# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1035041'
_audit_update_record             
;
2014-11-19 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013

#Dr. L. Martin

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 Cr Na O12, 3(C10 H8 S8), C2 H6 O'
_chemical_formula_sum            'C38 H30 Cr Na O13 S24'
_chemical_formula_weight         1539.05

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'
Na Na 0.0362 0.0249 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.8372(2)
_cell_length_b                   9.5138(2)
_cell_length_c                   18.1928(4)
_cell_angle_alpha                81.9380(10)
_cell_angle_beta                 77.4830(10)
_cell_angle_gamma                68.0910(10)
_cell_volume                     1382.39(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6303
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Opaque dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_F_000             781
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.182
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7645
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Estimated minimum and maximum transmission: 0.6570 0.7456
The given Tmin and Tmax were generated using the SHELX SIZE command
;


_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_reflns_number            30757
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.956
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12284
_reflns_number_gt                11150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0057P)²+1.1395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
 The suggested pseudo symmetry does not truly exist due to the
 nature of the oxalate sheet with different M-O lengths required
 The solvent ethanol is disordered over 2 positions, with the
 smaller component left isotropic, and geometrical restraints
 (SAME and DFIX) employed.
;
_refine_ls_abs_structure_Flack   0.51(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12284
_refine_ls_number_parameters     712
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.3214(2) 0.8129(2) 0.00293(12) 0.0076(4) Uani 1 1 d . . . . .
Cr1 Cr 0.67501(12) 0.19461(11) -0.00184(6) 0.0191(2) Uani 1 1 d . . . . .
C1 C 0.8598(8) 0.4797(7) 0.8089(4) 0.0217(13) Uani 1 1 d . . . . .
H1A H 0.8591 0.4410 0.8623 0.026 Uiso 1 1 calc R U . . .
H1B H 0.9388 0.5345 0.7957 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6886(8) 0.5910(7) 0.8012(4) 0.0236(14) Uani 1 1 d . . . . .
H2A H 0.6495 0.6620 0.8420 0.028 Uiso 1 1 calc R U . . .
H2B H 0.6119 0.5345 0.8083 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7738(7) 0.5526(6) 0.6506(3) 0.0167(12) Uani 1 1 d . . . . .
C4 C 0.8753(7) 0.4079(6) 0.6656(3) 0.0171(12) Uani 1 1 d . . . . .
C5 C 0.8494(7) 0.4201(6) 0.5263(4) 0.0181(13) Uani 1 1 d . . . . .
C6 C 0.8618(7) 0.3768(6) 0.4557(3) 0.0148(12) Uani 1 1 d . . . . .
C7 C 0.9286(7) 0.2146(6) 0.3425(3) 0.0154(12) Uani 1 1 d . . . . .
C8 C 0.8232(7) 0.3506(6) 0.3228(4) 0.0179(12) Uani 1 1 d . . . . .
C9 C 0.8652(9) 0.2485(7) 0.1793(4) 0.0304(16) Uani 1 1 d . . . . .
H9A H 0.7968 0.1849 0.1830 0.036 Uiso 1 1 calc R U . . .
H9B H 0.8818 0.2889 0.1262 0.036 Uiso 1 1 calc R U . . .
C10 C 1.0301(8) 0.1486(7) 0.1972(3) 0.0259(14) Uani 1 1 d . . . . .
H10A H 1.1005 0.2105 0.1926 0.031 Uiso 1 1 calc R U . . .
H10B H 1.0838 0.0711 0.1594 0.031 Uiso 1 1 calc R U . . .
S1 S 0.9340(2) 0.32004(17) 0.75085(9) 0.0223(3) Uani 1 1 d . . . . .
S2 S 0.67942(18) 0.69987(15) 0.71122(9) 0.0196(3) Uani 1 1 d . . . . .
S3 S 0.72799(17) 0.59742(15) 0.55884(8) 0.0175(3) Uani 1 1 d . . . . .
S4 S 0.96029(18) 0.29181(15) 0.59065(9) 0.0196(3) Uani 1 1 d . . . . .
S5 S 0.98946(18) 0.19464(15) 0.43020(8) 0.0197(3) Uani 1 1 d . . . . .
S6 S 0.75549(17) 0.49218(15) 0.38690(8) 0.0174(3) Uani 1 1 d . . . . .
S7 S 0.7483(2) 0.40718(17) 0.23737(9) 0.0254(4) Uani 1 1 d . . . . .
S8 S 1.02080(19) 0.05299(15) 0.29065(9) 0.0221(3) Uani 1 1 d . . . . .
C11 C 0.4715(8) 0.8025(7) 0.2082(3) 0.0207(13) Uani 1 1 d . . . . .
H11A H 0.4632 0.7332 0.1747 0.025 Uiso 1 1 calc R U . . .
H11B H 0.3867 0.9038 0.2002 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6431(8) 0.8148(6) 0.1867(4) 0.0193(13) Uani 1 1 d . . . . .
H12A H 0.6716 0.8271 0.1310 0.023 Uiso 1 1 calc R U . . .
H12B H 0.7257 0.7192 0.2037 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5769(7) 0.9359(6) 0.3221(3) 0.0171(12) Uani 1 1 d . . . . .
C14 C 0.4860(7) 0.8486(6) 0.3518(3) 0.0163(12) Uani 1 1 d . . . . .
C15 C 0.5088(7) 0.9700(6) 0.4651(3) 0.0143(12) Uani 1 1 d . . . . .
C16 C 0.4931(7) 1.0165(6) 0.5355(4) 0.0167(12) Uani 1 1 d . . . . .
C17 C 0.4181(7) 1.0580(6) 0.6784(3) 0.0141(11) Uani 1 1 d . . . . .
C18 C 0.5132(6) 1.1438(6) 0.6480(3) 0.0137(11) Uani 1 1 d . . . . .
C19 C 0.5281(7) 1.1925(7) 0.7896(4) 0.0207(13) Uani 1 1 d . . . . .
H19A H 0.6128 1.0911 0.7974 0.025 Uiso 1 1 calc R U . . .
H19B H 0.5386 1.2615 0.8226 0.025 Uiso 1 1 calc R U . . .
C20 C 0.3581(8) 1.1806(6) 0.8135(4) 0.0201(13) Uani 1 1 d . . . . .
H20A H 0.2742 1.2780 0.7991 0.024 Uiso 1 1 calc R U . . .
H20B H 0.3351 1.1646 0.8692 0.024 Uiso 1 1 calc R U . . .
S11 S 0.42845(17) 0.73238(16) 0.30612(8) 0.0179(3) Uani 1 1 d . . . . .
S12 S 0.65621(19) 0.97240(16) 0.22729(8) 0.0200(3) Uani 1 1 d . . . . .
S13 S 0.62209(17) 1.03058(16) 0.38555(8) 0.0188(3) Uani 1 1 d . . . . .
S14 S 0.41663(17) 0.84761(16) 0.44935(8) 0.0184(3) Uani 1 1 d . . . . .
S15 S 0.37832(17) 0.95895(16) 0.61510(8) 0.0185(3) Uani 1 1 d . . . . .
S16 S 0.58715(17) 1.13864(16) 0.55068(8) 0.0183(3) Uani 1 1 d . . . . .
S17 S 0.57108(17) 1.26090(15) 0.69276(8) 0.0175(3) Uani 1 1 d . . . . .
S18 S 0.33517(19) 1.02849(16) 0.77241(8) 0.0193(3) Uani 1 1 d . . . . .
C21 C 0.1482(8) 0.5238(7) 0.1880(4) 0.0250(14) Uani 1 1 d . . . . .
H21A H 0.0716 0.4668 0.1970 0.030 Uiso 1 1 calc R U . . .
H21B H 0.1546 0.5654 0.1348 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3194(8) 0.4140(7) 0.1990(4) 0.0217(13) Uani 1 1 d . . . . .
H22A H 0.3932 0.4725 0.1952 0.026 Uiso 1 1 calc R U . . .
H22B H 0.3651 0.3441 0.1577 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2267(7) 0.4490(6) 0.3496(3) 0.0151(12) Uani 1 1 d . . . . .
C24 C 0.1220(7) 0.5916(6) 0.3341(3) 0.0162(12) Uani 1 1 d . . . . .
C25 C 0.1486(7) 0.5829(6) 0.4739(3) 0.0154(12) Uani 1 1 d . . . . .
C26 C 0.1369(7) 0.6264(6) 0.5437(4) 0.0180(12) Uani 1 1 d . . . . .
C27 C 0.0728(7) 0.7890(6) 0.6565(3) 0.0169(12) Uani 1 1 d . . . . .
C28 C 0.1818(7) 0.6512(6) 0.6774(3) 0.0146(12) Uani 1 1 d . . . . .
C29 C 0.1349(8) 0.7462(6) 0.8235(4) 0.0216(13) Uani 1 1 d . . . . .
H29A H 0.1135 0.6981 0.8747 0.026 Uiso 1 1 calc R U . . .
H29B H 0.1995 0.8103 0.8263 0.026 Uiso 1 1 calc R U . . .
C30 C -0.0304(8) 0.8490(7) 0.8029(4) 0.0250(14) Uani 1 1 d . . . . .
H30A H -0.0872 0.9256 0.8410 0.030 Uiso 1 1 calc R U . . .
H30B H -0.1004 0.7875 0.8051 0.030 Uiso 1 1 calc R U . . .
S21 S 0.06290(19) 0.67970(17) 0.24878(9) 0.0212(3) Uani 1 1 d . . . . .
S22 S 0.32226(19) 0.30257(16) 0.28824(9) 0.0211(3) Uani 1 1 d . . . . .
S23 S 0.27171(18) 0.40431(15) 0.44110(8) 0.0183(3) Uani 1 1 d . . . . .
S24 S 0.03464(17) 0.70988(15) 0.40957(8) 0.0186(3) Uani 1 1 d . . . . .
S25 S 0.00736(18) 0.80728(15) 0.57088(8) 0.0189(3) Uani 1 1 d . . . . .
S26 S 0.24486(17) 0.50856(15) 0.61280(8) 0.0172(3) Uani 1 1 d . . . . .
S27 S 0.26302(19) 0.59644(17) 0.76015(9) 0.0247(3) Uani 1 1 d . . . . .
S28 S -0.01347(18) 0.94631(15) 0.71032(9) 0.0204(3) Uani 1 1 d . . . . .
C31 C 0.5404(7) 0.4925(7) 0.0368(3) 0.0207(13) Uani 1 1 d . . . . .
C32 C 0.4822(7) 0.4903(6) -0.0390(3) 0.0176(12) Uani 1 1 d . . . . .
O31 O 0.4863(5) 0.6100(4) 0.0698(2) 0.0265(10) Uani 1 1 d . . . . .
O32 O 0.3824(5) 0.6056(5) -0.0631(2) 0.0241(9) Uani 1 1 d . . . . .
O33 O 0.5526(5) 0.3617(4) -0.0690(2) 0.0229(9) Uani 1 1 d . . . . .
O34 O 0.6415(5) 0.3652(5) 0.0586(2) 0.0242(9) Uani 1 1 d . . . . .
C41 C 0.4397(7) 1.0581(7) 0.0353(3) 0.0207(12) Uani 1 1 d . . . . .
C42 C 0.5682(7) 0.9765(6) -0.0346(3) 0.0188(12) Uani 1 1 d . . . . .
O41 O 0.3286(5) 1.0097(5) 0.0649(2) 0.0294(10) Uani 1 1 d . . . . .
O42 O 0.5541(5) 0.8666(5) -0.0573(2) 0.0271(9) Uani 1 1 d . . . . .
O43 O 0.6791(5) 1.0342(4) -0.0621(2) 0.0225(9) Uani 1 1 d . . . . .
O44 O 0.4655(5) 1.1694(4) 0.0546(2) 0.0250(9) Uani 1 1 d . . . . .
C51 C -0.0458(7) 0.9724(6) 0.0393(3) 0.0179(12) Uani 1 1 d . . . . .
C52 C 0.0139(7) 1.0544(6) -0.0373(3) 0.0170(11) Uani 1 1 d . . . . .
O51 O 0.0554(4) 0.8608(4) 0.0663(2) 0.0225(9) Uani 1 1 d . . . . .
O52 O 0.1583(5) 1.0013(4) -0.0698(2) 0.0243(9) Uani 1 1 d . . . . .
O53 O -0.1001(5) 1.1760(4) -0.0583(2) 0.0220(9) Uani 1 1 d . . . . .
O54 O -0.1978(5) 1.0346(5) 0.0668(2) 0.0226(9) Uani 1 1 d . . . . .
C61 C 0.9297(18) 0.5658(15) 0.0149(8) 0.026(3) Uani 0.799(16) 1 d D . P A 2
H61A H 0.8489 0.5456 0.0581 0.032 Uiso 0.799(16) 1 calc R U P A 2
H61B H 0.9635 0.6463 0.0276 0.032 Uiso 0.799(16) 1 calc R U P A 2
C62 C 1.0786(17) 0.4234(17) -0.0011(9) 0.026(3) Uani 0.799(16) 1 d D . P A 2
H62A H 1.0452 0.3475 -0.0177 0.039 Uiso 0.799(16) 1 calc R U P A 2
H62B H 1.1257 0.3834 0.0448 0.039 Uiso 0.799(16) 1 calc R U P A 2
H62C H 1.1619 0.4468 -0.0409 0.039 Uiso 0.799(16) 1 calc R U P A 2
O61 O 0.8562(7) 0.6132(6) -0.0521(3) 0.032(2) Uani 0.799(16) 1 d D . P A 2
H61 H 0.7784 0.6972 -0.0462 0.047 Uiso 0.799(16) 1 calc R U P A 2
C71 C 1.065(9) 0.442(8) -0.016(3) 0.04(2) Uiso 0.201(16) 1 d D . P A 1
H71A H 1.0312 0.3638 -0.0307 0.045 Uiso 0.201(16) 1 calc R U P A 1
H71B H 1.1497 0.4622 -0.0570 0.045 Uiso 0.201(16) 1 calc R U P A 1
C72 C 0.917(6) 0.587(6) 0.001(3) 0.014(12) Uiso 0.201(16) 1 d D . P A 1
H72A H 0.8719 0.5868 0.0548 0.021 Uiso 0.201(16) 1 calc R U P A 1
H72B H 0.8315 0.5920 -0.0274 0.021 Uiso 0.201(16) 1 calc R U P A 1
H72C H 0.9512 0.6748 -0.0151 0.021 Uiso 0.201(16) 1 calc R U P A 1
O71 O 1.130(3) 0.393(3) 0.0533(17) 0.046(9) Uiso 0.201(16) 1 d D . P A 1
H71 H 1.2277 0.3320 0.0440 0.069 Uiso 0.201(16) 1 calc DR U P A 1


