# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013
#######################################################################
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# CCDC
#
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#
# This CIF contains data from an original supplementary publication
# deposited with the CCDC, and may include chemical, crystal,
# experimental, refinement, atomic coordinates,
# anisotropic displacement parameters and molecular geometry data,
# as required by the journal to which it was submitted.
#
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# fide research purposes only. It may contain copyright material
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data_aja0951b
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C26 H24 Cu N6 O1 S, 2(Cl O4), H2 O, C2 H3 N '
_chemical_formula_sum 'C28 H29 Cl2 Cu N7 O10 S'
_chemical_formula_weight 790.08
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 triclinic
_symmetry_space_group_name_H-M P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 10.0397(9)
_cell_length_b 12.7362(9)
_cell_length_c 13.7012(10)
_cell_angle_alpha 96.995(5)
_cell_angle_beta 90.820(4)
_cell_angle_gamma 110.356(4)
_cell_volume 1627.3(2)
_cell_formula_units_Z 2
_cell_measurement_temperature 150(2)
_cell_measurement_reflns_used 4679
_cell_measurement_theta_min 1.50
_cell_measurement_theta_max 27.48
_exptl_crystal_description plate
_exptl_crystal_colour green
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.05
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.612
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 810
_exptl_absorpt_coefficient_mu 0.967
_exptl_absorpt_correction_type empirical
_exptl_absorpt_correction_T_min 0.7283
_exptl_absorpt_correction_T_max 0.9532
_exptl_absorpt_process_details Denzo/Scalepack
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 150(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 KappaCCD
_diffrn_measurement_method CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 10702
_diffrn_reflns_av_R_equivalents 0.0469
_diffrn_reflns_av_unetI/netI 0.0901
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_theta_min 1.50
_diffrn_reflns_theta_max 27.48
_reflns_number_total 7343
_reflns_number_gt 4679
_reflns_threshold_expression >2\s(I)
_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_solution 'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material 'WinGX publication routines (Farrugia, 1999)'
_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^ > 2\s(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.
H atoms were positioned geometrically and refined using a riding model with
U~iso~(H) = 1.2 times U~eq~ for the associated atom (1.5 times
for methyl groups with free rotation about the C-C bond). The
perchlorate ions are disordered with two components. Refinement of
the disorder was performed using PART 1, PART 2 and FVAR in SHELX. The
ions were restrained using the SAME instruction in SHELX to give
similar bond distances and angles and
atoms in close proximity were refined with similar displacement
parameters using the SIMU instructions in SHELX.
;
_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^)+(0.0770P)^2^+6.7239P] 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 none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 7343
_refine_ls_number_parameters 542
_refine_ls_number_restraints 441
_refine_ls_R_factor_all 0.1435
_refine_ls_R_factor_gt 0.0881
_refine_ls_wR_factor_ref 0.2307
_refine_ls_wR_factor_gt 0.2001
_refine_ls_goodness_of_fit_ref 1.076
_refine_ls_restrained_S_all 1.080
_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
C1 C 0.0514(8) 0.1591(5) 0.7355(5) 0.0463(16) Uani 1 1 d . . .
H1A H 0.0963 0.1055 0.7066 0.056 Uiso 1 1 calc R . .
H1B H -0.0434 0.1151 0.7567 0.056 Uiso 1 1 calc R . .
C2 C 0.1429(7) 0.2352(5) 0.8228(5) 0.0406(15) Uani 1 1 d . . .
C3 C 0.2298(7) 0.2024(6) 0.8813(5) 0.0460(16) Uani 1 1 d . . .
H3 H 0.2348 0.1289 0.8681 0.055 Uiso 1 1 calc R . .
C4 C 0.3102(8) 0.2788(6) 0.9599(5) 0.0490(17) Uani 1 1 d . . .
H4 H 0.3707 0.2580 1.0015 0.059 Uiso 1 1 calc R . .
C5 C 0.3012(7) 0.3853(6) 0.9770(5) 0.0411(14) Uani 1 1 d . . .
