# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_Rb2Ga2P2S9
_database_code_depnum_ccdc_archive 'CCDC 1897236'
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Rb2Ga2P2S9
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Rb2Ga2P2S9
_chemical_formula_sum            'Ga2 P2 Rb2 S9'
_chemical_formula_weight         660.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pmn2(1)

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

_cell_length_a                   7.067(3)
_cell_length_b                   11.938(5)
_cell_length_c                   9.694(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     817.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1970
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.4

_exptl_crystal_description       Needle-like
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.077
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    10.517
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_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  'Rigaku Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6060
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         25.50
_reflns_number_total             1588
_reflns_number_gt                1369
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0055P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_number_reflns         1588
_refine_ls_number_parameters     83
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0298
_refine_ls_wR_factor_gt          0.0282
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.003
_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
Rb1 Rb 0.0000 0.09781(7) 0.69321(7) 0.0330(2) Uani 1 2 d S . .
Rb2 Rb 0.0000 0.61384(6) 0.34840(6) 0.0381(2) Uani 1 2 d S . .
Ga1 Ga 0.24207(6) 0.29651(4) 0.38975(6) 0.01794(10) Uani 1 1 d . . .
P1 P 0.0000 0.31041(13) 0.07498(16) 0.0205(4) Uani 1 2 d S . .
P2 P 0.0000 0.05766(14) 0.26997(16) 0.0202(4) Uani 1 2 d S . .
S1 S 0.24124(16) 0.10174(8) 0.37481(14) 0.0235(2) Uani 1 1 d . . .
S2 S 0.0000 0.13196(14) 0.07175(16) 0.0277(4) Uani 1 2 d S . .
S3 S 0.0000 0.35839(14) 0.51614(16) 0.0199(4) Uani 1 2 d S . .
S4 S 0.0000 0.64930(15) -0.00001(17) 0.0208(4) Uani 1 2 d S . .
S5 S 0.24135(17) 0.36919(9) 0.16783(11) 0.0246(2) Uani 1 1 d . . .
S6 S 0.0000 0.34432(13) 0.87654(18) 0.0302(4) Uani 1 2 d S . .
S7 S 0.0000 0.89704(15) 0.2259(2) 0.0312(4) Uani 1 2 d S . .


_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
Rb1 S6 3.438(2) . ?
Rb1 S1 3.4811(16) 3_455 ?
Rb1 S1 3.4811(16) 2 ?
Rb1 S1 3.5264(19) 4 ?
Rb1 S1 3.5264(19) . ?
Rb1 S7 3.5482(15) 2_565 ?
Rb1 S7 3.5482(15) 2_465 ?
Rb1 S3 3.553(2) . ?
Rb1 S2 3.692(2) 1_556 ?
Rb1 P2 4.0601(16) 2_455 ?
Rb1 P2 4.0601(16) 2 ?
Rb1 Ga1 4.1481(14) 4 ?
Rb2 S4 3.404(2) . ?
Rb2 S3 3.456(2) . ?
Rb2 S6 3.5790(15) 2_564 ?
Rb2 S6 3.5790(15) 2_464 ?
Rb2 S7 3.583(2) . ?
Rb2 S5 3.6015(17) 2_565 ?
Rb2 S5 3.6015(17) 3_465 ?
Rb2 S5 3.8083(17) 4 ?
Rb2 S5 3.8083(17) . ?
Rb2 Ga1 4.1760(17) 4 ?
Rb2 Ga1 4.1760(17) . ?
Rb2 Rb1 5.1574(16) 2_564 ?
Ga1 S4 2.2098(13) 2_565 ?
Ga1 S3 2.2301(13) . ?
Ga1 S5 2.3197(15) . ?
Ga1 S1 2.3297(14) . ?
P1 S6 1.966(2) 1_554 ?
P1 S5 2.0523(16) . ?
P1 S5 2.0523(16) 4 ?
P1 S2 2.131(3) . ?
P2 S7 1.964(3) 1_545 ?
P2 S1 2.0534(16) . ?
P2 S1 2.0534(16) 4 ?
P2 S2 2.116(2) . ?
P2 Rb1 4.0601(16) 2_454 ?
P2 Rb1 4.0601(16) 2_554 ?
S1 Rb1 3.4811(16) 2_554 ?
S2 Rb1 3.692(2) 1_554 ?
S3 Ga1 2.2301(13) 4 ?
S4 Ga1 2.2098(13) 3_464 ?
S4 Ga1 2.2098(13) 2_564 ?
S5 Rb2 3.6015(17) 2_564 ?
S6 P1 1.966(2) 1_556 ?