_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
Na1 O32 2.283(4) . ?
Na1 O51 2.288(4) . ?
Na1 O52 2.296(5) . ?
Na1 O31 2.311(5) . ?
Na1 O42 2.311(5) . ?
Na1 O41 2.344(4) . ?
Cr1 O34 1.983(4) . ?
Cr1 O33 1.984(4) . ?
Cr1 O53 1.984(4) 1_645 ?
Cr1 O54 1.985(4) 1_645 ?
Cr1 O43 1.985(4) 1_545 ?
Cr1 O44 1.995(4) 1_545 ?
C1 C2 1.511(9) . ?
C1 S1 1.805(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 S2 1.811(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.361(8) . ?
C3 S2 1.743(6) . ?
C3 S3 1.759(6) . ?
C4 S4 1.733(6) . ?
C4 S1 1.742(6) . ?
C5 C6 1.374(8) . ?
C5 S3 1.733(6) . ?
C5 S4 1.739(6) . ?
C6 S6 1.734(6) . ?
C6 S5 1.741(5) . ?
C7 C8 1.336(8) . ?
C7 S8 1.748(5) . ?
C7 S5 1.756(6) . ?
C8 S6 1.753(6) . ?
C8 S7 1.756(6) . ?
C9 C10 1.489(9) . ?
C9 S7 1.809(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 S8 1.813(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.526(9) . ?
C11 S11 1.824(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 S12 1.812(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.346(8) . ?
C13 S13 1.750(6) . ?
C13 S12 1.754(6) . ?
C14 S11 1.741(6) . ?
C14 S14 1.747(6) . ?
C15 C16 1.376(5) . ?
C15 S13 1.732(6) . ?
C15 S14 1.733(6) . ?
C16 S15 1.727(6) . ?
C16 S16 1.739(6) . ?
C17 C18 1.365(7) . ?
C17 S18 1.737(6) . ?
C17 S15 1.751(6) . ?
C18 S17 1.739(5) . ?
C18 S16 1.750(6) . ?
C19 C20 1.513(9) . ?
C19 S17 1.801(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 S18 1.811(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(9) . ?
C21 S21 1.805(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 S22 1.809(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.358(8) . ?
C23 S22 1.746(5) . ?
C23 S23 1.753(6) . ?
C24 S21 1.745(6) . ?
C24 S24 1.753(6) . ?
C25 C26 1.361(8) . ?
C25 S24 1.746(6) . ?
C25 S23 1.747(5) . ?
C26 S25 1.743(6) . ?
C26 S26 1.753(6) . ?
C27 C28 1.367(8) . ?
C27 S28 1.736(6) . ?
C27 S25 1.741(6) . ?
C28 S27 1.738(6) . ?
C28 S26 1.770(6) . ?
C29 C30 1.516(9) . ?
C29 S27 1.826(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 S28 1.809(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O31 1.226(7) . ?
C31 O34 1.278(7) . ?
C31 C32 1.579(5) . ?
C32 O32 1.218(7) . ?
C32 O33 1.285(7) . ?
C41 O41 1.226(6) . ?
C41 O44 1.271(7) . ?
C41 C42 1.582(6) . ?
C42 O42 1.233(6) . ?
C42 O43 1.275(7) . ?
O43 Cr1 1.985(4) 1_565 ?
O44 Cr1 1.995(4) 1_565 ?
C51 O51 1.226(6) . ?
C51 O54 1.266(7) . ?
C51 C52 1.585(5) . ?
C52 O52 1.228(6) . ?
C52 O53 1.293(7) . ?
O53 Cr1 1.984(4) 1_465 ?
O54 Cr1 1.985(4) 1_465 ?
C61 O61 1.443(14) . ?
C61 C62 1.505(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O61 H61 0.8400 . ?
C71 O71 1.44(3) . ?
C71 C72 1.52(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O71 H71 0.8400 . ?

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
O32 Na1 O51 105.27(16) . . ?
O32 Na1 O52 101.16(17) . . ?
O51 Na1 O52 74.74(15) . . ?
O32 Na1 O31 74.36(15) . . ?
O51 Na1 O31 105.95(17) . . ?
O52 Na1 O31 175.51(17) . . ?
O32 Na1 O42 94.76(16) . . ?
O51 Na1 O42 157.32(16) . . ?
O52 Na1 O42 91.26(16) . . ?
O31 Na1 O42 89.42(16) . . ?
O32 Na1 O41 166.11(17) . . ?
O51 Na1 O41 88.02(15) . . ?
O52 Na1 O41 86.04(16) . . ?
O31 Na1 O41 98.39(17) . . ?
O42 Na1 O41 73.04(14) . . ?
O34 Cr1 O33 82.50(17) . . ?
O34 Cr1 O53 97.35(17) . 1_645 ?
O33 Cr1 O53 95.98(17) . 1_645 ?
O34 Cr1 O54 95.01(17) . 1_645 ?
O33 Cr1 O54 177.09(18) . 1_645 ?
O53 Cr1 O54 82.80(16) 1_645 1_645 ?
O34 Cr1 O43 173.06(19) . 1_545 ?
O33 Cr1 O43 93.28(16) . 1_545 ?
O53 Cr1 O43 88.54(16) 1_645 1_545 ?
O54 Cr1 O43 89.34(17) 1_645 1_545 ?
O34 Cr1 O44 91.69(17) . 1_545 ?
O33 Cr1 O44 91.67(17) . 1_545 ?
O53 Cr1 O44 168.83(16) 1_645 1_545 ?
O54 Cr1 O44 89.91(17) 1_645 1_545 ?
O43 Cr1 O44 82.90(16) 1_545 1_545 ?
C2 C1 S1 114.6(4) . . ?
C2 C1 H1A 108.6 . . ?
S1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
S1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 S2 113.9(5) . . ?
C1 C2 H2A 108.8 . . ?
S2 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
S2 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 S2 128.3(5) . . ?
C4 C3 S3 116.4(4) . . ?
S2 C3 S3 115.2(3) . . ?
C3 C4 S4 116.9(5) . . ?
C3 C4 S1 129.1(5) . . ?
S4 C4 S1 114.1(3) . . ?
C6 C5 S3 125.0(5) . . ?
C6 C5 S4 119.8(4) . . ?
S3 C5 S4 115.2(4) . . ?
C5 C6 S6 124.5(4) . . ?
C5 C6 S5 120.2(4) . . ?
S6 C6 S5 115.3(3) . . ?
C8 C7 S8 128.3(5) . . ?
C8 C7 S5 116.8(4) . . ?
S8 C7 S5 114.8(3) . . ?
C7 C8 S6 117.4(5) . . ?
C7 C8 S7 127.2(4) . . ?
S6 C8 S7 115.3(3) . . ?
C10 C9 S7 117.0(5) . . ?
C10 C9 H9A 108.1 . . ?
S7 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
S7 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 S8 113.9(5) . . ?
C9 C10 H10A 108.8 . . ?
S8 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
S8 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C4 S1 C1 101.6(3) . . ?
C3 S2 C2 99.8(3) . . ?
C5 S3 C3 95.3(3) . . ?
C4 S4 C5 95.8(3) . . ?
C6 S5 C7 95.1(3) . . ?
C6 S6 C8 95.1(3) . . ?
C8 S7 C9 104.2(3) . . ?
C7 S8 C10 97.8(3) . . ?
C12 C11 S11 112.5(5) . . ?
C12 C11 H11A 109.1 . . ?
S11 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
S11 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 S12 112.9(4) . . ?
C11 C12 H12A 109.0 . . ?
S12 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
S12 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 S13 116.7(4) . . ?
C14 C13 S12 129.3(4) . . ?
S13 C13 S12 114.0(3) . . ?
C13 C14 S11 128.7(5) . . ?
C13 C14 S14 116.9(4) . . ?
S11 C14 S14 114.4(3) . . ?
C16 C15 S13 122.1(3) . . ?
C16 C15 S14 122.7(3) . . ?
S13 C15 S14 115.2(3) . . ?
C15 C16 S15 122.6(3) . . ?
C15 C16 S16 122.3(3) . . ?
S15 C16 S16 115.1(4) . . ?
C18 C17 S18 128.8(4) . . ?
C18 C17 S15 116.3(4) . . ?
S18 C17 S15 114.9(3) . . ?
C17 C18 S17 128.8(5) . . ?
C17 C18 S16 116.7(4) . . ?
S17 C18 S16 114.5(3) . . ?
C20 C19 S17 114.2(4) . . ?
C20 C19 H19A 108.7 . . ?
S17 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
S17 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 S18 113.9(4) . . ?
C19 C20 H20A 108.8 . . ?
S18 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
S18 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C14 S11 C11 100.7(3) . . ?
C13 S12 C12 99.5(3) . . ?
C15 S13 C13 95.6(3) . . ?
C15 S14 C14 95.6(3) . . ?
C16 S15 C17 96.2(3) . . ?
C16 S16 C18 95.7(3) . . ?
C18 S17 C19 100.3(3) . . ?
C17 S18 C20 100.6(3) . . ?
C22 C21 S21 114.2(4) . . ?
C22 C21 H21A 108.7 . . ?
S21 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
S21 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 S22 114.2(5) . . ?
C21 C22 H22A 108.7 . . ?
S22 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
S22 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 S22 127.2(5) . . ?
C24 C23 S23 117.3(4) . . ?
S22 C23 S23 115.6(3) . . ?
C23 C24 S21 129.8(5) . . ?
C23 C24 S24 116.5(4) . . ?
S21 C24 S24 113.6(3) . . ?
C26 C25 S24 120.0(4) . . ?
C26 C25 S23 125.0(5) . . ?
S24 C25 S23 115.0(3) . . ?
C25 C26 S25 121.1(5) . . ?
C25 C26 S26 123.9(4) . . ?
S25 C26 S26 115.0(3) . . ?
C28 C27 S28 125.3(5) . . ?
C28 C27 S25 117.8(4) . . ?
S28 C27 S25 116.8(3) . . ?
C27 C28 S27 128.4(4) . . ?
C27 C28 S26 115.8(4) . . ?
S27 C28 S26 115.7(3) . . ?
C30 C29 S27 116.5(4) . . ?
C30 C29 H29A 108.2 . . ?
S27 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
S27 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 S28 113.9(4) . . ?
C29 C30 H30A 108.8 . . ?
S28 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
S28 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C24 S21 C21 102.3(3) . . ?
C23 S22 C22 99.5(3) . . ?
C25 S23 C23 95.3(3) . . ?
C25 S24 C24 95.6(3) . . ?
C27 S25 C26 95.6(3) . . ?
C26 S26 C28 95.3(3) . . ?
C28 S27 C29 104.8(3) . . ?
C27 S28 C30 98.7(3) . . ?
O31 C31 O34 125.9(6) . . ?
O31 C31 C32 119.7(5) . . ?
O34 C31 C32 114.4(4) . . ?
O32 C32 O33 127.7(6) . . ?
O32 C32 C31 119.0(5) . . ?
O33 C32 C31 113.3(4) . . ?
C31 O31 Na1 112.4(4) . . ?
C32 O32 Na1 114.0(4) . . ?
C32 O33 Cr1 114.0(4) . . ?
C31 O34 Cr1 113.9(4) . . ?
O41 C41 O44 127.1(5) . . ?
O41 C41 C42 118.5(5) . . ?
O44 C41 C42 114.4(4) . . ?
O42 C42 O43 126.3(5) . . ?
O42 C42 C41 119.3(5) . . ?
O43 C42 C41 114.5(4) . . ?
C41 O41 Na1 114.2(4) . . ?
C42 O42 Na1 114.6(4) . . ?
C42 O43 Cr1 113.8(3) . 1_565 ?
C41 O44 Cr1 113.6(3) . 1_565 ?
O51 C51 O54 127.0(5) . . ?
O51 C51 C52 119.0(5) . . ?
O54 C51 C52 114.0(4) . . ?
O52 C52 O53 126.7(5) . . ?
O52 C52 C51 119.4(5) . . ?
O53 C52 C51 113.9(4) . . ?
C51 O51 Na1 113.2(4) . . ?
C52 O52 Na1 112.4(4) . . ?
C52 O53 Cr1 112.6(3) . 1_465 ?
C51 O54 Cr1 113.9(4) . 1_465 ?
O61 C61 C62 107.5(9) . . ?
O61 C61 H61A 110.2 . . ?
C62 C61 H61A 110.2 . . ?
O61 C61 H61B 110.2 . . ?
C62 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 O61 H61 109.5 . . ?
O71 C71 C72 106(3) . . ?
O71 C71 H71A 110.6 . . ?
C72 C71 H71A 110.6 . . ?
O71 C71 H71B 110.6 . . ?
C72 C71 H71B 110.6 . . ?
H71A C71 H71B 108.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 O71 H71 109.5 . . ?