H5 H 0.3549 0.4390 1.0303 0.049 Uiso 1 1 calc R . .
C6 C 0.2128(7) 0.4111(5) 0.9149(4) 0.0373(13) Uani 1 1 d . . .
C7 C 0.1174(6) 0.5681(5) 0.9069(4) 0.0329(13) Uani 1 1 d . . .
C8 C 0.2606(7) 0.7478(5) 1.0080(4) 0.0380(14) Uani 1 1 d . . .
C9 C 0.2647(7) 0.8625(5) 1.0478(4) 0.0377(14) Uani 1 1 d . . .
C10 C 0.3916(8) 0.9360(6) 1.0962(5) 0.0508(17) Uani 1 1 d . . .
H10 H 0.4711 0.9124 1.1010 0.061 Uiso 1 1 calc R . .
C11 C 0.4022(8) 1.0433(6) 1.1373(6) 0.059(2) Uani 1 1 d . . .
H11 H 0.4892 1.0935 1.1700 0.071 Uiso 1 1 calc R . .
C12 C 0.2866(9) 1.0781(6) 1.1312(5) 0.0522(18) Uani 1 1 d . . .
H12 H 0.2947 1.1521 1.1595 0.063 Uiso 1 1 calc R . .
C13 C 0.1601(8) 1.0060(5) 1.0843(5) 0.0493(17) Uani 1 1 d . . .
H13 H 0.0807 1.0299 1.0812 0.059 Uiso 1 1 calc R . .
C14 C 0.1481(7) 0.8982(5) 1.0414(4) 0.0416(15) Uani 1 1 d . . .
H14 H 0.0613 0.8490 1.0078 0.050 Uiso 1 1 calc R . .
C15 C -0.0879(8) 0.1699(5) 0.5908(5) 0.0511(18) Uani 1 1 d . . .
H15A H -0.0983 0.0892 0.5773 0.061 Uiso 1 1 calc R . .
H15B H -0.0725 0.2019 0.5279 0.061 Uiso 1 1 calc R . .
C16 C -0.2208(8) 0.1798(5) 0.6323(5) 0.0505(18) Uani 1 1 d . . .
C17 C -0.3551(10) 0.1022(6) 0.6003(6) 0.066(2) Uani 1 1 d . . .
H17 H -0.3653 0.0372 0.5545 0.079 Uiso 1 1 calc R . .
C18 C -0.4741(10) 0.1220(7) 0.6368(6) 0.073(3) Uani 1 1 d . . .
H18 H -0.5673 0.0710 0.6161 0.088 Uiso 1 1 calc R . .
C19 C -0.4543(9) 0.2161(7) 0.7029(6) 0.064(2) Uani 1 1 d . . .
H19 H -0.5346 0.2306 0.7285 0.077 Uiso 1 1 calc R . .
C20 C -0.3205(7) 0.2896(6) 0.7326(5) 0.0467(16) Uani 1 1 d . . .
H20 H -0.3091 0.3550 0.7782 0.056 Uiso 1 1 calc R . .
C21 C 0.1679(8) 0.2747(5) 0.6084(5) 0.0479(16) Uani 1 1 d . . .
H21A H 0.1693 0.2176 0.5528 0.058 Uiso 1 1 calc R . .
H21B H 0.2520 0.2897 0.6538 0.058 Uiso 1 1 calc R . .
C22 C 0.1746(8) 0.3821(5) 0.5700(5) 0.0440(15) Uani 1 1 d . . .
C23 C 0.2377(9) 0.4164(6) 0.4854(5) 0.062(2) Uani 1 1 d . . .
H23 H 0.2715 0.3676 0.4430 0.074 Uiso 1 1 calc R . .
C24 C 0.2517(11) 0.5213(7) 0.4625(6) 0.075(3) Uani 1 1 d . . .
H24 H 0.2974 0.5468 0.4051 0.090 Uiso 1 1 calc R . .
C25 C 0.1985(10) 0.5895(6) 0.5236(5) 0.062(2) Uani 1 1 d . . .
