 
data_s93
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C29 H27 Fe N'
_chemical_formula_weight          445.37
 
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'
 'Fe'  'Fe'   0.3463   0.8444
 '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'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
_symmetry_space_group_name_hall   '-P2ybc'
 
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                    18.1092(14)
_cell_length_b                    9.6385(6)
_cell_length_c                    12.7261(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.100(2)
_cell_angle_gamma                 90.00
_cell_volume                      2171.9(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     38725
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.362
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              936
_exptl_absorpt_coefficient_mu     0.711
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8709
_exptl_absorpt_correction_T_max   0.9859
_exptl_absorpt_process_details    'SORTAV (R.H>Blessing, 1995, 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             26644
_diffrn_reflns_av_R_equivalents   0.1982
_diffrn_reflns_av_sigmaI/netI     0.1271
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          3.04
_diffrn_reflns_theta_max          25.03
_reflns_number_total              3808
_reflns_number_gt                 2456
_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)+(0.0649P)²+153.8253P] 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          3808
_refine_ls_number_parameters      283
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2344
_refine_ls_R_factor_gt            0.1849
_refine_ls_wR_factor_ref          0.4644
_refine_ls_wR_factor_gt           0.4408
_refine_ls_goodness_of_fit_ref    1.100
_refine_ls_restrained_S_all       1.100
_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
Fe01 Fe 0.15554(14) 0.2623(2) 0.45956(19) 0.0209(7) Uani 1 1 d . . .
C002 C 0.3557(9) 0.4183(18) 0.2244(12) 0.020(4) Uani 1 1 d . . .
C003 C 0.3948(9) 0.3014(19) 0.2010(12) 0.023(4) Uani 1 1 d . . .
C004 C 0.4286(10) 0.303(2) 0.1088(14) 0.028(4) Uani 1 1 d . . .
C005 C 0.3189(10) 0.6659(18) 0.1924(16) 0.030(4) Uani 1 1 d . . .
H005 H 0.3018 0.6710 0.2579 0.037 Uiso 1 1 calc R . .
N006 N 0.0740(9) 0.6748(18) 0.3179(14) 0.037(4) Uani 1 1 d . . .
C007 C 0.0665(11) 0.745(2) 0.4139(18) 0.043(5) Uani 1 1 d . . .
H00A H 0.0245 0.7045 0.4410 0.064 Uiso 1 1 calc R . .
H00B H 0.0564 0.8436 0.3983 0.064 Uiso 1 1 calc R . .
H00C H 0.1133 0.7351 0.4682 0.064 Uiso 1 1 calc R . .
C008 C 0.3730(10) 0.660(2) 0.0014(14) 0.032(4) Uani 1 1 d . . .
H008 H 0.3927 0.6591 -0.0621 0.038 Uiso 1 1 calc R . .
C009 C 0.4216(10) 0.423(2) 0.0466(14) 0.028(4) Uani 1 1 d . . .
H009 H 0.4446 0.4248 -0.0140 0.033 Uiso 1 1 calc R . .
C010 C 0.0778(10) 0.5222(19) 0.3281(16) 0.030(4) Uani 1 1 d . . .
H01A H 0.0848 0.4833 0.2589 0.036 Uiso 1 1 calc R . .
H01B H 0.0285 0.4887 0.3399 0.036 Uiso 1 1 calc R . .
C011 C 0.0605(10) 0.143(2) 0.4062(16) 0.035(5) Uani 1 1 d . . .
H011 H 0.0100 0.1763 0.3937 0.041 Uiso 1 1 calc R . .
C012 C 0.4676(10) 0.183(2) 0.0819(15) 0.031(4) Uani 1 1 d . . .
H012 H 0.4918 0.1863 0.0225 0.037 Uiso 1 1 calc R . .
C013 C 0.3825(10) 0.541(2) 0.0688(15) 0.033(4) Uani 1 1 d . . .
C014 C 0.3213(10) 0.4123(19) 0.3220(12) 0.023(4) Uani 1 1 d . . .
H014 H 0.3535 0.3955 0.3900 0.028 Uiso 1 1 calc R . .
C015 C 0.3526(9) 0.5401(19) 0.1630(16) 0.028(4) Uani 1 1 d . . .
C016 C 0.3118(11) 0.778(2) 0.1250(15) 0.035(5) Uani 1 1 d . . .
H016 H 0.2899 0.8608 0.1447 0.042 Uiso 1 1 calc R . .
C017 C 0.4363(11) 0.062(2) 0.2275(18) 0.041(5) Uani 1 1 d . . .
H017 H 0.4385 -0.0209 0.2685 0.049 Uiso 1 1 calc R . .
C018 C 0.1738(12) 0.058(2) 0.4931(19) 0.045(6) Uani 1 1 d . . .