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
O61 H61 O42 0.84 2.06 2.862(6) 158.2 .
O71 H71 O44 0.84 2.12 2.94(2) 163.6 1_645

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1035042'
_audit_update_record             
;
2014-11-19 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013

#Dr. Lee Martin
#Refcode: Lee917

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C10 H8 S8, C2 O4, 0.33(Cr Na), 0.33(C3 H7 N O)'
_chemical_formula_sum            'C13 H10.33 Cr0.33 N0.33 Na0.33 O4.33 S8'
_chemical_formula_weight         522.04

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'
Na Na 0.0362 0.0249 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.3536(5)
_cell_length_b                   10.1811(9)
_cell_length_c                   17.2836(15)
_cell_angle_alpha                95.641(4)
_cell_angle_beta                 97.596(5)
_cell_angle_gamma                90.246(6)
_cell_volume                     929.12(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    28886
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Sheet
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             530
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.175
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5969
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'TWINABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
TWINABS was used to perform the Absorption correction
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_reflns_number            4182
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.274
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.495
_diffrn_reflns_point_group_measured_fraction_full 0.496
_reflns_number_total             4182
_reflns_number_gt                2438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DIRAX (Duisenberg, Hooft, Schreurs, Kroon, 2000)'
_computing_data_reduction        
'EvalCCD (Duisenberg, Kroon-Batenburg, Schreurs, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.4(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4182
_refine_ls_number_parameters     585
_refine_ls_number_restraints     1443
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.1145
_refine_ls_wR_factor_ref         0.2806
_refine_ls_wR_factor_gt          0.2357
_refine_ls_goodness_of_fit_ref   1.587
_refine_ls_restrained_S_all      1.384
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.914(2) 0.8666(10) 0.7974(7) 0.0294(18) Uani 0.3333 1 d . U P . .
Na2 Na 0.416(2) 0.3627(10) 0.7933(7) 0.0283(17) Uani 0.3333 1 d . U P . .
Cr1 Cr 0.914(2) 0.8666(10) 0.7974(7) 0.0294(18) Uani 0.3333 1 d . U P . .
Cr2 Cr 0.416(2) 0.3627(10) 0.7933(7) 0.0283(17) Uani 0.3333 1 d . U P . .
C1 C -1.024(8) 0.660(3) 0.0068(19) 0.043(3) Uani 0.54(3) 1 d D U P A 1
H1A H -1.1488 0.7013 -0.0304 0.052 Uiso 0.54(3) 1 calc R U P A 1
H1B H -0.8528 0.6776 -0.0057 0.052 Uiso 0.54(3) 1 calc R U P A 1
C2 C -1.075(7) 0.513(3) 0.004(3) 0.044(3) Uani 0.54(3) 1 d D U P A 1
H2A H -1.1293 0.4769 -0.0513 0.053 Uiso 0.54(3) 1 calc R U P A 1
H2B H -1.2132 0.4972 0.0347 0.053 Uiso 0.54(3) 1 calc R U P A 1
C3 C -0.700(6) 0.533(3) 0.133(2) 0.047(3) Uani 1 1 d . U . . .
C4 C -0.768(5) 0.637(3) 0.1549(19) 0.047(3) Uani 1 1 d . U . . .
C5 C -0.411(5) 0.595(3) 0.2564(16) 0.045(3) Uani 1 1 d . U . . .
C6 C -0.229(5) 0.608(3) 0.3236(16) 0.048(3) Uani 1 1 d . U . . .
C7 C 0.012(6) 0.701(3) 0.4615(19) 0.048(3) Uani 1 1 d . U . . .
C8 C 0.145(5) 0.576(3) 0.4326(17) 0.044(3) Uani 1 1 d . U . . .
C9 C 0.486(5) 0.605(3) 0.5612(14) 0.048(4) Uani 1 1 d D U . . .
H9A H 0.5745 0.5497 0.6001 0.058 Uiso 1 1 calc R U . . .
H9B H 0.6164 0.6624 0.5458 0.058 Uiso 1 1 calc R U . . .
C10 C 0.318(5) 0.694(3) 0.6051(14) 0.050(4) Uani 1 1 d D U . . .
H10A H 0.4266 0.7520 0.6454 0.060 Uiso 1 1 calc R U . . .
H10B H 0.2144 0.6387 0.6329 0.060 Uiso 1 1 calc R U . . .
S1 S -1.0545(17) 0.7236(8) 0.1120(6) 0.046(2) Uani 1 1 d D U . . .
S2 S -0.7765(17) 0.4259(9) 0.0450(6) 0.049(2) Uani 1 1 d D U . . .
S3 S -0.4314(16) 0.4710(9) 0.1905(5) 0.0485(19) Uani 1 1 d . U . . .
S4 S -0.6519(17) 0.7233(10) 0.2461(6) 0.051(2) Uani 1 1 d . U . . .
S5 S -0.2299(17) 0.7513(10) 0.3981(5) 0.052(2) Uani 1 1 d . U . . .
S6 S -0.0117(17) 0.5015(10) 0.3448(5) 0.050(2) Uani 1 1 d . U . . .
S7 S 0.3843(17) 0.4982(9) 0.4794(5) 0.045(2) Uani 1 1 d . U . . .
S8 S 0.1150(18) 0.7944(10) 0.5488(6) 0.053(2) Uani 1 1 d . U . . .
C101 C -1.180(9) 0.595(5) 0.028(3) 0.044(3) Uani 0.46(3) 1 d D U P A 2
H10C H -1.2494 0.5166 0.0481 0.052 Uiso 0.46(3) 1 calc R U P A 2
H10D H -1.3122 0.6322 -0.0087 0.052 Uiso 0.46(3) 1 calc R U P A 2
C102 C -0.947(8) 0.562(4) -0.010(3) 0.044(3) Uani 0.46(3) 1 d D U P A 2
H10E H -0.8365 0.6411 -0.0062 0.052 Uiso 0.46(3) 1 calc R U P A 2
H10F H -0.9947 0.5305 -0.0660 0.052 Uiso 0.46(3) 1 calc R U P A 2
C11 C -0.528(13) -0.043(4) 0.006(2) 0.054(3) Uani 0.46(4) 1 d D U P B 1
H11A H -0.3677 -0.0777 -0.0097 0.065 Uiso 0.46(4) 1 calc R U P B 1
H11B H -0.6709 -0.0880 -0.0292 0.065 Uiso 0.46(4) 1 calc R U P B 1
C12 C -0.540(9) 0.105(4) 0.005(4) 0.054(3) Uani 0.46(4) 1 d D U P B 1
H12A H -0.6767 0.1361 0.0349 0.064 Uiso 0.46(4) 1 calc R U P B 1
H12B H -0.5899 0.1231 -0.0501 0.064 Uiso 0.46(4) 1 calc R U P B 1
C13 C -0.188(6) 0.147(3) 0.1291(19) 0.043(3) Uani 1 1 d . U . . .
C14 C -0.284(7) 0.037(3) 0.1576(18) 0.045(3) Uani 1 1 d . U . . .
C15 C 0.077(6) 0.107(3) 0.2603(19) 0.041(3) Uani 1 1 d . U . . .
C16 C 0.258(6) 0.121(3) 0.3261(18) 0.038(2) Uani 1 1 d . U . . .
C17 C 0.529(6) 0.093(3) 0.4601(18) 0.040(3) Uani 1 1 d . U . . .
C18 C 0.635(6) 0.191(3) 0.4374(19) 0.042(3) Uani 1 1 d . U . . .
C19 C 0.890(14) 0.236(5) 0.579(3) 0.052(3) Uani 0.43(4) 1 d D U P C 1
H19A H 1.0232 0.2890 0.6133 0.063 Uiso 0.43(4) 1 calc R U P C 1
