037(2) 0.040(2) 0.040(2) 0.0018(16) 0.0060(16) 0.0044(18)
C33 0.047(2) 0.055(3) 0.051(2) -0.0004(19) 0.0188(19) 0.002(2)
C34 0.037(2) 0.063(3) 0.070(3) 0.003(2) 0.013(2) 0.010(2)
C35 0.044(2) 0.065(3) 0.053(2) 0.004(2) -0.0048(19) 0.012(2)
S1 0.0655(7) 0.0523(7) 0.0500(6) 0.0017(5) 0.0033(5) -0.0036(6)
O1 0.172(4) 0.056(2) 0.063(2) 0.0154(16) -0.003(2) -0.003(2)
O2 0.128(3) 0.056(2) 0.079(2) -0.0180(17) -0.0072(19) -0.008(2)
O3 0.065(2) 0.107(3) 0.102(2) 0.008(2) 0.0299(19) 0.010(2)
C51 0.069(3) 0.068(4) 0.084(3) -0.011(3) 0.019(3) -0.002(3)
F1 0.073(2) 0.181(4) 0.195(4) -0.021(3) 0.066(2) -0.009(2)
F2 0.101(2) 0.088(2) 0.153(3) -0.048(2) -0.039(2) 0.005(2)
F3 0.100(2) 0.095(2) 0.113(2) 0.015(2) -0.0228(18) 0.017(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
Cu1 N5 2.022(3) . ?
Cu1 N1 2.039(3) . ?
Cu1 N2 2.072(3) . ?
Cu1 N6 2.097(3) . ?
N1 C5 1.335(4) . ?
N1 C1 1.349(4) . ?
N2 C6 1.343(4) . ?
N2 C10 1.344(4) . ?
N3 C15 1.328(5) . ?
N3 C11 1.335(4) . ?
N4 C11 1.393(4) . ?
N4 C6 1.420(4) . ?
N4 C5 1.429(4) . ?
N5 C21 1.337(4) . ?
N5 C25 1.347(4) . ?
N6 C26 1.337(4) . ?
N6 C30 1.342(4) . ?
N7 C31 1.322(4) . ?
N7 C35 1.340(5) . ?
N8 C31 1.406(4) . ?
N8 C26 1.429(4) . ?
N8 C25 1.434(4) . ?
C1 C2 1.369(5) . ?
C2 C3 1.361(5) . ?
C3 C4 1.375(5) . ?
C4 C5 1.377(5) . ?
C6 C7 1.377(5) . ?
C7 C8 1.366(5) . ?
C8 C9 1.386(5) . ?
C9 C10 1.359(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.369(5) . ?
C13 C14 1.374(6) . ?
C14 C15 1.357(6) . ?
C21 C22 1.365(5) . ?
C22 C23 1.370(6) . ?
C23 C24 1.375(5) . ?
C24 C25 1.365(5) . ?
C26 C27 1.374(5) . ?
C27 C28 1.378(5) . ?
C28 C29 1.375(5) . ?
C29 C30 1.370(5) . ?
C31 C32 1.385(4) . ?
C32 C33 1.367(5) . ?
C33 C34 1.373(5) . ?
C34 C35 1.365(5) . ?
S1 O3 1.410(3) . ?
S1 O1 1.418(3) . ?
S1 O2 1.437(3) . ?
S1 C51 1.802(5) . ?
C51 F1 1.272(5) . ?
C51 F2 1.328(5) . ?
C51 F3 1.341(5) . ?

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
N5 Cu1 N1 122.31(11) . . ?
N5 Cu1 N2 122.19(12) . . ?
N1 Cu1 N2 92.65(11) . . ?
N5 Cu1 N6 93.60(12) . . ?
N1 Cu1 N6 117.41(11) . . ?
N2 Cu1 N6 110.16(11) . . ?
C5 N1 C1 116.8(3) . . ?
C5 N1 Cu1 114.0(2) . . ?
C1 N1 Cu1 127.1(3) . . ?
C6 N2 C10 117.0(3) . . ?
C6 N2 Cu1 114.4(2) . . ?
C10 N2 Cu1 128.6(2) . . ?
C15 N3 C11 116.9(3) . . ?
C11 N4 C6 122.8(3) . . ?
C11 N4 C5 120.0(3) . . ?
C6 N4 C5 117.2(3) . . ?
C21 N5 C25 116.3(3) . . ?
C21 N5 Cu1 126.5(3) . . ?
C25 N5 Cu1 115.3(2) . . ?
C26 N6 C30 116.9(3) . . ?
C26 N6 Cu1 115.6(2) . . ?
C30 N6 Cu1 127.5(3) . . ?
C31 N7 C35 116.8(3) . . ?
C31 N8 C26 119.4(2) . . ?
C31 N8 C25 117.9(3) . . ?
C26 N8 C25 117.8(3) . . ?
N1 C1 C2 122.5(4) . . ?
C3 C2 C1 119.7(3) . . ?
C2 C3 C4 119.2(4) . . ?
C3 C4 C5 118.1(4) . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 N4 116.1(3) . . ?
C4 C5 N4 120.2(3) . . ?
N2 C6 C7 122.8(3) . . ?
N2 C6 N4 115.6(3) . . ?
C7 C6 N4 121.6(3) . . ?
C8 C7 C6 119.0(4) . . ?
C7 C8 C9 119.0(4) . . ?
C10 C9 C8 118.7(4) . . ?
N2 C10 C9 123.5(4) . . ?
N3 C11 C12 122.9(3) . . ?
N3 C11 N4 114.5(3) . . ?
C12 C11 N4 122.4(3) . . ?
C13 C12 C11 117.7(4) . . ?
C12 C13 C14 120.3(4) . . ?
C15 C14 C13 117.4(4) . . ?
N3 C15 C14 124.7(4) . . ?
N5 C21 C22 123.9(4) . . ?
C21 C22 C23 119.1(4) . . ?
C22 C23 C24 118.1(3) . . ?
C25 C24 C23 119.7(4) . . ?
N5 C25 C24 122.8(3) . . ?
N5 C25 N8 116.6(3) . . ?
C24 C25 N8 120.6(3) . . ?
N6 C26 C27 123.3(3) . . ?
N6 C26 N8 116.3(3) . . ?
C27 C26 N8 120.4(3) . . ?
C26 C27 C28 118.8(4) . . ?
C29 C28 C27 118.8(4) . . ?
C30 C29 C28 118.9(3) . . ?
N6 C30 C29 123.3(4) . . ?
N7 C31 C32 123.4(3) . . ?
N7 C31 N8 114.9(3) . . ?
C32 C31 N8 121.7(3) . . ?
C33 C32 C31 118.2(3) . . ?
C32 C33 C34 119.5(3) . . ?
C35 C34 C33 118.1(4) . . ?
N7 C35 C34 123.9(4) . . ?
O3 S1 O1 114.9(2) . . ?
O3 S1 O2 115.1(2) . . ?
O1 S1 O2 115.3(2) . . ?
O3 S1 C51 102.9(2) . . ?
O1 S1 C51 103.2(2) . . ?
O2 S1 C51 102.8(2) . . ?
F1 C51 F2 108.3(4) . . ?
F1 C51 F3 106.6(5) . . ?
F2 C51 F3 105.4(4) . . ?
F1 C51 S1 113.9(4) . . ?
F2 C51 S1 110.8(3) . . ?
F3 C51 S1 111.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        23.32
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.056

#===END