H018 H 0.2130 0.0251 0.5492 0.054 Uiso 1 1 calc R . .
C019 C 0.1386(10) 0.4643(17) 0.4158(15) 0.027(4) Uani 1 1 d . . .
C020 C 0.2501(10) 0.3765(19) 0.5187(15) 0.027(4) Uani 1 1 d . . .
H020 H 0.3001 0.3413 0.5392 0.033 Uiso 1 1 calc R . .
C021 C 0.2482(10) 0.4292(17) 0.3176(14) 0.024(4) Uani 1 1 d . . .
H021 H 0.2157 0.4457 0.2499 0.029 Uiso 1 1 calc R . .
C022 C 0.1322(12) 0.444(2) 0.5270(16) 0.037(5) Uani 1 1 d . . .
H022 H 0.0882 0.4646 0.5537 0.045 Uiso 1 1 calc R . .
C023 C 0.1969(11) 0.391(2) 0.5880(17) 0.037(5) Uani 1 1 d . . .
H023 H 0.2055 0.3688 0.6622 0.044 Uiso 1 1 calc R . .
C024 C 0.2151(11) 0.4233(19) 0.4154(15) 0.030(4) Uani 1 1 d . . .
C025 C 0.1024(11) 0.091(2) 0.5021(15) 0.037(5) Uani 1 1 d . . .
H025 H 0.0835 0.0791 0.5658 0.045 Uiso 1 1 calc R . .
C027 C 0.4704(12) 0.064(2) 0.1418(17) 0.039(5) Uani 1 1 d . . .
H027 H 0.4956 -0.0164 0.1236 0.047 Uiso 1 1 calc R . .
C028 C 0.1087(11) 0.137(2) 0.3295(17) 0.036(5) Uani 1 1 d . . .
H028 H 0.0954 0.1645 0.2563 0.043 Uiso 1 1 calc R . .
C029 C 0.1796(13) 0.083(2) 0.3825(17) 0.041(5) Uani 1 1 d . . .
H029 H 0.2223 0.0659 0.3519 0.049 Uiso 1 1 calc R . .
C030 C 0.1419(12) 0.729(2) 0.2809(17) 0.040(5) Uani 1 1 d . . .
H03A H 0.1375 0.8301 0.2717 0.060 Uiso 1 1 calc R . .
H03B H 0.1449 0.6861 0.2123 0.060 Uiso 1 1 calc R . .
H03C H 0.1876 0.7074 0.3347 0.060 Uiso 1 1 calc R . .
C031 C 0.3983(11) 0.176(2) 0.2581(19) 0.042(5) Uani 1 1 d . . .
H031 H 0.3747 0.1685 0.3179 0.050 Uiso 1 1 calc R . .
C032 C 0.3367(12) 0.773(2) 0.0255(15) 0.040(5) Uani 1 1 d . . .
H032 H 0.3278 0.8494 -0.0229 0.048 Uiso 1 1 calc R . .
 
 
_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
Fe01 C018 2.03(2) . ?
Fe01 C019 2.031(17) . ?
Fe01 C022 2.032(19) . ?
Fe01 C024 2.035(19) . ?
Fe01 C025 2.04(2) . ?
Fe01 C020 2.043(17) . ?
Fe01 C011 2.063(19) . ?
Fe01 C023 2.066(19) . ?
Fe01 C029 2.08(2) . ?
Fe01 C028 2.081(19) . ?
C002 C003 1.40(2) . ?
C002 C015 1.40(2) . ?
C002 C014 1.50(2) . ?
C003 C031 1.41(3) . ?
C003 C004 1.43(2) . ?
C004 C009 1.39(3) . ?
C004 C012 1.43(3) . ?
C005 C016 1.37(3) . ?
C005 C015 1.44(2) . ?
C005 H005 0.9500 . ?
N006 C007 1.43(3) . ?
N006 C010 1.48(2) . ?
N006 C030 1.50(2) . ?
C007 H00A 0.9800 . ?
C007 H00B 0.9800 . ?
C007 H00C 0.9800 . ?
C008 C032 1.34(3) . ?
C008 C013 1.42(3) . ?
C008 H008 0.9500 . ?
C009 C013 1.40(3) . ?
C009 H009 0.9500 . ?
C010 C019 1.50(3) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 C025 1.39(3) . ?
C011 C028 1.44(3) . ?
C011 H011 0.9500 . ?
C012 C027 1.38(3) . ?
C012 H012 0.9500 . ?
C013 C015 1.42(3) . ?
C014 C021 1.32(2) . ?
C014 H014 0.9500 . ?
C016 C032 1.43(3) . ?
C016 H016 0.9500 . ?
C017 C027 1.36(3) . ?
C017 C031 1.39(3) . ?
C017 H017 0.9500 . ?
