# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2011


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       christophe.denauwer@sfr.fr
_publ_contact_author_name        'Christophe Den Auwer'
loop_
_publ_author_name
'Janeth Lozano-Rodriguez'
'Roy Copping'
'Sebastien Petit'
'Pier Lorenzo Solari'
'Philippe Guilbaud'
'Jose Mustre de Leon'
'Christophe Den Auwer'

data_rcseb4absx2
_database_code_depnum_ccdc_archive 'CCDC 843241'
#TrackingRef '- Crystal1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H108 Lu N9 O6 S4'
_chemical_formula_weight         1258.68

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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fddd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   24.921(4)
_cell_length_b                   25.341(4)
_cell_length_c                   41.507(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26213(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      4.94
_cell_measurement_theta_max      26.79

_exptl_crystal_description       colourless
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10656
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4867
_exptl_absorpt_correction_T_max  0.6784
_exptl_absorpt_process_details   'SADABS 2008/1 Bruker AXS Madison WI USA'

_exptl_special_details           
;
All none H atoms were refined anisotropically without
restraints and hydrogen positions calculated.
The C25-26 bond was refined with a DFIX 1.54 restraint
to stabilize the bond distance.
;

_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  
;
Bruker Nonius Kappa APEX II CCD diffractometer
;
_diffrn_measurement_method       
;
\w rotation to cover a hemisphere of reciprocal space
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53726
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0099
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         4.86
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6622
_reflns_number_gt                5909
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'

_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^)+(0.0361P)^2^+152.0557P] 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         6622
_refine_ls_number_parameters     332
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.062
_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 0.78064(10) 0.40845(11) 0.17790(6) 0.0324(6) Uani 1 1 d . . .
C2 C 0.97486(10) 0.41243(10) 0.06627(6) 0.0300(5) Uani 1 1 d . . .
C3 C 0.91893(12) 0.62878(11) 0.06272(7) 0.0365(6) Uani 1 1 d . . .
H3A H 0.9236 0.6569 0.0790 0.044 Uiso 1 1 calc R . .
H3B H 0.9114 0.5956 0.0744 0.044 Uiso 1 1 calc R . .
C4 C 0.97090(13) 0.62233(12) 0.04500(8) 0.0431(7) Uani 1 1 d . . .
H4A H 0.9867 0.6574 0.0404 0.052 Uiso 1 1 calc R . .
H4B H 0.9646 0.6040 0.0243 0.052 Uiso 1 1 calc R . .
C5 C 1.00926(13) 0.59009(13) 0.06590(9) 0.0505(8) Uani 1 1 d . . .
H5A H 1.0139 0.6080 0.0869 0.061 Uiso 1 1 calc R . .
H5B H 0.9933 0.5549 0.0700 0.061 Uiso 1 1 calc R . .
C6 C 1.06345(16) 0.5831(2) 0.05036(14) 0.0864(16) Uani 1 1 d . . .
H6A H 1.0591 0.5660 0.0293 0.130 Uiso 1 1 calc R . .
H6B H 1.0861 0.5610 0.0642 0.130 Uiso 1 1 calc R . .
H6C H 1.0804 0.6177 0.0475 0.130 Uiso 1 1 calc R . .
C7 C 0.85942(11) 0.59901(11) 0.01770(6) 0.0320(5) Uani 1 1 d . . .
H7A H 0.8234 0.6050 0.0084 0.038 Uiso 1 1 calc R . .
H7B H 0.8859 0.6025 0.0000 0.038 Uiso 1 1 calc R . .
C8 C 0.86173(12) 0.54281(11) 0.03036(7) 0.0340(6) Uani 1 1 d . . .
H8A H 0.8394 0.5398 0.0500 0.041 Uiso 1 1 calc R . .
H8B H 0.8992 0.5338 0.0361 0.041 Uiso 1 1 calc R . .
C9 C 0.84136(12) 0.50464(11) 0.00487(7) 0.0392(6) Uani 1 1 d . . .
H9A H 0.8045 0.5149 -0.0015 0.047 Uiso 1 1 calc R . .
H9B H 0.8645 0.5070 -0.0144 0.047 Uiso 1 1 calc R . .
C10 C 0.84098(15) 0.44802(12) 0.01701(8) 0.0506(8) Uani 1 1 d . . .
H10A H 0.8767 0.4388 0.0251 0.076 Uiso 1 1 calc R . .
H10B H 0.8314 0.4242 -0.0007 0.076 Uiso 1 1 calc R . .
H10C H 0.8146 0.4445 0.0344 0.076 Uiso 1 1 calc R . .
C11 C 0.87823(12) 0.69319(12) 0.02378(7) 0.0375(6) Uani 1 1 d . . .
H11A H 0.8471 0.6982 0.0093 0.045 Uiso 1 1 calc R . .
H11B H 0.9106 0.6896 0.0101 0.045 Uiso 1 1 calc R . .
C12 C 0.88433(15) 0.74229(12) 0.04472(8) 0.0488(8) Uani 1 1 d . . .
H12A H 0.9171 0.7389 0.0581 0.059 Uiso 1 1 calc R . .
H12B H 0.8532 0.7450 0.0594 0.059 Uiso 1 1 calc R . .
C13 C 0.82437(12) 0.64690(11) 0.06628(7) 0.0373(6) Uani 1 1 d . . .
H13A H 0.8194 0.6121 0.0767 0.045 Uiso 1 1 calc R . .
H13B H 0.8353 0.6720 0.0833 0.045 Uiso 1 1 calc R . .
C14 C 0.77072(12) 0.66453(12) 0.05335(8) 0.0443(7) Uani 1 1 d . . .
H14A H 0.7554 0.6369 0.0392 0.053 Uiso 1 1 calc R . .
H14B H 0.7750 0.6972 0.0406 0.053 Uiso 1 1 calc R . .
C15 C 0.73342(15) 0.67452(15) 0.08182(10) 0.0623(10) Uani 1 1 d . . .
H15A H 0.7332 0.6429 0.0958 0.075 Uiso 1 1 calc R . .
H15B H 0.7478 0.7043 0.0946 0.075 Uiso 1 1 calc R . .
C16 C 0.67682(16) 0.68703(19) 0.07221(15) 0.0894(16) Uani 1 1 d . . .
H16A H 0.6763 0.7196 0.0594 0.134 Uiso 1 1 calc R . .
H16B H 0.6549 0.6918 0.0916 0.134 Uiso 1 1 calc R . .
H16C H 0.6623 0.6579 0.0593 0.134 Uiso 1 1 calc R . .
C17 C 0.16315(11) 0.45307(11) 0.08829(7) 0.0357(6) Uani 1 1 d . . .
H17A H 0.1319 0.4757 0.0935 0.043 Uiso 1 1 calc R . .
H17B H 0.1551 0.4338 0.0681 0.043 Uiso 1 1 calc R . .
C18 C 0.17290(10) 0.41407(10) 0.11546(6) 0.0277(5) Uani 1 1 d . . .
H18A H 0.2026 0.3903 0.1090 0.033 Uiso 1 1 calc R . .
H18B H 0.1850 0.4340 0.1347 0.033 Uiso 1 1 calc R . .
C19 C 0.10862(10) 0.34680(10) 0.09646(6) 0.0290(5) Uani 1 1 d . . .
H19A H 0.1411 0.3293 0.0878 0.035 Uiso 1 1 calc R . .
H19B H 0.0947 0.3705 0.0794 0.035 Uiso 1 1 calc R . .
C20 C 0.06659(11) 0.30453(11) 0.10304(7) 0.0355(6) Uani 1 1 d . . .
H20A H 0.0340 0.3209 0.1123 0.043 Uiso 1 1 calc R . .
H20B H 0.0807 0.2786 0.1187 0.043 Uiso 1 1 calc R . .
C21 C 0.05285(12) 0.27694(12) 0.07149(8) 0.0431(7) Uani 1 1 d . . .
H21A H 0.0316 0.3012 0.0578 0.052 Uiso 1 1 calc R . .
H21B H 0.0865 0.2685 0.0599 0.052 Uiso 1 1 calc R . .
C22 C 0.02122(14) 0.22654(13) 0.07684(10) 0.0557(9) Uani 1 1 d . . .
H22A H 0.0433 0.2012 0.0887 0.084 Uiso 1 1 calc R . .
H22B H 0.0111 0.2114 0.0560 0.084 Uiso 1 1 calc R . .
H22C H -0.0112 0.2345 0.0893 0.084 Uiso 1 1 calc R . .
C23 C 0.21293(12) 0.48731(12) 0.08361(7) 0.0390(6) Uani 1 1 d . . .
H23A H 0.2446 0.4641 0.0811 0.047 Uiso 1 1 calc R . .
H23B H 0.2089 0.5078 0.0635 0.047 Uiso 1 1 calc R . .
C24 C 0.22302(15) 0.52503(13) 0.11111(8) 0.0515(8) Uani 1 1 d . . .
H24A H 0.1920 0.5485 0.1136 0.077 Uiso 1 1 calc R . .
H24B H 0.2551 0.5461 0.1065 0.077 Uiso 1 1 calc R . .
H24C H 0.2284 0.5050 0.1310 0.077 Uiso 1 1 calc R . .
Lu1 Lu 0.8750 0.3750 0.119297(3) 0.02671(6) Uani 1 2 d S . .
N1 N 0.81153(9) 0.39660(10) 0.15842(6) 0.0379(5) Uani 1 1 d . . .
N2 N 0.94233(9) 0.39462(10) 0.08285(6) 0.0366(5) Uani 1 1 d . . .
N3 N 0.87666(10) 0.48599(10) 0.11906(5) 0.0366(6) Uani 1 1 d . . .
N4 N 0.87038(9) 0.64222(9) 0.04242(5) 0.0314(5) Uani 1 1 d . . .
N5 N 0.1250 0.38035(11) 0.1250 0.0252(6) Uani 1 2 d S . .
O1 O 0.84577(8) 0.45994(8) 0.10072(5) 0.0398(5) Uani 1 1 d . . .
O2 O 0.90700(8) 0.45947(8) 0.13719(5) 0.0387(4) Uani 1 1 d . . .
O3 O 0.87694(10) 0.53479(10) 0.11898(5) 0.0525(6) Uani 1 1 d . . .
S1 S 0.73694(3) 0.42532(4) 0.20513(2) 0.0488(2) Uani 1 1 d . . .
S2 S 1.02088(3) 0.43836(3) 0.043359(19) 0.04639(19) Uani 1 1 d . . .
C25 C 0.8881(2) 0.79252(17) 0.02440(12) 0.0938(17) Uani 1 1 d D . .
H25A H 0.8586 0.7926 0.0084 0.113 Uiso 1 1 calc R . .
H25B H 0.8833 0.8236 0.0386 0.113 Uiso 1 1 calc R . .
C26 C 0.9410(2) 0.7975(2) 0.00687(15) 0.1064(18) Uani 1 1 d D . .
H26A H 0.9699 0.8025 0.0226 0.160 Uiso 1 1 calc R . .
H26B H 0.9397 0.8278 -0.0077 0.160 Uiso 1 1 calc R . .
H26C H 0.9477 0.7653 -0.0056 0.160 Uiso 1 1 calc R . .

