data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. I. Butler
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C19 H29 Cl6 Fe I N2'
_chemical_formula_weight          680.89
 
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'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I'  'I'  -0.4742   1.8119
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
_symmetry_space_group_name_hall   '-P 2ybc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    13.853(4)
_cell_length_b                    12.661(4)
_cell_length_c                    16.390(4)
_cell_angle_alpha                 90.000
_cell_angle_beta                  105.906(2)
_cell_angle_gamma                 90.000
_cell_volume                      2764.6(14)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     6167
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             Yellow
_exptl_crystal_size_max           0.10
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.636
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1352
_exptl_absorpt_coefficient_mu     2.252
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8062
_exptl_absorpt_correction_T_max   0.9563
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             20925
_diffrn_reflns_av_R_equivalents   0.0944
_diffrn_reflns_av_sigmaI/netI     0.0903
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.06
_diffrn_reflns_theta_max          25.03
_reflns_number_total              4818
_reflns_number_gt                 3199
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_computing_publication_material   ? 
 
_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)+(0.0847P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4818
_refine_ls_number_parameters      267
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1014
_refine_ls_R_factor_gt            0.0563
_refine_ls_wR_factor_ref          0.1527
_refine_ls_wR_factor_gt           0.1323
_refine_ls_goodness_of_fit_ref    0.993
_refine_ls_restrained_S_all       0.993
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
I1 I 0.59710(4) -0.05986(4) 0.72047(3) 0.02899(18) Uani 1 1 d . . .
Fe1 Fe 0.21834(8) 0.03193(9) 0.70833(6) 0.0297(3) Uani 1 1 d . . .
Cl4 Cl 0.56147(16) 0.23208(18) 0.86718(13) 0.0418(5) Uani 1 1 d . . .
Cl1 Cl 0.8673(2) -0.0561(2) 0.6417(2) 0.0692(8) Uani 1 1 d . . .
Cl2 Cl 0.7634(2) 0.1405(2) 0.59218(16) 0.0649(7) Uani 1 1 d . . .
Cl6 Cl 0.6814(3) 0.0949(3) 0.99718(17) 0.0873(11) Uani 1 1 d . . .
Cl5 Cl 0.7660(2) 0.1889(2) 0.8724(2) 0.0740(9) Uani 1 1 d . . .
Cl3 Cl 0.9252(2) 0.1298(3) 0.7443(2) 0.0827(10) Uani 1 1 d . . .
C3 C 0.1065(6) 0.0579(7) 0.5981(5) 0.0346(18) Uani 1 1 d . . .
H3 H 0.0364 0.0616 0.5918 0.042 Uiso 1 1 calc R . .
N1 N 0.4138(5) 0.2030(5) 0.5790(4) 0.0284(14) Uani 1 1 d . . .
N2 N 0.1254(5) 0.3192(6) 0.5545(5) 0.0406(18) Uani 1 1 d . . .
C9 C 0.2961(7) 0.0864(10) 0.8234(5) 0.054(3) Uani 1 1 d . . .
H9 H 0.3362 0.1485 0.8331 0.064 Uiso 1 1 calc R . .
C8 C 0.3307(8) -0.0110(11) 0.8120(6) 0.062(3) Uani 1 1 d . . .
H8 H 0.3975 -0.0281 0.8122 0.075 Uiso 1 1 calc R . .
C2 C 0.1749(5) 0.1435(6) 0.6169(4) 0.0257(16) Uani 1 1 d . . .
C16 C 0.0319(7) 0.2845(8) 0.4940(6) 0.056(3) Uani 1 1 d . . .
H16A H 0.0384 0.2106 0.4786 0.085 Uiso 1 1 calc R . .
H16B H 0.0185 0.3285 0.4429 0.085 Uiso 1 1 calc R . .
H16C H -0.0237 0.2913 0.5199 0.085 Uiso 1 1 calc R . .
C5 C 0.2643(6) -0.0078(6) 0.6059(5) 0.0298(17) Uani 1 1 d . . .
