# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Maji, Tapas'
'Hazra, Arpan'
'Kanoo, Prakash'

_publ_contact_author_name        'Maji, Tapas'
_publ_contact_author_email       tmaji@jncasr.ac.in

_publ_section_title              
;
High heat of hydrogen adsorption
and guest-responsive magnetic modulation in a 3D
porous pillared-layer coordination framework
;

# Attachment '- Compound1.cif'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 784351'
#TrackingRef '- Compound1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H51 Cr2 Mn3 N22 O8'
_chemical_formula_weight         1501.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbam

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

_cell_length_a                   16.7961(4)
_cell_length_b                   18.1575(4)
_cell_length_c                   11.6335(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3547.93(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8345
_exptl_absorpt_correction_T_max  0.8608
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33673
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         26.39
_reflns_number_total             3815
_reflns_number_gt                3380
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker,2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+53.8035P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00028(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3815
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0947
_refine_ls_wR_factor_ref         0.2279
_refine_ls_wR_factor_gt          0.2252
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_restrained_S_all      1.353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1980(5) 0.0977(4) 0.3211(7) 0.0255(16) Uani 1 1 d . . .
C2 C 0.1613(6) -0.0104(6) 0.5000 0.022(2) Uani 1 2 d S . .
C3 C 0.3129(6) 0.0631(6) 0.5000 0.026(3) Uani 1 2 d S . .
C4 C 0.2395(5) 0.2050(5) 0.5000 0.0129(19) Uani 1 2 d S . .
C5 C 0.0811(6) 0.1355(5) 0.5000 0.0152(19) Uani 1 2 d S . .
C6 C -0.1439(5) 0.2396(4) 0.2456(6) 0.0276(18) Uani 1 1 d . . .
H6 H -0.1709 0.2763 0.2858 0.033 Uiso 1 1 calc R . .
C7 C -0.1433(5) 0.2431(5) 0.1260(6) 0.0300(18) Uani 1 1 d . . .
H7 H -0.1691 0.2813 0.0878 0.036 Uiso 1 1 calc R . .
C8 C -0.1038(5) 0.1891(4) 0.0649(6) 0.0222(16) Uani 1 1 d . . .
C9 C -0.0673(7) 0.1344(6) 0.1275(8) 0.048(3) Uani 1 1 d . . .
H9 H -0.0399 0.0970 0.0898 0.058 Uiso 1 1 calc R . .
C10 C -0.0710(6) 0.1349(5) 0.2468(7) 0.044(3) Uani 1 1 d . . .
H10 H -0.0464 0.0971 0.2874 0.053 Uiso 1 1 calc R . .
C11 C 0.4565(8) 0.0454(7) 0.2444(9) 0.077(5) Uani 1 1 d . . .
H11 H 0.4244 0.0786 0.2839 0.093 Uiso 1 1 calc R . .
C12 C 0.4550(8) 0.0473(7) 0.1244(10) 0.079(5) Uani 1 1 d . . .
H12 H 0.4229 0.0813 0.0867 0.095 Uiso 1 1 calc R . .
C13 C 0.5000 0.0000 0.0631(10) 0.023(2) Uani 1 2 d S . .
C14 C 0.6140(11) 0.1969(6) 0.2440(9) 0.089(6) Uani 1 1 d . . .
H14 H 0.5865 0.2334 0.2838 0.106 Uiso 1 1 calc R . .
C15 C 0.6207(10) 0.2044(6) 0.1259(8) 0.076(5) Uani 1 1 d . . .
H15 H 0.5989 0.2451 0.0890 0.091 Uiso 1 1 calc R . .
C16 C 0.6594(4) 0.1515(4) 0.0642(6) 0.0228(16) Uani 1 1 d . . .
C17 C 0.6949(7) 0.0972(7) 0.1260(10) 0.067(4) Uani 1 1 d . . .
H17 H 0.7252 0.0615 0.0890 0.081 Uiso 1 1 calc R . .
C18 C 0.6859(6) 0.0952(7) 0.2449(10) 0.062(4) Uani 1 1 d . . .
H18 H 0.7117 0.0578 0.2849 0.075 Uiso 1 1 calc R . .
N1 N 0.1991(6) 0.0954(5) 0.2215(7) 0.050(2) Uani 1 1 d . . .