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 0.0304(13) 0.0358(14) 0.0310(13) -0.0019(11) -0.0017(11) -0.0059(11)
C2 0.0312(13) 0.0335(13) 0.0254(12) -0.0022(10) -0.0025(10) 0.0018(11)
C3 0.0437(16) 0.0365(14) 0.0293(13) 0.0000(11) -0.0081(12) -0.0028(12)
C4 0.0408(16) 0.0463(17) 0.0422(16) 0.0025(13) -0.0041(13) -0.0048(13)
C5 0.0489(18) 0.0463(18) 0.056(2) 0.0072(15) -0.0069(15) -0.0010(14)
C6 0.045(2) 0.091(3) 0.122(4) 0.052(3) 0.005(2) 0.005(2)
C7 0.0336(13) 0.0378(14) 0.0247(12) -0.0050(11) -0.0030(10) 0.0011(11)
C8 0.0388(14) 0.0348(14) 0.0284(13) -0.0050(11) -0.0019(11) 0.0005(11)
C9 0.0459(16) 0.0394(15) 0.0324(14) -0.0093(12) -0.0059(12) 0.0019(12)
C10 0.068(2) 0.0387(16) 0.0451(18) -0.0108(14) 0.0015(16) -0.0051(15)
C11 0.0469(16) 0.0372(15) 0.0283(13) 0.0047(11) -0.0004(11) -0.0022(12)
C12 0.070(2) 0.0352(16) 0.0407(17) -0.0011(13) 0.0030(15) -0.0088(15)
C13 0.0500(17) 0.0327(14) 0.0292(13) -0.0036(11) 0.0087(12) -0.0029(12)
C14 0.0429(16) 0.0372(15) 0.0528(18) -0.0067(13) 0.0072(14) -0.0020(13)
C15 0.063(2) 0.0469(19) 0.077(3) -0.0107(18) 0.028(2) -0.0032(17)
C16 0.051(2) 0.075(3) 0.142(5) -0.031(3) 0.033(3) -0.008(2)
C17 0.0376(14) 0.0377(14) 0.0317(14) 0.0067(11) -0.0062(11) -0.0087(12)
C18 0.0243(12) 0.0302(13) 0.0287(12) 0.0008(10) -0.0005(9) -0.0029(10)
C19 0.0297(12) 0.0296(13) 0.0279(12) -0.0048(10) -0.0024(10) -0.0009(10)
C20 0.0330(14) 0.0334(14) 0.0400(15) -0.0030(11) -0.0044(11) -0.0048(11)
C21 0.0415(16) 0.0371(15) 0.0508(18) -0.0108(13) -0.0078(13) -0.0026(12)
C22 0.0477(18) 0.0433(18) 0.076(2) -0.0141(17) -0.0079(17) -0.0108(15)
C23 0.0405(15) 0.0427(16) 0.0339(14) 0.0049(12) 0.0026(12) -0.0105(12)
C24 0.061(2) 0.0457(18) 0.0483(18) -0.0010(15) 0.0030(16) -0.0214(16)
Lu1 0.02442(9) 0.03236(10) 0.02335(9) 0.000 0.000 -0.00127(6)
N1 0.0351(12) 0.0452(13) 0.0333(12) -0.0050(11) 0.0041(10) -0.0036(11)
N2 0.0362(12) 0.0396(12) 0.0340(12) 0.0002(10) 0.0049(10) -0.0031(10)
N3 0.0503(16) 0.0305(13) 0.0290(12) -0.0038(9) 0.0067(10) -0.0003(10)
N4 0.0390(13) 0.0326(11) 0.0225(10) -0.0006(9) -0.0003(9) -0.0013(9)
N5 0.0261(16) 0.0269(15) 0.0224(14) 0.000 -0.0006(11) 0.000
O1 0.0456(12) 0.0395(11) 0.0344(10) -0.0032(8) -0.0064(9) 0.0032(9)
O2 0.0442(11) 0.0405(11) 0.0315(10) -0.0009(8) -0.0037(9) -0.0040(9)
O3 0.082(2) 0.0339(12) 0.0411(13) -0.0033(9) 0.0074(11) 0.0021(10)
S1 0.0378(4) 0.0677(5) 0.0408(4) -0.0104(4) 0.0108(3) 0.0031(4)
S2 0.0399(4) 0.0594(5) 0.0399(4) 0.0097(3) 0.0101(3) -0.0067(3)
C25 0.164(5) 0.049(2) 0.069(3) -0.004(2) 0.024(3) -0.028(3)
C26 0.128(5) 0.090(4) 0.101(4) -0.021(3) 0.006(4) -0.009(3)

