data_02src191
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Allen
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C33.33 H25.66 Cl0.66 Cu I2 N O2 Sb'
_chemical_formula_weight          934.66
 
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'
 'Sb'  'Sb'  -0.5866   1.5461
 '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'
 'Cu'  'Cu'   0.3201   1.2651
 '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'
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    11.6573(13)
_cell_length_b                    12.1713(12)
_cell_length_c                    12.4865(15)
_cell_angle_alpha                 86.561(4)
_cell_angle_beta                  85.943(5)
_cell_angle_gamma                 77.228(9)
_cell_volume                      1721.7(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     69418
_cell_measurement_theta_min       1.00
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        prism
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.18
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.06
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.803
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              892
_exptl_absorpt_coefficient_mu     3.275
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.5902
_exptl_absorpt_correction_T_max   0.8277
_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          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD'
_diffrn_measurement_method        'Φ & ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             18211
_diffrn_reflns_av_R_equivalents   0.0697
_diffrn_reflns_av_sigmaI/netI     0.0897
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          2.20
_diffrn_reflns_theta_max          27.50
_reflns_number_total              6303
_reflns_number_gt                 4004
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'COLLECT (Hooft, 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_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)+(0.0573P)²+7.1320P] 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      SHELXL
_refine_ls_extinction_coef        0.0000(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          6303
_refine_ls_number_parameters      390
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1092
_refine_ls_R_factor_gt            0.0574
_refine_ls_wR_factor_ref          0.1455
_refine_ls_wR_factor_gt           0.1246
_refine_ls_goodness_of_fit_ref    1.039
_refine_ls_restrained_S_all       1.039
_refine_ls_shift/su_max           6.177
_refine_ls_shift/su_mean          0.016
 
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 0.4625(7) 0.1769(7) 0.5164(7) 0.035(2) Uani 1 1 d . . .
C2 C 0.4381(8) 0.1990(8) 0.4013(7) 0.041(2) Uani 1 1 d . . .
C3 C 0.5295(8) 0.1547(9) 0.3216(7) 0.046(2) Uani 1 1 d . . .
C4 C 0.5099(10) 0.1864(13) 0.2139(9) 0.082(4) Uani 1 1 d . . .
H4 H 0.4393 0.2362 0.1932 0.098 Uiso 1 1 calc R . .
C5 C 0.6006(10) 0.1408(15) 0.1368(10) 0.101(5) Uani 1 1 d . . .
H5 H 0.5896 0.1586 0.0626 0.121 Uiso 1 1 calc R . .
C6 C 0.7032(10) 0.0718(14) 0.1669(10) 0.094(5) Uani 1 1 d . . .
H6 H 0.7641 0.0458 0.1138 0.112 Uiso 1 1 calc R . .
C7 C 0.7198(8) 0.0392(10) 0.2735(8) 0.056(3) Uani 1 1 d . . .
H7 H 0.7899 -0.0122 0.2930 0.068 Uiso 1 1 calc R . .
C8 C 0.6334(8) 0.0817(8) 0.3522(8) 0.046(2) Uani 1 1 d . . .
C9 C 0.6539(8) 0.0508(8) 0.4653(8) 0.042(2) Uani 1 1 d . . .
C10 C 0.5674(7) 0.1035(8) 0.5469(7) 0.040(2) Uani 1 1 d . . .
C11 C 0.5873(8) 0.0847(8) 0.6578(7) 0.041(2) Uani 1 1 d . . .
C12 C 0.5021(8) 0.1415(9) 0.7366(8) 0.049(3) Uani 1 1 d . . .
C13 C 0.5223(9) 0.1227(9) 0.8548(7) 0.058(3) Uani 1 1 d . . .
H13A H 0.4569 0.1697 0.8961 0.088 Uiso 1 1 calc R . .
H13B H 0.5963 0.1430 0.8691 0.088 Uiso 1 1 calc R . .