S6 Rb2 3.5790(15) 2_565 ?
S6 Rb2 3.5790(15) 2_465 ?
S7 P2 1.964(3) 1_565 ?
S7 Rb1 3.5482(15) 2_464 ?
S7 Rb1 3.5482(15) 2_564 ?

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
S6 Rb1 S1 108.93(4) . 3_455 ?
S6 Rb1 S1 108.93(4) . 2 ?
S1 Rb1 S1 63.38(5) 3_455 2 ?
S6 Rb1 S1 116.17(4) . 4 ?
S1 Rb1 S1 101.41(3) 3_455 4 ?
S1 Rb1 S1 134.89(3) 2 4 ?
S6 Rb1 S1 116.17(4) . . ?
S1 Rb1 S1 134.89(3) 3_455 . ?
S1 Rb1 S1 101.41(3) 2 . ?
S1 Rb1 S1 57.82(5) 4 . ?
S6 Rb1 S7 86.50(3) . 2_565 ?
S1 Rb1 S7 119.33(5) 3_455 2_565 ?
S1 Rb1 S7 56.19(4) 2 2_565 ?
S1 Rb1 S7 124.02(4) 4 2_565 ?
S1 Rb1 S7 66.21(4) . 2_565 ?
S6 Rb1 S7 86.50(3) . 2_465 ?
S1 Rb1 S7 56.19(4) 3_455 2_465 ?
S1 Rb1 S7 119.33(5) 2 2_465 ?
S1 Rb1 S7 66.21(4) 4 2_465 ?
S1 Rb1 S7 124.02(4) . 2_465 ?
S7 Rb1 S7 169.55(7) 2_565 2_465 ?
S6 Rb1 S3 60.02(5) . . ?
S1 Rb1 S3 147.51(2) 3_455 . ?
S1 Rb1 S3 147.51(2) 2 . ?
S1 Rb1 S3 64.25(3) 4 . ?
S1 Rb1 S3 64.25(3) . . ?
S7 Rb1 S3 91.61(4) 2_565 . ?
S7 Rb1 S3 91.61(4) 2_465 . ?
S6 Rb1 S2 52.53(4) . 1_556 ?
S1 Rb1 S2 64.72(4) 3_455 1_556 ?
S1 Rb1 S2 64.72(4) 2 1_556 ?
S1 Rb1 S2 150.28(3) 4 1_556 ?
S1 Rb1 S2 150.28(3) . 1_556 ?
S7 Rb1 S2 84.79(3) 2_565 1_556 ?
S7 Rb1 S2 84.79(3) 2_465 1_556 ?
S3 Rb1 S2 112.55(4) . 1_556 ?
S6 Rb1 P2 107.25(3) . 2_455 ?
S1 Rb1 P2 30.38(3) 3_455 2_455 ?
S1 Rb1 P2 92.96(4) 2 2_455 ?
S1 Rb1 P2 75.27(4) 4 2_455 ?
S1 Rb1 P2 125.96(4) . 2_455 ?
S7 Rb1 P2 149.12(5) 2_565 2_455 ?
S7 Rb1 P2 28.94(4) 2_465 2_455 ?
S3 Rb1 P2 119.26(3) . 2_455 ?
S2 Rb1 P2 82.43(3) 1_556 2_455 ?
S6 Rb1 P2 107.25(3) . 2 ?
S1 Rb1 P2 92.96(4) 3_455 2 ?
S1 Rb1 P2 30.38(3) 2 2 ?
S1 Rb1 P2 125.96(4) 4 2 ?
S1 Rb1 P2 75.27(4) . 2 ?
S7 Rb1 P2 28.94(4) 2_565 2 ?
S7 Rb1 P2 149.12(5) 2_465 2 ?
S3 Rb1 P2 119.26(3) . 2 ?
S2 Rb1 P2 82.43(3) 1_556 2 ?
P2 Rb1 P2 120.99(5) 2_455 2 ?
S6 Rb1 Ga1 82.94(4) . 4 ?
S1 Rb1 Ga1 122.23(3) 3_455 4 ?
S1 Rb1 Ga1 165.15(3) 2 4 ?
S1 Rb1 Ga1 34.14(2) 4 4 ?
S1 Rb1 Ga1 64.60(3) . 4 ?
S7 Rb1 Ga1 117.66(4) 2_565 4 ?
S7 Rb1 Ga1 69.07(4) 2_465 4 ?
S3 Rb1 Ga1 32.51(2) . 4 ?
S2 Rb1 Ga1 129.92(3) 1_556 4 ?