_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
C1 N1 1.156(4) . ?
C1 S1 1.627(3) . ?
C2 N2 1.155(3) . ?
C2 S2 1.628(3) . ?
C3 C4 1.498(4) . ?
C3 N4 1.513(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.528(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.507(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.519(4) . ?
C7 N4 1.525(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.521(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N4 1.518(4) . ?
C11 C12 1.525(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C25 1.530(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.508(4) . ?
C13 N4 1.520(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.525(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.500(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.519(4) . ?
C17 C23 1.526(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N5 1.520(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N5 1.514(3) . ?
C19 C20 1.523(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.517(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.510(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Lu1 N2 2.313(2) 2_655 ?
Lu1 N2 2.313(2) . ?
Lu1 N1 2.332(2) 2_655 ?
Lu1 N1 2.332(2) . ?
Lu1 O1 2.400(2) 2_655 ?
Lu1 O1 2.400(2) . ?
Lu1 O2 2.402(2) . ?
Lu1 O2 2.402(2) 2_655 ?
Lu1 N3 2.813(3) . ?
Lu1 N3 2.813(3) 2_655 ?
N3 O3 1.236(4) . ?
N3 O2 1.261(3) . ?
N3 O1 1.268(3) . ?
N5 C19 1.514(3) 11_454 ?
N5 C18 1.520(3) 11_454 ?
C25 C26 1.512(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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 S1 179.6(3) . . ?
N2 C2 S2 179.0(3) . . ?
C4 C3 N4 116.3(2) . . ?
C4 C3 H3A 108.2 . . ?
N4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
N4 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 C5 108.7(3) . . ?
C3 C4 H4A 109.9 . . ?
C5 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C6 C5 C4 112.4(3) . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N4 115.7(2) . . ?
C8 C7 H7A 108.4 . . ?
N4 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
N4 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 C9 110.1(2) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 111.8(2) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 C12 114.6(2) . . ?
N4 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N4 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C25 111.8(3) . . ?
C11 C12 H12A 109.3 . . ?
C25 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C25 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 N4 117.4(2) . . ?
C14 C13 H13A 108.0 . . ?
N4 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
N4 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C13 C14 C15 108.3(3) . . ?
C13 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C16 C15 C14 113.7(4) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C23 109.5(2) . . ?
C18 C17 H17A 109.8 . . ?
C23 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C23 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N5 C18 C17 115.7(2) . . ?
N5 C18 H18A 108.4 . . ?
C17 C18 H18A 108.4 . . ?
N5 C18 H18B 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
N5 C19 C20 116.1(2) . . ?
N5 C19 H19A 108.3 . . ?
C20 C19 H19A 108.3 . . ?
N5 C19 H19B 108.3 . . ?
C20 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 108.9(2) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C20 112.2(3) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C17 113.5(3) . . ?
C24 C23 H23A 108.9 . . ?
C17 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C17 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 Lu1 N2 98.31(12) 2_655 . ?
N2 Lu1 N1 153.75(9) 2_655 2_655 ?
N2 Lu1 N1 90.80(9) . 2_655 ?
N2 Lu1 N1 90.80(9) 2_655 . ?
N2 Lu1 N1 153.75(9) . . ?
N1 Lu1 N1 91.73(12) 2_655 . ?
N2 Lu1 O1 79.46(8) 2_655 2_655 ?
N2 Lu1 O1 76.26(8) . 2_655 ?
N1 Lu1 O1 78.89(8) 2_655 2_655 ?
N1 Lu1 O1 129.81(8) . 2_655 ?
N2 Lu1 O1 76.26(8) 2_655 . ?
N2 Lu1 O1 79.46(8) . . ?
N1 Lu1 O1 129.81(8) 2_655 . ?
N1 Lu1 O1 78.89(8) . . ?
O1 Lu1 O1 142.51(9) 2_655 . ?
N2 Lu1 O2 129.39(8) 2_655 . ?
N2 Lu1 O2 76.69(8) . . ?
N1 Lu1 O2 76.63(8) 2_655 . ?
N1 Lu1 O2 78.50(8) . . ?
O1 Lu1 O2 142.94(7) 2_655 . ?
O1 Lu1 O2 53.18(7) . . ?
N2 Lu1 O2 76.69(8) 2_655 2_655 ?
N2 Lu1 O2 129.39(8) . 2_655 ?
N1 Lu1 O2 78.50(8) 2_655 2_655 ?
N1 Lu1 O2 76.63(8) . 2_655 ?
O1 Lu1 O2 53.18(7) 2_655 2_655 ?
O1 Lu1 O2 142.94(7) . 2_655 ?
O2 Lu1 O2 143.99(10) . 2_655 ?
N2 Lu1 N3 102.90(8) 2_655 . ?
N2 Lu1 N3 76.83(8) . . ?
N1 Lu1 N3 103.13(8) 2_655 . ?
N1 Lu1 N3 77.16(8) . . ?
O1 Lu1 N3 153.04(6) 2_655 . ?
O1 Lu1 N3 26.67(7) . . ?
O2 Lu1 N3 26.51(7) . . ?
O2 Lu1 N3 153.78(7) 2_655 . ?
N2 Lu1 N3 76.83(8) 2_655 2_655 ?
N2 Lu1 N3 102.90(8) . 2_655 ?
N1 Lu1 N3 77.16(8) 2_655 2_655 ?
N1 Lu1 N3 103.13(8) . 2_655 ?
O1 Lu1 N3 26.67(7) 2_655 2_655 ?
O1 Lu1 N3 153.04(6) . 2_655 ?
O2 Lu1 N3 153.78(7) . 2_655 ?
O2 Lu1 N3 26.51(7) 2_655 2_655 ?
N3 Lu1 N3 179.60(9) . 2_655 ?
C1 N1 Lu1 178.4(2) . . ?
C2 N2 Lu1 169.3(2) . . ?
O3 N3 O2 122.1(2) . . ?
O3 N3 O1 121.5(3) . . ?
O2 N3 O1 116.4(2) . . ?
O3 N3 Lu1 179.5(2) . . ?
O2 N3 Lu1 58.24(13) . . ?
O1 N3 Lu1 58.16(13) . . ?
C3 N4 C13 105.0(2) . . ?
C3 N4 C11 111.8(2) . . ?
C13 N4 C11 111.3(2) . . ?
C3 N4 C7 110.9(2) . . ?
C13 N4 C7 111.0(2) . . ?
C11 N4 C7 106.9(2) . . ?
C19 N5 C19 111.7(3) . 11_454 ?
C19 N5 C18 108.88(14) . . ?
C19 N5 C18 107.91(14) 11_454 . ?
C19 N5 C18 107.91(14) . 11_454 ?
C19 N5 C18 108.88(14) 11_454 11_454 ?
C18 N5 C18 111.6(3) . 11_454 ?
N3 O1 Lu1 95.16(16) . . ?
N3 O2 Lu1 95.25(15) . . ?
C26 C25 C12 112.8(5) . . ?
C26 C25 H25A 109.0 . . ?
C12 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C12 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.285
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.075

# Attachment '- Crystal2.cif'

data_rcj6absx
_database_code_depnum_ccdc_archive 'CCDC 843242'
#TrackingRef '- Crystal2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H12 K4 Lu N7 O6 S7'
_chemical_formula_weight         846.03

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.969(3)
_cell_length_b                   6.4026(7)
_cell_length_c                   20.031(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.3670(10)
_cell_angle_gamma                90.00
_cell_volume                     2704.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8413
_cell_measurement_theta_min      5.18
_cell_measurement_theta_max      26.87

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    4.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1915
_exptl_absorpt_correction_T_max  0.4295
_exptl_absorpt_process_details   'SADABS 2008/1 Bruker AXS Madison WI USA'

_exptl_special_details           
;
The complex contains a Lutetium coordinated
to four thiocyanates though Lu-N bonds and four
water molecules. The Unit cell also contains
three thiocyanates not coordinated to Lu, two
water molecules and four potassium counter cations.
All atoms were refnied anisotropically
excluding hydrogen atoms, SIMU 0.01 was utilized
across the uncoordinated S9-C9-N9 molecule.
Hydrogen atoms were all located in the fourier map.
;

_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  
;
Bruker Nonius Kappa APEX II CCD diffractometer
;
_diffrn_measurement_method       
;
\w rotation to cover a hemisphere of reciprocal space
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10538
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         5.18
_diffrn_reflns_theta_max         26.87
_reflns_number_total             2658
_reflns_number_gt                2650
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'