H13C H 0.5267 0.0431 0.8760 0.088 Uiso 1 1 calc R . .
C14 C 0.3999(8) 0.2123(8) 0.7019(7) 0.041(2) Uani 1 1 d . . .
H14 H 0.3428 0.2489 0.7538 0.049 Uiso 1 1 calc R . .
C15 C 0.3780(7) 0.2317(7) 0.5914(6) 0.032(2) Uani 1 1 d . . .
C16 C 0.2538(7) 0.4779(7) 0.4425(7) 0.037(2) Uani 1 1 d . . .
C17 C 0.3355(9) 0.5357(8) 0.4725(8) 0.052(3) Uani 1 1 d . . .
H17 H 0.3737 0.5144 0.5376 0.063 Uiso 1 1 calc R . .
C18 C 0.3609(9) 0.6222(9) 0.4092(11) 0.067(3) Uani 1 1 d . . .
H18 H 0.4153 0.6630 0.4309 0.080 Uiso 1 1 calc R . .
C19 C 0.3076(9) 0.6516(9) 0.3122(9) 0.056(3) Uani 1 1 d . . .
H19 H 0.3272 0.7111 0.2669 0.067 Uiso 1 1 calc R . .
C20 C 0.2273(8) 0.5949(8) 0.2819(8) 0.050(3) Uani 1 1 d . . .
H20 H 0.1900 0.6157 0.2163 0.060 Uiso 1 1 calc R . .
C21 C 0.2003(8) 0.5068(8) 0.3474(7) 0.042(2) Uani 1 1 d . . .
H21 H 0.1449 0.4667 0.3264 0.050 Uiso 1 1 calc R . .
C22 C 0.0965(7) 0.2567(7) 0.4846(7) 0.033(2) Uani 1 1 d . . .
C23 C 0.1057(7) 0.2200(7) 0.3787(7) 0.038(2) Uani 1 1 d . . .
H23 H 0.1625 0.2394 0.3270 0.045 Uiso 1 1 calc R . .
C24 C 0.0300(7) 0.1552(8) 0.3528(8) 0.041(2) Uani 1 1 d . . .
H24 H 0.0357 0.1281 0.2825 0.050 Uiso 1 1 calc R . .
C25 C -0.0543(8) 0.1287(8) 0.4269(8) 0.043(2) Uani 1 1 d . . .
H25 H -0.1037 0.0812 0.4082 0.052 Uiso 1 1 calc R . .
C26 C -0.0667(8) 0.1700(9) 0.5256(8) 0.053(3) Uani 1 1 d . . .
H26 H -0.1289 0.1561 0.5742 0.063 Uiso 1 1 calc R . .
C27 C 0.0108(8) 0.2335(8) 0.5578(7) 0.041(2) Uani 1 1 d . . .
H27 H 0.0041 0.2596 0.6287 0.050 Uiso 1 1 calc R . .
C28 C 0.1443(7) 0.4122(7) 0.6813(6) 0.034(2) Uani 1 1 d . . .
C29 C 0.1138(8) 0.5291(8) 0.6870(7) 0.042(2) Uani 1 1 d . . .
H29 H 0.1350 0.5754 0.6283 0.050 Uiso 1 1 calc R . .
C30 C 0.0539(10) 0.5776(9) 0.7761(8) 0.055(3) Uani 1 1 d . . .
H30 H 0.0370 0.6574 0.7795 0.066 Uiso 1 1 calc R . .
C31 C 0.0174(9) 0.5144(9) 0.8606(7) 0.052(3) Uani 1 1 d . . .
H31 H -0.0265 0.5500 0.9209 0.062 Uiso 1 1 calc R . .
C32 C 0.0448(9) 0.3992(9) 0.8574(8) 0.052(3) Uani 1 1 d . . .
H32 H 0.0201 0.3548 0.9160 0.062 Uiso 1 1 calc R . .