H25 H 0.2083 0.6630 0.5097 0.075 Uiso 1 1 calc R . .
C26 C 0.1316(8) 0.5495(5) 0.6047(5) 0.0449(15) Uani 1 1 d . . .
H26 H 0.0924 0.5957 0.6457 0.054 Uiso 1 1 calc R . .
C27 C 0.5419(9) 0.7830(9) 0.6131(8) 0.092(3) Uani 1 1 d DU . .
H27A H 0.5335 0.7282 0.6591 0.138 Uiso 1 1 calc R . .
H27B H 0.5000 0.7429 0.5481 0.138 Uiso 1 1 calc R . .
H27C H 0.4914 0.8336 0.6372 0.138 Uiso 1 1 calc R . .
C28 C 0.6878(8) 0.8474(9) 0.6058(10) 0.107(4) Uani 1 1 d DU . .
N1 N 0.0361(6) 0.2309(4) 0.6610(4) 0.0420(13) Uani 1 1 d . . .
N2 N 0.1335(5) 0.3394(4) 0.8398(3) 0.0348(11) Uani 1 1 d . . .
N3 N 0.2113(5) 0.5225(4) 0.9321(3) 0.0348(11) Uani 1 1 d . . .
H3A H 0.2875 0.5711 0.9660 0.042 Uiso 1 1 calc R . .
N4 N 0.1454(5) 0.6787(4) 0.9450(4) 0.0373(11) Uani 1 1 d . . .
H4A H 0.0840 0.7094 0.9277 0.045 Uiso 1 1 calc R . .
N5 N -0.2041(6) 0.2711(4) 0.6982(4) 0.0419(12) Uani 1 1 d . . .
N6 N 0.1191(6) 0.4477(4) 0.6288(3) 0.0379(12) Uani 1 1 d . . .
N7 N 0.8137(9) 0.8962(7) 0.6043(7) 0.100(3) Uani 1 1 d DU . .
O1 O 0.3545(5) 0.7134(4) 1.0319(3) 0.0489(11) Uani 1 1 d . . .
S1 S -0.03689(18) 0.50373(14) 0.83795(12) 0.0443(4) Uani 1 1 d . . .
Cu1 Cu 0.00354(8) 0.36358(6) 0.73917(5) 0.0365(2) Uani 1 1 d . . .
O2 O 0.4970(14) 0.6234(11) 0.8402(9) 0.058(3) Uani 0.546(17) 1 d PDU A 1
O3 O 0.4926(14) 0.5679(14) 0.6676(7) 0.076(3) Uani 0.546(17) 1 d PDU A 1
O4 O 0.4480(15) 0.4370(8) 0.7712(12) 0.089(4) Uani 0.546(17) 1 d PDU A 1
O5 O 0.6766(10) 0.5647(12) 0.7728(11) 0.063(3) Uani 0.546(17) 1 d PDU A 1
Cl1 Cl 0.5302(9) 0.5520(7) 0.7635(6) 0.055(2) Uani 0.546(17) 1 d PDU A 1
O2A O 0.470(2) 0.6187(15) 0.8115(14) 0.084(5) Uani 0.454(17) 1 d PDU A 2
O3A O 0.4659(15) 0.4961(18) 0.6649(9) 0.086(4) Uani 0.454(17) 1 d PDU A 2
O4A O 0.5067(19) 0.4486(11) 0.8137(11) 0.076(4) Uani 0.454(17) 1 d PDU A 2
O5A O 0.6804(13) 0.5998(14) 0.7549(13) 0.069(4) Uani 0.454(17) 1 d PDU A 2
Cl1A Cl 0.5311(12) 0.5429(9) 0.7609(7) 0.057(2) Uani 0.454(17) 1 d PDU A 2
O6 O 0.2527(16) 0.9866(9) 0.7505(10) 0.096(5) Uani 0.478(9) 1 d PDU B 1
O7 O 0.2402(11) 0.8017(8) 0.7648(7) 0.061(3) Uani 0.478(9) 1 d PDU B 1
O8 O 0.2703(15) 0.8666(11) 0.6148(7) 0.073(4) Uani 0.478(9) 1 d PDU B 1