H5 H 0.3173 -0.0555 0.6061 0.036 Uiso 1 1 calc R . .
C1 C 0.2732(5) 0.1051(6) 0.6212(4) 0.0247(16) Uani 1 1 d . . .
C15 C 0.1487(6) 0.2565(7) 0.6323(5) 0.0334(18) Uani 1 1 d . . .
H15A H 0.0900 0.2569 0.6558 0.040 Uiso 1 1 calc R . .
H15B H 0.2058 0.2891 0.6747 0.040 Uiso 1 1 calc R . .
C14 C 0.5168(6) 0.2434(7) 0.6208(6) 0.039(2) Uani 1 1 d . . .
H14A H 0.5604 0.1843 0.6462 0.059 Uiso 1 1 calc R . .
H14B H 0.5136 0.2941 0.6652 0.059 Uiso 1 1 calc R . .
H14C H 0.5440 0.2783 0.5785 0.059 Uiso 1 1 calc R . .
C7 C 0.2508(10) -0.0815(9) 0.7998(6) 0.067(3) Uani 1 1 d . . .
H7 H 0.2533 -0.1553 0.7903 0.080 Uiso 1 1 calc R . .
C13 C 0.4200(7) 0.1182(7) 0.5187(5) 0.039(2) Uani 1 1 d . . .
H13A H 0.4551 0.1446 0.4784 0.059 Uiso 1 1 calc R . .
H13B H 0.3521 0.0958 0.4877 0.059 Uiso 1 1 calc R . .
H13C H 0.4568 0.0580 0.5499 0.059 Uiso 1 1 calc R . .
C4 C 0.1611(6) -0.0335(7) 0.5905(5) 0.038(2) Uani 1 1 d . . .
H4 H 0.1332 -0.1020 0.5771 0.045 Uiso 1 1 calc R . .
C18 C 0.8243(6) 0.0609(8) 0.6775(6) 0.048(2) Uani 1 1 d . . .
H18 H 0.7757 0.0422 0.7104 0.058 Uiso 1 1 calc R . .
C11 C 0.3715(6) 0.1599(7) 0.6499(4) 0.0286(17) Uani 1 1 d . . .
H11A H 0.4210 0.1100 0.6847 0.034 Uiso 1 1 calc R . .
H11B H 0.3645 0.2194 0.6870 0.034 Uiso 1 1 calc R . .
C12 C 0.3511(7) 0.2913(8) 0.5347(6) 0.049(2) Uani 1 1 d . . .
H12A H 0.3810 0.3210 0.4921 0.073 Uiso 1 1 calc R . .
H12B H 0.3472 0.3461 0.5759 0.073 Uiso 1 1 calc R . .
H12C H 0.2834 0.2653 0.5068 0.073 Uiso 1 1 calc R . .
C17 C 0.1168(8) 0.4303(8) 0.5767(8) 0.063(3) Uani 1 1 d . . .
H17A H 0.0553 0.4403 0.5944 0.094 Uiso 1 1 calc R . .
H17B H 0.1142 0.4747 0.5271 0.094 Uiso 1 1 calc R . .
H17C H 0.1751 0.4501 0.6232 0.094 Uiso 1 1 calc R . .
C19 C 0.6565(7) 0.1354(7) 0.8935(5) 0.043(2) Uani 1 1 d . . .
H19 H 0.6343 0.0727 0.8558 0.052 Uiso 1 1 calc R . .
C6 C 0.1624(8) -0.0213(10) 0.8043(6) 0.060(3) Uani 1 1 d . . .
H6 H 0.0968 -0.0479 0.7985 0.073 Uiso 1 1 calc R . .
C10 C 0.1943(7) 0.0839(9) 0.8191(5) 0.047(2) Uani 1 1 d . . .
H10 H 0.1540 0.1425 0.8250 0.056 Uiso 1 1 calc R . .
 
 
_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
Fe1 C5 2.016(8) . ?
Fe1 C1 2.017(7) . ?
Fe1 C9 2.020(9) . ?
Fe1 C2 2.027(7) . ?
Fe1 C7 2.035(10) . ?
