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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Miguel Julve'
_publ_contact_author_email       MIGUEL.JULVE@UV.ES

_publ_section_title              
;
[Cr(dmbipy)(ox)2]?: a new bis-oxalato building b
lock for metal assembling. Crystal structures and magnetic properties
of XPh4[Cr(dmbipy)(ox)2] * 5H2O (X = P and As), {Ba(H2O)2[Cr(dmbipy)(ox)2]2}n
* 17/2nH2O and {Ag(H2O)[Cr(dmbipy)(ox)2]}n * 3nH2O
;
loop_
_publ_author_name
'Miguel Julve'
'Francesc Lloret'
'Nadia Marino'
'Ivan Sorribes'
'Cristian Vicent'
;
M.Viciano-Chumillas
;

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 740221'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H42 Cr N2 O13 P'
_chemical_formula_weight         841.73

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.804(4)
_cell_length_b                   11.001(4)
_cell_length_c                   20.153(8)
_cell_angle_alpha                92.799(9)
_cell_angle_beta                 98.239(9)
_cell_angle_gamma                109.087(8)
_cell_volume                     2022.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4297
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.06

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             878
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   'Bruker 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            16274
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.03
_diffrn_reflns_theta_max         29.99
_reflns_number_total             11369
_reflns_number_gt                6224
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0993P)²+0.2180P] where P=(Fo²+2Fc²)/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         11369
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1996
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
Cr1 Cr 0.66514(5) 0.98604(4) 0.34670(2) 0.03767(15) Uani 1 1 d . . .
C1 C 0.7146(4) 0.8012(3) 0.26668(16) 0.0468(7) Uani 1 1 d . . .
C2 C 0.6162(4) 0.8590(3) 0.22078(15) 0.0501(8) Uani 1 1 d . . .
O1 O 0.7446(2) 0.8488(2) 0.32896(10) 0.0457(5) Uani 1 1 d . . .
O2 O 0.5733(2) 0.9390(2) 0.25139(11) 0.0500(5) Uani 1 1 d . . .
O3 O 0.7574(3) 0.7169(2) 0.24467(13) 0.0684(7) Uani 1 1 d . . .
O4 O 0.5847(3) 0.8255(3) 0.16016(12) 0.0747(8) Uani 1 1 d . . .
C4 C 0.8203(4) 1.2310(4) 0.32277(18) 0.0610(9) Uani 1 1 d . . .
C3 C 0.6680(4) 1.2326(3) 0.33144(17) 0.0554(8) Uani 1 1 d . . .
O5 O 0.5883(2) 1.1295(2) 0.35237(11) 0.0468(5) Uani 1 1 d . . .
O6 O 0.8346(2) 1.1206(2) 0.32522(11) 0.0533(6) Uani 1 1 d . . .
O7 O 0.6318(4) 1.3259(3) 0.31924(18) 0.0898(10) Uani 1 1 d . . .
O8 O 0.9163(4) 1.3316(3) 0.3172(2) 0.1060(12) Uani 1 1 d . . .
N1 N 0.4958(3) 0.8610(2) 0.38428(12) 0.0392(5) Uani 1 1 d . . .
N2 N 0.7508(3) 1.0127(2) 0.44772(12) 0.0373(5) Uani 1 1 d . . .
C5 C 0.3672(3) 0.7848(3) 0.34858(16) 0.0492(8) Uani 1 1 d . . .
H5A H 0.3496 0.7891 0.3023 0.059 Uiso 1 1 calc R . .
C6 C 0.2615(4) 0.7013(3) 0.37724(18) 0.0532(8) Uani 1 1 d . . .
H6A H 0.1736 0.6502 0.3507 0.064 Uiso 1 1 calc R . .
C7 C 0.2848(3) 0.6926(3) 0.44546(17) 0.0470(7) Uani 1 1 d . . .
C8 C 0.4176(3) 0.7708(3) 0.48266(16) 0.0429(7) Uani 1 1 d . . .
H8A H 0.4370 0.7669 0.5289 0.051 Uiso 1 1 calc R . .
C9 C 0.5202(3) 0.8536(3) 0.45153(14) 0.0364(6) Uani 1 1 d . . .
C10 C 0.6634(3) 0.9407(3) 0.48750(14) 0.0366(6) Uani 1 1 d . . .
C11 C 0.8838(3) 1.0937(3) 0.47696(16) 0.0429(7) Uani 1 1 d . . .
H11A H 0.9454 1.1422 0.4497 0.051 Uiso 1 1 calc R . .
C12 C 0.9326(4) 1.1081(3) 0.54453(16) 0.0482(8) Uani 1 1 d . . .
H12A H 1.0252 1.1659 0.5625 0.058 Uiso 1 1 calc R . .
C13 C 0.8437(3) 1.0363(3) 0.58671(15) 0.0440(7) Uani 1 1 d . . .
C14 C 0.7080(3) 0.9521(3) 0.55644(15) 0.0435(7) Uani 1 1 d . . .
H14A H 0.6455 0.9021 0.5829 0.052 Uiso 1 1 calc R . .
C15 C 0.1704(4) 0.6016(4) 0.4790(2) 0.0661(10) Uani 1 1 d . . .
H15A H 0.0805 0.5666 0.4475 0.099 Uiso 1 1 calc R . .
H15B H 0.1547 0.6477 0.5172 0.099 Uiso 1 1 calc R . .
H15C H 0.2031 0.5325 0.4936 0.099 Uiso 1 1 calc R . .
C16 C 0.8949(4) 1.0501(4) 0.66146(17) 0.0679(11) Uani 1 1 d . . .
H16A H 0.9581 1.1373 0.6759 0.102 Uiso 1 1 calc R . .
H16B H 0.9475 0.9918 0.6720 0.102 Uiso 1 1 calc R . .
H16C H 0.8119 1.0301 0.6842 0.102 Uiso 1 1 calc R . .
P1 P 0.07564(9) 0.78962(8) 0.07665(4) 0.0437(2) Uani 1 1 d . . .
C17 C 0.1113(4) 0.6692(3) 0.12614(16) 0.0509(8) Uani 1 1 d . . .
C18 C 0.0060(6) 0.5910(4) 0.1580(2) 0.0777(12) Uani 1 1 d . . .
H18A H -0.0888 0.5935 0.1504 0.093 Uiso 1 1 calc R . .
C19 C 0.0413(8) 0.5088(5) 0.2013(3) 0.1000(17) Uani 1 1 d . . .
H19A H -0.0304 0.4557 0.2227 0.120 Uiso 1 1 calc R . .
C20 C 0.1799(8) 0.5041(5) 0.2133(2) 0.1011(19) Uani 1 1 d . . .
H20A H 0.2025 0.4485 0.2428 0.121 Uiso 1 1 calc R . .
C21 C 0.2851(6) 0.5813(5) 0.1817(3) 0.0907(15) Uani 1 1 d . . .
H21A H 0.3795 0.5780 0.1896 0.109 Uiso 1 1 calc R . .
C22 C 0.2522(5) 0.6640(4) 0.1384(2) 0.0706(11) Uani 1 1 d . . .
H22A H 0.3246 0.7167 0.1172 0.085 Uiso 1 1 calc R . .
C23 C -0.1111(4) 0.7376(3) 0.03524(16) 0.0468(7) Uani 1 1 d . . .
C24 C -0.1447(4) 0.7159(4) -0.03501(18) 0.0591(9) Uani 1 1 d . . .
H24A H -0.0696 0.7299 -0.0603 0.071 Uiso 1 1 calc R . .
C25 C -0.2882(5) 0.6741(4) -0.0671(2) 0.0712(11) Uani 1 1 d . . .
H25A H -0.3097 0.6612 -0.1140 0.085 Uiso 1 1 calc R . .
C26 C -0.3983(5) 0.6516(4) -0.0306(2) 0.0722(11) Uani 1 1 d . . .
H26A H -0.4951 0.6212 -0.0524 0.087 Uiso 1 1 calc R . .
C27 C -0.3679(4) 0.6734(4) 0.0381(2) 0.0744(12) Uani 1 1 d . . .
H27A H -0.4444 0.6587 0.0626 0.089 Uiso 1 1 calc R . .
C28 C -0.2246(4) 0.7170(4) 0.07188(18) 0.0596(9) Uani 1 1 d . . .
H28A H -0.2047 0.7323 0.1186 0.072 Uiso 1 1 calc R . .
C29 C 0.1883(4) 0.8175(3) 0.01265(16) 0.0512(8) Uani 1 1 d . . .
C30 C 0.2557(4) 0.9426(4) -0.00200(18) 0.0577(9) Uani 1 1 d . . .
H30A H 0.2498 1.0123 0.0240 0.069 Uiso 1 1 calc R . .
C31 C 0.3316(4) 0.9635(5) -0.0553(2) 0.0755(12) Uani 1 1 d . . .
H31A H 0.3782 1.0474 -0.0649 0.091 Uiso 1 1 calc R . .
C32 C 0.3381(5) 0.8614(6) -0.0938(2) 0.0866(15) Uani 1 1 d . . .
H32A H 0.3871 0.8763 -0.1305 0.104 Uiso 1 1 calc R . .
C33 C 0.2734(5) 0.7359(6) -0.0797(2) 0.0873(15) Uani 1 1 d . . .
H33A H 0.2807 0.6672 -0.1060 0.105 Uiso 1 1 calc R . .
C34 C 0.1972(5) 0.7131(4) -0.0257(2) 0.0730(11) Uani 1 1 d . . .
H34A H 0.1530 0.6292 -0.0155 0.088 Uiso 1 1 calc R . .
C35 C 0.1221(4) 0.9365(3) 0.13120(15) 0.0463(7) Uani 1 1 d . . .
C36 C 0.0229(5) 0.9994(4) 0.13845(19) 0.0615(9) Uani 1 1 d . . .
H36A H -0.0716 0.9670 0.1140 0.074 Uiso 1 1 calc R . .
C37 C 0.0656(6) 1.1112(4) 0.1824(2) 0.0779(13) Uani 1 1 d . . .
H37A H -0.0014 1.1525 0.1886 0.093 Uiso 1 1 calc R . .
C38 C 0.2055(7) 1.1606(4) 0.2166(2) 0.0833(14) Uani 1 1 d . . .
H38A H 0.2335 1.2363 0.2455 0.100 Uiso 1 1 calc R . .
C39 C 0.3050(5) 1.1010(4) 0.2094(2) 0.0721(11) Uani 1 1 d . . .
H39A H 0.4004 1.1367 0.2327 0.087 Uiso 1 1 calc R . .
C40 C 0.2643(4) 0.9871(3) 0.16728(17) 0.0580(9) Uani 1 1 d . . .
H40A H 0.3312 0.9448 0.1631 0.070 Uiso 1 1 calc R . .
O1W O 0.8703(4) 0.5986(3) 0.35580(16) 0.0903(10) Uani 1 1 d . . .
O2W O 0.6149(4) 0.4518(3) 0.19081(16) 0.1018(11) Uani 1 1 d . . .
O3W O 0.6917(6) 0.6429(4) 0.4504(3) 0.1418(16) Uani 1 1 d . . .
O4W O 0.8130(5) 0.6923(4) 0.5993(2) 0.1395(16) Uani 1 1 d . . .
O5W O 0.5557(6) 0.5528(7) 0.6359(4) 0.231(3) Uani 1 1 d . . .