_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^)+(0.0135P)^2^+4.5453P] 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         2658
_refine_ls_number_parameters     180
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0137
_refine_ls_wR_factor_ref         0.0327
_refine_ls_wR_factor_gt          0.0326
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.004
_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 0.38239(10) 0.6849(3) 0.78747(12) 0.0157(4) Uani 1 1 d . . .
C2 C 0.38167(9) 1.0059(3) 0.57076(11) 0.0122(4) Uani 1 1 d . . .
C3 C 0.28263(9) 1.0244(3) 0.63637(11) 0.0137(4) Uani 1 1 d . . .
K1 K 0.32245(2) 0.56216(7) 0.57159(3) 0.01730(10) Uani 1 1 d . . .
K2 K 0.18551(3) 0.66324(8) 0.64919(3) 0.02385(11) Uani 1 1 d . . .
Lu1 Lu 0.5000 0.797731(16) 0.7500 0.00862(4) Uani 1 2 d S . .
N1 N 0.41663(9) 0.6984(3) 0.76519(12) 0.0199(4) Uani 1 1 d . . .
N2 N 0.41934(8) 0.9158(3) 0.62748(10) 0.0161(3) Uani 1 1 d . . .
N3 N 0.25766(9) 0.8781(3) 0.59746(10) 0.0188(4) Uani 1 1 d . . .
O1 O 0.46450(8) 1.1117(2) 0.78502(10) 0.0159(3) Uani 1 1 d . . .
O2 O 0.46168(7) 0.4999(3) 0.66685(10) 0.0170(3) Uani 1 1 d . . .
O3 O 0.41122(12) 0.5565(4) 0.51065(12) 0.0407(5) Uani 1 1 d . . .
S1 S 0.33334(3) 0.66942(8) 0.81801(3) 0.01931(11) Uani 1 1 d . . .
S2 S 0.32794(2) 1.12630(8) 0.49091(3) 0.01723(11) Uani 1 1 d . . .
S3 S 0.31677(2) 1.23470(8) 0.69085(3) 0.01576(10) Uani 1 1 d . . .
S9 S 0.02635(15) 0.6784(4) 0.55434(17) 0.0270(5) Uani 0.50 1 d PU . 1
C9 C 0.0000 0.5000 0.5000 0.0532(11) Uani 1 2 d SU . 1
N9 N -0.0344(6) 0.3834(14) 0.4371(8) 0.041(3) Uani 0.50 1 d PU . 1
H1 H 0.4025(17) 0.433(7) 0.489(2) 0.059(11) Uiso 1 1 d . . .
H2 H 0.4342(16) 0.599(6) 0.505(2) 0.031(11) Uiso 1 1 d . . .
H5 H 0.4506(14) 0.513(5) 0.6196(19) 0.032(8) Uiso 1 1 d . . .
H3 H 0.4290(16) 1.137(5) 0.7553(19) 0.032(8) Uiso 1 1 d . . .
H6 H 0.4787(14) 0.400(5) 0.6808(17) 0.026(8) Uiso 1 1 d . . .
H4 H 0.4688(16) 1.093(6) 0.828(2) 0.049(10) 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
C1 0.0172(10) 0.0107(9) 0.0204(10) 0.0000(7) 0.0109(9) 0.0009(7)
C2 0.0141(9) 0.0100(9) 0.0154(9) -0.0030(7) 0.0098(8) -0.0032(7)
C3 0.0130(9) 0.0166(10) 0.0160(9) 0.0049(8) 0.0107(8) 0.0030(8)
K1 0.0167(2) 0.0148(2) 0.0210(2) -0.00076(16) 0.01054(18) -0.00071(16)
K2 0.0350(3) 0.0208(2) 0.0245(2) -0.00534(18) 0.0218(2) -0.0080(2)
Lu1 0.00809(7) 0.00798(7) 0.01040(6) 0.000 0.00536(5) 0.000
N1 0.0208(10) 0.0169(9) 0.0307(10) 0.0013(7) 0.0196(9) 0.0005(7)
N2 0.0153(9) 0.0150(8) 0.0158(8) 0.0000(7) 0.0068(7) -0.0010(7)
N3 0.0207(9) 0.0167(9) 0.0208(9) -0.0008(7) 0.0124(8) -0.0017(7)
O1 0.0135(8) 0.0163(7) 0.0166(7) -0.0004(6) 0.0072(7) 0.0021(6)
O2 0.0193(8) 0.0124(8) 0.0195(8) -0.0024(6) 0.0105(6) 0.0015(6)
O3 0.0474(14) 0.0320(12) 0.0299(10) -0.0125(8) 0.0121(10) -0.0013(10)
S1 0.0241(3) 0.0178(3) 0.0274(3) -0.0008(2) 0.0214(2) -0.0010(2)
S2 0.0195(3) 0.0162(2) 0.0125(2) 0.00237(18) 0.0063(2) 0.00447(19)
S3 0.0168(2) 0.0149(2) 0.0165(2) -0.00148(18) 0.0096(2) -0.00112(18)
S9 0.0389(10) 0.0250(15) 0.0268(8) -0.0063(9) 0.0241(7) -0.0112(9)
C9 0.075(3) 0.026(2) 0.105(3) 0.005(2) 0.080(3) -0.001(2)
N9 0.062(5) 0.019(5) 0.059(5) -0.009(3) 0.046(4) -0.012(4)

_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
C1 N1 1.160(3) . ?
C1 S1 1.639(2) . ?
C2 N2 1.168(3) . ?
C2 S2 1.630(2) . ?
C2 K1 3.2067(19) . ?
C3 N3 1.163(3) . ?
C3 S3 1.654(2) . ?
C3 K2 3.458(2) . ?
K1 N3 2.8065(19) . ?
K1 N3 2.8916(19) 7_566 ?
K1 O2 2.9637(17) . ?
K1 O3 3.050(3) . ?
K1 N2 3.0548(18) . ?
K1 S3 3.2383(7) 1_545 ?
K1 S2 3.2642(7) 1_545 ?
K1 N1 3.401(2) . ?
K1 S2 3.4772(8) 7_566 ?
K1 K1 3.9990(9) 7_566 ?
K1 Lu1 4.2115(5) . ?
K1 H5 2.82(3) . ?
K2 N3 2.8657(19) . ?
K2 N9 3.213(14) 5_566 ?
K2 S2 3.2274(7) 7_566 ?
K2 S3 3.2670(8) 4_546 ?
K2 S1 3.3137(8) 4_546 ?
K2 O3 3.320(2) 7_566 ?
K2 S9 3.366(3) . ?
K2 S1 3.3893(8) 4_556 ?
K2 S1 3.4201(8) . ?
K2 K1 4.6634(8) 7_566 ?
Lu1 N2 2.3148(17) 2_656 ?
Lu1 N2 2.3148(17) . ?
Lu1 N1 2.3470(18) 2_656 ?
Lu1 N1 2.3470(18) . ?
Lu1 O2 2.3708(15) . ?
Lu1 O2 2.3708(15) 2_656 ?
Lu1 O1 2.4464(15) 2_656 ?
Lu1 O1 2.4464(15) . ?
Lu1 K1 4.2115(5) 2_656 ?
N3 K1 2.8916(19) 7_566 ?
O1 H3 0.77(3) . ?
O1 H4 0.81(4) . ?
O2 H5 0.84(3) . ?
O2 H6 0.73(3) . ?
O3 K2 3.320(2) 7_566 ?
O3 H1 0.87(4) . ?
O3 H2 0.69(3) . ?
S1 K2 3.3137(8) 4_556 ?
S1 K2 3.3893(8) 4_546 ?
S2 K2 3.2274(7) 7_566 ?
S2 K1 3.2642(7) 1_565 ?
S2 K1 3.4772(8) 7_566 ?
S3 K1 3.2383(7) 1_565 ?
S3 K2 3.2671(8) 4_556 ?
S9 N9 0.435(10) 5_566 ?
S9 C9 1.468(3) . ?
C9 N9 1.313(13) . ?
C9 N9 1.313(14) 5_566 ?
C9 S9 1.468(3) 5_566 ?
N9 S9 0.435(10) 5_566 ?
N9 K2 3.213(14) 5_566 ?