N2 N 0.1455(5) -0.0696(5) 0.5000 0.0189(18) Uani 1 2 d S . .
N3 N 0.3801(5) 0.0475(5) 0.5000 0.031(2) Uani 1 2 d S . .
N4 N 0.2730(5) 0.2612(4) 0.5000 0.0169(17) Uani 1 2 d S . .
N5 N 0.0175(5) 0.1570(5) 0.5000 0.0215(19) Uani 1 2 d S . .
N6 N -0.1084(4) 0.1872(3) 0.3049(5) 0.0221(13) Uani 1 1 d . . .
N7 N 0.5000 0.0000 0.3047(9) 0.025(2) Uani 1 2 d S . .
N8 N 0.6436(5) 0.1422(4) 0.3040(6) 0.0353(18) Uani 1 1 d . . .
O1 O -0.0638(5) 0.2989(4) 0.5000 0.033(2) Uani 1 2 d S . .
H1A H -0.0971 0.3351 0.5000 0.039 Uiso 1 2 d SR . .
H1B H -0.0189 0.3310 0.5334 0.039 Uiso 0.25 1 d PR . .
O2 O 0.5631(4) 0.1100(4) 0.5000 0.0250(17) Uani 1 2 d S . .
H2A H 0.5975 0.1268 0.4435 0.030 Uiso 1 1 d R . .
O1W O 0.2815(5) 0.0995(5) 0.0000 0.033(2) Uani 1 2 d S . .
H1WA H 0.2443 0.1031 0.0625 0.040 Uiso 1 1 d R . .
O2W O 0.0929(8) 0.0499(10) 0.0000 0.097(5) Uani 1 2 d S . .
Cr1 Cr 0.19640(9) 0.09904(8) 0.5000 0.0123(4) Uani 1 2 d S . .
Mn1 Mn -0.10974(8) 0.18434(8) 0.5000 0.0111(4) Uani 1 2 d S . .
Mn2 Mn 0.5000 0.0000 0.5000 0.0181(5) Uani 1 4 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.028(4) 0.024(4) 0.024(4) 0.002(3) 0.009(4) -0.006(3)
C2 0.010(5) 0.022(6) 0.034(6) 0.000 0.000 -0.002(4)
C3 0.015(5) 0.014(5) 0.049(8) 0.000 0.000 -0.002(4)
C4 0.012(4) 0.018(5) 0.008(4) 0.000 0.000 0.004(4)
C5 0.016(5) 0.016(5) 0.014(5) 0.000 0.000 0.001(4)
C6 0.040(5) 0.031(4) 0.011(3) 0.000(3) 0.001(3) 0.010(4)
C7 0.048(5) 0.036(4) 0.006(3) 0.004(3) -0.002(3) 0.011(4)
C8 0.027(4) 0.034(4) 0.006(4) -0.001(3) -0.001(3) 0.003(3)
C9 0.073(7) 0.054(6) 0.017(4) 0.002(4) 0.009(5) 0.043(5)
C10 0.070(7) 0.049(5) 0.012(4) 0.005(4) 0.006(4) 0.036(5)
C11 0.100(9) 0.099(9) 0.034(6) -0.039(6) -0.042(6) 0.083(8)
C12 0.102(10) 0.098(9) 0.037(6) -0.035(6) -0.041(7) 0.077(9)
C13 0.020(5) 0.022(5) 0.027(6) 0.000 0.000 -0.007(4)
C14 0.197(17) 0.049(7) 0.020(5) -0.007(5) 0.004(8) 0.056(9)
C15 0.167(14) 0.048(6) 0.013(4) -0.006(4) 0.000(7) 0.055(8)
C16 0.024(4) 0.026(4) 0.018(4) 0.001(3) 0.000(3) -0.008(3)
C17 0.068(7) 0.081(8) 0.053(7) 0.041(6) 0.048(6) 0.046(7)
C18 0.046(6) 0.090(9) 0.051(7) 0.051(7) 0.021(5) 0.026(6)
N1 0.072(6) 0.056(5) 0.023(4) 0.005(4) 0.016(4) -0.009(5)
N2 0.022(4) 0.016(4) 0.019(4) 0.000 0.000 0.000(4)
N3 0.014(4) 0.013(4) 0.066(8) 0.000 0.000 0.003(3)
N4 0.014(4) 0.014(4) 0.023(5) 0.000 0.000 0.000(3)
N5 0.012(4) 0.020(4) 0.033(5) 0.000 0.000 -0.004(3)