P2 Rb1 Ga1 91.86(3) 2_455 4 ?
P2 Rb1 Ga1 138.62(3) 2 4 ?
S4 Rb2 S3 125.21(5) . . ?
S4 Rb2 S6 93.34(3) . 2_564 ?
S3 Rb2 S6 95.01(3) . 2_564 ?
S4 Rb2 S6 93.34(3) . 2_464 ?
S3 Rb2 S6 95.01(3) . 2_464 ?
S6 Rb2 S6 161.70(5) 2_564 2_464 ?
S4 Rb2 S7 63.51(4) . . ?
S3 Rb2 S7 171.28(4) . . ?
S6 Rb2 S7 83.89(3) 2_564 . ?
S6 Rb2 S7 83.89(3) 2_464 . ?
S4 Rb2 S5 147.79(3) . 2_565 ?
S3 Rb2 S5 69.21(3) . 2_565 ?
S6 Rb2 S5 54.94(4) 2_564 2_565 ?
S6 Rb2 S5 115.32(4) 2_464 2_565 ?
S7 Rb2 S5 103.40(4) . 2_565 ?
S4 Rb2 S5 147.79(3) . 3_465 ?
S3 Rb2 S5 69.21(3) . 3_465 ?
S6 Rb2 S5 115.32(4) 2_564 3_465 ?
S6 Rb2 S5 54.94(4) 2_464 3_465 ?
S7 Rb2 S5 103.40(4) . 3_465 ?
S5 Rb2 S5 61.00(5) 2_565 3_465 ?
S4 Rb2 S5 68.86(4) . 4 ?
S3 Rb2 S5 62.58(4) . 4 ?
S6 Rb2 S5 125.75(3) 2_564 4 ?
S6 Rb2 S5 72.54(4) 2_464 4 ?
S7 Rb2 S5 124.84(4) . 4 ?
S5 Rb2 S5 131.73(3) 2_565 4 ?
S5 Rb2 S5 102.18(3) 3_465 4 ?
S4 Rb2 S5 68.86(4) . . ?
S3 Rb2 S5 62.58(4) . . ?
S6 Rb2 S5 72.54(3) 2_564 . ?
S6 Rb2 S5 125.75(3) 2_464 . ?
S7 Rb2 S5 124.84(4) . . ?
S5 Rb2 S5 102.18(3) 2_565 . ?
S5 Rb2 S5 131.73(3) 3_465 . ?
S5 Rb2 S5 53.21(4) 4 . ?
S4 Rb2 Ga1 102.01(3) . 4 ?
S3 Rb2 Ga1 32.26(2) . 4 ?
S6 Rb2 Ga1 121.58(3) 2_564 4 ?
S6 Rb2 Ga1 73.43(3) 2_464 4 ?
S7 Rb2 Ga1 152.59(2) . 4 ?
S5 Rb2 Ga1 100.16(3) 2_565 4 ?
S5 Rb2 Ga1 76.15(2) 3_465 4 ?
S5 Rb2 Ga1 33.38(2) 4 4 ?
S5 Rb2 Ga1 62.09(3) . 4 ?
S4 Rb2 Ga1 102.01(3) . . ?
S3 Rb2 Ga1 32.26(2) . . ?
S6 Rb2 Ga1 73.43(3) 2_564 . ?
S6 Rb2 Ga1 121.58(3) 2_464 . ?
S7 Rb2 Ga1 152.59(2) . . ?
S5 Rb2 Ga1 76.15(2) 2_565 . ?
S5 Rb2 Ga1 100.16(3) 3_465 . ?
S5 Rb2 Ga1 62.09(3) 4 . ?
S5 Rb2 Ga1 33.38(2) . . ?
Ga1 Rb2 Ga1 48.37(3) 4 . ?
S4 Rb2 Rb1 68.13(3) . 2_564 ?
S3 Rb2 Rb1 136.569(18) . 2_564 ?
S6 Rb2 Rb1 41.64(3) 2_564 2_564 ?
S6 Rb2 Rb1 127.27(4) 2_464 2_564 ?
S7 Rb2 Rb1 43.414(18) . 2_564 ?
S5 Rb2 Rb1 82.27(3) 2_565 2_564 ?
S5 Rb2 Rb1 124.12(3) 3_465 2_564 ?
S5 Rb2 Rb1 133.21(3) 4 2_564 ?
S5 Rb2 Rb1 94.07(3) . 2_564 ?
Ga1 Rb2 Rb1 156.088(16) 4 2_564 ?
Ga1 Rb2 Rb1 110.66(3) . 2_564 ?
S4 Ga1 S3 105.67(6) 2_565 . ?