_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
Cr1 O6 1.950(2) . ?
Cr1 O1 1.952(2) . ?
Cr1 O5 1.964(2) . ?
Cr1 O2 1.967(2) . ?
Cr1 N1 2.047(2) . ?
Cr1 N2 2.056(3) . ?
C1 O3 1.226(4) . ?
C1 O1 1.291(4) . ?
C1 C2 1.547(5) . ?
C2 O4 1.224(4) . ?
C2 O2 1.263(4) . ?
C4 O8 1.218(4) . ?
C4 O6 1.269(4) . ?
C4 C3 1.534(6) . ?
C3 O7 1.215(4) . ?
C3 O5 1.279(4) . ?
N1 C5 1.342(4) . ?
N1 C9 1.353(4) . ?
N2 C11 1.345(4) . ?
N2 C10 1.349(3) . ?
C5 C6 1.361(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.374(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.386(4) . ?
C7 C15 1.505(4) . ?
C8 C9 1.368(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.474(4) . ?
C10 C14 1.382(4) . ?
C11 C12 1.361(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.391(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.381(4) . ?
C13 C16 1.502(4) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
P1 C29 1.790(3) . ?
P1 C17 1.790(4) . ?
P1 C23 1.790(3) . ?
P1 C35 1.797(3) . ?
C17 C18 1.371(5) . ?
C17 C22 1.389(5) . ?
C18 C19 1.375(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.364(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.362(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.371(6) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C28 1.386(4) . ?
C23 C24 1.397(5) . ?
C24 C25 1.378(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.356(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.366(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.386(5) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.385(5) . ?
C29 C34 1.386(5) . ?
C30 C31 1.379(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.358(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.381(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.394(6) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.384(5) . ?
C35 C40 1.395(5) . ?
C36 C37 1.387(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.363(7) . ?
C37 H37A 0.9300 . ?
C38 C39 1.361(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.386(5) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?

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
O6 Cr1 O1 93.24(10) . . ?
O6 Cr1 O5 82.58(10) . . ?
O1 Cr1 O5 172.44(9) . . ?
O6 Cr1 O2 92.75(10) . . ?
O1 Cr1 O2 82.96(9) . . ?
O5 Cr1 O2 90.92(9) . . ?
O6 Cr1 N1 170.77(10) . . ?
O1 Cr1 N1 91.35(10) . . ?
O5 Cr1 N1 93.68(10) . . ?
O2 Cr1 N1 95.75(10) . . ?
O6 Cr1 N2 92.73(10) . . ?
O1 Cr1 N2 92.94(9) . . ?
O5 Cr1 N2 93.55(9) . . ?
O2 Cr1 N2 173.33(10) . . ?
N1 Cr1 N2 79.04(10) . . ?
O3 C1 O1 124.2(3) . . ?
O3 C1 C2 121.8(3) . . ?
O1 C1 C2 114.0(3) . . ?
O4 C2 O2 125.3(4) . . ?
O4 C2 C1 120.2(3) . . ?
O2 C2 C1 114.5(3) . . ?
C1 O1 Cr1 113.9(2) . . ?
C2 O2 Cr1 114.0(2) . . ?
O8 C4 O6 125.9(4) . . ?
O8 C4 C3 119.7(4) . . ?
O6 C4 C3 114.2(3) . . ?
O7 C3 O5 125.4(4) . . ?
O7 C3 C4 120.8(3) . . ?
O5 C3 C4 113.7(3) . . ?
C3 O5 Cr1 113.4(2) . . ?
C4 O6 Cr1 114.5(2) . . ?
C5 N1 C9 118.0(3) . . ?
C5 N1 Cr1 126.4(2) . . ?
C9 N1 Cr1 115.57(19) . . ?
C11 N2 C10 118.0(2) . . ?
C11 N2 Cr1 126.32(19) . . ?
C10 N2 Cr1 115.64(19) . . ?
N1 C5 C6 122.8(3) . . ?
N1 C5 H5A 118.6 . . ?
C6 C5 H5A 118.6 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C6 C7 C8 117.8(3) . . ?
C6 C7 C15 121.4(3) . . ?
C8 C7 C15 120.9(3) . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
N1 C9 C8 121.4(3) . . ?
N1 C9 C10 115.0(2) . . ?
C8 C9 C10 123.5(3) . . ?
N2 C10 C14 120.9(3) . . ?
N2 C10 C9 114.7(2) . . ?
C14 C10 C9 124.5(3) . . ?
N2 C11 C12 123.2(3) . . ?
N2 C11 H11A 118.4 . . ?
C12 C11 H11A 118.4 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 116.8(3) . . ?
C14 C13 C16 122.2(3) . . ?
C12 C13 C16 121.0(3) . . ?
C13 C14 C10 121.2(3) . . ?
C13 C14 H14A 119.4 . . ?
C10 C14 H14A 119.4 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 P1 C17 109.23(17) . . ?
C29 P1 C23 107.45(15) . . ?
C17 P1 C23 111.31(16) . . ?
C29 P1 C35 109.12(16) . . ?
C17 P1 C35 108.12(15) . . ?
C23 P1 C35 111.58(16) . . ?
C18 C17 C22 119.1(4) . . ?
C18 C17 P1 121.1(3) . . ?
C22 C17 P1 119.4(3) . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C17 120.2(4) . . ?
C21 C22 H22A 119.9 . . ?
C17 C22 H22A 119.9 . . ?
C28 C23 C24 118.8(3) . . ?
C28 C23 P1 121.0(3) . . ?
C24 C23 P1 120.1(3) . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C27 120.5(4) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C26 C27 C28 120.8(4) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C23 C28 C27 119.3(3) . . ?
C23 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C30 C29 C34 120.5(3) . . ?
C30 C29 P1 119.7(3) . . ?
C34 C29 P1 119.5(3) . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C33 121.3(4) . . ?
C31 C32 H32A 119.3 . . ?
C33 C32 H32A 119.3 . . ?
C32 C33 C34 119.4(4) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C29 C34 C33 119.0(4) . . ?
C29 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
C36 C35 C40 119.8(3) . . ?
C36 C35 P1 122.7(3) . . ?
C40 C35 P1 117.6(3) . . ?
C35 C36 C37 119.6(4) . . ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 121.2(4) . . ?
C39 C38 H38A 119.4 . . ?
C37 C38 H38A 119.4 . . ?
C38 C39 C40 120.0(4) . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C39 C40 C35 119.4(4) . . ?
C39 C40 H40A 120.3 . . ?
C35 C40 H40A 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.063

#===END

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 740222'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H42 As Cr N2 O13'
_chemical_formula_weight         885.68

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7453(8)
_cell_length_b                   10.9615(9)
_cell_length_c                   20.0602(17)
_cell_angle_alpha                93.031(2)
_cell_angle_beta                 99.433(2)
_cell_angle_gamma                108.355(2)
_cell_volume                     1993.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6299
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      31.79