N6 0.026(3) 0.029(3) 0.011(3) 0.000(3) 0.001(3) 0.001(3)
N7 0.025(5) 0.021(4) 0.029(5) 0.000 0.000 -0.001(4)
N8 0.047(4) 0.039(4) 0.020(4) 0.009(3) -0.007(3) -0.016(4)
O1 0.019(4) 0.014(4) 0.065(6) 0.000 0.000 -0.003(3)
O2 0.016(4) 0.016(4) 0.043(5) 0.000 0.000 0.005(3)
O1W 0.033(5) 0.052(5) 0.015(4) 0.000 0.000 0.003(4)
O2W 0.065(9) 0.178(16) 0.047(8) 0.000 0.000 -0.004(10)
Cr1 0.0093(7) 0.0107(7) 0.0168(8) 0.000 0.000 -0.0005(6)
Mn1 0.0114(7) 0.0117(7) 0.0102(7) 0.000 0.000 0.0007(5)
Mn2 0.0106(10) 0.0157(10) 0.0281(13) 0.000 0.000 0.0037(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.159(11) . ?
C1 Cr1 2.082(8) . ?
C2 N2 1.108(13) . ?
C2 Cr1 2.073(11) . ?
C3 N3 1.165(14) . ?
C3 Cr1 2.062(11) . ?
C4 N4 1.166(13) . ?
C4 Cr1 2.055(10) . ?
C5 N5 1.137(13) . ?
C5 Cr1 2.047(10) . ?
C6 N6 1.319(10) . ?
C6 C7 1.393(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(11) . ?
C8 C8 1.509(13) 6 ?
C9 C10 1.390(12) . ?
C9 H9 0.9300 . ?
C10 N6 1.324(10) . ?
C10 H10 0.9300 . ?
C11 N7 1.306(11) . ?
C11 C12 1.396(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.349(12) . ?
C12 H12 0.9300 . ?
C13 C12 1.349(12) 2_655 ?
C13 C13 1.47(2) 5_655 ?
C14 N8 1.312(13) . ?
C14 C15 1.385(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(13) . ?
C16 C16 1.494(15) 6 ?
C17 C18 1.392(15) . ?
C17 H17 0.9300 . ?
C18 N8 1.305(14) . ?
C18 H18 0.9300 . ?
N2 Mn1 2.168(9) 5_556 ?
N3 Mn2 2.190(9) . ?
N4 Mn1 2.203(8) 3_556 ?
N5 Mn1 2.194(8) . ?
N6 Mn1 2.270(6) . ?
N7 C11 1.306(11) 2_655 ?
N7 Mn2 2.272(10) . ?
O1 Mn1 2.218(7) . ?
O1 H1A 0.8640 . ?
O1 H1B 1.0299 . ?
O2 Mn2 2.261(7) . ?
O2 H2A 0.9262 . ?
O1W H1WA 0.9599 . ?
Cr1 C1 2.082(8) 6_556 ?
Mn1 N2 2.168(9) 5_556 ?
Mn1 N4 2.203(8) 3_456 ?
Mn1 N6 2.270(6) 6_556 ?
Mn2 N3 2.190(9) 5_656 ?
Mn2 O2 2.261(7) 5_656 ?
Mn2 N7 2.272(10) 5_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Cr1 178.7(8) . . ?
N2 C2 Cr1 177.4(9) . . ?
N3 C3 Cr1 175.6(9) . . ?
N4 C4 Cr1 171.8(8) . . ?
N5 C5 Cr1 178.8(9) . . ?
N6 C6 C7 123.5(8) . . ?
N6 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
C8 C7 C6 119.1(7) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 117.0(7) . . ?
C9 C8 C8 122.0(5) . 6 ?
C7 C8 C8 121.0(4) . 6 ?
C8 C9 C10 120.3(8) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N6 C10 C9 122.4(8) . . ?
N6 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N7 C11 C12 124.3(10) . . ?
N7 C11 H11 117.9 . . ?
C12 C11 H11 117.9 . . ?
