data_2005src1099
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C34 H38 Br Fe N2 P Pd'
_chemical_formula_sum
 'C34 H38 Br Fe N2 P Pd'
_chemical_formula_weight          747.79
 
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'
 'P'  'P'   0.1023   0.0942
 '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'
 'Br'  'Br'  -0.2901   2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pd'  'Pd'  -0.9988   1.0072
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    9.9069(3)
_cell_length_b                    12.5182(4)
_cell_length_c                    15.4402(4)
_cell_angle_alpha                 102.122(2)
_cell_angle_beta                  94.763(2)
_cell_angle_gamma                 101.8130(10)
_cell_volume                      1816.54(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     7845
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.1
 
_exptl_crystal_description        plate
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.08
_exptl_crystal_size_mid           0.03
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.367
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              756
_exptl_absorpt_coefficient_mu     2.060
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8525
_exptl_absorpt_correction_T_max   0.9797
_exptl_absorpt_process_details    'SADABS V2.10 (Sheldrick, G.M., 2003)'
 
_exptl_special_details
;
 ?
;
 
_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 KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          none
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         negligible
_diffrn_reflns_number             36847
_diffrn_reflns_av_R_equivalents   0.0835
_diffrn_reflns_av_sigmaI/netI     0.0762
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.37
_diffrn_reflns_theta_max          27.24
_reflns_number_total              8024
_reflns_number_gt                 6084
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        'DENZO, COLLECT'
_computing_data_reduction         'DENZO, COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0795P)²+8.4229P] 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          8024
_refine_ls_number_parameters      365
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0919
_refine_ls_R_factor_gt            0.0644
_refine_ls_wR_factor_ref          0.1712
_refine_ls_wR_factor_gt           0.1584
_refine_ls_goodness_of_fit_ref    1.024
_refine_ls_restrained_S_all       1.024
_refine_ls_shift/su_max           0.008
_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 0.5114(6) 0.0464(5) 0.3156(4) 0.0233(12) Uani 1 1 d . . .
C2 C 0.4274(6) 0.1009(6) 0.3693(4) 0.0275(13) Uani 1 1 d . . .
H2 H 0.4683 0.1598 0.4200 0.033 Uiso 1 1 calc R . .
C3 C 0.2821(7) 0.0682(6) 0.3478(5) 0.0364(16) Uani 1 1 d . . .
H3 H 0.2250 0.1053 0.3841 0.044 Uiso 1 1 calc R . .
C4 C 0.2220(6) -0.0167(6) 0.2752(5) 0.0323(15) Uani 1 1 d . . .
H4 H 0.1236 -0.0388 0.2617 0.039 Uiso 1 1 calc R . .
C5 C 0.3042(7) -0.0702(6) 0.2214(4) 0.0315(14) Uani 1 1 d . . .
H5 H 0.2621 -0.1285 0.1707 0.038 Uiso 1 1 calc R . .
C6 C 0.4464(6) -0.0397(5) 0.2408(4) 0.0257(13) Uani 1 1 d . . .
H6 H 0.5018 -0.0773 0.2033 0.031 Uiso 1 1 calc R . .
C7 C 0.7359(6) -0.0454(5) 0.3725(4) 0.0249(13) Uani 1 1 d . . .
C8 C 0.8738(6) -0.0485(5) 0.3944(4) 0.0260(13) Uani 1 1 d . . .
H8 H 0.9460 0.0123 0.3900 0.031 Uiso 1 1 calc R . .
C9 C 0.9080(7) -0.1398(6) 0.4228(4) 0.0299(14) Uani 1 1 d . . .
H9 H 1.0027 -0.1407 0.4375 0.036 Uiso 1 1 calc R . .
C10 C 0.8031(8) -0.2291(6) 0.4296(4) 0.0341(15) Uani 1 1 d . . .
H10 H 0.8254 -0.2906 0.4501 0.041 Uiso 1 1 calc R . .
C11 C 0.6644(7) -0.2274(6) 0.4059(5) 0.0335(15) Uani 1 1 d . . .