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 S1 179.0(2) . . ?
N2 C2 S2 178.54(18) . . ?
N2 C2 K1 72.00(12) . . ?
S2 C2 K1 106.54(8) . . ?
N3 C3 S3 178.87(19) . . ?
N3 C3 K2 50.65(12) . . ?
S3 C3 K2 129.02(9) . . ?
N3 K1 N3 90.87(5) . 7_566 ?
N3 K1 O2 124.86(5) . . ?
N3 K1 O2 127.55(5) 7_566 . ?
N3 K1 O3 134.17(6) . . ?
N3 K1 O3 74.23(5) 7_566 . ?
O2 K1 O3 53.32(5) . . ?
N3 K1 N2 79.61(5) . . ?
N3 K1 N2 104.29(5) 7_566 . ?
O2 K1 N2 55.80(5) . . ?
O3 K1 N2 63.44(6) . . ?
N3 K1 C2 71.05(5) . . ?
N3 K1 C2 84.76(5) 7_566 . ?
O2 K1 C2 74.77(5) . . ?
O3 K1 C2 64.69(6) . . ?
N2 K1 C2 21.32(5) . . ?
N3 K1 S3 94.20(4) . 1_545 ?
N3 K1 S3 132.33(4) 7_566 1_545 ?
O2 K1 S3 86.41(4) . 1_545 ?
O3 K1 S3 128.02(5) . 1_545 ?
N2 K1 S3 123.25(4) . 1_545 ?
C2 K1 S3 141.25(4) . 1_545 ?
N3 K1 S2 152.72(4) . 1_545 ?
N3 K1 S2 73.70(4) 7_566 1_545 ?
O2 K1 S2 81.84(3) . 1_545 ?
O3 K1 S2 63.87(5) . 1_545 ?
N2 K1 S2 125.47(4) . 1_545 ?
C2 K1 S2 127.82(4) . 1_545 ?
S3 K1 S2 80.895(18) 1_545 1_545 ?
N3 K1 N1 73.71(5) . . ?
N3 K1 N1 157.51(5) 7_566 . ?
O2 K1 N1 56.20(4) . . ?
O3 K1 N1 104.62(5) . . ?
N2 K1 N1 57.55(4) . . ?
C2 K1 N1 74.89(5) . . ?
S3 K1 N1 66.52(3) 1_545 . ?
S2 K1 N1 126.67(3) 1_545 . ?
N3 K1 S2 72.45(4) . 7_566 ?
N3 K1 S2 71.79(4) 7_566 7_566 ?
O2 K1 S2 148.60(4) . 7_566 ?
O3 K1 S2 136.72(4) . 7_566 ?
N2 K1 S2 151.62(4) . 7_566 ?
C2 K1 S2 135.86(4) . 7_566 ?
S3 K1 S2 64.881(15) 1_545 7_566 ?
S2 K1 S2 81.288(17) 1_545 7_566 ?
N1 K1 S2 116.99(3) . 7_566 ?
N3 K1 K1 46.30(4) . 7_566 ?
N3 K1 K1 44.56(4) 7_566 7_566 ?
O2 K1 K1 147.33(4) . 7_566 ?
O3 K1 K1 107.01(5) . 7_566 ?
N2 K1 K1 92.98(4) . 7_566 ?
C2 K1 K1 72.91(4) . 7_566 ?
S3 K1 K1 122.57(2) 1_545 7_566 ?
S2 K1 K1 114.88(2) 1_545 7_566 ?
N1 K1 K1 118.12(3) . 7_566 ?
S2 K1 K1 64.051(16) 7_566 7_566 ?
N3 K1 Lu1 91.96(4) . . ?
N3 K1 Lu1 134.46(4) 7_566 . ?
O2 K1 Lu1 33.15(3) . . ?
O3 K1 Lu1 71.54(4) . . ?
N2 K1 Lu1 32.46(3) . . ?
C2 K1 Lu1 53.72(4) . . ?
S3 K1 Lu1 92.741(15) 1_545 . ?
S2 K1 Lu1 114.973(16) 1_545 . ?
N1 K1 Lu1 33.83(3) . . ?
S2 K1 Lu1 150.819(15) 7_566 . ?
K1 K1 Lu1 122.034(18) 7_566 . ?
N3 K1 H5 132.7(6) . . ?
N3 K1 H5 111.2(7) 7_566 . ?
O2 K1 H5 16.4(6) . . ?
O3 K1 H5 37.0(7) . . ?
N2 K1 H5 55.0(6) . . ?
C2 K1 H5 70.0(6) . . ?
S3 K1 H5 99.5(6) 1_545 . ?
S2 K1 H5 74.5(6) 1_545 . ?
N1 K1 H5 71.0(6) . . ?
S2 K1 H5 153.2(6) 7_566 . ?
K1 K1 H5 137.5(6) 7_566 . ?
Lu1 K1 H5 42.6(6) . . ?
N3 K2 N9 129.4(2) . 5_566 ?
N3 K2 S2 75.77(4) . 7_566 ?
N9 K2 S2 86.2(2) 5_566 7_566 ?
N3 K2 S3 129.18(4) . 4_546 ?
N9 K2 S3 84.8(2) 5_566 4_546 ?
S2 K2 S3 152.24(2) 7_566 4_546 ?
N3 K2 S1 135.51(4) . 4_546 ?
N9 K2 S1 76.56(16) 5_566 4_546 ?
S2 K2 S1 70.405(17) 7_566 4_546 ?
S3 K2 S1 81.971(17) 4_546 4_546 ?
N3 K2 O3 70.45(7) . 7_566 ?
N9 K2 O3 59.53(19) 5_566 7_566 ?
S2 K2 O3 77.79(4) 7_566 7_566 ?
S3 K2 O3 118.98(5) 4_546 7_566 ?
S1 K2 O3 126.84(5) 4_546 7_566 ?
N3 K2 S9 124.26(6) . . ?
N9 K2 S9 7.10(18) 5_566 . ?
S2 K2 S9 89.08(6) 7_566 . ?
S3 K2 S9 85.09(5) 4_546 . ?
S1 K2 S9 83.64(5) 4_546 . ?
O3 K2 S9 53.88(7) 7_566 . ?
N3 K2 S1 77.90(4) . 4_556 ?
N9 K2 S1 87.04(18) 5_566 4_556 ?
S2 K2 S1 139.22(2) 7_566 4_556 ?
S3 K2 S1 66.352(15) 4_546 4_556 ?
S1 K2 S1 145.56(2) 4_546 4_556 ?
O3 K2 S1 64.24(4) 7_566 4_556 ?
S9 K2 S1 80.64(5) . 4_556 ?
N3 K2 S1 78.31(4) . . ?
N9 K2 S1 150.2(2) 5_566 . ?
S2 K2 S1 114.91(2) 7_566 . ?
S3 K2 S1 66.728(18) 4_546 . ?
S1 K2 S1 90.440(18) 4_546 . ?
O3 K2 S1 142.19(5) 7_566 . ?
S9 K2 S1 151.76(6) . . ?
S1 K2 S1 89.178(18) 4_556 . ?
N3 K2 C3 18.29(5) . . ?
N9 K2 C3 133.63(17) 5_566 . ?
S2 K2 C3 94.02(4) 7_566 . ?
S3 K2 C3 111.12(4) 4_546 . ?
S1 K2 C3 146.34(4) 4_546 . ?
O3 K2 C3 75.17(6) 7_566 . ?
S9 K2 C3 127.00(6) . . ?
S1 K2 C3 63.30(4) 4_556 . ?
S1 K2 C3 68.73(4) . . ?
N3 K2 K1 37.10(4) . . ?
N9 K2 K1 133.7(2) 5_566 . ?
S2 K2 K1 50.290(13) 7_566 . ?
S3 K2 K1 140.797(19) 4_546 . ?
S1 K2 K1 98.408(16) 4_546 . ?
O3 K2 K1 92.27(5) 7_566 . ?
S9 K2 K1 134.07(5) . . ?
S1 K2 K1 114.508(16) 4_556 . ?
S1 K2 K1 74.070(17) . . ?
C3 K2 K1 51.49(3) . . ?
N3 K2 K1 36.09(4) . 7_566 ?
N9 K2 K1 94.8(2) 5_566 7_566 ?
S2 K2 K1 57.327(15) 7_566 7_566 ?
S3 K2 K1 149.651(18) 4_546 7_566 ?
S1 K2 K1 127.534(16) 4_546 7_566 ?
O3 K2 K1 40.72(5) 7_566 7_566 ?
S9 K2 K1 90.90(5) . 7_566 ?
S1 K2 K1 83.307(15) 4_556 7_566 ?
S1 K2 K1 114.131(17) . 7_566 ?
C3 K2 K1 49.69(3) . 7_566 ?
K1 K2 K1 51.731(12) . 7_566 ?
N2 Lu1 N2 141.88(9) 2_656 . ?
N2 Lu1 N1 84.10(6) 2_656 2_656 ?
N2 Lu1 N1 106.24(6) . 2_656 ?
N2 Lu1 N1 106.24(6) 2_656 . ?
N2 Lu1 N1 84.10(6) . . ?
N1 Lu1 N1 148.57(9) 2_656 . ?
N2 Lu1 O2 143.36(6) 2_656 . ?
N2 Lu1 O2 73.92(6) . . ?
N1 Lu1 O2 75.13(6) 2_656 . ?
N1 Lu1 O2 79.68(6) . . ?
N2 Lu1 O2 73.92(6) 2_656 2_656 ?
N2 Lu1 O2 143.36(6) . 2_656 ?
N1 Lu1 O2 79.68(6) 2_656 2_656 ?
N1 Lu1 O2 75.13(6) . 2_656 ?
O2 Lu1 O2 72.89(9) . 2_656 ?
N2 Lu1 O1 78.03(6) 2_656 2_656 ?
N2 Lu1 O1 70.78(6) . 2_656 ?
N1 Lu1 O1 72.70(6) 2_656 2_656 ?
N1 Lu1 O1 137.94(6) . 2_656 ?
O2 Lu1 O1 122.10(6) . 2_656 ?
O2 Lu1 O1 142.24(6) 2_656 2_656 ?
N2 Lu1 O1 70.78(6) 2_656 . ?
N2 Lu1 O1 78.03(6) . . ?
N1 Lu1 O1 137.94(6) 2_656 . ?
N1 Lu1 O1 72.70(6) . . ?
O2 Lu1 O1 142.24(6) . . ?
O2 Lu1 O1 122.10(6) 2_656 . ?
O1 Lu1 O1 69.49(7) 2_656 . ?
N2 Lu1 K1 160.01(4) 2_656 . ?
N2 Lu1 K1 45.10(4) . . ?
N1 Lu1 K1 113.38(5) 2_656 . ?
N1 Lu1 K1 53.79(5) . . ?
O2 Lu1 K1 43.13(4) . . ?
O2 Lu1 K1 98.84(4) 2_656 . ?
O1 Lu1 K1 115.43(4) 2_656 . ?
O1 Lu1 K1 99.16(4) . . ?
N2 Lu1 K1 45.10(4) 2_656 2_656 ?
N2 Lu1 K1 160.01(4) . 2_656 ?
N1 Lu1 K1 53.79(5) 2_656 2_656 ?
N1 Lu1 K1 113.38(5) . 2_656 ?
O2 Lu1 K1 98.84(4) . 2_656 ?
O2 Lu1 K1 43.13(4) 2_656 2_656 ?
O1 Lu1 K1 99.16(4) 2_656 2_656 ?
O1 Lu1 K1 115.43(4) . 2_656 ?
K1 Lu1 K1 138.030(14) . 2_656 ?
C1 N1 Lu1 163.23(17) . . ?
C1 N1 K1 102.56(15) . . ?
Lu1 N1 K1 92.38(6) . . ?
C2 N2 Lu1 169.46(16) . . ?
C2 N2 K1 86.68(13) . . ?
Lu1 N2 K1 102.44(6) . . ?
C3 N3 K1 123.30(15) . . ?
C3 N3 K2 111.06(14) . . ?
K1 N3 K2 104.88(6) . . ?
C3 N3 K1 117.71(14) . 7_566 ?
K1 N3 K1 89.13(5) . 7_566 ?
K2 N3 K1 108.19(6) . 7_566 ?
Lu1 O1 H3 113(2) . . ?
Lu1 O1 H4 108(3) . . ?
H3 O1 H4 107(3) . . ?
Lu1 O2 K1 103.72(6) . . ?
Lu1 O2 H5 119(2) . . ?
K1 O2 H5 72(2) . . ?
Lu1 O2 H6 120(2) . . ?
K1 O2 H6 127(2) . . ?
H5 O2 H6 107(3) . . ?
K1 O3 K2 94.02(7) . 7_566 ?
K1 O3 H1 99(2) . . ?
K2 O3 H1 99(2) 7_566 . ?
K1 O3 H2 154(3) . . ?
K2 O3 H2 83(3) 7_566 . ?
H1 O3 H2 107(4) . . ?
C1 S1 K2 103.29(7) . 4_556 ?
C1 S1 K2 109.84(7) . 4_546 ?
K2 S1 K2 145.56(2) 4_556 4_546 ?
C1 S1 K2 104.97(8) . . ?
K2 S1 K2 90.825(18) 4_556 . ?
K2 S1 K2 89.554(18) 4_546 . ?
C2 S2 K2 103.26(7) . 7_566 ?
C2 S2 K1 98.59(7) . 1_565 ?
K2 S2 K1 155.39(2) 7_566 1_565 ?
C2 S2 K1 110.62(7) . 7_566 ?
K2 S2 K1 84.147(17) 7_566 7_566 ?
K1 S2 K1 98.712(17) 1_565 7_566 ?
C3 S3 K1 104.54(7) . 1_565 ?
C3 S3 K2 105.05(7) . 4_556 ?
K1 S3 K2 147.65(2) 1_565 4_556 ?
N9 S9 C9 61(2) 5_566 . ?
N9 S9 K2 66(2) 5_566 . ?
C9 S9 K2 108.74(15) . . ?
N9 C9 N9 180.000(4) . 5_566 ?
N9 C9 S9 16.8(4) . 5_566 ?
N9 C9 S9 163.2(4) 5_566 5_566 ?
N9 C9 S9 163.2(4) . . ?
N9 C9 S9 16.8(4) 5_566 . ?
S9 C9 S9 180.0(2) 5_566 . ?
S9 N9 C9 102(2) 5_566 . ?
S9 N9 K2 107(2) 5_566 5_566 ?
C9 N9 K2 123.1(7) . 5_566 ?