O9 O 0.0515(11) 0.8322(15) 0.6857(15) 0.118(7) Uani 0.478(9) 1 d PDU B 1
Cl2 Cl 0.2020(9) 0.8722(7) 0.7055(6) 0.0526(19) Uani 0.478(9) 1 d PDU B 1
O6A O 0.3072(14) 0.8530(13) 0.6555(12) 0.104(5) Uani 0.522(9) 1 d PDU B 2
O7A O 0.1897(12) 0.9778(8) 0.6322(8) 0.074(3) Uani 0.522(9) 1 d PDU B 2
O8A O 0.2107(16) 0.9284(12) 0.7867(7) 0.111(5) Uani 0.522(9) 1 d PDU B 2
O9A O 0.0618(10) 0.7919(7) 0.6633(9) 0.053(3) Uani 0.522(9) 1 d PDU B 2
Cl2A Cl 0.1902(9) 0.8885(7) 0.6853(6) 0.068(2) Uani 0.522(9) 1 d PDU B 2
O10 O 0.9329(5) 0.7533(4) 0.8609(3) 0.0492(11) Uani 1 1 d D C 2
H1W H 0.853(5) 0.691(4) 0.841(4) 0.074 Uiso 1 1 d D D 2
H2W H 0.985(6) 0.772(6) 0.807(3) 0.074 Uiso 1 1 d D E 2
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
C1 0.070(5) 0.032(3) 0.044(4) 0.010(3) 0.009(3) 0.025(3)
C2 0.048(4) 0.038(3) 0.043(3) 0.012(3) 0.020(3) 0.021(3)
C3 0.053(4) 0.042(3) 0.056(4) 0.022(3) 0.020(3) 0.027(3)
C4 0.048(4) 0.065(4) 0.048(4) 0.025(3) 0.012(3) 0.031(4)
C5 0.040(4) 0.050(4) 0.040(3) 0.015(3) 0.010(3) 0.020(3)
C6 0.043(4) 0.042(3) 0.028(3) 0.007(2) 0.008(3) 0.017(3)
C7 0.032(3) 0.039(3) 0.025(3) 0.004(2) 0.007(2) 0.010(3)
C8 0.035(3) 0.047(3) 0.032(3) 0.001(3) 0.005(3) 0.015(3)
C9 0.047(4) 0.038(3) 0.026(3) 0.005(2) 0.003(3) 0.012(3)
C10 0.044(4) 0.045(4) 0.061(4) -0.002(3) -0.002(3) 0.016(3)
C11 0.054(5) 0.046(4) 0.066(5) -0.012(3) -0.013(4) 0.009(3)
C12 0.072(5) 0.037(3) 0.044(4) 0.003(3) 0.000(3) 0.016(3)
C13 0.064(5) 0.040(3) 0.047(4) 0.001(3) 0.002(3) 0.024(3)
C14 0.050(4) 0.038(3) 0.035(3) 0.001(3) 0.000(3) 0.015(3)
C15 0.076(5) 0.035(3) 0.034(3) -0.002(3) 0.003(3) 0.012(3)
C16 0.065(5) 0.038(3) 0.036(3) 0.009(3) 0.000(3) 0.002(3)
C17 0.077(6) 0.049(4) 0.044(4) -0.001(3) -0.003(4) -0.008(4)
C18 0.058(5) 0.064(5) 0.063(5) 0.006(4) -0.001(4) -0.019(4)
C19 0.050(5) 0.075(5) 0.055(5) 0.016(4) 0.005(4) 0.004(4)
C20 0.049(4) 0.048(4) 0.041(4) 0.011(3) 0.001(3) 0.013(3)
C21 0.066(5) 0.044(4) 0.039(4) 0.006(3) 0.017(3) 0.026(3)
C22 0.059(4) 0.034(3) 0.034(3) 0.003(3) 0.009(3) 0.010(3)
C23 0.094(6) 0.051(4) 0.035(4) 0.004(3) 0.021(4) 0.020(4)
C24 0.114(8) 0.055(5) 0.041(4) 0.016(4) 0.021(4) 0.009(5)