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             914
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'X8APEXII 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            17168
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         26.37
_reflns_number_total             8045
_reflns_number_gt                7292
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0379P)²+0.9203P] where P=(Fo²+2Fc²)/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         8045
_refine_ls_number_parameters     544
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.057
_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
Cr1 Cr 0.66851(3) 0.98344(2) 0.348944(13) 0.01449(7) Uani 1 1 d . . .
C1 C 0.71558(19) 0.79656(16) 0.26765(8) 0.0183(3) Uani 1 1 d . . .
C2 C 0.61339(19) 0.85412(17) 0.22097(8) 0.0186(3) Uani 1 1 d . . .
O1 O 0.74823(13) 0.84510(11) 0.33008(6) 0.0181(2) Uani 1 1 d . . .
O2 O 0.57205(13) 0.93730(12) 0.25333(6) 0.0198(3) Uani 1 1 d . . .
O3 O 0.75853(15) 0.71195(12) 0.24433(6) 0.0255(3) Uani 1 1 d . . .
O4 O 0.57767(15) 0.81927(14) 0.16019(6) 0.0285(3) Uani 1 1 d . . .
C4 C 0.8277(2) 1.23020(18) 0.32674(9) 0.0230(4) Uani 1 1 d . . .
C3 C 0.6725(2) 1.23277(17) 0.33411(8) 0.0211(4) Uani 1 1 d . . .
O5 O 0.59157(13) 1.12982(11) 0.35417(6) 0.0194(2) Uani 1 1 d . . .
O6 O 0.84021(13) 1.11675(12) 0.32790(6) 0.0208(3) Uani 1 1 d . . .
O7 O 0.63718(17) 1.32845(13) 0.32195(7) 0.0318(3) Uani 1 1 d . . .
O8 O 0.92516(16) 1.33019(14) 0.32243(8) 0.0373(4) Uani 1 1 d . . .
N1 N 0.49909(15) 0.85963(13) 0.38628(7) 0.0160(3) Uani 1 1 d . . .
N2 N 0.75747(15) 1.01190(13) 0.45072(7) 0.0151(3) Uani 1 1 d . . .
C5 C 0.36965(19) 0.78194(17) 0.34950(9) 0.0205(4) Uani 1 1 d . . .
H5A H 0.3514 0.7844 0.3027 0.025 Uiso 1 1 calc R . .
C6 C 0.2631(2) 0.69896(17) 0.37832(9) 0.0223(4) Uani 1 1 d . . .
H6A H 0.1747 0.6476 0.3511 0.027 Uiso 1 1 calc R . .
C7 C 0.28768(19) 0.69198(16) 0.44814(9) 0.0192(3) Uani 1 1 d . . .
C8 C 0.42239(19) 0.77139(16) 0.48593(9) 0.0178(3) Uani 1 1 d . . .
H8A H 0.4435 0.7689 0.5327 0.021 Uiso 1 1 calc R . .
C9 C 0.52559(18) 0.85428(16) 0.45433(8) 0.0159(3) Uani 1 1 d . . .
C10 C 0.66947(18) 0.94272(16) 0.49107(8) 0.0155(3) Uani 1 1 d . . .
C11 C 0.89093(19) 1.09401(16) 0.48015(8) 0.0176(3) Uani 1 1 d . . .
H11A H 0.9523 1.1401 0.4526 0.021 Uiso 1 1 calc R . .
C12 C 0.94067(19) 1.11265(16) 0.54975(9) 0.0186(3) Uani 1 1 d . . .
H12A H 1.0338 1.1703 0.5684 0.022 Uiso 1 1 calc R . .
C13 C 0.85046(19) 1.04453(17) 0.59171(8) 0.0183(3) Uani 1 1 d . . .
C14 C 0.71344(19) 0.95772(16) 0.56113(8) 0.0174(3) Uani 1 1 d . . .
H14A H 0.6512 0.9097 0.5878 0.021 Uiso 1 1 calc R . .
C15 C 0.1741(2) 0.60353(17) 0.48131(10) 0.0240(4) Uani 1 1 d . . .
H15A H 0.2106 0.6121 0.5294 0.036 Uiso 1 1 calc R . .
H15B H 0.1531 0.5158 0.4625 0.036 Uiso 1 1 calc R . .
H15C H 0.0856 0.6260 0.4733 0.036 Uiso 1 1 calc R . .
C16 C 0.9003(2) 1.0626(2) 0.66747(9) 0.0253(4) Uani 1 1 d . . .
H16A H 0.9969 1.1259 0.6793 0.038 Uiso 1 1 calc R . .
H16B H 0.9030 0.9819 0.6830 0.038 Uiso 1 1 calc R . .
H16C H 0.8329 1.0917 0.6886 0.038 Uiso 1 1 calc R . .
As1 As 0.068267(18) 0.794750(16) 0.074975(8) 0.01716(6) Uani 1 1 d . . .
C17 C 0.1075(2) 0.66488(17) 0.12779(9) 0.0212(4) Uani 1 1 d . . .
C18 C 0.0019(2) 0.5924(2) 0.16184(10) 0.0317(4) Uani 1 1 d . . .
H18A H -0.0925 0.5981 0.1545 0.038 Uiso 1 1 calc R . .
C19 C 0.0396(3) 0.5113(2) 0.20699(11) 0.0400(5) Uani 1 1 d . . .
H19A H -0.0301 0.4618 0.2299 0.048 Uiso 1 1 calc R . .
C20 C 0.1801(3) 0.5040(2) 0.21788(11) 0.0410(6) Uani 1 1 d . . .
H20A H 0.2051 0.4506 0.2488 0.049 Uiso 1 1 calc R . .
C21 C 0.2838(3) 0.5749(2) 0.18341(12) 0.0394(5) Uani 1 1 d . . .
H21A H 0.3778 0.5684 0.1908 0.047 Uiso 1 1 calc R . .
C22 C 0.2487(2) 0.65631(19) 0.13766(10) 0.0305(4) Uani 1 1 d . . .
H22A H 0.3182 0.7041 0.1141 0.037 Uiso 1 1 calc R . .
C23 C -0.13304(19) 0.74108(17) 0.03023(9) 0.0198(3) Uani 1 1 d . . .
C24 C -0.1658(2) 0.72178(18) -0.04084(9) 0.0238(4) Uani 1 1 d . . .
H24A H -0.0904 0.7387 -0.0656 0.029 Uiso 1 1 calc R . .
C25 C -0.3116(2) 0.67726(19) -0.07401(9) 0.0274(4) Uani 1 1 d . . .
H25A H -0.3343 0.6647 -0.1213 0.033 Uiso 1 1 calc R . .
C26 C -0.4235(2) 0.65142(19) -0.03705(10) 0.0289(4) Uani 1 1 d . . .
H26A H -0.5212 0.6198 -0.0596 0.035 Uiso 1 1 calc R . .
C27 C -0.3910(2) 0.67244(19) 0.03341(10) 0.0283(4) Uani 1 1 d . . .
H27A H -0.4670 0.6562 0.0578 0.034 Uiso 1 1 calc R . .
C28 C -0.2458(2) 0.71759(18) 0.06759(9) 0.0234(4) Uani 1 1 d . . .
H28A H -0.2238 0.7320 0.1148 0.028 Uiso 1 1 calc R . .
C29 C 0.18763(19) 0.82476(18) 0.00677(9) 0.0211(4) Uani 1 1 d . . .
C30 C 0.2637(2) 0.95091(18) -0.00315(9) 0.0227(4) Uani 1 1 d . . .
H30A H 0.2641 1.0203 0.0257 0.027 Uiso 1 1 calc R . .
C31 C 0.3393(2) 0.9718(2) -0.05692(10) 0.0291(4) Uani 1 1 d . . .
H31A H 0.3918 1.0556 -0.0637 0.035 Uiso 1 1 calc R . .
C32 C 0.3363(2) 0.8685(2) -0.10004(10) 0.0328(5) Uani 1 1 d . . .
H32A H 0.3854 0.8833 -0.1364 0.039 Uiso 1 1 calc R . .
C33 C 0.2609(2) 0.7429(2) -0.08986(10) 0.0341(5) Uani 1 1 d . . .
H33A H 0.2604 0.6738 -0.1190 0.041 Uiso 1 1 calc R . .
C34 C 0.1864(2) 0.7201(2) -0.03618(10) 0.0292(4) Uani 1 1 d . . .
H34A H 0.1362 0.6359 -0.0289 0.035 Uiso 1 1 calc R . .
C35 C 0.1221(2) 0.95037(17) 0.13516(8) 0.0197(3) Uani 1 1 d . . .
C36 C 0.0207(2) 1.01163(18) 0.14491(9) 0.0250(4) Uani 1 1 d . . .
H36A H -0.0760 0.9786 0.1213 0.030 Uiso 1 1 calc R . .
C37 C 0.0662(3) 1.1231(2) 0.19044(10) 0.0323(5) Uani 1 1 d . . .
H37A H -0.0007 1.1645 0.1979 0.039 Uiso 1 1 calc R . .
C38 C 0.2112(3) 1.17262(19) 0.22482(10) 0.0346(5) Uani 1 1 d . . .
H38A H 0.2410 1.2474 0.2551 0.041 Uiso 1 1 calc R . .
C39 C 0.3114(2) 1.11182(19) 0.21448(10) 0.0316(4) Uani 1 1 d . . .
H39A H 0.4086 1.1463 0.2374 0.038 Uiso 1 1 calc R . .
C40 C 0.2676(2) 0.99952(18) 0.17009(9) 0.0239(4) Uani 1 1 d . . .
H40A H 0.3344 0.9574 0.1637 0.029 Uiso 1 1 calc R . .
O1W O 0.87448(16) 0.59695(13) 0.35795(7) 0.0301(3) Uani 1 1 d D . .
H1W H 0.844(3) 0.5076(10) 0.3429(12) 0.060 Uiso 1 1 d D . .
H2W H 0.838(3) 0.632(2) 0.3191(9) 0.060 Uiso 1 1 d D . .
O2W O 0.62421(19) 0.44615(15) 0.19359(7) 0.0381(4) Uani 1 1 d D . .
H3W H 0.649(3) 0.5351(10) 0.2071(12) 0.060 Uiso 1 1 d D . .
H4W H 0.625(3) 0.409(2) 0.2343(8) 0.060 Uiso 1 1 d D . .
O3W O 0.68737(19) 0.64415(16) 0.44796(8) 0.0418(4) Uani 1 1 d D . .
H5W H 0.751(2) 0.622(3) 0.4221(10) 0.060 Uiso 1 1 d D . .
H6W H 0.740(3) 0.655(3) 0.4931(6) 0.060 Uiso 1 1 d D . .
O4W O 0.80514(19) 0.69106(16) 0.59185(8) 0.0431(4) Uani 1 1 d D . .
H7W H 0.8846(17) 0.683(3) 0.6234(11) 0.060 Uiso 1 1 d D . .
H8W H 0.7217(16) 0.638(2) 0.6066(13) 0.060 Uiso 1 1 d D . .
O5W O 0.5557(2) 0.5476(2) 0.63563(11) 0.0612(5) Uani 1 1 d D . .
H9W H 0.486(2) 0.484(2) 0.6024(11) 0.060 Uiso 1 1 d D . .
H10W H 0.501(2) 0.599(2) 0.6490(13) 0.060 Uiso 1 1 d D . .


