 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C27 H39 F6 N2 P'
_chemical_formula_weight          536.57
 
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'
 'F'  'F'   0.0171   0.0103
 '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'
 
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    P2(1)2(1)2(1)
_symmetry_space_group_name_hall   'P 2ac 2ab'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    8.5458(4)
_cell_length_b                    9.3820(5)
_cell_length_c                    38.281(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3069.3(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     9555
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        plate
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.60
_exptl_crystal_size_mid           0.35
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.161
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1136
_exptl_absorpt_coefficient_mu     0.143
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9191
_exptl_absorpt_correction_T_max   0.9886
_exptl_absorpt_process_details    'SORTAV (Blessing, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             16673
_diffrn_reflns_av_R_equivalents   0.0811
_diffrn_reflns_av_sigmaI/netI     0.0822
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -49
_diffrn_reflns_limit_l_max        49
_diffrn_reflns_theta_min          3.04
_diffrn_reflns_theta_max          27.47
_reflns_number_total              6241
_reflns_number_gt                 3316
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ?
_computing_publication_material   SHELXL-97
 
_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 > 2σ(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)+(0.1763P)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_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.3(2)
_refine_ls_number_reflns          6241
_refine_ls_number_parameters      327
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1560
_refine_ls_R_factor_gt            0.0910
_refine_ls_wR_factor_ref          0.2897
_refine_ls_wR_factor_gt           0.2445
_refine_ls_goodness_of_fit_ref    1.046
_refine_ls_restrained_S_all       1.046
_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
C17 C 0.9578(18) 0.6362(16) 0.6109(2) 0.231(6) Uani 1 1 d . . .
H17A H 1.0701 0.6521 0.6143 0.347 Uiso 1 1 calc R . .
H17B H 0.9195 0.5697 0.6287 0.347 Uiso 1 1 calc R . .
H17C H 0.9020 0.7270 0.6131 0.347 Uiso 1 1 calc R . .
C19 C 0.4530(17) 0.3398(11) 0.3384(2) 0.230(7) Uani 1 1 d . . .
H19 H 0.4024 0.2498 0.3399 0.276 Uiso 1 1 calc R . .
C20 C 0.4605(19) 0.3980(10) 0.3665(3) 0.239(8) Uani 1 1 d . . .
H20 H 0.5122 0.4875 0.3652 0.287 Uiso 1 1 calc R . .
C21 C 0.4089(19) 0.3639(16) 0.4021(3) 0.232(7) Uani 1 1 d . . .
H21 H 0.3195 0.3040 0.4031 0.278 Uiso 1 1 calc R . .
C22 C 0.4617(18) 0.3997(11) 0.4321(3) 0.206(6) Uani 1 1 d . . .
H22 H 0.5529 0.4576 0.4317 0.247 Uiso 1 1 calc R . .
C23 C 0.4050(14) 0.3661(14) 0.4657(3) 0.187(5) Uani 1 1 d . . .
H23 H 0.3040 0.3239 0.4663 0.224 Uiso 1 1 calc R . .
C24 C 0.472(2) 0.3847(13) 0.4964(3) 0.212(6) Uani 1 1 d . . .
H24 H 0.5723 0.4282 0.4962 0.254 Uiso 1 1 calc R . .
C25 C 0.4100(16) 0.3466(16) 0.5302(3) 0.201(5) Uani 1 1 d . . .
H25 H 0.3087 0.3051 0.5297 0.241 Uiso 1 1 calc R . .
C26 C 0.474(3) 0.3607(17) 0.5631(5) 0.273(9) Uani 1 1 d . . .
H26 H 0.5778 0.3973 0.5637 0.327 Uiso 1 1 calc R . .
C27 C 0.4102(19) 0.3297(18) 0.5948(3) 0.236(7) Uani 1 1 d . . .
H27A H 0.4100 0.4154 0.6094 0.354 Uiso 1 1 calc R . .
H27B H 0.4720 0.2550 0.6062 0.354 Uiso 1 1 calc R . .