H19B H 0.7278 0.2624 0.5971 0.063 Uiso 0.43(4) 1 calc R U P C 1
C20 C 0.929(9) 0.094(5) 0.596(4) 0.051(3) Uani 0.43(4) 1 d D U P C 1
H20A H 0.9568 0.0862 0.6533 0.061 Uiso 0.43(4) 1 calc R U P C 1
H20B H 1.0739 0.0554 0.5721 0.061 Uiso 0.43(4) 1 calc R U P C 1
S11 S -0.5509(19) -0.0624(9) 0.1100(6) 0.057(2) Uani 1 1 d D U . . .
S12 S -0.2638(18) 0.2033(9) 0.0424(5) 0.054(2) Uani 1 1 d D U . . .
S13 S 0.0741(17) 0.2107(9) 0.1893(5) 0.046(2) Uani 1 1 d . U . . .
S14 S -0.1500(17) -0.0125(9) 0.2458(5) 0.047(2) Uani 1 1 d . U . . .
S15 S 0.2726(16) 0.0051(8) 0.3977(5) 0.0375(18) Uani 1 1 d . U . . .
S16 S 0.4923(17) 0.2415(8) 0.3441(5) 0.044(2) Uani 1 1 d . U . . .
S17 S 0.8833(18) 0.2888(9) 0.4813(6) 0.055(2) Uani 1 1 d D U . . .
S18 S 0.6172(17) 0.0116(8) 0.5480(5) 0.049(2) Uani 1 1 d D U . . .
C111 C -0.659(8) 0.037(5) 0.029(3) 0.054(3) Uani 0.54(4) 1 d D U P B 2
H11C H -0.7916 -0.0122 -0.0084 0.064 Uiso 0.54(4) 1 calc R U P B 2
H11D H -0.7291 0.1208 0.0493 0.064 Uiso 0.54(4) 1 calc R U P B 2
C112 C -0.432(9) 0.063(4) -0.012(3) 0.054(3) Uani 0.54(4) 1 d D U P B 2
H11E H -0.4870 0.0810 -0.0664 0.065 Uiso 0.54(4) 1 calc R U P B 2
H11F H -0.3223 -0.0152 -0.0123 0.065 Uiso 0.54(4) 1 calc R U P B 2
C119 C 1.014(8) 0.210(5) 0.567(3) 0.052(3) Uani 0.57(4) 1 d D U P C 2
H11G H 1.1281 0.1399 0.5500 0.062 Uiso 0.57(4) 1 calc R U P C 2
H11H H 1.1159 0.2763 0.6035 0.062 Uiso 0.57(4) 1 calc R U P C 2
C120 C 0.820(8) 0.151(4) 0.609(2) 0.051(3) Uani 0.57(4) 1 d D U P C 2
H12C H 0.7079 0.2213 0.6267 0.061 Uiso 0.57(4) 1 calc R U P C 2
H12D H 0.9081 0.1154 0.6567 0.061 Uiso 0.57(4) 1 calc R U P C 2
O21 O 0.869(8) 0.698(3) 0.732(2) 0.028(3) Uiso 0.3333 1 d D U P D 1
O22 O 0.630(9) 0.778(3) 0.856(2) 0.033(4) Uiso 0.3333 1 d D U P D 1
O23 O 0.504(8) 0.564(3) 0.862(2) 0.026(5) Uiso 0.3333 1 d D U P D 1
O24 O 0.693(7) 0.490(3) 0.7276(19) 0.027(5) Uiso 0.3333 1 d D U P D 1
C21 C 0.735(10) 0.608(3) 0.757(2) 0.026(5) Uiso 0.3333 1 d D U P D 1
C22 C 0.617(10) 0.653(3) 0.833(2) 0.027(4) Uiso 0.3333 1 d D U P D 1
O31 O 0.418(8) 0.529(3) 0.865(2) 0.028(3) Uiso 0.3333 1 d D U P D 2
O32 O 0.149(8) 0.440(3) 0.728(2) 0.027(3) Uiso 0.3333 1 d D U P D 2
O33 O -0.056(6) 0.639(3) 0.7248(19) 0.022(7) Uiso 0.3333 1 d D U P D 2
O34 O 0.271(7) 0.736(3) 0.854(2) 0.032(5) Uiso 0.3333 1 d D U P D 2
C31 C 0.274(9) 0.615(3) 0.831(2) 0.027(4) Uiso 0.3333 1 d D U P D 2
C32 C 0.122(8) 0.566(3) 0.750(2) 0.024(5) Uiso 0.3333 1 d D U P D 2
O41 O 0.655(6) 0.926(4) 0.730(2) 0.030(3) Uiso 0.3333 1 d D U P D 3
O42 O 0.699(6) 0.789(5) 0.856(2) 0.029(3) Uiso 0.3333 1 d D U P D 3
O43 O 0.275(6) 0.813(4) 0.865(2) 0.033(5) Uiso 0.3333 1 d D U P D 3
O44 O 0.230(6) 0.946(5) 0.733(2) 0.030(7) Uiso 0.3333 1 d D U P D 3
C41 C 0.446(6) 0.905(6) 0.759(3) 0.031(5) Uiso 0.3333 1 d D U P D 3
C42 C 0.474(6) 0.831(6) 0.834(3) 0.030(4) Uiso 0.3333 1 d D U P D 3
O51 O 0.142(10) 0.253(4) 0.859(3) 0.036(8) Uiso 0.3333 1 d D U P D 4
O52 O 0.327(8) 0.157(4) 0.728(2) 0.031(6) Uiso 0.3333 1 d D U P D 4
O53 O 0.158(9) -0.047(4) 0.735(3) 0.033(9) Uiso 0.3333 1 d D U P D 4
O54 O -0.050(9) 0.053(4) 0.863(3) 0.040(9) Uiso 0.3333 1 d D U P D 4
C51 C 0.105(11) 0.127(4) 0.837(3) 0.033(7) Uiso 0.3333 1 d D U P D 4
C52 C 0.219(11) 0.070(4) 0.763(3) 0.029(6) Uiso 0.3333 1 d D U P D 4
O61 O 0.592(9) 0.946(3) 0.728(3) 0.032(5) Uiso 0.3333 1 d D U P D 5
O62 O 0.912(9) 1.029(4) 0.858(3) 0.031(3) Uiso 0.3333 1 d D U P D 5
O63 O 0.757(8) 1.239(3) 0.856(2) 0.027(7) Uiso 0.3333 1 d D U P D 5
O64 O 0.431(8) 1.152(4) 0.725(2) 0.037(8) Uiso 0.3333 1 d D U P D 5
C61 C 0.591(10) 1.072(3) 0.752(3) 0.033(5) Uiso 0.3333 1 d D U P D 5
C62 C 0.765(10) 1.119(3) 0.829(3) 0.032(5) Uiso 0.3333 1 d D U P D 5
O71 O 0.689(6) 0.432(5) 0.728(2) 0.027(4) Uiso 0.3333 1 d D U P D 6
O72 O 0.744(6) 0.285(4) 0.850(2) 0.021(7) Uiso 0.3333 1 d D U P D 6
O73 O 1.175(6) 0.303(4) 0.8565(19) 0.015(7) Uiso 0.3333 1 d D U P D 6
O74 O 1.118(7) 0.438(4) 0.727(2) 0.021(7) Uiso 0.3333 1 d D U P D 6
C71 C 0.920(6) 0.400(5) 0.752(3) 0.021(5) Uiso 0.3333 1 d D U P D 6
C72 C 0.952(6) 0.318(5) 0.824(3) 0.019(6) Uiso 0.3333 1 d D U P D 6
C201 C 0.411(6) 0.309(3) 0.7053(17) 0.028(3) Uiso 0.3333 1 d D U P E 7
H201 H 0.4130 0.2163 0.6916 0.033 Uiso 0.3333 1 calc R U P E 7
C202 C 0.428(11) 0.511(3) 0.802(3) 0.032(5) Uiso 0.3333 1 d D U P E 7
H20C H 0.4544 0.5336 0.8590 0.048 Uiso 0.3333 1 calc R U P E 7
H20D H 0.2638 0.5421 0.7802 0.048 Uiso 0.3333 1 calc R U P E 7
H20E H 0.5614 0.5520 0.7785 0.048 Uiso 0.3333 1 calc R U P E 7
C203 C 0.465(10) 0.274(4) 0.848(2) 0.031(6) Uiso 0.3333 1 d D U P E 7
H20F H 0.4877 0.3261 0.8993 0.047 Uiso 0.3333 1 calc R U P E 7
H20G H 0.6121 0.2185 0.8429 0.047 Uiso 0.3333 1 calc R U P E 7
H20H H 0.3134 0.2178 0.8435 0.047 Uiso 0.3333 1 calc R U P E 7
N201 N 0.436(7) 0.364(4) 0.7847(17) 0.028(3) Uiso 0.3333 1 d D U P E 7
O201 O 0.386(6) 0.385(3) 0.6567(16) 0.017(6) Uiso 0.3333 1 d D U P E 7
C301 C 0.953(7) 0.986(3) 0.819(2) 0.031(3) Uiso 0.3333 1 d D U P F 7
H301 H 0.9425 1.0205 0.8711 0.037 Uiso 0.3333 1 calc R U P F 7
C302 C 0.971(11) 0.787(4) 0.719(2) 0.034(6) Uiso 0.3333 1 d D U P F 7
H30A H 0.9658 0.6911 0.7175 0.051 Uiso 0.3333 1 calc R U P F 7
H30B H 1.1279 0.8152 0.7008 0.051 Uiso 0.3333 1 calc R U P F 7
H30C H 0.8267 0.8165 0.6839 0.051 Uiso 0.3333 1 calc R U P F 7
C303 C 0.952(10) 0.765(4) 0.867(2) 0.029(5) Uiso 0.3333 1 d D U P F 7
H30D H 0.9492 0.6714 0.8469 0.044 Uiso 0.3333 1 calc R U P F 7
H30E H 0.7994 0.7851 0.8910 0.044 Uiso 0.3333 1 calc R U P F 7
H30F H 1.1009 0.7844 0.9057 0.044 Uiso 0.3333 1 calc R U P F 7
N301 N 0.962(6) 0.848(3) 0.800(2) 0.029(3) Uiso 0.3333 1 d D U P F 7
O301 O 0.958(8) 1.058(3) 0.770(2) 0.057(8) Uiso 0.3333 1 d D U P F 7