Fe1 C8 2.038(9) . ?
Fe1 C10 2.041(9) . ?
Fe1 C6 2.049(9) . ?
Fe1 C4 2.051(8) . ?
Fe1 C3 2.058(7) . ?
Cl4 C19 1.762(8) . ?
Cl1 C18 1.757(11) . ?
Cl2 C18 1.743(10) . ?
Cl6 C19 1.718(9) . ?
Cl5 C19 1.780(10) . ?
Cl3 C18 1.754(9) . ?
C3 C4 1.407(12) . ?
C3 C2 1.416(11) . ?
C3 H3 0.9500 . ?
N1 C13 1.477(10) . ?
N1 C12 1.479(11) . ?
N1 C14 1.494(10) . ?
N1 C11 1.537(9) . ?
N2 C15 1.460(10) . ?
N2 C17 1.465(13) . ?
N2 C16 1.466(11) . ?
C9 C8 1.354(16) . ?
C9 C10 1.393(13) . ?
C9 H9 0.9500 . ?
C8 C7 1.393(17) . ?
C8 H8 0.9500 . ?
C2 C1 1.430(11) . ?
C2 C15 1.514(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5 C4 1.419(11) . ?
C5 C1 1.451(11) . ?
C5 H5 0.9500 . ?
C1 C11 1.486(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 C6 1.461(16) . ?
C7 H7 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C4 H4 0.9500 . ?
C18 H18 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19 1.0000 . ?
C6 C10 1.403(16) . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
 
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
C5 Fe1 C1 42.2(3) . . ?
C5 Fe1 C9 130.8(4) . . ?
C1 Fe1 C9 107.3(3) . . ?
C5 Fe1 C2 69.9(3) . . ?
C1 Fe1 C2 41.4(3) . . ?
C9 Fe1 C2 115.2(4) . . ?
C5 Fe1 C7 112.4(4) . . ?
C1 Fe1 C7 142.7(4) . . ?
C9 Fe1 C7 66.4(5) . . ?
C2 Fe1 C7 175.6(4) . . ?
C5 Fe1 C8 106.5(4) . . ?
C1 Fe1 C8 111.3(4) . . ?
C9 Fe1 C8 39.0(5) . . ?
C2 Fe1 C8 143.7(4) . . ?
C7 Fe1 C8 40.0(5) . . ?
C5 Fe1 C10 170.6(4) . . ?
C1 Fe1 C10 131.8(4) . . ?
C9 Fe1 C10 40.1(4) . . ?
C2 Fe1 C10 110.2(4) . . ?
C7 Fe1 C10 68.2(4) . . ?
C8 Fe1 C10 67.5(4) . . ?
C5 Fe1 C6 146.1(4) . . ?
C1 Fe1 C6 171.8(4) . . ?
C9 Fe1 C6 67.2(4) . . ?
C2 Fe1 C6 134.3(4) . . ?
C7 Fe1 C6 41.9(5) . . ?
C8 Fe1 C6 68.6(4) . . ?
C10 Fe1 C6 40.1(4) . . ?
C5 Fe1 C4 40.8(3) . . ?
C1 Fe1 C4 69.0(3) . . ?
C9 Fe1 C4 170.7(4) . . ?
C2 Fe1 C4 68.0(3) . . ?
C7 Fe1 C4 111.0(4) . . ?
C8 Fe1 C4 133.4(5) . . ?
C10 Fe1 C4 148.5(4) . . ?
C6 Fe1 C4 117.4(4) . . ?
C5 Fe1 C3 69.0(3) . . ?
C1 Fe1 C3 69.1(3) . . ?
C9 Fe1 C3 147.7(4) . . ?
C2 Fe1 C3 40.6(3) . . ?
C7 Fe1 C3 136.1(5) . . ?
C8 Fe1 C3 173.3(5) . . ?
C10 Fe1 C3 117.5(4) . . ?
C6 Fe1 C3 112.0(4) . . ?
C4 Fe1 C3 40.1(3) . . ?
C4 C3 C2 107.8(7) . . ?