H27C H 0.3026 0.2962 0.5916 0.354 Uiso 1 1 calc R . .
F5 F 0.0590(7) 0.7792(6) 0.23175(13) 0.176(2) Uani 1 1 d . . .
F6 F -0.1121(9) 0.5959(7) 0.17843(14) 0.227(4) Uani 1 1 d . . .
C1 C 0.7402(6) 0.5213(6) 0.30703(13) 0.0765(13) Uani 1 1 d . . .
H1 H 0.8101 0.4443 0.3111 0.092 Uiso 1 1 calc R . .
C2 C 0.6475(5) 0.7375(5) 0.29980(11) 0.0648(11) Uani 1 1 d . . .
C3 C 0.6260(7) 0.8839(5) 0.29635(14) 0.0767(13) Uani 1 1 d . . .
H3 H 0.7100 0.9494 0.2990 0.092 Uiso 1 1 calc R . .
C4 C 0.4768(7) 0.9285(5) 0.28883(14) 0.0805(14) Uani 1 1 d . . .
H4 H 0.4569 1.0275 0.2861 0.097 Uiso 1 1 calc R . .
C5 C 0.3536(6) 0.8320(6) 0.28515(14) 0.0855(15) Uani 1 1 d . . .
H5 H 0.2514 0.8673 0.2806 0.103 Uiso 1 1 calc R . .
C6 C 0.3752(5) 0.6910(7) 0.28787(12) 0.0777(13) Uani 1 1 d . . .
H6 H 0.2918 0.6256 0.2843 0.093 Uiso 1 1 calc R . .
C7 C 0.5275(5) 0.6442(4) 0.29623(11) 0.0642(10) Uani 1 1 d . . .
C8 C 0.9390(5) 0.7110(7) 0.31379(14) 0.0867(15) Uani 1 1 d . . .
H8A H 0.9611 0.7913 0.2977 0.104 Uiso 1 1 calc R . .
H8B H 1.0158 0.6347 0.3089 0.104 Uiso 1 1 calc R . .
C9 C 0.9600(8) 0.7600(8) 0.35010(17) 0.117(2) Uani 1 1 d . . .
H9A H 0.8910 0.8435 0.3537 0.141 Uiso 1 1 calc R . .
H9B H 1.0692 0.7941 0.3525 0.141 Uiso 1 1 calc R . .
C10 C 0.9297(8) 0.6580(7) 0.37889(16) 0.1062(19) Uani 1 1 d . . .
H10A H 0.8189 0.6279 0.3776 0.127 Uiso 1 1 calc R . .
H10B H 0.9950 0.5723 0.3751 0.127 Uiso 1 1 calc R . .
C11 C 0.9608(11) 0.7124(9) 0.41439(18) 0.137(3) Uani 1 1 d . . .
H11A H 0.8984 0.8003 0.4175 0.164 Uiso 1 1 calc R . .
H11B H 1.0724 0.7404 0.4155 0.164 Uiso 1 1 calc R . .
C12 C 0.9290(12) 0.6182(9) 0.44459(18) 0.140(3) Uani 1 1 d . . .
H12A H 0.9929 0.5310 0.4417 0.168 Uiso 1 1 calc R . .
H12B H 0.8179 0.5889 0.4434 0.168 Uiso 1 1 calc R . .
C13 C 0.9586(12) 0.6753(10) 0.4802(2) 0.147(3) Uani 1 1 d . . .
H13A H 1.0700 0.7042 0.4808 0.177 Uiso 1 1 calc R . .
H13B H 0.8963 0.7639 0.4822 0.177 Uiso 1 1 calc R . .
C14 C 0.9308(13) 0.5958(10) 0.51096(19) 0.150(3) Uani 1 1 d . . .
H14A H 0.9918 0.5065 0.5087 0.181 Uiso 1 1 calc R . .
H14B H 0.8191 0.5680 0.5105 0.181 Uiso 1 1 calc R . .
C15 C 0.9613(13) 0.6501(10) 0.5457(2) 0.157(3) Uani 1 1 d . . .