_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
Na1 O41 1.83(4) . ?
Na1 O42 1.86(4) . ?
Na1 O62 1.87(4) . ?
Na1 O21 1.96(4) . ?
Na1 O53 2.05(4) 1_665 ?
Na1 O54 2.11(5) 1_665 ?
Na1 O22 2.18(4) . ?
Na1 O61 2.17(4) . ?
Na1 O43 2.22(4) 1_655 ?
Na1 O44 2.32(4) 1_655 ?
Na1 O34 2.48(4) 1_655 ?
Na1 O33 2.54(4) 1_655 ?
Na2 O32 1.93(4) . ?
Na2 O73 1.93(4) 1_455 ?
Na2 O31 1.99(4) . ?
Na2 O74 2.04(4) 1_455 ?
Na2 O72 2.09(4) . ?
Na2 O71 2.12(4) . ?
Na2 O23 2.29(4) . ?
Na2 O52 2.30(4) . ?
Na2 O51 2.31(4) . ?
Na2 O64 2.35(4) 1_545 ?
Na2 O63 2.42(4) 1_545 ?
Na2 O24 2.43(4) . ?
C1 C2 1.51(2) . ?
C1 S1 1.90(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 S2 1.92(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.16(4) . ?
C3 S2 1.78(4) . ?
C3 S3 1.80(3) . ?
C4 S4 1.77(3) . ?
C4 S1 1.88(3) . ?
C5 C6 1.41(2) . ?
C5 S3 1.61(3) . ?
C5 S4 1.84(3) . ?
C6 S6 1.62(3) . ?
C6 S5 1.85(3) . ?
C7 C8 1.53(4) . ?
C7 S5 1.70(3) . ?
C7 S8 1.73(4) . ?
C8 S7 1.67(3) . ?
C8 S6 1.74(3) . ?
C9 C10 1.504(18) . ?
C9 S7 1.72(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 S8 1.76(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S1 C101 1.90(4) . ?
S2 C102 1.92(3) . ?
C101 C102 1.51(2) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C11 C12 1.51(2) . ?
C11 S11 1.85(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 S12 1.79(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.39(4) . ?
C13 S12 1.66(3) . ?
C13 S13 1.72(3) . ?
C14 S14 1.72(3) . ?
C14 S11 1.81(3) . ?
C15 C16 1.390(19) . ?
C15 S13 1.69(3) . ?
C15 S14 1.69(3) . ?
C16 S16 1.73(3) . ?
C16 S15 1.79(3) . ?
C17 C18 1.27(4) . ?
C17 S15 1.80(3) . ?
C17 S18 1.81(3) . ?
C18 S17 1.71(3) . ?
C18 S16 1.81(3) . ?
C19 C20 1.51(2) . ?
C19 S17 1.82(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 S18 1.92(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
S11 C111 1.84(4) . ?
S12 C112 1.80(3) . ?
S17 C119 1.81(3) . ?
S18 C120 1.92(3) . ?
C111 C112 1.51(2) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C119 C120 1.51(2) . ?
C119 H11G 0.9900 . ?
C119 H11H 0.9900 . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
O21 C21 1.30(3) . ?
O22 C22 1.30(3) . ?
O23 C22 1.27(2) . ?
O24 C21 1.27(2) . ?
C21 C22 1.55(3) . ?
O31 C31 1.30(2) . ?
O32 C32 1.31(3) . ?
O33 C32 1.27(2) . ?
O33 Na1 2.54(4) 1_455 ?
O34 C31 1.26(2) . ?
O34 Na1 2.48(3) 1_455 ?
C31 C32 1.55(3) . ?
O41 C41 1.31(3) . ?
O42 C42 1.30(3) . ?
O43 C42 1.27(2) . ?
O43 Na1 2.22(4) 1_455 ?
O43 Cr1 2.22(4) 1_455 ?
O44 C41 1.27(2) . ?
O44 Cr1 2.32(4) 1_455 ?
O44 Na1 2.32(4) 1_455 ?
C41 C42 1.56(3) . ?
O51 C51 1.30(3) . ?
O52 C52 1.31(3) . ?
O53 C52 1.26(2) . ?
O53 Cr1 2.05(4) 1_445 ?
O53 Na1 2.05(4) 1_445 ?
O54 C51 1.27(2) . ?
O54 Cr1 2.11(4) 1_445 ?
O54 Na1 2.11(4) 1_445 ?
C51 C52 1.55(3) . ?
C51 Na1 2.82(4) 1_445 ?
C52 Na1 2.78(4) 1_445 ?
O61 C61 1.30(3) . ?
O62 C62 1.31(3) . ?
O63 C62 1.27(2) . ?
O63 Na2 2.42(4) 1_565 ?
O64 C61 1.26(2) . ?
O64 Cr2 2.35(4) 1_565 ?
O64 Na2 2.35(4) 1_565 ?
C61 C62 1.55(3) . ?
O71 C71 1.30(3) . ?
O72 C72 1.31(3) . ?
O73 C72 1.27(2) . ?
O73 Cr2 1.93(4) 1_655 ?
O73 Na2 1.93(4) 1_655 ?
O74 C71 1.27(2) . ?
O74 Cr2 2.04(4) 1_655 ?
O74 Na2 2.04(4) 1_655 ?
C71 C72 1.56(3) . ?
C71 Na2 2.70(3) 1_655 ?
C72 Na2 2.65(3) 1_655 ?
C201 O201 1.193(16) . ?
C201 N201 1.420(15) . ?
C201 H201 0.9500 . ?
C202 N201 1.491(16) . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 N201 1.491(15) . ?
C203 H20F 0.9800 . ?
C203 H20G 0.9800 . ?
C203 H20H 0.9800 . ?
C301 O301 1.172(16) . ?
C301 N301 1.413(15) . ?
C301 H301 0.9500 . ?
C302 N301 1.487(16) . ?
C302 H30A 0.9800 . ?
C302 H30B 0.9800 . ?
C302 H30C 0.9800 . ?
C303 N301 1.498(16) . ?
C303 H30D 0.9800 . ?
C303 H30E 0.9800 . ?
C303 H30F 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
O41 Na1 O42 93.4(14) . . ?
O53 Na1 O54 81.8(14) 1_665 1_665 ?
O21 Na1 O22 81.5(13) . . ?
O62 Na1 O61 83.4(14) . . ?
O41 Na1 O43 168.9(17) . 1_655 ?
O42 Na1 O43 97.7(13) . 1_655 ?
O41 Na1 O44 94.7(13) . 1_655 ?
O42 Na1 O44 171.6(15) . 1_655 ?
O43 Na1 O44 74.2(11) 1_655 1_655 ?
O34 Na1 O33 66.4(8) 1_655 1_655 ?
O32 Na2 O31 86.1(13) . . ?
O73 Na2 O74 86.6(13) 1_455 1_455 ?
O73 Na2 O72 99.5(12) 1_455 . ?
O74 Na2 O72 173.3(17) 1_455 . ?
O73 Na2 O71 177.8(18) 1_455 . ?
O74 Na2 O71 94.7(13) 1_455 . ?
O72 Na2 O71 79.3(13) . . ?
O52 Na2 O51 71.3(12) . . ?
O64 Na2 O63 70.0(10) 1_545 1_545 ?
O23 Na2 O24 69.8(10) . . ?
C2 C1 S1 104(3) . . ?
C2 C1 H1A 111.0 . . ?
S1 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
S1 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C1 C2 S2 110(2) . . ?
C1 C2 H2A 109.7 . . ?
S2 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
S2 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 S2 134(2) . . ?
C4 C3 S3 116(3) . . ?
S2 C3 S3 109.0(18) . . ?
C3 C4 S4 124(2) . . ?
C3 C4 S1 127(3) . . ?
S4 C4 S1 108.2(18) . . ?
C6 C5 S3 123.9(18) . . ?
C6 C5 S4 118.1(17) . . ?
S3 C5 S4 117.9(17) . . ?
C5 C6 S6 125.1(19) . . ?
C5 C6 S5 120.5(17) . . ?
S6 C6 S5 114.3(16) . . ?
C8 C7 S5 116(2) . . ?
C8 C7 S8 123.0(19) . . ?
S5 C7 S8 121.1(19) . . ?
C7 C8 S7 129(2) . . ?
C7 C8 S6 111.7(18) . . ?
S7 C8 S6 119(2) . . ?
C10 C9 S7 124.8(19) . . ?
C10 C9 H9A 106.1 . . ?
S7 C9 H9A 106.1 . . ?
C10 C9 H9B 106.1 . . ?
S7 C9 H9B 106.1 . . ?
H9A C9 H9B 106.3 . . ?
C9 C10 S8 116.6(19) . . ?
C9 C10 H10A 108.2 . . ?
S8 C10 H10A 108.2 . . ?
C9 C10 H10B 108.2 . . ?
S8 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C4 S1 C1 94.5(16) . . ?
C4 S1 C101 100(2) . . ?
C3 S2 C2 97.6(16) . . ?
C3 S2 C102 93(2) . . ?
C5 S3 C3 93.9(16) . . ?
C4 S4 C5 87.0(14) . . ?
C7 S5 C6 96.1(15) . . ?
C6 S6 C8 101.7(16) . . ?
C8 S7 C9 104.2(15) . . ?
C7 S8 C10 106.5(14) . . ?
C102 C101 S1 102(3) . . ?
C102 C101 H10C 111.3 . . ?
S1 C101 H10C 111.3 . . ?
C102 C101 H10D 111.3 . . ?
S1 C101 H10D 111.3 . . ?
H10C C101 H10D 109.2 . . ?
C101 C102 S2 107(3) . . ?
C101 C102 H10E 110.3 . . ?
S2 C102 H10E 110.3 . . ?
C101 C102 H10F 110.3 . . ?
S2 C102 H10F 110.3 . . ?
H10E C102 H10F 108.5 . . ?