H11 H 0.5925 -0.2893 0.4087 0.040 Uiso 1 1 calc R . .
C12 C 0.6307(7) -0.1378(5) 0.3786(4) 0.0293(14) Uani 1 1 d . . .
H12 H 0.5358 -0.1377 0.3637 0.035 Uiso 1 1 calc R . .
C13 C 0.7536(6) 0.1822(5) 0.4421(4) 0.0251(13) Uani 1 1 d . . .
C14 C 0.8539(7) 0.2789(6) 0.4473(4) 0.0293(14) Uani 1 1 d . . .
H14 H 0.8923 0.2926 0.3953 0.035 Uiso 1 1 calc R . .
C15 C 0.8995(7) 0.3576(5) 0.5302(4) 0.0303(14) Uani 1 1 d . . .
H15 H 0.9683 0.4241 0.5337 0.036 Uiso 1 1 calc R . .
C16 C 0.8440(7) 0.3378(6) 0.6056(4) 0.0322(14) Uani 1 1 d . . .
H16 H 0.8726 0.3911 0.6612 0.039 Uiso 1 1 calc R . .
C17 C 0.7452(7) 0.2387(6) 0.5996(4) 0.0332(15) Uani 1 1 d . . .
H17 H 0.7065 0.2247 0.6516 0.040 Uiso 1 1 calc R . .
C18 C 0.7034(6) 0.1618(6) 0.5206(4) 0.0268(13) Uani 1 1 d . . .
H18 H 0.6393 0.0933 0.5187 0.032 Uiso 1 1 calc R . .
C19 C 0.7498(6) 0.2632(5) 0.2329(4) 0.0209(12) Uani 1 1 d . . .
C20 C 0.6674(6) 0.3290(5) 0.2824(4) 0.0267(13) Uani 1 1 d . . .
H20 H 0.6203 0.3106 0.3303 0.032 Uiso 1 1 calc R . .
C21 C 0.6669(7) 0.4269(5) 0.2488(4) 0.0272(13) Uani 1 1 d . . .
H21 H 0.6216 0.4850 0.2713 0.033 Uiso 1 1 calc R . .
C22 C 0.7467(6) 0.4226(5) 0.1749(4) 0.0234(12) Uani 1 1 d . . .
C23 C 0.7980(6) 0.3220(5) 0.1657(4) 0.0216(12) Uani 1 1 d . . .
C24 C 0.4705(7) 0.1350(6) 0.0787(5) 0.0378(16) Uani 1 1 d . . .
H24 H 0.4952 0.0650 0.0754 0.045 Uiso 1 1 calc R . .
C25 C 0.3915(7) 0.1840(6) 0.1424(5) 0.0394(17) Uani 1 1 d . . .
H25 H 0.3539 0.1531 0.1888 0.047 Uiso 1 1 calc R . .
C26 C 0.3794(7) 0.2898(7) 0.1226(5) 0.0416(18) Uani 1 1 d . . .
H26 H 0.3321 0.3415 0.1540 0.050 Uiso 1 1 calc R . .
C27 C 0.4508(7) 0.3028(7) 0.0481(5) 0.0392(17) Uani 1 1 d . . .
H27 H 0.4597 0.3650 0.0211 0.047 Uiso 1 1 calc R . .
C28 C 0.5064(7) 0.2075(6) 0.0211(5) 0.0380(16) Uani 1 1 d . . .
H28 H 0.5587 0.1945 -0.0274 0.046 Uiso 1 1 calc R . .
C29 C 0.8958(6) 0.2815(5) 0.1059(4) 0.0246(13) Uani 1 1 d . . .
H29A H 0.9913 0.3274 0.1273 0.030 Uiso 1 1 calc R . .
H29B H 0.8691 0.2888 0.0446 0.030 Uiso 1 1 calc R . .
C30 C 0.8136(7) 0.0881(6) 0.0204(4) 0.0308(14) Uani 1 1 d . . .
H30A H 0.8608 0.1063 -0.0297 0.046 Uiso 1 1 calc R . .