C018 C025 1.36(3) . ?
C018 C029 1.45(3) . ?
C018 H018 0.9500 . ?
C019 C024 1.44(3) . ?
C019 C022 1.46(3) . ?
C020 C024 1.41(3) . ?
C020 C023 1.44(3) . ?
C020 H020 0.9500 . ?
C021 C024 1.49(3) . ?
C021 H021 0.9500 . ?
C022 C023 1.36(3) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C025 H025 0.9500 . ?
C027 H027 0.9500 . ?
C028 C029 1.42(3) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C031 H031 0.9500 . ?
C032 H032 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
C018 Fe01 C019 176.1(9) . . ?
C018 Fe01 C022 141.9(9) . . ?
C019 Fe01 C022 42.0(8) . . ?
C018 Fe01 C024 136.6(8) . . ?
C019 Fe01 C024 41.5(7) . . ?
C022 Fe01 C024 68.2(8) . . ?
C018 Fe01 C025 39.0(9) . . ?
C019 Fe01 C025 142.8(8) . . ?
C022 Fe01 C025 115.7(9) . . ?
C024 Fe01 C025 175.5(8) . . ?
C018 Fe01 C020 111.0(8) . . ?
C019 Fe01 C020 69.6(8) . . ?
C022 Fe01 C020 67.2(8) . . ?
C024 Fe01 C020 40.4(7) . . ?
C025 Fe01 C020 138.1(7) . . ?
C018 Fe01 C011 67.4(8) . . ?
C019 Fe01 C011 112.1(8) . . ?
C022 Fe01 C011 112.7(8) . . ?
C024 Fe01 C011 142.0(8) . . ?
C025 Fe01 C011 39.6(7) . . ?
C020 Fe01 C011 177.5(8) . . ?
C018 Fe01 C023 113.7(9) . . ?
C019 Fe01 C023 69.4(8) . . ?
C022 Fe01 C023 38.8(8) . . ?
C024 Fe01 C023 68.5(8) . . ?
C025 Fe01 C023 113.0(9) . . ?
C020 Fe01 C023 41.1(7) . . ?
C011 Fe01 C023 137.3(8) . . ?
C018 Fe01 C029 41.4(9) . . ?
C019 Fe01 C029 134.7(8) . . ?
C022 Fe01 C029 176.7(9) . . ?
C024 Fe01 C029 109.2(8) . . ?
C025 Fe01 C029 66.9(9) . . ?
C020 Fe01 C029 112.3(8) . . ?
C011 Fe01 C029 67.9(9) . . ?
C023 Fe01 C029 142.8(8) . . ?
C018 Fe01 C028 68.0(9) . . ?
C019 Fe01 C028 109.0(8) . . ?
C022 Fe01 C028 138.6(8) . . ?
C024 Fe01 C028 112.0(8) . . ?
C025 Fe01 C028 66.7(8) . . ?
C020 Fe01 C028 140.9(8) . . ?
C011 Fe01 C028 40.7(8) . . ?
C023 Fe01 C028 177.2(8) . . ?
C029 Fe01 C028 39.9(8) . . ?
C003 C002 C015 121.3(14) . . ?
C003 C002 C014 117.5(15) . . ?
C015 C002 C014 121.1(15) . . ?
C002 C003 C031 123.7(16) . . ?
C002 C003 C004 119.4(16) . . ?
C031 C003 C004 116.6(17) . . ?
C009 C004 C012 121.6(16) . . ?
C009 C004 C003 117.9(17) . . ?
C012 C004 C003 120.5(18) . . ?
C016 C005 C015 119.3(18) . . ?
C016 C005 H005 120.3 . . ?
C015 C005 H005 120.3 . . ?
C007 N006 C010 114.0(17) . . ?
C007 N006 C030 109.5(16) . . ?
C010 N006 C030 110.5(15) . . ?
N006 C007 H00A 109.5 . . ?
N006 C007 H00B 109.5 . . ?
H00A C007 H00B 109.5 . . ?
N006 C007 H00C 109.5 . . ?
H00A C007 H00C 109.5 . . ?
H00B C007 H00C 109.5 . . ?
C032 C008 C013 121.5(17) . . ?
C032 C008 H008 119.2 . . ?
C013 C008 H008 119.2 . . ?
C004 C009 C013 123.4(16) . . ?
C004 C009 H009 118.3 . . ?
C013 C009 H009 118.3 . . ?
N006 C010 C019 116.7(16) . . ?
N006 C010 H01A 108.1 . . ?
C019 C010 H01A 108.1 . . ?
N006 C010 H01B 108.1 . . ?
C019 C010 H01B 108.1 . . ?
H01A C010 H01B 107.3 . . ?
C025 C011 C028 106.5(17) . . ?