C12 C11 S11 102(3) . . ?
C12 C11 H11A 111.4 . . ?
S11 C11 H11A 111.4 . . ?
C12 C11 H11B 111.4 . . ?
S11 C11 H11B 111.4 . . ?
H11A C11 H11B 109.3 . . ?
C11 C12 S12 119(4) . . ?
C11 C12 H12A 107.5 . . ?
S12 C12 H12A 107.5 . . ?
C11 C12 H12B 107.5 . . ?
S12 C12 H12B 107.5 . . ?
H12A C12 H12B 107.0 . . ?
C14 C13 S12 129(2) . . ?
C14 C13 S13 111(2) . . ?
S12 C13 S13 119.2(19) . . ?
C13 C14 S14 120(2) . . ?
C13 C14 S11 125(2) . . ?
S14 C14 S11 114.4(18) . . ?
C16 C15 S13 120.8(16) . . ?
C16 C15 S14 122.8(16) . . ?
S13 C15 S14 116.4(18) . . ?
C15 C16 S16 124.8(15) . . ?
C15 C16 S15 120.6(15) . . ?
S16 C16 S15 114.5(17) . . ?
C18 C17 S15 120(2) . . ?
C18 C17 S18 128(2) . . ?
S15 C17 S18 110.8(15) . . ?
C17 C18 S17 131(2) . . ?
C17 C18 S16 115(2) . . ?
S17 C18 S16 113.9(18) . . ?
C20 C19 S17 123(4) . . ?
C20 C19 H19A 106.6 . . ?
S17 C19 H19A 106.6 . . ?
C20 C19 H19B 106.6 . . ?
S17 C19 H19B 106.6 . . ?
H19A C19 H19B 106.6 . . ?
C19 C20 S18 102(3) . . ?
C19 C20 H20A 111.4 . . ?
S18 C20 H20A 111.4 . . ?
C19 C20 H20B 111.4 . . ?
S18 C20 H20B 111.4 . . ?
H20A C20 H20B 109.3 . . ?
C14 S11 C111 99.9(18) . . ?
C14 S11 C11 101(2) . . ?
C13 S12 C12 101(2) . . ?
C13 S12 C112 100.7(18) . . ?
C15 S13 C13 98.3(15) . . ?
C15 S14 C14 93.8(15) . . ?
C16 S15 C17 93.1(14) . . ?
C16 S16 C18 96.4(15) . . ?
C18 S17 C119 105.8(17) . . ?
C18 S17 C19 97(2) . . ?
C17 S18 C20 105.4(19) . . ?
C17 S18 C120 98.9(17) . . ?
C112 C111 S11 107(3) . . ?
C112 C111 H11C 110.3 . . ?
S11 C111 H11C 110.3 . . ?
C112 C111 H11D 110.3 . . ?
S11 C111 H11D 110.3 . . ?
H11C C111 H11D 108.5 . . ?
C111 C112 S12 108(3) . . ?
C111 C112 H11E 110.2 . . ?
S12 C112 H11E 110.2 . . ?
C111 C112 H11F 110.2 . . ?
S12 C112 H11F 110.2 . . ?
H11E C112 H11F 108.5 . . ?
C120 C119 S17 114(3) . . ?
C120 C119 H11G 108.6 . . ?
S17 C119 H11G 108.6 . . ?
C120 C119 H11H 108.6 . . ?
S17 C119 H11H 108.6 . . ?
H11G C119 H11H 107.6 . . ?
C119 C120 S18 114(3) . . ?
C119 C120 H12C 108.7 . . ?
S18 C120 H12C 108.7 . . ?
C119 C120 H12D 108.7 . . ?
S18 C120 H12D 108.7 . . ?
H12C C120 H12D 107.6 . . ?
C21 O21 Na1 116(2) . . ?
C22 O22 Na1 108(2) . . ?
C22 O23 Na2 120.1(19) . . ?
C21 O24 Na2 115.3(18) . . ?
O24 C21 O21 127(2) . . ?
O24 C21 C22 117.0(18) . . ?
O21 C21 C22 115.5(17) . . ?
O23 C22 O22 126(2) . . ?
O23 C22 C21 116.7(17) . . ?
O22 C22 C21 116.7(17) . . ?
C31 O31 Na2 109.8(19) . . ?
C32 O32 Na2 112(2) . . ?
C32 O33 Na1 117.6(17) . 1_455 ?
C31 O34 Na1 118(2) . 1_455 ?
O34 C31 O31 125(2) . . ?
O34 C31 C32 118.8(18) . . ?
O31 C31 C32 115.9(17) . . ?
O33 C32 O32 126(2) . . ?
O33 C32 C31 116.1(19) . . ?
O32 C32 C31 115.0(18) . . ?
C41 O41 Na1 107(2) . . ?
C42 O42 Na1 107(2) . . ?
C42 O43 Na1 116.7(19) . 1_455 ?
C42 O43 Cr1 116.7(19) . 1_455 ?
Na1 O43 Cr1 0.001(4) 1_455 1_455 ?
C41 O44 Cr1 112(2) . 1_455 ?
C41 O44 Na1 112(2) . 1_455 ?
Cr1 O44 Na1 0.0(5) 1_455 1_455 ?
O44 C41 O41 126(2) . . ?
O44 C41 C42 118.4(18) . . ?
O41 C41 C42 115.6(17) . . ?
O43 C42 O42 127(2) . . ?
O43 C42 C41 117.1(17) . . ?
O42 C42 C41 115.5(17) . . ?
C51 O51 Na2 117(2) . . ?
C52 O52 Na2 118(2) . . ?
C52 O53 Cr1 112(2) . 1_445 ?
C52 O53 Na1 112(2) . 1_445 ?
Cr1 O53 Na1 0.0(7) 1_445 1_445 ?
C51 O54 Cr1 111(2) . 1_445 ?
C51 O54 Na1 111(2) . 1_445 ?
Cr1 O54 Na1 0.0(7) 1_445 1_445 ?
O54 C51 O51 125(2) . . ?
O54 C51 C52 116.7(18) . . ?
O51 C51 C52 116.8(18) . . ?
O54 C51 Na1 44.2(17) . 1_445 ?
O51 C51 Na1 167(4) . 1_445 ?
C52 C51 Na1 72.5(13) . 1_445 ?
O53 C52 O52 125(2) . . ?
O53 C52 C51 118.6(18) . . ?
O52 C52 C51 114.9(18) . . ?
O53 C52 Na1 43.2(16) . 1_445 ?
O52 C52 Na1 164(4) . 1_445 ?
C51 C52 Na1 75.4(13) . 1_445 ?
C61 O61 Na1 106.1(19) . . ?
C62 O62 Na1 116(2) . . ?
C62 O63 Na2 115.2(18) . 1_565 ?
C61 O64 Cr2 118.1(19) . 1_565 ?
C61 O64 Na2 118.1(19) . 1_565 ?
Cr2 O64 Na2 0.0(7) 1_565 1_565 ?
O64 C61 O61 125(2) . . ?
O64 C61 C62 117.7(19) . . ?
O61 C61 C62 116.5(18) . . ?
O64 C61 Na1 172(2) . . ?
O61 C61 Na1 47.6(15) . . ?
C62 C61 Na1 69.9(12) . . ?
O63 C62 O62 126(2) . . ?
O63 C62 C61 118.2(18) . . ?
O62 C62 C61 115.5(18) . . ?
O63 C62 Na1 163(2) . . ?
O62 C62 Na1 38.1(16) . . ?
C61 C62 Na1 77.7(13) . . ?
C71 O71 Na2 114.5(19) . . ?
C72 O72 Na2 115.0(19) . . ?
C72 O73 Cr2 110.4(18) . 1_655 ?
C72 O73 Na2 110.4(18) . 1_655 ?
Cr2 O73 Na2 0.0(7) 1_655 1_655 ?
C71 O74 Cr2 107.3(19) . 1_655 ?
C71 O74 Na2 107.3(19) . 1_655 ?
Cr2 O74 Na2 0.0(9) 1_655 1_655 ?
O74 C71 O71 127(2) . . ?
O74 C71 C72 117.6(18) . . ?
O71 C71 C72 115.3(17) . . ?
O74 C71 Na2 46.1(16) . 1_655 ?
O71 C71 Na2 172(3) . 1_655 ?
C72 C71 Na2 71.5(12) . 1_655 ?
O74 C71 Na2 167(3) . . ?
O71 C71 Na2 41.5(15) . . ?
C72 C71 Na2 73.8(12) . . ?
Na2 C71 Na2 145.1(13) 1_655 . ?
O73 C72 O72 127(2) . . ?
O73 C72 C71 117.1(18) . . ?
O72 C72 C71 115.9(17) . . ?
O73 C72 Na2 43.0(14) . 1_655 ?
O72 C72 Na2 169.5(18) . 1_655 ?
C71 C72 Na2 74.6(12) . 1_655 ?
O73 C72 Na2 164(3) . . ?
O72 C72 Na2 40.9(14) . . ?
C71 C72 Na2 75.1(12) . . ?
Na2 C72 Na2 149.5(13) 1_655 . ?
O201 C201 N201 116(2) . . ?
O201 C201 H201 121.9 . . ?
N201 C201 H201 121.9 . . ?
N201 C202 H20C 109.5 . . ?
N201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
N201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N201 C203 H20F 109.5 . . ?
N201 C203 H20G 109.5 . . ?
H20F C203 H20G 109.5 . . ?
N201 C203 H20H 109.5 . . ?
H20F C203 H20H 109.5 . . ?
H20G C203 H20H 109.5 . . ?
C201 N201 C202 119.1(18) . . ?
C201 N201 C203 118.8(18) . . ?
C202 N201 C203 122.1(18) . . ?
O301 C301 N301 121(2) . . ?
O301 C301 H301 119.6 . . ?
N301 C301 H301 119.6 . . ?
N301 C302 H30A 109.5 . . ?
N301 C302 H30B 109.5 . . ?
H30A C302 H30B 109.5 . . ?
N301 C302 H30C 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?
N301 C303 H30D 109.5 . . ?
N301 C303 H30E 109.5 . . ?
H30D C303 H30E 109.5 . . ?
N301 C303 H30F 109.5 . . ?
H30D C303 H30F 109.5 . . ?
H30E C303 H30F 109.5 . . ?
C301 N301 C302 122.0(18) . . ?
C301 N301 C303 116.2(18) . . ?
C302 N301 C303 121.7(18) . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.186