H30B H 0.7191 0.1004 0.0138 0.046 Uiso 1 1 calc R . .
H30C H 0.8091 0.0094 0.0210 0.046 Uiso 1 1 calc R . .
C31 C 1.0359(6) 0.1442(6) 0.1108(5) 0.0303(14) Uani 1 1 d . . .
H31A H 1.0337 0.0650 0.1086 0.045 Uiso 1 1 calc R . .
H31B H 1.0896 0.1908 0.1670 0.045 Uiso 1 1 calc R . .
H31C H 1.0795 0.1656 0.0604 0.045 Uiso 1 1 calc R . .
C32 C 0.7592(6) 0.4992(5) 0.1112(4) 0.0239(12) Uani 1 1 d . . .
H32A H 0.7602 0.4544 0.0503 0.029 Uiso 1 1 calc R . .
H32B H 0.6764 0.5320 0.1098 0.029 Uiso 1 1 calc R . .
C33 C 0.8930(7) 0.6579(5) 0.0640(4) 0.0312(14) Uani 1 1 d . . .
H33A H 0.8130 0.6926 0.0627 0.047 Uiso 1 1 calc R . .
H33B H 0.8906 0.6072 0.0058 0.047 Uiso 1 1 calc R . .
H33C H 0.9792 0.7165 0.0768 0.047 Uiso 1 1 calc R . .
C34 C 0.8913(8) 0.6669(6) 0.2250(4) 0.0327(15) Uani 1 1 d . . .
H34A H 0.8113 0.7017 0.2247 0.049 Uiso 1 1 calc R . .
H34B H 0.9775 0.7255 0.2385 0.049 Uiso 1 1 calc R . .
H34C H 0.8877 0.6228 0.2705 0.049 Uiso 1 1 calc R . .
N1 N 0.8917(5) 0.1610(4) 0.1053(3) 0.0225(10) Uani 1 1 d . . .
N2 N 0.8873(6) 0.5922(4) 0.1358(3) 0.0262(11) Uani 1 1 d . . .
P1 P 0.69970(15) 0.07714(13) 0.33675(10) 0.0212(3) Uani 1 1 d . . .
Fe1 Fe 0.58470(9) 0.28721(7) 0.15117(6) 0.0240(2) Uani 1 1 d . . .
Br1 Br 0.82801(9) -0.08039(7) 0.16774(5) 0.0476(2) Uani 1 1 d . . .
Pd1 Pd 0.79472(4) 0.11322(4) 0.21662(3) 0.01924(14) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 C2 1.398(8) . ?
C1 C6 1.407(9) . ?
C1 P1 1.813(6) . ?
C2 C3 1.404(9) . ?
C3 C4 1.368(10) . ?
C4 C5 1.379(10) . ?
C5 C6 1.372(9) . ?
C7 C8 1.391(9) . ?
C7 C12 1.415(9) . ?
C7 P1 1.826(6) . ?
C8 C9 1.399(9) . ?
C9 C10 1.390(10) . ?
C10 C11 1.398(10) . ?
C11 C12 1.369(9) . ?
C13 C14 1.383(9) . ?
C13 C18 1.401(8) . ?
C13 P1 1.825(7) . ?
C14 C15 1.416(10) . ?
C15 C16 1.375(9) . ?
C16 C17 1.395(10) . ?
C17 C18 1.358(10) . ?
C19 C20 1.430(8) . ?
C19 C23 1.452(7) . ?
C19 Pd1 1.987(6) . ?
C19 Fe1 2.092(6) . ?
C20 C21 1.429(8) . ?
C20 Fe1 2.038(6) . ?
C21 C22 1.439(8) . ?
C21 Fe1 2.025(7) . ?
C22 C23 1.436(8) . ?
C22 C32 1.507(8) . ?
C22 Fe1 2.027(6) . ?
C23 C29 1.483(7) . ?
C23 Fe1 2.051(6) . ?
C24 C28 1.414(10) . ?
C24 C25 1.424(11) . ?