_diffrn_measured_fraction_theta_max 0.914
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.068

# Attachment '- Crystal3.cif'

data_rcjanet9absc2c
_database_code_depnum_ccdc_archive 'CCDC 843243'
#TrackingRef '- Crystal3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H12 K4 N7 Nd O6 S7'
_chemical_formula_weight         815.30

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.262(5)
_cell_length_b                   6.4877(12)
_cell_length_c                   20.045(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.2500(10)
_cell_angle_gamma                90.00
_cell_volume                     2778.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8052
_cell_measurement_theta_min      5.12
_cell_measurement_theta_max      26.69

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    3.030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3426
_exptl_absorpt_correction_T_max  0.4736
_exptl_absorpt_process_details   'SADABS 2008/1 Bruker AXS Madison WI USA'

_exptl_special_details           
;
The complex contains a Nd coordinated to four
thiocyanates though Lu-N bonds and four
water molecules. The Unit cell also contains
three thiocyanates not coordinated to Lu, two
water molecules and four potassium counter cations.
All atoms were refnied anisotropically
excluding hydrogen atoms. SIMU 0.01 and DELU 0.1
restraints were utilized to stabilize the
anistropic displacement parameters across
the uncoordinated S9-C9-N9 ligand.
Hydrogen atoms were all located in the fourier map.
;

_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  
;
Bruker Nonius Kappa APEX II CCD diffractometer
;
_diffrn_measurement_method       
;
\w rotation to cover a hemisphere of reciprocal space
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10745
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.89
_diffrn_reflns_theta_max         26.88
_reflns_number_total             2768
_reflns_number_gt                2602
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'

_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^)+(0.0159P)^2^+3.0065P] 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         2768
_refine_ls_number_parameters     180
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0415
_refine_ls_wR_factor_gt          0.0408
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.119
_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 0.37733(10) 0.6728(3) 0.78476(13) 0.0203(4) Uani 1 1 d . . .
K1 K 0.32165(2) 0.55841(7) 0.57135(3) 0.02185(11) Uani 1 1 d . . .
N1 N 0.41034(9) 0.6781(3) 0.76107(13) 0.0274(4) Uani 1 1 d . . .
Nd1 Nd 0.5000 0.78545(2) 0.7500 0.01363(6) Uani 1 2 d S . .
O1 O 0.46321(8) 1.1062(3) 0.78757(12) 0.0222(3) Uani 1 1 d . . .
S1 S 0.32978(3) 0.66645(9) 0.81697(3) 0.02438(13) Uani 1 1 d . . .
C2 C 0.37777(9) 1.0043(3) 0.56530(12) 0.0171(4) Uani 1 1 d . . .
K2 K 0.18625(2) 0.66146(8) 0.64976(3) 0.02829(12) Uani 1 1 d . . .
N2 N 0.41499(8) 0.9108(3) 0.62041(11) 0.0226(4) Uani 1 1 d . . .
O2 O 0.46088(8) 0.4791(3) 0.66142(12) 0.0247(4) Uani 1 1 d . . .
S2 S 0.32471(2) 1.12960(9) 0.48779(3) 0.02219(12) Uani 1 1 d . . .
C3 C 0.28339(9) 1.0183(3) 0.63658(12) 0.0181(4) Uani 1 1 d . . .
N3 N 0.25787(8) 0.8752(3) 0.59796(11) 0.0236(4) Uani 1 1 d . . .
O3 O 0.40856(13) 0.5518(4) 0.50666(13) 0.0522(6) Uani 1 1 d . . .
S3 S 0.31821(2) 1.22539(8) 0.69074(3) 0.02034(12) Uani 1 1 d . . .
S9 S 0.02703(14) 0.6801(4) 0.55324(18) 0.0356(5) Uani 0.50 1 d PU . .
C9 C 0.0000 0.5000 0.5000 0.0621(12) Uani 1 2 d SU . .
N9 N -0.0381(6) 0.3887(13) 0.4372(7) 0.046(2) Uani 0.50 1 d PU . .
H1 H 0.4256(15) 1.140(5) 0.7569(18) 0.041(8) Uiso 1 1 d . . .
H6 H 0.4017(17) 0.450(6) 0.485(2) 0.063(12) Uiso 1 1 d . . .
H2 H 0.4662(13) 1.101(4) 0.8229(18) 0.025(9) Uiso 1 1 d . . .
H3 H 0.4791(13) 0.389(4) 0.6758(16) 0.021(8) Uiso 1 1 d . . .
H4 H 0.4494(15) 0.496(5) 0.616(2) 0.051(10) Uiso 1 1 d . . .
H5 H 0.4345(15) 0.584(5) 0.5003(19) 0.035(11) 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
C1 0.0193(10) 0.0164(11) 0.0247(12) -0.0008(9) 0.0114(9) -0.0007(8)
K1 0.0195(2) 0.0215(2) 0.0236(2) -0.00125(19) 0.0109(2) -0.00077(18)
N1 0.0249(10) 0.0245(10) 0.0410(12) 0.0014(9) 0.0231(9) -0.0002(8)
Nd1 0.01134(8) 0.01480(9) 0.01394(9) 0.000 0.00621(6) 0.000
O1 0.0186(8) 0.0245(9) 0.0206(9) -0.0004(7) 0.0086(8) 0.0029(6)
S1 0.0270(3) 0.0266(3) 0.0295(3) -0.0001(2) 0.0217(3) 0.0001(2)
C2 0.0175(9) 0.0171(10) 0.0180(11) -0.0051(9) 0.0104(9) -0.0046(8)
K2 0.0367(3) 0.0282(3) 0.0270(3) -0.0056(2) 0.0217(2) -0.0080(2)
N2 0.0195(9) 0.0233(10) 0.0200(10) 0.0004(8) 0.0073(8) 0.0002(7)
O2 0.0257(9) 0.0196(9) 0.0276(10) -0.0027(8) 0.0133(8) 0.0019(7)
S2 0.0231(3) 0.0230(3) 0.0161(3) 0.0026(2) 0.0076(2) 0.0052(2)
C3 0.0152(9) 0.0235(11) 0.0186(11) 0.0048(9) 0.0111(9) 0.0032(8)
N3 0.0240(9) 0.0247(10) 0.0232(10) 0.0000(8) 0.0132(8) -0.0007(8)
O3 0.0556(15) 0.0435(14) 0.0358(12) -0.0173(10) 0.0098(11) -0.0012(11)
S3 0.0197(2) 0.0214(3) 0.0194(3) -0.0016(2) 0.0101(2) -0.0008(2)
S9 0.0480(12) 0.0377(15) 0.0313(9) -0.0086(10) 0.0280(9) -0.0160(10)
C9 0.093(3) 0.037(2) 0.108(4) -0.007(3) 0.088(3) -0.010(2)
N9 0.069(5) 0.029(5) 0.059(5) -0.007(4) 0.047(4) -0.004(3)