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1035043'
_audit_update_record             
;
2014-11-19 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013

#Dr. L. Martin

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 Cr Na O12, 3(C10 H8 S8), C2 H3 N'
_chemical_formula_sum            'C38 H27 Cr N Na O12 S24'
_chemical_formula_weight         1534.03

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'
Na Na 0.0362 0.0249 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.4088(4)
_cell_length_b                   14.7524(8)
_cell_length_c                   18.2275(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.741(3)
_cell_angle_gamma                90
_cell_volume                     2789.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6327
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Plate
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_F_000             1554
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.171
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9122
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Parameter refinement on 17541 reflections reduced R(int) from 0.1219 to 0.0763
Ratio of minimum to maximum apparent transmission: 0.699461
The given Tmin and Tmax were generated using the SHELX SIZE command
;


_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_reflns_number            21755
_diffrn_reflns_av_unetI/netI     0.1249
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.981
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             9300
_reflns_number_gt                5575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.971

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
 There is possible extra pseudo-symmetry observed. Due to the metal atom 
 positions it can be ignored, but it did cause problems with the displacement
 parameters for those atoms for which the additional symmetry did hold. Thus a
 loose global displacement restraints (RIGU and SIMU) was used.
 There was also some disorder of the BEDT-TTF molecules and some C-S distance
 (SADI, SAME) and displacement restraints (EADP) used.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+35.7767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.27(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9300
_refine_ls_number_parameters     717
_refine_ls_number_restraints     1002
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.0990
_refine_ls_wR_factor_ref         0.2413
_refine_ls_wR_factor_gt          0.2000
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.021
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na -0.2016(8) 0.6919(7) 0.0073(4) 0.0193(19) Uani 1 1 d . U . . .
Cr1 Cr 0.3046(4) 0.5602(3) 0.0042(2) 0.0341(10) Uani 1 1 d . U . . .
C1 C -0.002(3) 0.772(3) 0.207(3) 0.029(5) Uani 0.48(3) 1 d D U P A 1
H1A H -0.0329 0.8325 0.2218 0.035 Uiso 0.48(3) 1 calc R U P A 1
H1B H 0.0060 0.7749 0.1529 0.035 Uiso 0.48(3) 1 calc R U P A 1
C2 C -0.103(4) 0.703(4) 0.2210(17) 0.031(5) Uani 0.48(3) 1 d D U P A 1
H2A H -0.0683 0.6420 0.2113 0.038 Uiso 0.48(3) 1 calc R U P A 1
H2B H -0.1792 0.7130 0.1860 0.038 Uiso 0.48(3) 1 calc R U P A 1
C201 C 0.012(3) 0.724(3) 0.197(2) 0.029(5) Uani 0.52(3) 1 d D U P A 2
H20A H 0.0153 0.7507 0.1474 0.035 Uiso 0.52(3) 1 calc R U P A 2
H20B H 0.0074 0.6577 0.1919 0.035 Uiso 0.52(3) 1 calc R U P A 2
C202 C -0.108(4) 0.758(3) 0.2297(19) 0.031(5) Uani 0.52(3) 1 d D U P A 2
H20C H -0.1808 0.7501 0.1920 0.038 Uiso 0.52(3) 1 calc R U P A 2
H20D H -0.0971 0.8234 0.2390 0.038 Uiso 0.52(3) 1 calc R U P A 2
C3 C -0.004(2) 0.722(2) 0.3653(14) 0.038(6) Uani 1 1 d . U . . .
C4 C 0.113(2) 0.740(2) 0.3423(15) 0.044(7) Uani 1 1 d . U . . .
C5 C 0.149(2) 0.734(2) 0.4845(14) 0.048(8) Uani 1 1 d . U . . .
C6 C 0.205(2) 0.730(2) 0.5574(13) 0.035(6) Uani 1 1 d . U . . .
C7 C 0.365(2) 0.732(2) 0.6680(13) 0.033(6) Uani 1 1 d . U . . .
C8 C 0.246(2) 0.714(2) 0.6975(14) 0.038(6) Uani 1 1 d . U . . .
C9 C 0.357(2) 0.7512(19) 0.8319(13) 0.035(5) Uani 1 1 d . U . . .
H9A H 0.3559 0.8167 0.8200 0.042 Uiso 1 1 calc R U . . .
H9B H 0.3537 0.7455 0.8858 0.042 Uiso 1 1 calc R U . . .
C10 C 0.481(2) 0.712(2) 0.8112(12) 0.036(5) Uani 1 1 d . U . . .
H10A H 0.4784 0.6451 0.8165 0.043 Uiso 1 1 calc R U . . .
H10B H 0.5525 0.7348 0.8457 0.043 Uiso 1 1 calc R U . . .
S1 S 0.1544(7) 0.7538(6) 0.2519(4) 0.045(2) Uani 1 1 d D U . . .
S2 S -0.1520(6) 0.7059(6) 0.3131(4) 0.0411(19) Uani 1 1 d D U . . .
S3 S -0.0153(6) 0.7120(7) 0.4606(4) 0.043(2) Uani 1 1 d . U . . .
S4 S 0.2395(6) 0.7492(6) 0.4101(4) 0.0399(19) Uani 1 1 d . U . . .
S5 S 0.3665(7) 0.7449(6) 0.5757(4) 0.044(2) Uani 1 1 d . U . . .
S6 S 0.1147(6) 0.7113(6) 0.6303(4) 0.0401(18) Uani 1 1 d . U . . .
S7 S 0.2115(6) 0.7005(6) 0.7875(4) 0.0372(18) Uani 1 1 d . U . . .
S8 S 0.5146(6) 0.7395(6) 0.7184(4) 0.041(2) Uani 1 1 d . U . . .
C11 C 0.400(3) 0.550(3) 0.2206(14) 0.044(6) Uani 0.70(4) 1 d D U P B 1
H11A H 0.3215 0.5362 0.1878 0.053 Uiso 0.70(4) 1 calc R U P B 1
H11B H 0.4275 0.6122 0.2098 0.053 Uiso 0.70(4) 1 calc R U P B 1
C12 C 0.505(2) 0.484(3) 0.205(2) 0.042(6) Uani 0.70(4) 1 d D U P B 1
H12A H 0.5134 0.4852 0.1512 0.050 Uiso 0.70(4) 1 calc R U P B 1
H12B H 0.4761 0.4226 0.2174 0.050 Uiso 0.70(4) 1 calc R U P B 1
C211 C 0.397(8) 0.489(6) 0.231(3) 0.044(6) Uani 0.30(4) 1 d D U P B 2
H21A H 0.4169 0.4239 0.2396 0.053 Uiso 0.30(4) 1 calc R U P B 2
H21B H 0.3236 0.4936 0.1930 0.053 Uiso 0.30(4) 1 calc R U P B 2
C212 C 0.513(4) 0.537(6) 0.205(4) 0.042(6) Uani 0.30(4) 1 d D U P B 2
H21C H 0.5032 0.6031 0.2135 0.050 Uiso 0.30(4) 1 calc R U P B 2
H21D H 0.5158 0.5274 0.1517 0.050 Uiso 0.30(4) 1 calc R U P B 2
C13 C 0.624(2) 0.514(2) 0.3418(13) 0.032(6) Uani 1 1 d . U . . .
C14 C 0.509(2) 0.533(2) 0.3662(13) 0.040(7) Uani 1 1 d . U . . .
C15 C 0.661(2) 0.521(2) 0.4817(13) 0.034(6) Uani 1 1 d . U . . .
C16 C 0.718(2) 0.520(2) 0.5533(13) 0.040(7) Uani 1 1 d . U . . .
C17 C 0.760(2) 0.5312(18) 0.6938(12) 0.029(5) Uani 1 1 d . U . . .
C18 C 0.872(2) 0.519(2) 0.6730(13) 0.030(6) Uani 1 1 d . U . . .
C19 C 0.975(4) 0.549(4) 0.8105(19) 0.030(5) Uani 0.49(3) 1 d D U P C 1
H19A H 1.0480 0.5391 0.8476 0.037 Uiso 0.49(3) 1 calc R U P C 1
H19B H 0.9600 0.6157 0.8075 0.037 Uiso 0.49(3) 1 calc R U P C 1
C20 C 0.857(3) 0.507(4) 0.839(2) 0.029(5) Uani 0.49(3) 1 d D U P C 1
H20E H 0.8527 0.5217 0.8914 0.035 Uiso 0.49(3) 1 calc R U P C 1
H20F H 0.8615 0.4400 0.8338 0.035 Uiso 0.49(3) 1 calc R U P C 1
C219 C 0.973(4) 0.491(3) 0.8134(15) 0.030(5) Uani 0.51(3) 1 d D U P C 2
H21E H 0.9348 0.4293 0.8155 0.037 Uiso 0.51(3) 1 calc R U P C 2
H21F H 1.0489 0.4934 0.8497 0.037 Uiso 0.51(3) 1 calc R U P C 2
C220 C 0.875(2) 0.560(3) 0.832(2) 0.029(5) Uani 0.51(3) 1 d D U P C 2
H22A H 0.9095 0.6209 0.8216 0.035 Uiso 0.51(3) 1 calc R U P C 2
H22B H 0.8674 0.5572 0.8861 0.035 Uiso 0.51(3) 1 calc R U P C 2
S11 S 0.3602(6) 0.5440(7) 0.3152(4) 0.046(2) Uani 1 1 d D U . . .
S12 S 0.6645(7) 0.5012(8) 0.2510(4) 0.065(3) Uani 1 1 d D U . . .
S13 S 0.7552(7) 0.5020(7) 0.4086(4) 0.048(2) Uani 1 1 d . U . . .
S14 S 0.5005(6) 0.5344(7) 0.4603(4) 0.046(2) Uani 1 1 d . U . . .
S15 S 0.6270(6) 0.5358(7) 0.6282(3) 0.044(2) Uani 1 1 d . U . . .
S16 S 0.8802(6) 0.5052(7) 0.5762(4) 0.042(2) Uani 1 1 d . U . . .
S17 S 1.0225(6) 0.5115(6) 0.7217(4) 0.0394(19) Uani 1 1 d D U . . .
S18 S 0.7151(6) 0.5496(6) 0.7854(3) 0.0322(17) Uani 1 1 d D U . . .
C21 C 1.019(2) 0.918(2) 0.7985(15) 0.037(5) Uani 1 1 d . U . . .
H21G H 1.0861 0.8728 0.7883 0.045 Uiso 1 1 calc R U . . .
H21H H 1.0532 0.9548 0.8410 0.045 Uiso 1 1 calc R U . . .
C22 C 0.900(2) 0.868(2) 0.8189(16) 0.044(6) Uani 1 1 d . U . . .
H22C H 0.8311 0.9127 0.8245 0.052 Uiso 1 1 calc R U . . .
H22D H 0.9203 0.8386 0.8674 0.052 Uiso 1 1 calc R U . . .
C23 C 0.847(3) 0.844(2) 0.6696(16) 0.040(6) Uani 1 1 d . U . . .
C24 C 0.896(3) 0.921(2) 0.6596(14) 0.035(5) Uani 1 1 d . U . . .
C25 C 0.779(2) 0.873(2) 0.5357(16) 0.038(5) Uani 1 1 d . U . . .
C26 C 0.720(2) 0.876(2) 0.4671(16) 0.038(5) Uani 1 1 d . U . . .
C27 C 0.652(2) 0.914(2) 0.3269(15) 0.032(5) Uani 1 1 d . U . . .
C28 C 0.587(2) 0.834(2) 0.3460(15) 0.037(5) Uani 1 1 d . U . . .
C29 C 0.466(3) 0.835(2) 0.2044(16) 0.048(7) Uani 1 1 d . U . . .
H29A H 0.4287 0.7966 0.1631 0.058 Uiso 1 1 calc R U . . .
H29B H 0.3993 0.8796 0.2155 0.058 Uiso 1 1 calc R U . . .
C30 C 0.580(3) 0.884(2) 0.1800(16) 0.044(5) Uani 1 1 d . U . . .
H30A H 0.5557 0.9132 0.1318 0.053 Uiso 1 1 calc R U . . .
H30B H 0.6494 0.8400 0.1729 0.053 Uiso 1 1 calc R U . . .
S21 S 0.9886(7) 0.9911(6) 0.7182(4) 0.045(2) Uani 1 1 d . U . . .
S22 S 0.8417(8) 0.7846(6) 0.7554(5) 0.052(2) Uani 1 1 d . U . . .
S23 S 0.7502(8) 0.7891(6) 0.5976(4) 0.051(2) Uani 1 1 d . U . . .
S24 S 0.8820(8) 0.9616(7) 0.5669(4) 0.049(2) Uani 1 1 d . U . . .
S25 S 0.7428(7) 0.9633(6) 0.4017(4) 0.047(2) Uani 1 1 d . U . . .
S26 S 0.6121(8) 0.7904(7) 0.4329(5) 0.052(2) Uani 1 1 d . U . . .
S27 S 0.4985(8) 0.7634(7) 0.2837(5) 0.061(3) Uani 1 1 d . U . . .
S28 S 0.6424(7) 0.9718(6) 0.2459(5) 0.048(2) Uani 1 1 d . U . . .
C31 C 0.090(2) 0.6609(17) -0.0265(14) 0.034(5) Uani 1 1 d . U . . .
C32 C 0.064(2) 0.6010(18) 0.0459(14) 0.034(5) Uani 1 1 d . U . . .
O31 O 0.2002(16) 0.6593(13) -0.0413(10) 0.040(3) Uani 1 1 d . U . . .
O32 O 0.1624(15) 0.5597(15) 0.0729(9) 0.042(3) Uani 1 1 d . U . . .
O33 O -0.0450(17) 0.5978(14) 0.0676(11) 0.054(5) Uani 1 1 d . U . . .
O34 O -0.0039(15) 0.7052(13) -0.0520(9) 0.046(4) Uani 1 1 d . U . . .
C41 C 0.211(2) 0.3938(17) -0.0388(11) 0.021(4) Uani 1 1 d . U . . .
C42 C 0.311(2) 0.3743(18) 0.0267(13) 0.034(5) Uani 1 1 d . U . . .
O41 O 0.2019(15) 0.4717(12) -0.0596(9) 0.033(3) Uani 1 1 d . U . . .
O42 O 0.3724(16) 0.4491(12) 0.0512(8) 0.038(3) Uani 1 1 d . U . . .
O43 O 0.3241(18) 0.3012(13) 0.0572(10) 0.050(5) Uani 1 1 d . U . . .
O44 O 0.1537(16) 0.3277(11) -0.0657(9) 0.042(4) Uani 1 1 d . U . . .
C51 C 0.551(2) 0.5929(17) -0.0266(11) 0.028(5) Uani 1 1 d . U . . .
C52 C 0.539(2) 0.643(2) 0.0471(14) 0.038(6) Uani 1 1 d . U . . .
O51 O 0.4470(13) 0.5652(12) -0.0604(7) 0.032(3) Uani 1 1 d . U . . .
O52 O 0.4207(15) 0.6380(12) 0.0669(8) 0.033(3) Uani 1 1 d . U . . .
O53 O 0.6337(16) 0.6733(14) 0.0823(9) 0.051(5) Uani 1 1 d . U . . .
O54 O 0.6610(15) 0.5902(12) -0.0527(8) 0.034(4) Uani 1 1 d . U . . .
C61 C 0.217(3) 0.858(3) 0.038(2) 0.085(12) Uani 1 1 d . U . . .
C62 C 0.229(4) 0.899(3) -0.031(2) 0.093(13) Uani 1 1 d . U . . .
H62A H 0.1747 0.8671 -0.0685 0.139 Uiso 1 1 calc R U . . .
H62B H 0.3194 0.8960 -0.0423 0.139 Uiso 1 1 calc R U . . .
H62C H 0.2023 0.9626 -0.0287 0.139 Uiso 1 1 calc R U . . .
N61 N 0.198(3) 0.826(2) 0.0923(16) 0.095(10) Uani 1 1 d . U . . .