C25 0.100(7) 0.043(4) 0.041(4) 0.012(3) 0.009(4) 0.019(4)
C26 0.057(4) 0.041(3) 0.037(3) 0.004(3) 0.002(3) 0.018(3)
C27 0.091(6) 0.103(6) 0.092(6) 0.024(5) 0.001(5) 0.044(5)
C28 0.113(7) 0.121(7) 0.120(7) 0.018(6) 0.010(6) 0.079(6)
N1 0.060(4) 0.030(2) 0.035(3) 0.001(2) 0.005(2) 0.016(2)
N2 0.043(3) 0.035(3) 0.030(2) 0.007(2) 0.009(2) 0.016(2)
N3 0.040(3) 0.037(3) 0.030(2) 0.000(2) 0.003(2) 0.018(2)
N4 0.039(3) 0.039(3) 0.035(3) 0.001(2) 0.002(2) 0.018(2)
N5 0.049(3) 0.039(3) 0.034(3) 0.010(2) 0.001(2) 0.010(2)
N6 0.051(3) 0.032(2) 0.027(2) 0.003(2) 0.005(2) 0.010(2)
N7 0.125(7) 0.068(5) 0.096(5) 0.002(4) 0.005(5) 0.022(5)
O1 0.046(3) 0.050(3) 0.050(3) -0.008(2) -0.010(2) 0.022(2)
S1 0.0416(9) 0.0437(9) 0.0470(9) -0.0068(7) -0.0033(7) 0.0188(7)
Cu1 0.0456(5) 0.0320(4) 0.0319(4) 0.0011(3) 0.0023(3) 0.0146(3)
O2 0.043(5) 0.080(5) 0.053(6) -0.004(4) 0.002(4) 0.028(4)
O3 0.075(6) 0.095(7) 0.060(5) 0.021(5) -0.005(4) 0.031(5)
O4 0.078(6) 0.085(6) 0.093(7) 0.002(5) 0.013(6) 0.016(5)
O5 0.044(5) 0.072(6) 0.069(6) -0.001(5) -0.003(4) 0.019(4)
Cl1 0.043(3) 0.080(3) 0.037(3) 0.007(3) 0.003(3) 0.015(3)
O2A 0.072(7) 0.099(7) 0.080(8) 0.007(6) 0.012(6) 0.031(6)
O3A 0.070(6) 0.097(8) 0.079(6) 0.007(6) -0.010(5) 0.017(6)
O4A 0.080(7) 0.077(6) 0.062(6) 0.020(5) 0.008(5) 0.012(5)
O5A 0.057(6) 0.081(7) 0.056(6) 0.013(6) 0.008(5) 0.008(5)
Cl1A 0.046(4) 0.080(4) 0.045(4) 0.017(3) 0.011(3) 0.017(3)
O6 0.118(8) 0.074(7) 0.088(8) -0.004(6) 0.040(7) 0.027(6)
O7 0.062(6) 0.062(6) 0.062(6) 0.023(5) 0.000(5) 0.019(5)
O8 0.092(8) 0.068(6) 0.042(6) -0.003(5) 0.004(6) 0.010(6)
O9 0.103(9) 0.132(10) 0.121(10) 0.048(8) -0.004(7) 0.033(7)
Cl2 0.048(3) 0.054(3) 0.043(3) 0.013(2) 0.003(2) 0.001(2)
O6A 0.096(8) 0.102(8) 0.125(9) 0.000(7) -0.001(7) 0.052(6)
O7A 0.070(6) 0.063(6) 0.087(7) 0.021(5) 0.018(5) 0.017(5)
O8A 0.123(8) 0.096(8) 0.084(7) -0.004(6) 0.021(7) 0.006(6)
O9A 0.059(6) 0.035(5) 0.058(6) 0.005(4) -0.005(4) 0.010(4)
Cl2A 0.067(4) 0.057(3) 0.063(4) -0.005(3) 0.011(3) 0.007(2)
O10 0.045(3) 0.048(3) 0.053(3) 0.000(2) 0.003(2) 0.017(2)
_geom_special_details
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.491(8) . ?