C025 C011 Fe01 69.5(11) . . ?
C028 C011 Fe01 70.3(11) . . ?
C025 C011 H011 126.8 . . ?
C028 C011 H011 126.8 . . ?
Fe01 C011 H011 125.1 . . ?
C027 C012 C004 120.2(17) . . ?
C027 C012 H012 119.9 . . ?
C004 C012 H012 119.9 . . ?
C009 C013 C015 117.8(18) . . ?
C009 C013 C008 122.5(17) . . ?
C015 C013 C008 119.7(18) . . ?
C021 C014 C002 123.0(15) . . ?
C021 C014 H014 118.5 . . ?
C002 C014 H014 118.5 . . ?
C002 C015 C013 119.8(17) . . ?
C002 C015 C005 121.9(17) . . ?
C013 C015 C005 118.3(18) . . ?
C005 C016 C032 121.7(19) . . ?
C005 C016 H016 119.2 . . ?
C032 C016 H016 119.2 . . ?
C027 C017 C031 123(2) . . ?
C027 C017 H017 118.4 . . ?
C031 C017 H017 118.4 . . ?
C025 C018 C029 107.9(18) . . ?
C025 C018 Fe01 71.2(12) . . ?
C029 C018 Fe01 71.3(12) . . ?
C025 C018 H018 126.0 . . ?
C029 C018 H018 126.0 . . ?
Fe01 C018 H018 123.2 . . ?
C024 C019 C022 103.8(17) . . ?
C024 C019 C010 130.9(16) . . ?
C022 C019 C010 125.3(16) . . ?
C024 C019 Fe01 69.4(10) . . ?
C022 C019 Fe01 69.0(11) . . ?
C010 C019 Fe01 127.3(13) . . ?
C024 C020 C023 108.1(16) . . ?
C024 C020 Fe01 69.5(10) . . ?
C023 C020 Fe01 70.3(10) . . ?
C024 C020 H020 126.0 . . ?
C023 C020 H020 126.0 . . ?
Fe01 C020 H020 125.8 . . ?
C014 C021 C024 122.2(16) . . ?
C014 C021 H021 118.9 . . ?
C024 C021 H021 118.9 . . ?
C023 C022 C019 111.7(18) . . ?
C023 C022 Fe01 72.0(12) . . ?
C019 C022 Fe01 68.9(10) . . ?
C023 C022 H022 124.2 . . ?
C019 C022 H022 124.2 . . ?
Fe01 C022 H022 126.6 . . ?
C022 C023 C020 107.1(19) . . ?
C022 C023 Fe01 69.3(11) . . ?
C020 C023 Fe01 68.6(10) . . ?
C022 C023 H023 126.4 . . ?
C020 C023 H023 126.4 . . ?
Fe01 C023 H023 127.2 . . ?
C020 C024 C019 109.2(16) . . ?
C020 C024 C021 127.6(17) . . ?
C019 C024 C021 123.1(17) . . ?
C020 C024 Fe01 70.1(10) . . ?
C019 C024 Fe01 69.0(10) . . ?
C021 C024 Fe01 126.0(12) . . ?
C018 C025 C011 111.3(19) . . ?
C018 C025 Fe01 69.8(12) . . ?
C011 C025 Fe01 71.0(11) . . ?
C018 C025 H025 124.3 . . ?
C011 C025 H025 124.3 . . ?
Fe01 C025 H025 126.5 . . ?
C017 C027 C012 118.9(19) . . ?
C017 C027 H027 120.5 . . ?
C012 C027 H027 120.5 . . ?
C029 C028 C011 108.0(18) . . ?
C029 C028 Fe01 70.0(11) . . ?
C011 C028 Fe01 69.0(11) . . ?
C029 C028 H028 126.0 . . ?
C011 C028 H028 126.0 . . ?
Fe01 C028 H028 126.6 . . ?
C028 C029 C018 106.2(19) . . ?
C028 C029 Fe01 70.1(11) . . ?
C018 C029 Fe01 67.3(12) . . ?
C028 C029 H029 126.9 . . ?
C018 C029 H029 126.9 . . ?
Fe01 C029 H029 127.2 . . ?
N006 C030 H03A 109.5 . . ?
N006 C030 H03B 109.5 . . ?
H03A C030 H03B 109.5 . . ?
N006 C030 H03C 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C017 C031 C003 120(2) . . ?
C017 C031 H031 119.8 . . ?
C003 C031 H031 119.8 . . ?
C008 C032 C016 119.1(17) . . ?
C008 C032 H032 120.4 . . ?
C016 C032 H032 120.4 . . ?
 
_diffrn_measured_fraction_theta_max    0.991
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.991
_refine_diff_density_max    3.528
_refine_diff_density_min   -1.600
_refine_diff_density_rms    0.243