_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
Na1 O54 2.287(18) 1_455 ?
Na1 O53 2.297(19) 1_455 ?
Na1 O44 2.304(18) 2 ?
Na1 O43 2.315(19) 2 ?
Na1 O33 2.34(2) . ?
Na1 O34 2.410(18) . ?
Cr1 O42 1.954(17) . ?
Cr1 O31 1.964(18) . ?
Cr1 O52 1.963(16) . ?
Cr1 O51 1.969(15) . ?
Cr1 O41 1.998(17) . ?
Cr1 O32 2.016(17) . ?
C1 C2 1.50(3) . ?
C1 S1 1.79(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 S2 1.80(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C201 C202 1.50(2) . ?
C201 S1 1.77(2) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 S2 1.80(3) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C3 C4 1.34(4) . ?
C3 S3 1.76(3) . ?
C3 S2 1.76(2) . ?
C4 S4 1.74(3) . ?
C4 S1 1.75(3) . ?
C5 C6 1.41(3) . ?
C5 S4 1.73(3) . ?
C5 S3 1.76(3) . ?
C6 S5 1.70(2) . ?
C6 S6 1.71(3) . ?
C7 C8 1.42(3) . ?
C7 S5 1.69(3) . ?
C7 S8 1.75(2) . ?
C8 S7 1.72(3) . ?
C8 S6 1.76(2) . ?
C9 C10 1.50(3) . ?
C9 S7 1.81(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 S8 1.80(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.51(2) . ?
C11 S11 1.81(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 S12 1.81(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C211 C212 1.51(3) . ?
C211 S11 1.81(3) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 S12 1.80(3) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C13 C14 1.34(3) . ?
C13 S12 1.75(2) . ?
C13 S13 1.76(2) . ?
C14 S14 1.73(2) . ?
C14 S11 1.75(2) . ?
C15 C16 1.39(3) . ?
C15 S14 1.70(2) . ?
C15 S13 1.74(3) . ?
C16 S16 1.72(2) . ?
C16 S15 1.74(2) . ?
C17 C18 1.26(3) . ?
C17 S15 1.76(2) . ?
C17 S18 1.79(2) . ?
C18 S17 1.74(2) . ?
C18 S16 1.79(2) . ?
C19 C20 1.50(3) . ?
C19 S17 1.82(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 S18 1.81(2) . ?
C20 H20E 0.9900 . ?
C20 H20F 0.9900 . ?
C219 C220 1.50(3) . ?
C219 S17 1.82(2) . ?
C219 H21E 0.9900 . ?
C219 H21F 0.9900 . ?
C220 S18 1.82(2) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C21 C22 1.51(4) . ?
C21 S21 1.83(3) . ?
C21 H21G 0.9900 . ?
C21 H21H 0.9900 . ?
C22 S22 1.76(3) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23 C24 1.26(4) . ?
C23 S23 1.78(3) . ?
C23 S22 1.80(3) . ?
C24 S21 1.73(3) . ?
C24 S24 1.79(3) . ?
C25 C26 1.35(2) . ?
C25 S23 1.72(3) . ?
C25 S24 1.75(3) . ?
C26 S26 1.77(3) . ?
C26 S25 1.79(3) . ?
C27 C28 1.41(4) . ?
C27 S28 1.70(3) . ?
C27 S25 1.75(3) . ?
C28 S26 1.71(3) . ?
C28 S27 1.75(3) . ?
C29 C30 1.50(4) . ?
C29 S27 1.80(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 S28 1.85(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O31 1.20(3) . ?
C31 O34 1.24(3) . ?
C31 C32 1.63(4) . ?
C32 O33 1.24(3) . ?
C32 O32 1.25(3) . ?
C41 O41 1.21(3) . ?
C41 O44 1.22(3) . ?
C41 C42 1.55(2) . ?
C42 O43 1.21(3) . ?
C42 O42 1.33(3) . ?
O43 Na1 2.315(19) 2_545 ?
O44 Na1 2.304(18) 2_545 ?
C51 O51 1.27(2) . ?
C51 O54 1.27(2) . ?
C51 C52 1.55(3) . ?
C52 O53 1.22(3) . ?
C52 O52 1.31(3) . ?
O53 Na1 2.297(19) 1_655 ?
O54 Na1 2.287(18) 1_655 ?
C61 N61 1.13(4) . ?
C61 C62 1.40(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
O54 Na1 O53 74.8(6) 1_455 1_455 ?
O54 Na1 O44 153.4(7) 1_455 2 ?
O53 Na1 O44 88.4(7) 1_455 2 ?
O54 Na1 O43 85.3(6) 1_455 2 ?
O53 Na1 O43 88.8(8) 1_455 2 ?
O44 Na1 O43 73.6(7) 2 2 ?
O54 Na1 O33 102.6(8) 1_455 . ?
O53 Na1 O33 100.0(7) 1_455 . ?
O44 Na1 O33 100.5(8) 2 . ?
O43 Na1 O33 169.4(8) 2 . ?
O54 Na1 O34 111.2(7) 1_455 . ?
O53 Na1 O34 169.7(7) 1_455 . ?
O44 Na1 O34 88.7(7) 2 . ?
O43 Na1 O34 99.8(8) 2 . ?
O33 Na1 O34 70.9(7) . . ?
O42 Cr1 O31 167.6(7) . . ?
O42 Cr1 O52 93.0(7) . . ?
O31 Cr1 O52 95.9(8) . . ?
O42 Cr1 O51 91.8(7) . . ?
O31 Cr1 O51 97.8(7) . . ?
O52 Cr1 O51 82.4(6) . . ?
O42 Cr1 O41 82.2(7) . . ?
O31 Cr1 O41 89.4(7) . . ?
O52 Cr1 O41 173.9(7) . . ?
O51 Cr1 O41 94.0(7) . . ?
O42 Cr1 O32 89.0(8) . . ?
O31 Cr1 O32 81.7(8) . . ?
O52 Cr1 O32 95.1(7) . . ?
O51 Cr1 O32 177.4(8) . . ?
O41 Cr1 O32 88.5(7) . . ?
C2 C1 S1 116(3) . . ?
C2 C1 H1A 108.3 . . ?
S1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
S1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 S2 114(3) . . ?
C1 C2 H2A 108.8 . . ?
S2 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
S2 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C202 C201 S1 112(3) . . ?
C202 C201 H20A 109.1 . . ?
S1 C201 H20A 109.1 . . ?
C202 C201 H20B 109.1 . . ?
S1 C201 H20B 109.1 . . ?
H20A C201 H20B 107.9 . . ?
C201 C202 S2 118(3) . . ?
C201 C202 H20C 107.7 . . ?
S2 C202 H20C 107.7 . . ?
C201 C202 H20D 107.7 . . ?
S2 C202 H20D 107.7 . . ?
H20C C202 H20D 107.1 . . ?
C4 C3 S3 117.4(19) . . ?
C4 C3 S2 129(2) . . ?
S3 C3 S2 113.5(14) . . ?
C3 C4 S4 117(2) . . ?
C3 C4 S1 128(2) . . ?
S4 C4 S1 115.2(15) . . ?
C6 C5 S4 123(2) . . ?
C6 C5 S3 123(2) . . ?
S4 C5 S3 114.2(15) . . ?
C5 C6 S5 120.1(19) . . ?
C5 C6 S6 122.1(19) . . ?
S5 C6 S6 117.7(14) . . ?
C8 C7 S5 118.5(18) . . ?
C8 C7 S8 125.7(19) . . ?
S5 C7 S8 115.8(15) . . ?
C7 C8 S7 129.8(19) . . ?
C7 C8 S6 113.2(18) . . ?
S7 C8 S6 117.0(14) . . ?
C10 C9 S7 115.8(18) . . ?
C10 C9 H9A 108.3 . . ?
S7 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
S7 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 S8 112.7(17) . . ?
C9 C10 H10A 109.1 . . ?
S8 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
S8 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C4 S1 C201 103.8(16) . . ?
C4 S1 C1 99.5(19) . . ?
C3 S2 C202 97.3(18) . . ?
C3 S2 C2 101.8(17) . . ?
C3 S3 C5 95.0(12) . . ?
C5 S4 C4 96.7(13) . . ?
C7 S5 C6 95.1(12) . . ?
C6 S6 C8 95.4(12) . . ?
C8 S7 C9 98.5(12) . . ?
C7 S8 C10 104.4(12) . . ?
C12 C11 S11 112(3) . . ?
C12 C11 H11A 109.2 . . ?
S11 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
S11 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 S12 118(3) . . ?
C11 C12 H12A 107.7 . . ?
S12 C12 H12A 107.7 . . ?
C11 C12 H12B 107.7 . . ?
S12 C12 H12B 107.7 . . ?
H12A C12 H12B 107.1 . . ?
C212 C211 S11 106(5) . . ?
C212 C211 H21A 110.5 . . ?
S11 C211 H21A 110.5 . . ?
C212 C211 H21B 110.5 . . ?
S11 C211 H21B 110.5 . . ?
H21A C211 H21B 108.7 . . ?
C211 C212 S12 114(5) . . ?
C211 C212 H21C 108.7 . . ?
S12 C212 H21C 108.7 . . ?
C211 C212 H21D 108.7 . . ?
S12 C212 H21D 108.7 . . ?
H21C C212 H21D 107.6 . . ?
C14 C13 S12 128.7(19) . . ?
C14 C13 S13 117.0(19) . . ?
S12 C13 S13 114.3(14) . . ?
C13 C14 S14 116.9(19) . . ?
C13 C14 S11 128.3(19) . . ?
S14 C14 S11 114.4(14) . . ?
C16 C15 S14 123.4(19) . . ?
C16 C15 S13 119.8(19) . . ?
S14 C15 S13 116.7(13) . . ?
C15 C16 S16 124.2(19) . . ?
C15 C16 S15 121.3(19) . . ?
S16 C16 S15 114.4(13) . . ?
C18 C17 S15 119.7(19) . . ?
C18 C17 S18 128.3(18) . . ?
S15 C17 S18 112.0(13) . . ?
C17 C18 S17 132(2) . . ?
C17 C18 S16 115.8(18) . . ?
S17 C18 S16 112.4(14) . . ?
C20 C19 S17 118(3) . . ?
C20 C19 H19A 107.9 . . ?
S17 C19 H19A 107.9 . . ?
C20 C19 H19B 107.9 . . ?
S17 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
C19 C20 S18 109(3) . . ?
C19 C20 H20E 109.9 . . ?
S18 C20 H20E 109.9 . . ?
C19 C20 H20F 109.9 . . ?
S18 C20 H20F 109.9 . . ?
H20E C20 H20F 108.3 . . ?
C220 C219 S17 110(3) . . ?
C220 C219 H21E 109.6 . . ?
S17 C219 H21E 109.6 . . ?
C220 C219 H21F 109.6 . . ?
S17 C219 H21F 109.6 . . ?
H21E C219 H21F 108.1 . . ?
C219 C220 S18 116(3) . . ?
C219 C220 H22A 108.2 . . ?
S18 C220 H22A 108.2 . . ?
C219 C220 H22B 108.2 . . ?
S18 C220 H22B 108.2 . . ?
H22A C220 H22B 107.4 . . ?
C14 S11 C11 104.5(14) . . ?
C14 S11 C211 100(3) . . ?
C13 S12 C212 98(3) . . ?
C13 S12 C12 99.9(15) . . ?
C15 S13 C13 93.6(12) . . ?
C15 S14 C14 95.5(12) . . ?
C16 S15 C17 94.5(11) . . ?
C16 S16 C18 95.6(11) . . ?
C18 S17 C219 99.6(15) . . ?
C18 S17 C19 97.6(17) . . ?
C17 S18 C20 100.4(17) . . ?
C17 S18 C220 98.6(14) . . ?
C22 C21 S21 113.2(19) . . ?
C22 C21 H21G 108.9 . . ?
S21 C21 H21G 108.9 . . ?
C22 C21 H21H 108.9 . . ?
S21 C21 H21H 108.9 . . ?
H21G C21 H21H 107.7 . . ?
C21 C22 S22 115(2) . . ?
C21 C22 H22C 108.5 . . ?
S22 C22 H22C 108.5 . . ?
C21 C22 H22D 108.5 . . ?
S22 C22 H22D 108.5 . . ?
H22C C22 H22D 107.5 . . ?
C24 C23 S23 121(2) . . ?
C24 C23 S22 127(2) . . ?
S23 C23 S22 111.2(16) . . ?
C23 C24 S21 131(2) . . ?
C23 C24 S24 116(2) . . ?
S21 C24 S24 112.4(16) . . ?
C26 C25 S23 122.3(17) . . ?
C26 C25 S24 120.2(17) . . ?
S23 C25 S24 117.4(17) . . ?
C25 C26 S26 122.5(17) . . ?
C25 C26 S25 124.3(17) . . ?
S26 C26 S25 113.2(16) . . ?
C28 C27 S28 130(2) . . ?
C28 C27 S25 113(2) . . ?
S28 C27 S25 116.9(17) . . ?
C27 C28 S26 120(2) . . ?
C27 C28 S27 125(2) . . ?
S26 C28 S27 113.9(18) . . ?
C30 C29 S27 115(2) . . ?
C30 C29 H29A 108.5 . . ?
S27 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
S27 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 S28 113(2) . . ?
C29 C30 H30A 108.9 . . ?
S28 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
S28 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C24 S21 C21 101.0(14) . . ?
C22 S22 C23 101.3(15) . . ?
C25 S23 C23 91.9(14) . . ?
C25 S24 C24 93.2(14) . . ?
C27 S25 C26 97.2(14) . . ?
C28 S26 C26 95.7(15) . . ?
C28 S27 C29 103.2(15) . . ?
C27 S28 C30 101.8(15) . . ?
O31 C31 O34 132(3) . . ?
O31 C31 C32 113(2) . . ?
O34 C31 C32 114(2) . . ?
O33 C32 O32 127(3) . . ?
O33 C32 C31 120(2) . . ?
O32 C32 C31 113(2) . . ?
C31 O31 Cr1 115.1(17) . . ?
C32 O32 Cr1 111.7(17) . . ?
C32 O33 Na1 116.7(17) . . ?
C31 O34 Na1 118.0(17) . . ?
O41 C41 O44 127(2) . . ?
O41 C41 C42 116.7(18) . . ?
O44 C41 C42 116.0(19) . . ?
O43 C42 O42 124(2) . . ?
O43 C42 C41 124(2) . . ?
O42 C42 C41 112.1(18) . . ?
C41 O41 Cr1 114.3(14) . . ?
C42 O42 Cr1 113.8(14) . . ?
C42 O43 Na1 110.6(15) . 2_545 ?
C41 O44 Na1 115.2(14) . 2_545 ?
O51 C51 O54 124(2) . . ?
O51 C51 C52 116.4(19) . . ?
O54 C51 C52 118.8(19) . . ?
O53 C52 O52 128(2) . . ?
O53 C52 C51 121(2) . . ?
O52 C52 C51 111.2(19) . . ?
C51 O51 Cr1 112.2(13) . . ?
C52 O52 Cr1 114.6(15) . . ?
C52 O53 Na1 110.0(16) . 1_655 ?
C51 O54 Na1 110.2(14) . 1_655 ?
N61 C61 C62 175(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_refine_diff_density_max         1.136
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.160

_shelxl_version_number           2013-4