_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
C1 N1 1.160(3) . ?
C1 S1 1.640(2) . ?
K1 N3 2.832(2) . ?
K1 N3 2.909(2) 7_566 ?
K1 O2 3.0196(19) . ?
K1 N2 3.0463(19) . ?
K1 O3 3.089(3) . ?
K1 C2 3.252(2) . ?
K1 S3 3.2595(8) 1_545 ?
K1 S2 3.2695(9) 1_545 ?
K1 N1 3.315(2) . ?
K1 S2 3.4476(9) 7_566 ?
K1 K1 4.0517(10) 7_566 ?
K1 Nd1 4.2513(7) . ?
K1 H4 2.88(3) . ?
N1 Nd1 2.4900(19) . ?
Nd1 N2 2.4633(18) 2_656 ?
Nd1 N2 2.4633(18) . ?
Nd1 N1 2.4900(19) 2_656 ?
Nd1 O2 2.4915(17) . ?
Nd1 O2 2.4915(17) 2_656 ?
Nd1 O1 2.5509(17) . ?
Nd1 O1 2.5510(17) 2_656 ?
Nd1 K1 4.2513(7) 2_656 ?
O1 H1 0.84(3) . ?
O1 H2 0.67(3) . ?
S1 K2 3.3482(10) 4_556 ?
S1 K2 3.3783(9) . ?
S1 K2 3.4104(10) 4_546 ?
C2 N2 1.168(3) . ?
C2 S2 1.627(2) . ?
K2 N3 2.8774(19) . ?
K2 N9 3.192(12) 5_566 ?
K2 S2 3.2295(9) 7_566 ?
K2 S3 3.2851(9) 4_546 ?
K2 O3 3.319(2) 7_566 ?
K2 S1 3.3482(10) 4_546 ?
K2 S9 3.410(3) . ?
K2 S1 3.4104(10) 4_556 ?
K2 C3 3.485(2) . ?
K2 K1 4.6950(10) 7_566 ?
O2 H3 0.70(3) . ?
O2 H4 0.80(4) . ?
S2 K2 3.2295(9) 7_566 ?
S2 K1 3.2695(9) 1_565 ?
S2 K1 3.4476(9) 7_566 ?
C3 N3 1.159(3) . ?
C3 S3 1.655(2) . ?
N3 K1 2.909(2) 7_566 ?
O3 K2 3.319(2) 7_566 ?
O3 H6 0.76(4) . ?
O3 H5 0.76(3) . ?
S3 K1 3.2595(8) 1_565 ?
S3 K2 3.2851(9) 4_556 ?
S9 N9 0.507(8) 5_566 ?
S9 C9 1.481(3) . ?
C9 N9 1.319(13) . ?
C9 N9 1.319(13) 5_566 ?
C9 S9 1.481(3) 5_566 ?
N9 S9 0.507(8) 5_566 ?
N9 K2 3.192(12) 5_566 ?