C4 C3 Fe1 69.7(5) . . ?
C2 C3 Fe1 68.5(4) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe1 C3 H3 127.2 . . ?
C13 N1 C12 110.8(7) . . ?
C13 N1 C14 109.4(6) . . ?
C12 N1 C14 109.0(7) . . ?
C13 N1 C11 110.6(6) . . ?
C12 N1 C11 110.2(6) . . ?
C14 N1 C11 106.8(6) . . ?
C15 N2 C17 108.6(8) . . ?
C15 N2 C16 111.8(7) . . ?
C17 N2 C16 109.8(7) . . ?
C8 C9 C10 111.3(10) . . ?
C8 C9 Fe1 71.2(6) . . ?
C10 C9 Fe1 70.8(5) . . ?
C8 C9 H9 124.3 . . ?
C10 C9 H9 124.3 . . ?
Fe1 C9 H9 125.2 . . ?
C9 C8 C7 107.8(10) . . ?
C9 C8 Fe1 69.8(5) . . ?
C7 C8 Fe1 69.9(6) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 125.8 . . ?
C3 C2 C1 108.7(7) . . ?
C3 C2 C15 125.7(7) . . ?
C1 C2 C15 125.6(6) . . ?
C3 C2 Fe1 70.9(4) . . ?
C1 C2 Fe1 68.9(4) . . ?
C15 C2 Fe1 124.9(5) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C5 C1 106.9(7) . . ?
C4 C5 Fe1 70.9(5) . . ?
C1 C5 Fe1 69.0(4) . . ?
C4 C5 H5 126.6 . . ?
C1 C5 H5 126.6 . . ?
Fe1 C5 H5 125.2 . . ?
C2 C1 C5 107.0(6) . . ?
C2 C1 C11 129.4(7) . . ?
C5 C1 C11 122.8(7) . . ?
C2 C1 Fe1 69.7(4) . . ?
C5 C1 Fe1 68.9(4) . . ?
C11 C1 Fe1 118.7(5) . . ?
N2 C15 C2 112.0(7) . . ?
N2 C15 H15A 109.2 . . ?
C2 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C2 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C7 C6 107.6(10) . . ?
C8 C7 Fe1 70.1(6) . . ?
C6 C7 Fe1 69.5(6) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 125.7 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C4 C5 109.6(7) . . ?
C3 C4 Fe1 70.3(5) . . ?
C5 C4 Fe1 68.3(4) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 H4 125.2 . . ?
Fe1 C4 H4 127.9 . . ?
Cl2 C18 Cl3 109.9(6) . . ?
Cl2 C18 Cl1 110.7(5) . . ?
Cl3 C18 Cl1 110.1(5) . . ?
Cl2 C18 H18 108.7 . . ?
Cl3 C18 H18 108.7 . . ?
Cl1 C18 H18 108.7 . . ?
C1 C11 N1 115.7(6) . . ?
C1 C11 H11A 108.4 . . ?
N1 C11 H11A 108.4 . . ?
C1 C11 H11B 108.4 . . ?
N1 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Cl6 C19 Cl4 112.6(5) . . ?
Cl6 C19 Cl5 110.8(5) . . ?
Cl4 C19 Cl5 107.9(5) . . ?
Cl6 C19 H19 108.5 . . ?
Cl4 C19 H19 108.5 . . ?
Cl5 C19 H19 108.5 . . ?
C10 C6 C7 106.0(9) . . ?
C10 C6 Fe1 69.7(5) . . ?
C7 C6 Fe1 68.5(5) . . ?
C10 C6 H6 127.0 . . ?
C7 C6 H6 127.0 . . ?
Fe1 C6 H6 126.3 . . ?
C9 C10 C6 107.3(10) . . ?
C9 C10 Fe1 69.1(5) . . ?
C6 C10 Fe1 70.2(5) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe1 C10 H10 125.9 . . ?
 
_diffrn_measured_fraction_theta_max    0.986
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.986
_refine_diff_density_max    2.832
_refine_diff_density_min   -1.118
_refine_diff_density_rms    0.154