C1 C2 1.509(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.356(7) . ?
C2 C3 1.376(9) . ?
C3 C4 1.390(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(9) . ?
C5 H5 0.9500 . ?
C6 N2 1.330(8) . ?
C6 N3 1.416(8) . ?
C7 N3 1.328(7) . ?
C7 N4 1.371(7) . ?
C7 S1 1.688(6) . ?
C8 O1 1.224(7) . ?
C8 N4 1.392(8) . ?
C8 C9 1.483(9) . ?
C9 C10 1.391(9) . ?
C9 C14 1.401(9) . ?
C10 C11 1.380(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N1 1.479(9) . ?
C15 C16 1.497(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N5 1.341(8) . ?
C16 C17 1.392(10) . ?
C17 C18 1.392(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(10) . ?
C19 H19 0.9500 . ?
C20 N5 1.350(9) . ?
C20 H20 0.9500 . ?
C21 N1 1.482(9) . ?
C21 C22 1.505(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N6 1.353(8) . ?
C22 C23 1.374(9) . ?
C23 C24 1.370(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(10) . ?
C25 H25 0.9500 . ?
C26 N6 1.342(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.4202(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N7 1.2005(11) . ?
N1 Cu1 2.016(5) . ?
N2 Cu1 2.007(5) . ?
N3 H3A 0.8800 . ?
N4 H4A 0.8800 . ?
N5 Cu1 2.036(5) . ?
N6 Cu1 2.088(5) . ?
S1 Cu1 2.2615(17) . ?
O2 Cl1 1.425(6) . ?
O3 Cl1 1.420(6) . ?
O4 Cl1 1.428(7) . ?
O5 Cl1 1.424(6) . ?
O2A Cl1A 1.430(8) . ?
O3A Cl1A 1.423(8) . ?
O4A Cl1A 1.428(9) . ?
O5A Cl1A 1.429(8) . ?
O6 Cl2 1.421(9) . ?
O7 Cl2 1.422(9) . ?
O8 Cl2 1.434(9) . ?
O9 Cl2 1.427(8) . ?
O6A Cl2A 1.444(9) . ?
O7A Cl2A 1.425(9) . ?
O8A Cl2A 1.407(9) . ?
O9A Cl2A 1.436(7) . ?
O10 H1W 0.918(10) . ?
O10 H2W 0.918(10) . ?
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 C1 C2 108.5(5) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C3 121.9(6) . . ?
N2 C2 C1 115.0(5) . . ?
C3 C2 C1 123.1(6) . . ?
C2 C3 C4 118.8(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 118.0(6) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
N2 C6 C5 124.0(6) . . ?
N2 C6 N3 119.7(5) . . ?
C5 C6 N3 116.3(5) . . ?
N3 C7 N4 116.4(5) . . ?
N3 C7 S1 127.6(4) . . ?
N4 C7 S1 116.0(4) . . ?
O1 C8 N4 120.7(5) . . ?
O1 C8 C9 120.9(5) . . ?
N4 C8 C9 118.4(5) . . ?
C10 C9 C14 119.5(6) . . ?
C10 C9 C8 116.8(6) . . ?
C14 C9 C8 123.7(6) . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 119.7(6) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
N1 C15 C16 110.4(5) . . ?
N1 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N5 C16 C17 121.6(8) . . ?
N5 C16 C15 116.3(6) . . ?
C17 C16 C15 122.0(7) . . ?
C18 C17 C16 118.5(7) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C19 C18 C17 118.7(7) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 120.7(8) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
N5 C20 C19 121.2(7) . . ?
N5 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N1 C21 C22 109.8(5) . . ?
N1 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
N1 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
N6 C22 C23 121.3(6) . . ?