_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
Cr1 O1 1.9554(12) . ?
Cr1 O2 1.9559(12) . ?
Cr1 O6 1.9673(12) . ?
Cr1 O5 1.9782(12) . ?
Cr1 N2 2.0492(14) . ?
Cr1 N1 2.0567(14) . ?
C1 O3 1.232(2) . ?
C1 O1 1.283(2) . ?
C1 C2 1.555(2) . ?
C2 O4 1.217(2) . ?
C2 O2 1.292(2) . ?
C4 O8 1.222(2) . ?
C4 O6 1.288(2) . ?
C4 C3 1.552(3) . ?
C3 O7 1.227(2) . ?
C3 O5 1.284(2) . ?
N1 C5 1.346(2) . ?
N1 C9 1.355(2) . ?
N2 C11 1.344(2) . ?
N2 C10 1.360(2) . ?
C5 C6 1.377(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.392(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.393(2) . ?
C7 C15 1.497(2) . ?
C8 C9 1.390(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.476(2) . ?
C10 C14 1.386(2) . ?
C11 C12 1.383(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.391(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.391(2) . ?
C13 C16 1.500(2) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
As1 C23 1.9080(17) . ?
As1 C35 1.9115(17) . ?
As1 C29 1.9136(17) . ?
As1 C17 1.9142(17) . ?
C17 C18 1.389(3) . ?
C17 C22 1.391(3) . ?
C18 C19 1.388(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.379(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.376(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.390(3) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C28 1.396(3) . ?
C23 C24 1.398(2) . ?
C24 C25 1.385(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.383(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.387(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.386(3) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.390(3) . ?
C29 C34 1.394(3) . ?
C30 C31 1.392(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.377(3) . ?
C31 H31A 0.9300 . ?
C32 C33 1.386(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.386(3) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.390(3) . ?
C35 C40 1.395(3) . ?
C36 C37 1.390(3) . ?
C36 H36A 0.9300 . ?
C37 C38 1.387(3) . ?
C37 H37A 0.9300 . ?
C38 C39 1.380(3) . ?
C38 H38A 0.9300 . ?
C39 C40 1.385(3) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
O1W H1W 0.946(10) . ?
O1W H2W 0.951(9) . ?
O2W H3W 0.940(10) . ?
O2W H4W 0.933(9) . ?
O3W H5W 0.947(10) . ?
O3W H6W 0.945(10) . ?
O4W H7W 0.946(10) . ?
O4W H8W 0.939(10) . ?
O5W H9W 0.947(10) . ?
O5W H10W 0.943(9) . ?

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

O1 Cr1 O2 83.11(5) . . ?
O1 Cr1 O6 92.41(5) . . ?
O2 Cr1 O6 93.06(5) . . ?
O1 Cr1 O5 171.43(5) . . ?
O2 Cr1 O5 90.09(5) . . ?
O6 Cr1 O5 82.73(5) . . ?
O1 Cr1 N2 93.87(5) . . ?
O2 Cr1 N2 173.86(5) . . ?
O6 Cr1 N2 92.41(5) . . ?
O5 Cr1 N2 93.38(5) . . ?
O1 Cr1 N1 91.84(5) . . ?
O2 Cr1 N1 95.48(5) . . ?
O6 Cr1 N1 170.86(5) . . ?
O5 Cr1 N1 93.99(5) . . ?
N2 Cr1 N1 79.24(6) . . ?
O3 C1 O1 125.18(16) . . ?
O3 C1 C2 120.78(15) . . ?
O1 C1 C2 114.04(14) . . ?
O4 C2 O2 125.78(16) . . ?
O4 C2 C1 120.68(15) . . ?
O2 C2 C1 113.53(14) . . ?
C1 O1 Cr1 114.51(10) . . ?
C2 O2 Cr1 114.26(10) . . ?
O8 C4 O6 126.15(18) . . ?
O8 C4 C3 120.34(17) . . ?
O6 C4 C3 113.48(15) . . ?
O7 C3 O5 125.65(18) . . ?
O7 C3 C4 120.15(17) . . ?
O5 C3 C4 114.20(15) . . ?
C3 O5 Cr1 113.43(11) . . ?
C4 O6 Cr1 114.52(11) . . ?
C5 N1 C9 118.27(15) . . ?
C5 N1 Cr1 126.32(11) . . ?
C9 N1 Cr1 115.35(11) . . ?
C11 N2 C10 118.46(14) . . ?
C11 N2 Cr1 125.90(11) . . ?
C10 N2 Cr1 115.61(11) . . ?
N1 C5 C6 122.74(16) . . ?
N1 C5 H5A 118.6 . . ?
C6 C5 H5A 118.6 . . ?
C5 C6 C7 120.02(16) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C8 117.09(16) . . ?
C6 C7 C15 121.52(16) . . ?
C8 C7 C15 121.39(16) . . ?
C9 C8 C7 120.53(16) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
N1 C9 C8 121.34(15) . . ?
N1 C9 C10 115.02(14) . . ?
C8 C9 C10 123.64(15) . . ?
N2 C10 C14 121.43(15) . . ?
N2 C10 C9 114.70(14) . . ?
C14 C10 C9 123.86(15) . . ?
N2 C11 C12 122.58(16) . . ?
N2 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C11 C12 C13 119.52(16) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 117.88(15) . . ?
C14 C13 C16 121.05(16) . . ?
C12 C13 C16 121.06(16) . . ?
C10 C14 C13 120.11(15) . . ?
C10 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C23 As1 C35 112.25(7) . . ?
C23 As1 C29 107.94(7) . . ?
C35 As1 C29 108.66(8) . . ?
C23 As1 C17 111.01(8) . . ?
C35 As1 C17 107.33(7) . . ?
C29 As1 C17 109.61(8) . . ?
C18 C17 C22 121.20(17) . . ?
C18 C17 As1 119.95(14) . . ?
C22 C17 As1 118.39(14) . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C21 C20 C19 120.62(19) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 C17 118.7(2) . . ?
C21 C22 H22A 120.6 . . ?
C17 C22 H22A 120.6 . . ?
C28 C23 C24 120.52(16) . . ?
C28 C23 As1 120.77(13) . . ?
C24 C23 As1 118.67(13) . . ?
C25 C24 C23 119.38(17) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C26 C25 C24 120.19(17) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 120.40(18) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C28 C27 C26 120.31(18) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C23 119.17(17) . . ?
C27 C28 H28A 120.4 . . ?
C23 C28 H28A 120.4 . . ?
C30 C29 C34 120.93(17) . . ?
C30 C29 As1 119.58(14) . . ?
C34 C29 As1 119.24(14) . . ?
C29 C30 C31 119.00(18) . . ?
C29 C30 H30A 120.5 . . ?
C31 C30 H30A 120.5 . . ?
C32 C31 C30 120.15(19) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C31 C32 C33 120.71(18) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C34 C33 C32 119.99(19) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C29 119.20(19) . . ?
C33 C34 H34A 120.4 . . ?
C29 C34 H34A 120.4 . . ?
C36 C35 C40 120.93(17) . . ?
C36 C35 As1 121.83(14) . . ?
C40 C35 As1 117.23(13) . . ?
C37 C36 C35 118.98(18) . . ?
C37 C36 H36A 120.5 . . ?
C35 C36 H36A 120.5 . . ?
C38 C37 C36 120.15(19) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C39 C38 C37 120.53(19) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C38 C39 C40 120.16(19) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C39 C40 C35 119.24(18) . . ?
C39 C40 H40A 120.4 . . ?
C35 C40 H40A 120.4 . . ?
H1W O1W H2W 102.6(12) . . ?
H3W O2W H4W 104.5(13) . . ?
H5W O3W H6W 103.1(13) . . ?
H7W O4W H8W 103.4(13) . . ?
H9W O5W H10W 103.4(13) . . ?