H15A H 1.0739 0.6745 0.5464 0.189 Uiso 1 1 calc R . .
H15B H 0.9035 0.7413 0.5475 0.189 Uiso 1 1 calc R . .
C16 C 0.9301(17) 0.5755(13) 0.5759(2) 0.193(5) Uani 1 1 d . . .
H16A H 0.9912 0.4860 0.5746 0.232 Uiso 1 1 calc R . .
H16B H 0.8184 0.5480 0.5750 0.232 Uiso 1 1 calc R . .
C18 C 0.5020(8) 0.3729(5) 0.30291(14) 0.0927(16) Uani 1 1 d . . .
H18A H 0.4085 0.3788 0.2877 0.111 Uiso 1 1 calc R . .
H18B H 0.5691 0.2949 0.2940 0.111 Uiso 1 1 calc R . .
N1 N 0.7805(4) 0.6567(4) 0.30665(10) 0.0694(10) Uani 1 1 d . . .
N2 N 0.5884(5) 0.5077(4) 0.30100(10) 0.0722(10) Uani 1 1 d . . .
F1 F -0.0015(7) 0.5538(5) 0.2276(2) 0.195(3) Uani 1 1 d . . .
F2 F 0.1294(6) 0.6741(7) 0.18546(16) 0.182(2) Uani 1 1 d . . .
F3 F -0.0541(6) 0.8203(5) 0.18153(14) 0.1592(19) Uani 1 1 d . . .
F4 F -0.1890(4) 0.6993(6) 0.22452(12) 0.1468(16) Uani 1 1 d . . .
P1 P -0.03023(15) 0.68755(14) 0.20508(4) 0.0753(4) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C17 C16 1.476(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C20 1.206(11) . ?
C19 C18 1.457(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.470(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.279(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.409(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.317(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.444(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.38(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.362(19) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
F5 P1 1.537(4) . ?
F6 P1 1.507(5) . ?
C1 N1 1.316(6) . ?
C1 N2 1.323(7) . ?
C1 H1 0.9500 . ?
C2 C7 1.355(6) . ?
C2 N1 1.391(6) . ?
C2 C3 1.393(6) . ?
C3 C4 1.373(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.340(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(7) . ?
C6 H6 0.9500 . ?
C7 N2 1.395(6) . ?
C8 N1 1.472(6) . ?
C8 C9 1.475(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.482(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.476(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.480(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.485(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.416(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.446(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.379(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 N2 1.466(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
F1 P1 1.542(4) . ?
F2 P1 1.562(4) . ?
F3 P1 1.551(4) . ?
F4 P1 1.551(4) . ?
 
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
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C19 C18 136.0(7) . . ?
C20 C19 H19 112.0 . . ?
C18 C19 H19 112.0 . . ?
C19 C20 C21 135.4(10) . . ?
C19 C20 H20 112.3 . . ?
C21 C20 H20 112.3 . . ?
C22 C21 C20 132.2(13) . . ?
C22 C21 H21 113.9 . . ?
C20 C21 H21 113.9 . . ?
C21 C22 C23 129.7(13) . . ?
C21 C22 H22 115.1 . . ?
C23 C22 H22 115.1 . . ?
C24 C23 C22 129.3(12) . . ?
C24 C23 H23 115.3 . . ?
C22 C23 H23 115.3 . . ?
C23 C24 C25 127.4(13) . . ?
C23 C24 H24 116.3 . . ?
C25 C24 H24 116.3 . . ?
C26 C25 C24 130.5(15) . . ?
C26 C25 H25 114.8 . . ?
C24 C25 H25 114.8 . . ?
C27 C26 C25 129.2(19) . . ?
C27 C26 H26 115.4 . . ?
C25 C26 H26 115.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C1 N2 110.4(4) . . ?
N1 C1 H1 124.8 . . ?
N2 C1 H1 124.8 . . ?
C7 C2 N1 106.6(4) . . ?
C7 C2 C3 121.9(4) . . ?