S4 Ga1 S5 109.93(6) 2_565 . ?
S3 Ga1 S5 112.58(6) . . ?
S4 Ga1 S1 108.93(6) 2_565 . ?
S3 Ga1 S1 111.27(5) . . ?
S5 Ga1 S1 108.40(5) . . ?
S4 Ga1 Rb1 99.48(5) 2_565 . ?
S3 Ga1 Rb1 58.90(5) . . ?
S5 Ga1 Rb1 150.54(4) . . ?
S1 Ga1 Rb1 58.15(4) . . ?
S4 Ga1 Rb2 96.82(5) 2_565 . ?
S3 Ga1 Rb2 55.81(5) . . ?
S5 Ga1 Rb2 64.58(3) . . ?
S1 Ga1 Rb2 153.95(4) . . ?
Rb1 Ga1 Rb2 114.70(3) . . ?
S6 P1 S5 111.03(6) 1_554 . ?
S6 P1 S5 111.03(6) 1_554 4 ?
S5 P1 S5 112.42(10) . 4 ?
S6 P1 S2 101.04(10) 1_554 . ?
S5 P1 S2 110.38(6) . . ?
S5 P1 S2 110.38(6) 4 . ?
S7 P2 S1 110.96(6) 1_545 . ?
S7 P2 S1 110.96(6) 1_545 4 ?
S1 P2 S1 112.25(10) . 4 ?
S7 P2 S2 102.23(10) 1_545 . ?
S1 P2 S2 110.00(7) . . ?
S1 P2 S2 110.00(7) 4 . ?
S7 P2 Rb1 60.92(3) 1_545 2_454 ?
S1 P2 Rb1 158.50(8) . 2_454 ?
S1 P2 Rb1 59.02(4) 4 2_454 ?
S2 P2 Rb1 91.44(4) . 2_454 ?
S7 P2 Rb1 60.92(3) 1_545 2_554 ?
S1 P2 Rb1 59.02(4) . 2_554 ?
S1 P2 Rb1 158.50(8) 4 2_554 ?
S2 P2 Rb1 91.44(4) . 2_554 ?
Rb1 P2 Rb1 120.99(5) 2_454 2_554 ?
P2 S1 Ga1 106.77(7) . . ?
P2 S1 Rb1 90.60(6) . 2_554 ?
Ga1 S1 Rb1 135.49(5) . 2_554 ?
P2 S1 Rb1 91.63(6) . . ?
Ga1 S1 Rb1 87.71(4) . . ?
Rb1 S1 Rb1 133.43(4) 2_554 . ?
P2 S2 P1 113.94(9) . . ?
P2 S2 Rb1 148.88(8) . 1_554 ?
P1 S2 Rb1 97.18(7) . 1_554 ?
Ga1 S3 Ga1 100.19(7) 4 . ?
Ga1 S3 Rb2 91.94(5) 4 . ?
Ga1 S3 Rb2 91.94(5) . . ?
Ga1 S3 Rb1 88.59(5) 4 . ?
Ga1 S3 Rb1 88.59(5) . . ?
Rb2 S3 Rb1 179.18(5) . . ?
Ga1 S4 Ga1 111.15(8) 3_464 2_564 ?
Ga1 S4 Rb2 121.08(4) 3_464 . ?
Ga1 S4 Rb2 121.08(4) 2_564 . ?
P1 S5 Ga1 106.30(7) . . ?
P1 S5 Rb2 93.66(6) . 2_564 ?
Ga1 S5 Rb2 144.82(5) . 2_564 ?
P1 S5 Rb2 95.25(6) . . ?
Ga1 S5 Rb2 82.04(4) . . ?
Rb2 S5 Rb2 125.40(3) 2_564 . ?
P1 S6 Rb1 109.24(8) 1_556 . ?
P1 S6 Rb2 95.93(3) 1_556 2_565 ?
Rb1 S6 Rb2 94.59(3) . 2_565 ?
P1 S6 Rb2 95.93(3) 1_556 2_465 ?
Rb1 S6 Rb2 94.59(3) . 2_465 ?
Rb2 S6 Rb2 161.70(5) 2_565 2_465 ?
P2 S7 Rb1 90.14(4) 1_565 2_464 ?
P2 S7 Rb1 90.14(4) 1_565 2_564 ?
Rb1 S7 Rb1 169.55(7) 2_464 2_564 ?
P2 S7 Rb2 148.10(10) 1_565 . ?
Rb1 S7 Rb2 92.63(3) 2_464 . ?
Rb1 S7 Rb2 92.63(3) 2_564 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.094