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
O5W H10W O7 0.943(9) 1.918(12) 2.848(2) 169(2) 2_676
O5W H9W O3W 0.947(10) 1.908(13) 2.834(3) 165(2) 2_666
O4W H8W O5W 0.939(10) 1.818(10) 2.755(3) 175(3) .
O4W H7W O8 0.946(10) 2.041(10) 2.977(2) 170(2) 2_776
O3W H6W O4W 0.945(10) 1.957(10) 2.881(2) 165(2) .
O3W H5W O1W 0.947(10) 1.965(10) 2.903(2) 170(2) .
O2W H4W O7 0.933(9) 2.010(10) 2.943(2) 178(3) 1_545
O2W H3W O3 0.940(10) 1.934(13) 2.844(2) 162(3) .
O1W H2W O3 0.951(9) 1.953(10) 2.9012(19) 175(2) .
O1W H1W O8 0.946(10) 2.358(17) 3.179(2) 145(2) 1_545

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.054
# Attachment 'STRcomp3.txt'

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 740223'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H90 Ba2 Cr4 N8 O53'
_chemical_formula_weight         2302.12

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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           Monoclinic
_symmetry_space_group_name_H-M   P2/c
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      13

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

_cell_length_a                   19.493(8)
_cell_length_b                   9.687(4)
_cell_length_c                   24.200(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.736(10)
_cell_angle_gamma                90.00
_cell_volume                     4517(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    904
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      26.13

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2324
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      213(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            30406
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10393
_reflns_number_gt                6085
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0612P)²+2.8882P] where P=(Fo²+2Fc²)/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         10393
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1241
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Ba1 Ba 0.270291(19) 0.39417(4) 0.245372(14) 0.01897(11) Uani 1 1 d . . .
Cr1 Cr 0.11199(5) -0.10485(10) 0.13500(4) 0.0182(2) Uani 1 1 d . . .
Cr2 Cr 0.41855(5) 0.89817(10) 0.36238(4) 0.0180(2) Uani 1 1 d . . .
O1 O 0.0900(2) -0.2864(4) 0.16521(16) 0.0232(10) Uani 1 1 d . . .
O2 O 0.2052(2) -0.1851(4) 0.13881(16) 0.0238(10) Uani 1 1 d . . .
O3 O 0.1441(2) -0.4770(4) 0.20076(18) 0.0301(11) Uani 1 1 d . . .
O4 O 0.2672(2) -0.3634(5) 0.1780(2) 0.0378(12) Uani 1 1 d . . .
O5 O 0.1378(2) -0.0280(4) 0.21022(15) 0.0209(9) Uani 1 1 d . . .
O6 O 0.1432(2) 0.0760(4) 0.11208(16) 0.0201(9) Uani 1 1 d . . .
O7 O 0.2041(2) 0.1401(4) 0.25300(16) 0.0282(11) Uani 1 1 d . . .
O8 O 0.2049(2) 0.2579(4) 0.14876(16) 0.0254(10) Uani 1 1 d . . .
O9 O 0.4108(2) 0.9907(4) 0.29017(15) 0.0211(9) Uani 1 1 d . . .
O10 O 0.3806(2) 1.0739(4) 0.38591(15) 0.0204(9) Uani 1 1 d . . .
O11 O 0.3630(2) 1.1780(4) 0.24644(16) 0.0231(10) Uani 1 1 d . . .
O12 O 0.3307(2) 1.2665(4) 0.34830(17) 0.0237(10) Uani 1 1 d . . .
O13 O 0.3963(2) 0.5349(4) 0.28742(17) 0.0245(10) Uani 1 1 d . . .
O14 O 0.2694(2) 0.6364(4) 0.30631(18) 0.0301(11) Uani 1 1 d . . .
O15 O 0.4458(2) 0.7231(4) 0.33010(16) 0.0207(9) Uani 1 1 d . . .
O16 O 0.3250(2) 0.8211(4) 0.34592(16) 0.0233(9) Uani 1 1 d . . .
O17 O 0.1706(3) 0.3948(5) 0.3266(2) 0.0445(13) Uani 1 1 d . . .
O18 O 0.3657(2) 0.3943(4) 0.16801(17) 0.0291(10) Uani 1 1 d . . .
C1 C 0.1430(3) -0.3638(6) 0.1786(2) 0.0209(14) Uani 1 1 d . . .
C2 C 0.2122(3) -0.3012(7) 0.1643(2) 0.0240(14) Uani 1 1 d . . .
C3 C 0.1735(3) 0.0837(6) 0.2114(2) 0.0199(13) Uani 1 1 d . . .
C4 C 0.1753(3) 0.1471(6) 0.1527(2) 0.0175(13) Uani 1 1 d . . .
C5 C -0.0183(3) 0.0284(7) 0.1631(2) 0.0254(14) Uani 1 1 d . . .
H5 H 0.0101 0.0564 0.1961 0.030 Uiso 1 1 calc R . .
C6 C -0.0868(3) 0.0640(7) 0.1558(3) 0.0342(17) Uani 1 1 d . . .
H6 H -0.1047 0.1156 0.1833 0.041 Uiso 1 1 calc R . .
C7 C -0.1301(3) 0.0230(8) 0.1073(3) 0.0333(17) Uani 1 1 d . . .
C8 C -0.2057(4) 0.0558(10) 0.0993(3) 0.060(3) Uani 1 1 d . . .
H8A H -0.2183 0.1055 0.0644 0.090 Uiso 1 1 calc R . .
H8B H -0.2159 0.1124 0.1301 0.090 Uiso 1 1 calc R . .
H8C H -0.2322 -0.0293 0.0981 0.090 Uiso 1 1 calc R . .
C9 C -0.0996(3) -0.0513(7) 0.0684(3) 0.0269(15) Uani 1 1 d . . .
H9 H -0.1269 -0.0805 0.0351 0.032 Uiso 1 1 calc R . .
C10 C -0.0294(3) -0.0830(6) 0.0780(2) 0.0187(13) Uani 1 1 d . . .
C11 C 0.0074(3) -0.1636(6) 0.0389(2) 0.0194(13) Uani 1 1 d . . .
C12 C -0.0246(3) -0.2248(6) -0.0093(2) 0.0246(14) Uani 1 1 d . . .
H12 H -0.0727 -0.2142 -0.0202 0.030 Uiso 1 1 calc R . .
C13 C 0.0140(4) -0.3028(7) -0.0421(2) 0.0287(15) Uani 1 1 d . . .
C14 C -0.0208(4) -0.3761(8) -0.0938(3) 0.047(2) Uani 1 1 d . . .
H14A H -0.0402 -0.3085 -0.1214 0.071 Uiso 1 1 calc R . .
H14B H -0.0575 -0.4347 -0.0842 0.071 Uiso 1 1 calc R . .
H14C H 0.0131 -0.4321 -0.1090 0.071 Uiso 1 1 calc R . .
C15 C 0.0852(4) -0.3106(7) -0.0251(3) 0.0315(16) Uani 1 1 d . . .
H15 H 0.1134 -0.3592 -0.0467 0.038 Uiso 1 1 calc R . .
C16 C 0.1144(3) -0.2461(6) 0.0239(2) 0.0258(14) Uani 1 1 d . . .
H16 H 0.1627 -0.2517 0.0350 0.031 Uiso 1 1 calc R . .
C17 C 0.3603(3) 1.1568(6) 0.3451(2) 0.0179(13) Uani 1 1 d . . .
C18 C 0.3788(3) 1.1067(6) 0.2879(2) 0.0187(12) Uani 1 1 d . . .
C19 C 0.3933(3) 0.6452(6) 0.3108(2) 0.0200(13) Uani 1 1 d . . .
C20 C 0.3223(3) 0.7042(6) 0.3214(2) 0.0202(13) Uani 1 1 d . . .
C21 C 0.5590(3) 1.0330(6) 0.3586(2) 0.0222(14) Uani 1 1 d . . .
H21 H 0.5405 1.0597 0.3220 0.027 Uiso 1 1 calc R . .
C22 C 0.6248(3) 1.0743(6) 0.3793(2) 0.0251(15) Uani 1 1 d . . .
H22 H 0.6505 1.1273 0.3571 0.030 Uiso 1 1 calc R . .
C23 C 0.6538(3) 1.0371(6) 0.4337(2) 0.0231(14) Uani 1 1 d . . .
C24 C 0.7245(4) 1.0838(8) 0.4584(3) 0.0398(18) Uani 1 1 d . . .
H24A H 0.7255 1.1033 0.4978 0.060 Uiso 1 1 calc R . .
H24B H 0.7363 1.1667 0.4394 0.060 Uiso 1 1 calc R . .
H24C H 0.7579 1.0117 0.4541 0.060 Uiso 1 1 calc R . .
C25 C 0.6128(3) 0.9549(6) 0.4631(2) 0.0205(13) Uani 1 1 d . . .
H25 H 0.6304 0.9266 0.4996 0.025 Uiso 1 1 calc R . .
C26 C 0.5473(3) 0.9147(6) 0.4396(2) 0.0186(13) Uani 1 1 d . . .
C27 C 0.5027(3) 0.8228(6) 0.4673(2) 0.0170(12) Uani 1 1 d . . .
C28 C 0.5257(3) 0.7512(6) 0.5157(2) 0.0186(13) Uani 1 1 d . . .
H28 H 0.5719 0.7606 0.5332 0.022 Uiso 1 1 calc R . .
C29 C 0.4803(3) 0.6648(6) 0.5388(2) 0.0240(14) Uani 1 1 d . . .
C30 C 0.5067(4) 0.5837(7) 0.5917(3) 0.0319(16) Uani 1 1 d . . .
H30A H 0.5551 0.5594 0.5920 0.048 Uiso 1 1 calc R . .
H30B H 0.4795 0.5002 0.5927 0.048 Uiso 1 1 calc R . .
H30C H 0.5025 0.6398 0.6243 0.048 Uiso 1 1 calc R . .
C31 C 0.4119(3) 0.6543(6) 0.5122(3) 0.0265(14) Uani 1 1 d . . .
H31 H 0.3799 0.5984 0.5272 0.032 Uiso 1 1 calc R . .
C32 C 0.3919(3) 0.7277(6) 0.4633(2) 0.0249(14) Uani 1 1 d . . .
H32 H 0.3457 0.7205 0.4453 0.030 Uiso 1 1 calc R . .
N1 N 0.0105(3) -0.0440(5) 0.12579(19) 0.0192(11) Uani 1 1 d . . .
N2 N 0.0762(3) -0.1757(5) 0.05628(19) 0.0185(11) Uani 1 1 d . . .
N3 N 0.5193(3) 0.9567(5) 0.38738(18) 0.0166(10) Uani 1 1 d . . .
N4 N 0.4366(2) 0.8098(5) 0.44048(18) 0.0174(10) Uani 1 1 d . . .
O1W O 0.1991(5) 0.6353(7) 0.4487(3) 0.102(3) Uani 1 1 d . . .
O2W O 0.2893(5) 0.4248(8) 0.4348(3) 0.106(3) Uani 1 1 d . . .
O3W O 0.2961(3) 0.6449(6) 0.0431(2) 0.0618(17) Uani 1 1 d . . .
O4W O 0.1953(3) 0.4519(6) 0.0573(2) 0.0554(15) Uani 1 1 d . . .
O5W O 0.0658(3) -0.6917(6) 0.2381(2) 0.0520(14) Uani 1 1 d . . .
O6W O 0.4009(3) 0.6743(5) 0.14472(19) 0.0376(12) Uani 1 1 d . . .
O7W O 0.5000 0.3729(7) 0.2500 0.0400(17) Uani 1 2 d S . .
O8W O 0.1405(7) 0.6699(15) 0.3413(5) 0.076(4) Uani 0.50 1 d P . .
O9W O 0.1474(5) 0.7869(10) 0.3021(4) 0.034(2) Uani 0.50 1 d P . .
O10W O 0.0677(6) 0.6303(10) 0.3554(5) 0.055(3) Uani 0.50 1 d P . .
O11W O 0.0218(9) 0.704(3) 0.2773(7) 0.180(11) Uani 0.50 1 d P . .