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 S1 179.2(2) . . ?
N3 K1 N3 90.24(6) . 7_566 ?
N3 K1 O2 127.54(5) . . ?
N3 K1 O2 125.56(5) 7_566 . ?
N3 K1 N2 79.32(6) . . ?
N3 K1 N2 101.49(5) 7_566 . ?
O2 K1 N2 58.73(5) . . ?
N3 K1 O3 133.82(7) . . ?
N3 K1 O3 73.46(6) 7_566 . ?
O2 K1 O3 52.16(6) . . ?
N2 K1 O3 62.92(6) . . ?
N3 K1 C2 70.41(5) . . ?
N3 K1 C2 82.42(5) 7_566 . ?
O2 K1 C2 77.41(5) . . ?
N2 K1 C2 21.04(5) . . ?
O3 K1 C2 64.86(6) . . ?
N3 K1 S3 95.86(4) . 1_545 ?
N3 K1 S3 133.03(4) 7_566 1_545 ?
O2 K1 S3 85.81(4) . 1_545 ?
N2 K1 S3 125.44(4) . 1_545 ?
O3 K1 S3 127.04(5) . 1_545 ?
C2 K1 S3 143.12(4) . 1_545 ?
N3 K1 S2 152.29(4) . 1_545 ?
N3 K1 S2 73.66(4) 7_566 1_545 ?
O2 K1 S2 79.79(4) . 1_545 ?
N2 K1 S2 125.32(4) . 1_545 ?
O3 K1 S2 63.68(5) . 1_545 ?
C2 K1 S2 127.43(4) . 1_545 ?
S3 K1 S2 80.17(2) 1_545 1_545 ?
N3 K1 N1 73.63(5) . . ?
N3 K1 N1 157.94(5) 7_566 . ?
O2 K1 N1 59.70(5) . . ?
N2 K1 N1 61.38(5) . . ?
O3 K1 N1 106.74(6) . . ?
C2 K1 N1 78.07(5) . . ?
S3 K1 N1 65.14(4) 1_545 . ?
S2 K1 N1 126.92(4) 1_545 . ?
N3 K1 S2 73.02(4) . 7_566 ?
N3 K1 S2 72.84(4) 7_566 7_566 ?
O2 K1 S2 146.99(4) . 7_566 ?
N2 K1 S2 151.63(4) . 7_566 ?
O3 K1 S2 136.28(5) . 7_566 ?
C2 K1 S2 135.29(4) . 7_566 ?
S3 K1 S2 64.794(16) 1_545 7_566 ?
S2 K1 S2 80.618(19) 1_545 7_566 ?
N1 K1 S2 114.94(4) . 7_566 ?
N3 K1 K1 45.89(4) . 7_566 ?
N3 K1 K1 44.35(4) 7_566 7_566 ?
O2 K1 K1 147.51(4) . 7_566 ?
N2 K1 K1 90.77(4) . 7_566 ?
O3 K1 K1 106.23(5) . 7_566 ?
C2 K1 K1 70.79(4) . 7_566 ?
S3 K1 K1 124.14(2) 1_545 7_566 ?
S2 K1 K1 114.64(2) 1_545 7_566 ?
N1 K1 K1 117.94(4) . 7_566 ?
S2 K1 K1 65.421(19) 7_566 7_566 ?
N3 K1 Nd1 92.50(4) . . ?
N3 K1 Nd1 133.87(4) 7_566 . ?
O2 K1 Nd1 35.18(3) . . ?
N2 K1 Nd1 34.74(3) . . ?
O3 K1 Nd1 71.78(5) . . ?
C2 K1 Nd1 55.67(4) . . ?
S3 K1 Nd1 92.447(18) 1_545 . ?
S2 K1 Nd1 114.973(17) 1_545 . ?
N1 K1 Nd1 35.79(3) . . ?
S2 K1 Nd1 150.728(18) 7_566 . ?
K1 K1 Nd1 121.88(2) 7_566 . ?
N3 K1 H4 134.3(7) . . ?
N3 K1 H4 110.3(7) 7_566 . ?
O2 K1 H4 15.3(7) . . ?
N2 K1 H4 57.2(7) . . ?
O3 K1 H4 36.9(7) . . ?
C2 K1 H4 72.4(7) . . ?
S3 K1 H4 98.2(7) 1_545 . ?
S2 K1 H4 73.3(7) 1_545 . ?
N1 K1 H4 73.4(7) . . ?
S2 K1 H4 151.1(7) 7_566 . ?
K1 K1 H4 137.5(7) 7_566 . ?
Nd1 K1 H4 43.7(7) . . ?
C1 N1 Nd1 158.72(18) . . ?
C1 N1 K1 105.62(16) . . ?
Nd1 N1 K1 93.06(6) . . ?
N2 Nd1 N2 141.44(9) 2_656 . ?
N2 Nd1 N1 82.17(7) 2_656 2_656 ?
N2 Nd1 N1 108.72(7) . 2_656 ?
N2 Nd1 N1 108.72(7) 2_656 . ?
N2 Nd1 N1 82.17(7) . . ?
N1 Nd1 N1 147.52(9) 2_656 . ?
N2 Nd1 O2 143.71(7) 2_656 . ?
N2 Nd1 O2 73.79(7) . . ?
N1 Nd1 O2 75.35(6) 2_656 . ?
N1 Nd1 O2 78.85(6) . . ?
N2 Nd1 O2 73.79(7) 2_656 2_656 ?
N2 Nd1 O2 143.71(7) . 2_656 ?
N1 Nd1 O2 78.85(6) 2_656 2_656 ?
N1 Nd1 O2 75.35(6) . 2_656 ?
O2 Nd1 O2 74.16(10) . 2_656 ?
N2 Nd1 O1 70.69(6) 2_656 . ?
N2 Nd1 O1 78.00(6) . . ?
N1 Nd1 O1 138.29(6) 2_656 . ?
N1 Nd1 O1 73.13(6) . . ?
O2 Nd1 O1 142.43(6) . . ?
O2 Nd1 O1 120.58(7) 2_656 . ?
N2 Nd1 O1 78.00(6) 2_656 2_656 ?
N2 Nd1 O1 70.69(6) . 2_656 ?
N1 Nd1 O1 73.13(6) 2_656 2_656 ?
N1 Nd1 O1 138.29(6) . 2_656 ?
O2 Nd1 O1 120.58(7) . 2_656 ?
O2 Nd1 O1 142.43(6) 2_656 2_656 ?
O1 Nd1 O1 70.70(8) . 2_656 ?
N2 Nd1 K1 159.78(4) 2_656 . ?
N2 Nd1 K1 44.80(4) . . ?
N1 Nd1 K1 115.69(5) 2_656 . ?
N1 Nd1 K1 51.14(5) . . ?
O2 Nd1 K1 44.29(4) . . ?
O2 Nd1 K1 99.38(5) 2_656 . ?
O1 Nd1 K1 98.16(4) . . ?
O1 Nd1 K1 115.04(4) 2_656 . ?
N2 Nd1 K1 44.80(4) 2_656 2_656 ?
N2 Nd1 K1 159.78(4) . 2_656 ?
N1 Nd1 K1 51.14(5) 2_656 2_656 ?
N1 Nd1 K1 115.69(5) . 2_656 ?
O2 Nd1 K1 99.38(5) . 2_656 ?
O2 Nd1 K1 44.29(4) 2_656 2_656 ?
O1 Nd1 K1 115.04(4) . 2_656 ?
O1 Nd1 K1 98.16(4) 2_656 2_656 ?
K1 Nd1 K1 139.456(16) . 2_656 ?
Nd1 O1 H1 116(2) . . ?
Nd1 O1 H2 115(3) . . ?
H1 O1 H2 103(3) . . ?
C1 S1 K2 104.25(8) . 4_556 ?
C1 S1 K2 103.50(8) . . ?
K2 S1 K2 91.546(19) 4_556 . ?
C1 S1 K2 106.83(8) . 4_546 ?
K2 S1 K2 147.45(2) 4_556 4_546 ?
K2 S1 K2 90.47(2) . 4_546 ?
N2 C2 S2 178.55(19) . . ?
N2 C2 K1 69.49(13) . . ?
S2 C2 K1 109.06(9) . . ?
N3 K2 N9 129.2(2) . 5_566 ?
N3 K2 S2 75.97(4) . 7_566 ?
N9 K2 S2 86.1(2) 5_566 7_566 ?
N3 K2 S3 130.17(4) . 4_546 ?
N9 K2 S3 84.6(2) 5_566 4_546 ?
S2 K2 S3 150.80(2) 7_566 4_546 ?
N3 K2 O3 70.41(7) . 7_566 ?
N9 K2 O3 59.76(19) 5_566 7_566 ?
S2 K2 O3 80.29(5) 7_566 7_566 ?
S3 K2 O3 117.81(5) 4_546 7_566 ?
N3 K2 S1 134.45(4) . 4_546 ?
N9 K2 S1 77.29(15) 5_566 4_546 ?
S2 K2 S1 69.20(2) 7_566 4_546 ?
S3 K2 S1 81.757(18) 4_546 4_546 ?
O3 K2 S1 128.53(5) 7_566 4_546 ?
N3 K2 S1 78.74(4) . . ?
N9 K2 S1 150.2(2) 5_566 . ?
S2 K2 S1 114.22(2) 7_566 . ?
S3 K2 S1 67.00(2) 4_546 . ?
O3 K2 S1 141.57(6) 7_566 . ?
S1 K2 S1 89.507(19) 4_546 . ?
N3 K2 S9 123.82(6) . . ?
N9 K2 S9 7.95(16) 5_566 . ?
S2 K2 S9 89.92(5) 7_566 . ?
S3 K2 S9 84.55(5) 4_546 . ?
O3 K2 S9 53.56(7) 7_566 . ?
S1 K2 S9 85.16(5) 4_546 . ?
S1 K2 S9 151.53(5) . . ?
N3 K2 S1 76.75(4) . 4_556 ?
N9 K2 S1 88.73(16) 5_566 4_556 ?
S2 K2 S1 139.79(2) 7_566 4_556 ?
S3 K2 S1 67.609(17) 4_546 4_556 ?
O3 K2 S1 62.94(4) 7_566 4_556 ?
S1 K2 S1 147.45(2) 4_546 4_556 ?
S1 K2 S1 88.472(19) . 4_556 ?
S9 K2 S1 81.36(5) . 4_556 ?
N3 K2 C3 17.94(5) . . ?
N9 K2 C3 133.96(17) 5_566 . ?
S2 K2 C3 93.83(4) 7_566 . ?
S3 K2 C3 112.41(4) 4_546 . ?
O3 K2 C3 74.83(7) 7_566 . ?
S1 K2 C3 144.80(4) 4_546 . ?
S1 K2 C3 69.05(4) . . ?
S9 K2 C3 126.76(6) . . ?
S1 K2 C3 62.52(4) 4_556 . ?
N3 K2 K1 37.45(4) . . ?
N9 K2 K1 132.9(2) 5_566 . ?
S2 K2 K1 49.570(14) 7_566 . ?
S3 K2 K1 141.617(19) 4_546 . ?
O3 K2 K1 93.04(6) 7_566 . ?
S1 K2 K1 97.008(17) 4_546 . ?
S1 K2 K1 74.64(2) . . ?
S9 K2 K1 133.75(5) . . ?
S1 K2 K1 113.683(16) 4_556 . ?
C3 K2 K1 51.43(4) . . ?
N3 K2 K1 36.00(4) . 7_566 ?
N9 K2 K1 94.4(2) 5_566 7_566 ?
S2 K2 K1 58.619(19) 7_566 7_566 ?
S3 K2 K1 149.73(2) 4_546 7_566 ?
O3 K2 K1 41.01(6) 7_566 7_566 ?
S1 K2 K1 127.632(18) 4_546 7_566 ?
S1 K2 K1 114.54(2) . 7_566 ?
S9 K2 K1 90.43(5) . 7_566 ?
S1 K2 K1 82.131(17) 4_556 7_566 ?
C3 K2 K1 49.32(4) . 7_566 ?
K1 K2 K1 52.172(13) . 7_566 ?
C2 N2 Nd1 167.92(17) . . ?
C2 N2 K1 89.46(13) . . ?
Nd1 N2 K1 100.46(6) . . ?
Nd1 O2 K1 100.52(6) . . ?
Nd1 O2 H3 117(2) . . ?
K1 O2 H3 133(2) . . ?
Nd1 O2 H4 118(2) . . ?
K1 O2 H4 72(2) . . ?
H3 O2 H4 110(3) . . ?
C2 S2 K2 100.07(8) . 7_566 ?
C2 S2 K1 99.70(8) . 1_565 ?
K2 S2 K1 156.96(2) 7_566 1_565 ?
C2 S2 K1 109.72(7) . 7_566 ?
K2 S2 K1 84.946(19) 7_566 7_566 ?
K1 S2 K1 99.382(19) 1_565 7_566 ?
N3 C3 S3 178.64(19) . . ?
N3 C3 K2 49.87(12) . . ?
S3 C3 K2 129.72(10) . . ?
C3 N3 K1 122.49(15) . . ?
C3 N3 K2 112.18(15) . . ?
K1 N3 K2 104.40(6) . . ?
C3 N3 K1 116.89(15) . 7_566 ?
K1 N3 K1 89.76(6) . 7_566 ?
K2 N3 K1 108.46(6) . 7_566 ?
K1 O3 K2 94.16(7) . 7_566 ?
K1 O3 H6 105(3) . . ?
K2 O3 H6 96(3) 7_566 . ?
K1 O3 H5 159(3) . . ?
K2 O3 H5 87(2) 7_566 . ?
H6 O3 H5 95(4) . . ?
C3 S3 K1 105.65(7) . 1_565 ?
C3 S3 K2 104.69(7) . 4_556 ?
K1 S3 K2 145.73(2) 1_565 4_556 ?
N9 S9 C9 61.7(17) 5_566 . ?
N9 S9 K2 60.5(17) 5_566 . ?
C9 S9 K2 109.36(13) . . ?
N9 C9 N9 180.000(4) . 5_566 ?
N9 C9 S9 19.8(4) . 5_566 ?
N9 C9 S9 160.2(4) 5_566 5_566 ?
N9 C9 S9 160.2(4) . . ?
N9 C9 S9 19.8(4) 5_566 . ?
S9 C9 S9 180.000(1) 5_566 . ?
S9 N9 C9 98.5(19) 5_566 . ?
S9 N9 K2 111.5(18) 5_566 5_566 ?
C9 N9 K2 128.6(6) . 5_566 ?

_diffrn_measured_fraction_theta_max 0.924
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.076