C24 Fe1 2.043(7) . ?
C25 C26 1.446(10) . ?
C25 Fe1 2.055(7) . ?
C26 C27 1.420(10) . ?
C26 Fe1 2.053(7) . ?
C27 C28 1.414(11) . ?
C27 Fe1 2.053(7) . ?
C28 Fe1 2.053(7) . ?
C29 N1 1.499(7) . ?
C30 N1 1.480(8) . ?
C31 N1 1.484(7) . ?
C32 N2 1.497(8) . ?
C33 N2 1.512(7) . ?
C34 N2 1.485(8) . ?
N1 Pd1 2.169(5) . ?
P1 Pd1 2.2357(15) . ?
Br1 Pd1 2.4805(9) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C2 C1 C6 118.3(6) . . ?
C2 C1 P1 124.5(5) . . ?
C6 C1 P1 117.2(4) . . ?
C1 C2 C3 119.6(6) . . ?
C4 C3 C2 120.7(6) . . ?
C3 C4 C5 120.0(6) . . ?
C6 C5 C4 120.4(6) . . ?
C5 C6 C1 120.9(6) . . ?
C8 C7 C12 118.2(6) . . ?
C8 C7 P1 118.5(5) . . ?
C12 C7 P1 123.3(5) . . ?
C7 C8 C9 121.0(6) . . ?
C10 C9 C8 119.9(6) . . ?
C9 C10 C11 119.2(6) . . ?
C12 C11 C10 120.9(6) . . ?
C11 C12 C7 120.7(6) . . ?
C14 C13 C18 118.7(6) . . ?
C14 C13 P1 120.5(5) . . ?
C18 C13 P1 120.5(5) . . ?
C13 C14 C15 120.1(6) . . ?
C16 C15 C14 119.9(6) . . ?
C15 C16 C17 119.2(6) . . ?
C18 C17 C16 121.0(6) . . ?
C17 C18 C13 120.9(6) . . ?
C20 C19 C23 106.0(5) . . ?
C20 C19 Pd1 140.5(4) . . ?
C23 C19 Pd1 112.7(4) . . ?
C20 C19 Fe1 67.7(3) . . ?
C23 C19 Fe1 68.0(3) . . ?
Pd1 C19 Fe1 120.4(3) . . ?
C19 C20 C21 109.5(5) . . ?
C19 C20 Fe1 71.8(3) . . ?
C21 C20 Fe1 68.9(4) . . ?
C20 C21 C22 108.2(5) . . ?
C20 C21 Fe1 69.9(4) . . ?
C22 C21 Fe1 69.3(4) . . ?
C23 C22 C21 106.8(5) . . ?
C23 C22 C32 125.6(5) . . ?
C21 C22 C32 127.1(5) . . ?
C23 C22 Fe1 70.3(3) . . ?
C21 C22 Fe1 69.1(4) . . ?
C32 C22 Fe1 119.6(4) . . ?
C22 C23 C19 109.4(5) . . ?
C22 C23 C29 129.5(5) . . ?
C19 C23 C29 120.8(5) . . ?
C22 C23 Fe1 68.5(3) . . ?
C19 C23 Fe1 71.0(3) . . ?
C29 C23 Fe1 131.2(5) . . ?
C28 C24 C25 109.0(6) . . ?
C28 C24 Fe1 70.2(4) . . ?
C25 C24 Fe1 70.1(4) . . ?
C24 C25 C26 106.6(6) . . ?
C24 C25 Fe1 69.2(4) . . ?
C26 C25 Fe1 69.3(4) . . ?
C27 C26 C25 107.9(7) . . ?
C27 C26 Fe1 69.8(4) . . ?
C25 C26 Fe1 69.5(4) . . ?
C28 C27 C26 108.4(6) . . ?
C28 C27 Fe1 69.8(4) . . ?
C26 C27 Fe1 69.8(4) . . ?
C27 C28 C24 108.1(7) . . ?
C27 C28 Fe1 69.9(4) . . ?
C24 C28 Fe1 69.4(4) . . ?