_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
Ba1 O11 2.763(4) 1_545 ?
Ba1 O14 2.773(4) . ?
Ba1 O7 2.799(4) . ?
Ba1 O8 2.816(4) . ?
Ba1 O3 2.822(5) 1_565 ?
Ba1 O18 2.833(4) . ?
Ba1 O4 2.854(4) 1_565 ?
Ba1 O13 2.858(4) . ?
Ba1 O12 2.869(4) 1_545 ?
Ba1 O17 2.967(5) . ?
Cr1 O5 1.960(4) . ?
Cr1 O6 1.962(4) . ?
Cr1 O2 1.965(4) . ?
Cr1 O1 1.977(4) . ?
Cr1 N1 2.044(5) . ?
Cr1 N2 2.045(5) . ?
Cr2 O9 1.949(4) . ?
Cr2 O16 1.954(4) . ?
Cr2 O15 1.973(4) . ?
Cr2 O10 1.974(4) . ?
Cr2 N3 2.045(5) . ?
Cr2 N4 2.056(5) . ?
O1 C1 1.278(7) . ?
O2 C2 1.281(7) . ?
O3 C1 1.219(7) . ?
O3 Ba1 2.822(5) 1_545 ?
O4 C2 1.231(7) . ?
O4 Ba1 2.854(4) 1_545 ?
O5 C3 1.284(7) . ?
O6 C4 1.283(7) . ?
O7 C3 1.219(7) . ?
O8 C4 1.230(7) . ?
O9 C18 1.283(7) . ?
O10 C17 1.288(7) . ?
O11 C18 1.219(7) . ?
O11 Ba1 2.763(4) 1_565 ?
O12 C17 1.217(7) . ?
O12 Ba1 2.869(4) 1_565 ?
O13 C19 1.214(7) . ?
O14 C20 1.230(7) . ?
O15 C19 1.300(7) . ?
O16 C20 1.276(7) . ?
C1 C2 1.563(8) . ?
C3 C4 1.552(8) . ?
C5 N1 1.332(7) . ?
C5 C6 1.366(9) . ?
C5 H5 0.9400 . ?
C6 C7 1.396(9) . ?
C6 H6 0.9400 . ?
C7 C9 1.389(9) . ?
C7 C8 1.491(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.386(8) . ?
C9 H9 0.9400 . ?
C10 N1 1.347(7) . ?
C10 C11 1.492(8) . ?
C11 N2 1.349(7) . ?
C11 C12 1.370(8) . ?
C12 C13 1.396(8) . ?
C12 H12 0.9400 . ?
C13 C15 1.389(9) . ?
C13 C14 1.506(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.384(9) . ?
C15 H15 0.9400 . ?
C16 N2 1.346(7) . ?
C16 H16 0.9400 . ?
C17 C18 1.559(7) . ?
C19 C20 1.554(8) . ?
C21 N3 1.340(7) . ?
C21 C22 1.363(8) . ?
C21 H21 0.9400 . ?
C22 C23 1.399(8) . ?
C22 H22 0.9400 . ?
C23 C25 1.397(8) . ?
C23 C24 1.488(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.373(8) . ?
C25 H25 0.9400 . ?
C26 N3 1.360(7) . ?
C26 C27 1.475(8) . ?
C27 N4 1.358(7) . ?
C27 C28 1.376(7) . ?
C28 C29 1.394(8) . ?
C28 H28 0.9400 . ?
C29 C31 1.392(9) . ?
C29 C30 1.526(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.385(8) . ?
C31 H31 0.9400 . ?
C32 N4 1.358(7) . ?
C32 H32 0.9400 . ?
O8W O9W 1.497(16) . ?
O8W O10W 1.556(17) . ?
O11W O11W 1.46(3) 2 ?