C13 C12 C11 120.2(10) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C12 116.1(13) 2_655 . ?
C12 C13 C13 121.9(6) 2_655 5_655 ?
C12 C13 C13 121.9(6) . 5_655 ?
N8 C14 C15 124.8(11) . . ?
N8 C14 H14 117.6 . . ?
C15 C14 H14 117.6 . . ?
C16 C15 C14 119.4(10) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 116.2(8) . . ?
C17 C16 C16 122.0(6) . 6 ?
C15 C16 C16 121.8(5) . 6 ?
C16 C17 C18 119.8(10) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
N8 C18 C17 124.4(10) . . ?
N8 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
C2 N2 Mn1 177.8(9) . 5_556 ?
C3 N3 Mn2 170.9(8) . . ?
C4 N4 Mn1 145.5(7) . 3_556 ?
C5 N5 Mn1 173.0(8) . . ?
C6 N6 C10 117.7(7) . . ?
C6 N6 Mn1 122.3(5) . . ?
C10 N6 Mn1 119.9(5) . . ?
C11 N7 C11 114.9(12) . 2_655 ?
C11 N7 Mn2 122.5(6) . . ?
C11 N7 Mn2 122.5(6) 2_655 . ?
C18 N8 C14 114.9(9) . . ?
Mn1 O1 H1A 119.3 . . ?
Mn1 O1 H1B 141.8 . . ?
H1A O1 H1B 92.5 . . ?
Mn2 O2 H2A 125.6 . . ?
C5 Cr1 C4 91.7(4) . . ?
C5 Cr1 C3 179.5(4) . . ?
C4 Cr1 C3 87.8(4) . . ?
C5 Cr1 C2 92.4(4) . . ?
C4 Cr1 C2 175.9(4) . . ?
C3 Cr1 C2 88.1(4) . . ?
C5 Cr1 C1 90.9(2) . 6_556 ?
C4 Cr1 C1 90.4(2) . 6_556 ?
C3 Cr1 C1 89.1(2) . 6_556 ?
C2 Cr1 C1 89.5(2) . 6_556 ?
C5 Cr1 C1 90.9(2) . . ?
C4 Cr1 C1 90.4(2) . . ?
C3 Cr1 C1 89.1(2) . . ?
C2 Cr1 C1 89.5(2) . . ?
C1 Cr1 C1 178.0(5) 6_556 . ?
N2 Mn1 N5 93.0(3) 5_556 . ?
N2 Mn1 N4 100.6(3) 5_556 3_456 ?
N5 Mn1 N4 166.4(3) . 3_456 ?
N2 Mn1 O1 175.7(3) 5_556 . ?
N5 Mn1 O1 82.7(3) . . ?
N4 Mn1 O1 83.7(3) 3_456 . ?
N2 Mn1 N6 91.40(17) 5_556 . ?
N5 Mn1 N6 89.75(17) . . ?
N4 Mn1 N6 89.92(17) 3_456 . ?
O1 Mn1 N6 88.59(17) . . ?
N2 Mn1 N6 91.40(17) 5_556 6_556 ?
N5 Mn1 N6 89.75(17) . 6_556 ?
N4 Mn1 N6 89.92(17) 3_456 6_556 ?
O1 Mn1 N6 88.59(17) . 6_556 ?
N6 Mn1 N6 177.2(3) . 6_556 ?
N3 Mn2 N3 180.000(1) 5_656 . ?
N3 Mn2 O2 85.3(3) 5_656 . ?
N3 Mn2 O2 94.7(3) . . ?
N3 Mn2 O2 94.7(3) 5_656 5_656 ?
N3 Mn2 O2 85.3(3) . 5_656 ?
O2 Mn2 O2 180.0(4) . 5_656 ?
N3 Mn2 N7 90.0 5_656 . ?
N3 Mn2 N7 90.0 . . ?
O2 Mn2 N7 90.000(1) . . ?
O2 Mn2 N7 90.000(1) 5_656 . ?
N3 Mn2 N7 90.0 5_656 5_656 ?
N3 Mn2 N7 90.0 . 5_656 ?
O2 Mn2 N7 90.000(1) . 5_656 ?
O2 Mn2 N7 90.000(1) 5_656 5_656 ?
N7 Mn2 N7 180.000(2) . 5_656 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.917
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.146