N6 C22 C21 114.4(5) . . ?
C23 C22 C21 124.3(6) . . ?
C24 C23 C22 119.6(7) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.2(7) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 118.8(7) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N6 C26 C25 122.6(6) . . ?
N6 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 C27 174.7(13) . . ?
C15 N1 C21 111.0(5) . . ?
C15 N1 C1 111.5(5) . . ?
C21 N1 C1 111.8(5) . . ?
C15 N1 Cu1 109.2(4) . . ?
C21 N1 Cu1 108.0(4) . . ?
C1 N1 Cu1 105.1(4) . . ?
C6 N2 C2 118.0(5) . . ?
C6 N2 Cu1 129.5(4) . . ?
C2 N2 Cu1 112.4(4) . . ?
C7 N3 C6 132.5(5) . . ?
C7 N3 H3A 113.8 . . ?
C6 N3 H3A 113.8 . . ?
C7 N4 C8 126.9(5) . . ?
C7 N4 H4A 116.6 . . ?
C8 N4 H4A 116.6 . . ?
C16 N5 C20 119.2(6) . . ?
C16 N5 Cu1 113.2(5) . . ?
C20 N5 Cu1 127.5(4) . . ?
C26 N6 C22 118.4(5) . . ?
C26 N6 Cu1 128.8(4) . . ?
C22 N6 Cu1 112.4(4) . . ?
C7 S1 Cu1 103.7(2) . . ?
N2 Cu1 N1 82.5(2) . . ?
N2 Cu1 N5 129.3(2) . . ?
N1 Cu1 N5 82.7(2) . . ?
N2 Cu1 N6 110.9(2) . . ?
N1 Cu1 N6 81.8(2) . . ?
N5 Cu1 N6 114.4(2) . . ?
N2 Cu1 S1 94.21(14) . . ?
N1 Cu1 S1 175.06(16) . . ?
N5 Cu1 S1 96.66(16) . . ?
N6 Cu1 S1 102.90(14) . . ?
O3 Cl1 O5 110.9(7) . . ?
O3 Cl1 O2 113.5(8) . . ?
O5 Cl1 O2 110.6(7) . . ?
O3 Cl1 O4 104.5(8) . . ?
O5 Cl1 O4 107.8(8) . . ?
O2 Cl1 O4 109.2(7) . . ?
O3A Cl1A O4A 105.3(9) . . ?
O3A Cl1A O5A 109.9(8) . . ?
O4A Cl1A O5A 110.0(9) . . ?
O3A Cl1A O2A 113.0(9) . . ?
O4A Cl1A O2A 108.7(9) . . ?
O5A Cl1A O2A 109.8(9) . . ?
O6 Cl2 O7 111.3(8) . . ?
O6 Cl2 O9 110.8(10) . . ?
O7 Cl2 O9 110.4(9) . . ?
O6 Cl2 O8 108.0(8) . . ?
O7 Cl2 O8 106.8(9) . . ?
O9 Cl2 O8 109.5(10) . . ?
O8A Cl2A O7A 109.2(9) . . ?
O8A Cl2A O9A 111.5(9) . . ?
O7A Cl2A O9A 111.4(8) . . ?
O8A Cl2A O6A 108.7(9) . . ?
O7A Cl2A O6A 108.7(9) . . ?
O9A Cl2A O6A 107.3(8) . . ?
H1W O10 H2W 108.3(16) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O1 0.88 1.81 2.559(6) 141.2 .
N4 H4A O10 0.88 2.03 2.896(7) 167.1 1_455
O10 H1W O5A 0.918(10) 1.99(4) 2.848(14) 155(7) .
O10 H2W O9A 0.918(10) 2.14(2) 3.038(13) 167(6) 1_655
O10 H2W O8A 0.918(10) 2.49(5) 3.177(16) 132(5) 1_655
_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max 0.864
_refine_diff_density_min -1.303
_refine_diff_density_rms 0.112
_database_code_depnum_ccdc_archive 'CCDC 931641'