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
O11 Ba1 O14 133.89(13) 1_545 . ?
O11 Ba1 O7 68.92(13) 1_545 . ?
O14 Ba1 O7 131.99(12) . . ?
O11 Ba1 O8 82.27(12) 1_545 . ?
O14 Ba1 O8 143.09(13) . . ?
O7 Ba1 O8 59.15(11) . . ?
O11 Ba1 O3 150.37(13) 1_545 1_565 ?
O14 Ba1 O3 75.74(13) . 1_565 ?
O7 Ba1 O3 91.74(13) . 1_565 ?
O8 Ba1 O3 68.37(13) . 1_565 ?
O11 Ba1 O18 60.82(12) 1_545 . ?
O14 Ba1 O18 114.13(13) . . ?
O7 Ba1 O18 113.58(12) . . ?
O8 Ba1 O18 73.23(12) . . ?
O3 Ba1 O18 111.63(13) 1_565 . ?
O11 Ba1 O4 125.88(12) 1_545 1_565 ?
O14 Ba1 O4 66.79(14) . 1_565 ?
O7 Ba1 O4 142.32(14) . 1_565 ?
O8 Ba1 O4 86.79(13) . 1_565 ?
O3 Ba1 O4 58.40(13) 1_565 1_565 ?
O18 Ba1 O4 65.24(12) . 1_565 ?
O11 Ba1 O13 80.37(13) 1_545 . ?
O14 Ba1 O13 58.77(12) . . ?
O7 Ba1 O13 140.91(13) . . ?
O8 Ba1 O13 140.85(12) . . ?
O3 Ba1 O13 125.25(12) 1_565 . ?
O18 Ba1 O13 67.65(12) . . ?
O4 Ba1 O13 75.72(14) 1_565 . ?
O11 Ba1 O12 58.91(11) 1_545 1_545 ?
O14 Ba1 O12 86.45(12) . 1_545 ?
O7 Ba1 O12 72.30(12) . 1_545 ?
O8 Ba1 O12 126.38(12) . 1_545 ?
O3 Ba1 O12 137.87(12) 1_565 1_545 ?
O18 Ba1 O12 110.49(12) . 1_545 ?
O4 Ba1 O12 145.18(14) 1_565 1_545 ?
O13 Ba1 O12 71.30(12) . 1_545 ?
O11 Ba1 O17 119.25(13) 1_545 . ?
O14 Ba1 O17 65.69(13) . . ?
O7 Ba1 O17 66.60(13) . . ?
O8 Ba1 O17 106.94(13) . . ?
O3 Ba1 O17 68.40(13) 1_565 . ?
O18 Ba1 O17 179.81(14) . . ?
O4 Ba1 O17 114.67(13) 1_565 . ?
O13 Ba1 O17 112.17(13) . . ?
O12 Ba1 O17 69.48(13) 1_545 . ?
O5 Cr1 O6 82.91(16) . . ?
O5 Cr1 O2 90.08(17) . . ?
O6 Cr1 O2 92.44(17) . . ?
O5 Cr1 O1 91.94(17) . . ?
O6 Cr1 O1 173.27(18) . . ?
O2 Cr1 O1 83.20(17) . . ?
O5 Cr1 N1 95.71(18) . . ?
O6 Cr1 N1 92.74(18) . . ?
O2 Cr1 N1 172.67(19) . . ?
O1 Cr1 N1 92.09(18) . . ?
O5 Cr1 N2 174.57(19) . . ?
O6 Cr1 N2 96.47(18) . . ?
O2 Cr1 N2 95.35(18) . . ?
O1 Cr1 N2 89.06(18) . . ?
N1 Cr1 N2 78.91(19) . . ?
O9 Cr2 O16 92.88(18) . . ?
O9 Cr2 O15 91.67(16) . . ?
O16 Cr2 O15 83.69(17) . . ?
O9 Cr2 O10 83.15(16) . . ?
O16 Cr2 O10 90.53(17) . . ?
O15 Cr2 O10 172.05(17) . . ?
O9 Cr2 N3 94.46(18) . . ?
O16 Cr2 N3 172.01(18) . . ?
O15 Cr2 N3 92.94(18) . . ?
O10 Cr2 N3 93.47(18) . . ?
O9 Cr2 N4 174.13(19) . . ?
O16 Cr2 N4 92.98(18) . . ?
O15 Cr2 N4 89.27(17) . . ?
O10 Cr2 N4 96.49(17) . . ?
N3 Cr2 N4 79.70(18) . . ?
C1 O1 Cr1 113.8(4) . . ?
C2 O2 Cr1 113.6(4) . . ?
C1 O3 Ba1 121.4(4) . 1_545 ?
C2 O4 Ba1 119.9(4) . 1_545 ?
C3 O5 Cr1 113.7(3) . . ?
C4 O6 Cr1 113.5(3) . . ?
C3 O7 Ba1 120.8(4) . . ?
C4 O8 Ba1 120.2(4) . . ?
C18 O9 Cr2 114.3(3) . . ?
C17 O10 Cr2 113.7(3) . . ?
C18 O11 Ba1 121.3(4) . 1_565 ?
C17 O12 Ba1 117.2(4) . 1_565 ?
C19 O13 Ba1 119.1(4) . . ?
C20 O14 Ba1 122.5(4) . . ?
C19 O15 Cr2 113.4(4) . . ?
C20 O16 Cr2 113.9(4) . . ?
O3 C1 O1 126.7(6) . . ?
O3 C1 C2 119.2(6) . . ?
O1 C1 C2 114.0(5) . . ?
O4 C2 O2 125.7(6) . . ?
O4 C2 C1 119.7(6) . . ?
O2 C2 C1 114.5(5) . . ?
O7 C3 O5 126.2(5) . . ?
O7 C3 C4 120.2(5) . . ?
O5 C3 C4 113.6(5) . . ?
O8 C4 O6 126.1(5) . . ?
O8 C4 C3 119.5(5) . . ?
O6 C4 C3 114.4(5) . . ?
N1 C5 C6 123.4(6) . . ?
N1 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C7 119.4(6) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C9 C7 C6 116.8(6) . . ?
C9 C7 C8 122.6(6) . . ?
C6 C7 C8 120.5(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C7 121.0(6) . . ?
C10 C9 H9 119.5 . . ?
C7 C9 H9 119.5 . . ?
N1 C10 C9 120.5(5) . . ?
N1 C10 C11 114.9(5) . . ?
C9 C10 C11 124.6(5) . . ?
N2 C11 C12 122.0(5) . . ?
N2 C11 C10 113.5(5) . . ?
C12 C11 C10 124.4(6) . . ?
C11 C12 C13 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C15 C13 C12 117.4(6) . . ?
C15 C13 C14 121.6(6) . . ?
C12 C13 C14 121.0(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 119.5(6) . . ?
C16 C15 H15 120.3 . . ?
C13 C15 H15 120.3 . . ?
N2 C16 C15 122.4(6) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
O12 C17 O10 126.2(5) . . ?
O12 C17 C18 120.2(5) . . ?
O10 C17 C18 113.6(5) . . ?
O11 C18 O9 126.2(5) . . ?
O11 C18 C17 119.4(5) . . ?
O9 C18 C17 114.3(5) . . ?
O13 C19 O15 126.0(6) . . ?
O13 C19 C20 120.5(5) . . ?
O15 C19 C20 113.5(5) . . ?
O14 C20 O16 125.8(6) . . ?
O14 C20 C19 118.8(5) . . ?
O16 C20 C19 115.3(5) . . ?
N3 C21 C22 123.8(5) . . ?
N3 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C25 C23 C22 116.5(6) . . ?
C25 C23 C24 122.4(6) . . ?
C22 C23 C24 121.2(5) . . ?
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 . . ?
C26 C25 C23 121.3(5) . . ?
C26 C25 H25 119.4 . . ?
C23 C25 H25 119.4 . . ?
N3 C26 C25 121.1(5) . . ?
N3 C26 C27 115.0(5) . . ?
C25 C26 C27 123.9(5) . . ?
N4 C27 C28 121.5(5) . . ?
N4 C27 C26 114.8(5) . . ?
C28 C27 C26 123.6(5) . . ?
C27 C28 C29 119.9(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C31 C29 C28 118.7(6) . . ?
C31 C29 C30 121.8(5) . . ?
C28 C29 C30 119.4(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C29 118.9(6) . . ?
C32 C31 H31 120.6 . . ?
C29 C31 H31 120.6 . . ?
N4 C32 C31 122.2(6) . . ?
N4 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C5 N1 C10 118.8(5) . . ?
C5 N1 Cr1 125.3(4) . . ?
C10 N1 Cr1 115.9(4) . . ?
C16 N2 C11 118.3(5) . . ?
C16 N2 Cr1 124.9(4) . . ?
C11 N2 Cr1 116.4(4) . . ?
C21 N3 C26 117.8(5) . . ?
C21 N3 Cr2 127.2(4) . . ?
C26 N3 Cr2 115.0(4) . . ?
C32 N4 C27 118.8(5) . . ?
C32 N4 Cr2 126.0(4) . . ?
C27 N4 Cr2 114.7(4) . . ?
O9W O8W O10W 119.9(10) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.139


#===END

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 740224'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H20 Ag Cr N2 O12'
_chemical_formula_weight         592.21

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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                   10.106(4)
_cell_length_b                   12.278(5)
_cell_length_c                   17.285(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.851(9)
_cell_angle_gamma                90.00
_cell_volume                     2142.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2352
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.78