C23 C29 N1 109.3(4) . . ?
N2 C32 C22 113.1(5) . . ?
C30 N1 C31 107.8(5) . . ?
C30 N1 C29 109.8(5) . . ?
C31 N1 C29 109.1(5) . . ?
C30 N1 Pd1 109.4(4) . . ?
C31 N1 Pd1 109.6(4) . . ?
C29 N1 Pd1 111.1(3) . . ?
C34 N2 C32 112.6(5) . . ?
C34 N2 C33 110.8(5) . . ?
C32 N2 C33 108.0(5) . . ?
C1 P1 C13 107.6(3) . . ?
C1 P1 C7 103.7(3) . . ?
C13 P1 C7 99.6(3) . . ?
C1 P1 Pd1 111.09(19) . . ?
C13 P1 Pd1 117.9(2) . . ?
C7 P1 Pd1 115.45(18) . . ?
C21 Fe1 C22 41.6(2) . . ?
C21 Fe1 C20 41.2(2) . . ?
C22 Fe1 C20 69.7(2) . . ?
C21 Fe1 C24 164.5(3) . . ?
C22 Fe1 C24 153.5(3) . . ?
C20 Fe1 C24 127.8(3) . . ?
C21 Fe1 C23 69.0(2) . . ?
C22 Fe1 C23 41.2(2) . . ?
C20 Fe1 C23 68.5(2) . . ?
C24 Fe1 C23 120.6(3) . . ?
C21 Fe1 C28 152.1(3) . . ?
C22 Fe1 C28 118.6(3) . . ?
C20 Fe1 C28 166.3(3) . . ?
C24 Fe1 C28 40.4(3) . . ?
C23 Fe1 C28 109.8(3) . . ?
C21 Fe1 C26 105.4(3) . . ?
C22 Fe1 C26 125.2(3) . . ?
C20 Fe1 C26 117.4(3) . . ?
C24 Fe1 C26 68.4(3) . . ?
C23 Fe1 C26 164.6(3) . . ?
C28 Fe1 C26 68.1(3) . . ?
C21 Fe1 C27 117.2(3) . . ?
C22 Fe1 C27 106.5(3) . . ?
C20 Fe1 C27 151.5(3) . . ?
C24 Fe1 C27 68.0(3) . . ?
C23 Fe1 C27 128.1(3) . . ?
C28 Fe1 C27 40.3(3) . . ?
C26 Fe1 C27 40.5(3) . . ?
C21 Fe1 C25 125.5(3) . . ?
C22 Fe1 C25 163.7(3) . . ?
C20 Fe1 C25 106.7(3) . . ?
C24 Fe1 C25 40.7(3) . . ?
C23 Fe1 C25 153.6(3) . . ?
C28 Fe1 C25 68.5(3) . . ?
C26 Fe1 C25 41.2(3) . . ?
C27 Fe1 C25 68.7(3) . . ?
C21 Fe1 C19 69.1(2) . . ?
C22 Fe1 C19 69.8(2) . . ?
C20 Fe1 C19 40.5(2) . . ?
C24 Fe1 C19 109.4(3) . . ?
C23 Fe1 C19 41.0(2) . . ?
C28 Fe1 C19 129.4(3) . . ?
C26 Fe1 C19 152.0(3) . . ?
C27 Fe1 C19 166.7(3) . . ?
C25 Fe1 C19 118.4(3) . . ?
C19 Pd1 N1 83.2(2) . . ?
C19 Pd1 P1 93.37(16) . . ?
N1 Pd1 P1 175.81(14) . . ?
C19 Pd1 Br1 169.33(17) . . ?
N1 Pd1 Br1 90.77(13) . . ?
P1 Pd1 Br1 92.99(4) . . ?
 
_diffrn_measured_fraction_theta_max    0.986
_diffrn_reflns_theta_full              27.24
_diffrn_measured_fraction_theta_full   0.986
_refine_diff_density_max    0.788
_refine_diff_density_min   -1.794
_refine_diff_density_rms    0.153