N1 C2 C3 131.5(4) . . ?
C4 C3 C2 116.3(5) . . ?
C4 C3 H3 121.9 . . ?
C2 C3 H3 121.9 . . ?
C3 C4 C5 121.6(5) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 121.9(5) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 116.9(5) . . ?
C5 C6 H6 121.6 . . ?
C7 C6 H6 121.6 . . ?
C2 C7 N2 107.3(4) . . ?
C2 C7 C6 121.3(4) . . ?
N2 C7 C6 131.3(5) . . ?
N1 C8 C9 113.3(4) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 118.6(6) . . ?
C8 C9 H9A 107.7 . . ?
C10 C9 H9A 107.7 . . ?
C8 C9 H9B 107.7 . . ?
C10 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C11 C10 C9 115.5(6) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 C12 118.7(6) . . ?
C10 C11 H11A 107.6 . . ?
C12 C11 H11A 107.6 . . ?
C10 C11 H11B 107.6 . . ?
C12 C11 H11B 107.6 . . ?
H11A C11 H11B 107.1 . . ?
C11 C12 C13 118.0(7) . . ?
C11 C12 H12A 107.8 . . ?
C13 C12 H12A 107.8 . . ?
C11 C12 H12B 107.8 . . ?
C13 C12 H12B 107.8 . . ?
H12A C12 H12B 107.1 . . ?
C14 C13 C12 123.1(8) . . ?
C14 C13 H13A 106.6 . . ?
C12 C13 H13A 106.6 . . ?
C14 C13 H13B 106.6 . . ?
C12 C13 H13B 106.6 . . ?
H13A C13 H13B 106.5 . . ?
C13 C14 C15 123.3(9) . . ?
C13 C14 H14A 106.5 . . ?
C15 C14 H14A 106.5 . . ?
C13 C14 H14B 106.5 . . ?
C15 C14 H14B 106.5 . . ?
H14A C14 H14B 106.5 . . ?
C16 C15 C14 123.9(9) . . ?
C16 C15 H15A 106.4 . . ?
C14 C15 H15A 106.4 . . ?
C16 C15 H15B 106.4 . . ?
C14 C15 H15B 106.4 . . ?
H15A C15 H15B 106.4 . . ?
C15 C16 C17 122.4(11) . . ?
C15 C16 H16A 106.7 . . ?
C17 C16 H16A 106.7 . . ?
C15 C16 H16B 106.7 . . ?
C17 C16 H16B 106.7 . . ?
H16A C16 H16B 106.6 . . ?
C19 C18 N2 112.0(5) . . ?
C19 C18 H18A 109.2 . . ?
N2 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
N2 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C1 N1 C2 108.3(4) . . ?
C1 N1 C8 125.0(5) . . ?
C2 N1 C8 126.7(4) . . ?
C1 N2 C7 107.5(4) . . ?
C1 N2 C18 124.6(5) . . ?
C7 N2 C18 127.6(4) . . ?
F6 P1 F5 177.9(4) . . ?
F6 P1 F1 89.3(4) . . ?
F5 P1 F1 90.3(4) . . ?
F6 P1 F4 87.7(3) . . ?
F5 P1 F4 94.3(3) . . ?
F1 P1 F4 85.9(3) . . ?
F6 P1 F3 90.2(3) . . ?
F5 P1 F3 90.1(3) . . ?
F1 P1 F3 177.8(3) . . ?
F4 P1 F3 96.1(3) . . ?
F6 P1 F2 91.9(4) . . ?
F5 P1 F2 86.1(4) . . ?
F1 P1 F2 93.6(3) . . ?
F4 P1 F2 179.4(4) . . ?
F3 P1 F2 84.3(3) . . ?
 
_diffrn_measured_fraction_theta_max    0.928
_diffrn_reflns_theta_full              27.47
_diffrn_measured_fraction_theta_full   0.928
_refine_diff_density_max    0.399
_refine_diff_density_min   -0.293
_refine_diff_density_rms    0.048