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_process_details   'Bruker 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            11790
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4920
_reflns_number_gt                2635
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0924P)²+4.6901P] where P=(Fo²+2Fc²)/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         4920
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.2153
_refine_ls_wR_factor_gt          0.1790
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Ag1 Ag 0.15052(8) 0.42085(6) 0.03193(4) 0.0555(3) Uani 1 1 d . . .
Cr1 Cr 0.20807(12) 0.86108(10) 0.15045(7) 0.0276(3) Uani 1 1 d . . .
C1 C 0.3473(8) 0.9076(7) 0.2844(4) 0.0344(18) Uani 1 1 d . . .
C2 C 0.2398(8) 0.8283(7) 0.3060(5) 0.0369(19) Uani 1 1 d . . .
C3 C 0.1245(8) 0.6789(6) 0.0705(4) 0.0306(17) Uani 1 1 d . . .
C4 C 0.2686(7) 0.6556(6) 0.1004(4) 0.0316(17) Uani 1 1 d . . .
C5 C -0.0053(8) 1.0095(7) 0.2093(4) 0.0352(19) Uani 1 1 d . . .
H5 H -0.0078 0.9610 0.2505 0.042 Uiso 1 1 calc R . .
C6 C -0.0894(9) 1.0962(7) 0.2074(5) 0.042(2) Uani 1 1 d . . .
H6 H -0.1473 1.1059 0.2470 0.051 Uiso 1 1 calc R . .
C7 C -0.0891(7) 1.1697(6) 0.1471(4) 0.0313(17) Uani 1 1 d . . .
C8 C 0.0013(7) 1.1532(6) 0.0913(4) 0.0309(17) Uani 1 1 d . . .
H8 H 0.0068 1.2025 0.0508 0.037 Uiso 1 1 calc R . .
C9 C 0.0845(7) 1.0626(6) 0.0954(4) 0.0255(16) Uani 1 1 d . . .
C10 C 0.1827(7) 1.0369(6) 0.0370(4) 0.0272(16) Uani 1 1 d . . .
C11 C 0.3434(7) 0.9147(6) 0.0026(4) 0.0306(17) Uani 1 1 d . . .
H11 H 0.3935 0.8526 0.0135 0.037 Uiso 1 1 calc R . .
C12 C 0.3650(8) 0.9711(7) -0.0631(5) 0.0369(19) Uani 1 1 d . . .
H12 H 0.4274 0.9461 -0.0967 0.044 Uiso 1 1 calc R . .
C13 C 0.2947(8) 1.0654(6) -0.0805(4) 0.0334(18) Uani 1 1 d . . .
C14 C 0.2027(8) 1.0977(6) -0.0280(4) 0.0311(17) Uani 1 1 d . . .
H14 H 0.1542 1.1612 -0.0370 0.037 Uiso 1 1 calc R . .
C15 C -0.1815(8) 1.2665(7) 0.1429(5) 0.042(2) Uani 1 1 d . . .
H15A H -0.1317 1.3320 0.1531 0.064 Uiso 1 1 calc R . .
H15B H -0.2472 1.2585 0.1807 0.064 Uiso 1 1 calc R . .
H15C H -0.2242 1.2705 0.0921 0.064 Uiso 1 1 calc R . .
C16 C 0.3186(10) 1.1284(8) -0.1513(5) 0.053(2) Uani 1 1 d . . .
H16A H 0.3857 1.1822 -0.1399 0.079 Uiso 1 1 calc R . .
H16B H 0.2381 1.1637 -0.1692 0.079 Uiso 1 1 calc R . .
H16C H 0.3476 1.0801 -0.1907 0.079 Uiso 1 1 calc R . .
N1 N 0.0810(6) 0.9909(5) 0.1544(3) 0.0279(14) Uani 1 1 d . . .
N2 N 0.2532(6) 0.9449(5) 0.0522(3) 0.0270(14) Uani 1 1 d . . .
O1 O 0.3440(5) 0.9351(4) 0.2138(3) 0.0356(13) Uani 1 1 d . . .
O2 O 0.1593(5) 0.8013(4) 0.2505(3) 0.0338(12) Uani 1 1 d . . .
O3 O 0.4293(6) 0.9404(5) 0.3326(3) 0.0525(17) Uani 1 1 d . . .
O4 O 0.2312(6) 0.7965(5) 0.3734(3) 0.0485(15) Uani 1 1 d . . .
O5 O 0.0797(5) 0.7698(4) 0.0914(3) 0.0301(12) Uani 1 1 d . . .
O6 O 0.3249(5) 0.7364(4) 0.1334(3) 0.0332(12) Uani 1 1 d . . .
O7 O 0.0646(6) 0.6123(5) 0.0290(3) 0.0425(14) Uani 1 1 d . . .
O8 O 0.3178(6) 0.5657(5) 0.0913(4) 0.0508(16) Uani 1 1 d . . .
O9 O 0.2450(8) 0.3841(6) -0.0855(4) 0.075(2) Uani 1 1 d . . .
O1W O 0.5323(7) 0.7131(6) -0.0227(5) 0.078(2) Uani 1 1 d . . .
O2W O 0.5636(7) 0.4712(7) 0.1080(4) 0.069(2) Uani 1 1 d . . .
O3W O -0.0717(8) 0.6284(6) 0.2254(5) 0.081(2) Uani 1 1 d . . .


_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
Ag1 O9 2.330(7) . ?
Ag1 O7 2.403(6) 3_565 ?
Ag1 O4 2.498(6) 2_545 ?
Ag1 O7 2.506(6) . ?
Ag1 O3 2.525(6) 2_545 ?
Cr1 O1 1.940(5) . ?
Cr1 O5 1.962(5) . ?
Cr1 O2 1.964(5) . ?
Cr1 O6 1.965(5) . ?
Cr1 N1 2.051(6) . ?
Cr1 N2 2.056(6) . ?
C1 O3 1.214(10) . ?
C1 O1 1.266(9) . ?
C1 C2 1.519(12) . ?
C2 O4 1.235(9) . ?
C2 O2 1.271(9) . ?
C3 O7 1.227(9) . ?
C3 O5 1.263(9) . ?
C3 C4 1.548(11) . ?
C4 O8 1.224(9) . ?
C4 O6 1.265(9) . ?
C5 N1 1.340(9) . ?
C5 C6 1.362(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(10) . ?
C7 C15 1.510(11) . ?
C8 C9 1.394(10) . ?
C8 H8 0.9300 . ?
C9 N1 1.348(9) . ?
C9 C10 1.485(10) . ?
C10 N2 1.354(9) . ?
C10 C14 1.373(10) . ?
C11 N2 1.335(9) . ?
C11 C12 1.357(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(11) . ?
C13 C16 1.477(11) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O3 Ag1 2.525(6) 2 ?
O4 Ag1 2.498(6) 2 ?
O7 Ag1 2.403(6) 3_565 ?

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
O9 Ag1 O7 89.2(2) . 3_565 ?
O9 Ag1 O4 104.4(2) . 2_545 ?
O7 Ag1 O4 125.2(2) 3_565 2_545 ?
O9 Ag1 O7 108.7(2) . . ?
O7 Ag1 O7 81.1(2) 3_565 . ?
O4 Ag1 O7 137.77(19) 2_545 . ?
O9 Ag1 O3 171.8(2) . 2_545 ?
O7 Ag1 O3 95.7(2) 3_565 2_545 ?
O4 Ag1 O3 67.4(2) 2_545 2_545 ?
O7 Ag1 O3 78.7(2) . 2_545 ?
O1 Cr1 O5 173.1(2) . . ?
O1 Cr1 O2 83.1(2) . . ?
O5 Cr1 O2 93.2(2) . . ?
O1 Cr1 O6 92.0(2) . . ?
O5 Cr1 O6 82.2(2) . . ?
O2 Cr1 O6 91.2(2) . . ?
O1 Cr1 N1 92.6(2) . . ?
O5 Cr1 N1 93.6(2) . . ?
O2 Cr1 N1 94.4(2) . . ?
O6 Cr1 N1 173.2(2) . . ?
O1 Cr1 N2 93.0(2) . . ?
O5 Cr1 N2 91.4(2) . . ?
O2 Cr1 N2 171.9(2) . . ?
O6 Cr1 N2 96.1(2) . . ?
N1 Cr1 N2 78.6(2) . . ?
O3 C1 O1 124.0(8) . . ?
O3 C1 C2 121.0(7) . . ?
O1 C1 C2 115.0(7) . . ?
O4 C2 O2 123.8(8) . . ?
O4 C2 C1 121.3(8) . . ?
O2 C2 C1 114.9(7) . . ?
O7 C3 O5 125.6(7) . . ?
O7 C3 C4 120.0(7) . . ?
O5 C3 C4 114.4(7) . . ?
O8 C4 O6 126.0(7) . . ?
O8 C4 C3 120.3(7) . . ?
O6 C4 C3 113.6(7) . . ?
N1 C5 C6 122.9(7) . . ?
N1 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 120.3(7) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 117.4(7) . . ?
C8 C7 C15 120.8(7) . . ?
C6 C7 C15 121.8(7) . . ?
C7 C8 C9 120.1(7) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
N1 C9 C8 121.4(6) . . ?
N1 C9 C10 114.7(6) . . ?
C8 C9 C10 123.9(6) . . ?
N2 C10 C14 121.0(7) . . ?
N2 C10 C9 114.1(6) . . ?
C14 C10 C9 124.9(7) . . ?
N2 C11 C12 122.7(7) . . ?
N2 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 120.4(7) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 116.7(7) . . ?
C12 C13 C16 121.0(7) . . ?
C14 C13 C16 122.3(8) . . ?
C10 C14 C13 120.7(7) . . ?
C10 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 N1 C9 117.8(6) . . ?
C5 N1 Cr1 125.9(5) . . ?
C9 N1 Cr1 116.3(5) . . ?
C11 N2 C10 118.4(6) . . ?
C11 N2 Cr1 125.3(5) . . ?
C10 N2 Cr1 116.2(5) . . ?
C1 O1 Cr1 113.8(5) . . ?
C2 O2 Cr1 112.8(5) . . ?
C1 O3 Ag1 111.5(5) . 2 ?
C2 O4 Ag1 111.7(5) . 2 ?
C3 O5 Cr1 114.6(5) . . ?
C4 O6 Cr1 114.7(5) . . ?
C3 O7 Ag1 141.1(5) . 3_565 ?
C3 O7 Ag1 116.9(5) . . ?
Ag1 O7 Ag1 98.91(19) 3_565 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.704
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.144