C33 C 0.1085(8) 0.3467(9) 0.7692(7) 0.048(2) Uani 1 1 d . . .
H33 H 0.1280 0.2667 0.7681 0.058 Uiso 1 1 calc R . .
N1 N 0.6846(7) 0.0153(7) 0.6921(7) 0.057(2) Uani 1 1 d . . .
H1A H 0.7381 -0.0200 0.6454 0.068 Uiso 1 1 calc R . .
H1B H 0.6951 0.0050 0.7614 0.068 Uiso 1 1 calc R . .
O1 O 0.3415(5) 0.2573(5) 0.3769(5) 0.0425(15) Uani 1 1 d . . .
O2 O 0.7437(6) -0.0159(6) 0.4880(6) 0.0564(18) Uani 1 1 d . . .
Sb1 Sb 0.22295(5) 0.33845(5) 0.53929(5) 0.0356(2) Uani 1 1 d . . .
I1 I 0.06623(6) -0.11340(6) 0.13641(5) 0.0535(2) Uani 1 1 d . . .
I2 I 0.21755(5) 0.17862(5) 0.06373(5) 0.0458(2) Uani 1 1 d . . .
Cu1 Cu 0.06954(9) 0.06896(10) 0.02066(9) 0.0434(3) Uani 1 1 d . . .
C34 C 0.670(3) 0.523(3) 1.055(4) 0.086(14) Uani 0.33 1 d P . .
H34A H 0.7305 0.5627 1.0740 0.103 Uiso 0.33 1 calc PR . .
H34B H 0.6330 0.5619 0.9906 0.103 Uiso 0.33 1 calc PR . .
Cl1 Cl 0.7405(9) 0.3826(10) 1.0236(8) 0.087(3) Uani 0.33 1 d P . .
Cl2 Cl 0.5705(12) 0.5318(15) 1.1529(15) 0.157(7) Uani 0.33 1 d P . .
 
 
_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 C15 1.395(12) . ?
C1 C10 1.407(12) . ?
C1 C2 1.481(12) . ?
C2 O1 1.238(10) . ?
C2 C3 1.442(13) . ?
C3 C8 1.397(13) . ?
C3 C4 1.397(15) . ?
C4 C5 1.419(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.364(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.462(13) . ?
C9 O2 1.214(10) . ?
C9 C10 1.455(13) . ?
C10 C11 1.416(12) . ?
C11 N1 1.336(11) . ?
C11 C12 1.439(14) . ?
C12 C14 1.387(13) . ?
C12 C13 1.507(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.418(11) . ?
C14 H14 0.9500 . ?
C15 Sb1 2.098(8) . ?
C16 C21 1.372(12) . ?
C16 C17 1.385(12) . ?
C16 Sb1 2.105(8) . ?
C17 C18 1.352(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(12) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.370(12) . ?
C22 C23 1.410(12) . ?
C22 Sb1 2.122(8) . ?
C23 C24 1.373(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.345(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(13) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.392(12) . ?
C28 C33 1.412(12) . ?
C28 Sb1 2.095(9) . ?
C29 C30 1.364(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.367(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(13) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
O1 Sb1 2.497(6) . ?
I1 Cu1 2.5646(12) 2 ?
I1 Cu1 2.5812(13) . ?
I2 Cu1 2.5066(13) . ?
Cu1 I1 2.5646(12) 2 ?
Cu1 Cu1 2.672(2) 2 ?
C34 Cl2 1.61(4) . ?
C34 Cl1 1.78(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
 
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
C15 C1 C10 122.3(8) . . ?
C15 C1 C2 117.3(8) . . ?
C10 C1 C2 120.5(8) . . ?
O1 C2 C3 122.3(8) . . ?
O1 C2 C1 119.1(8) . . ?
C3 C2 C1 118.6(8) . . ?
C8 C3 C4 121.7(9) . . ?
C8 C3 C2 120.4(9) . . ?
C4 C3 C2 117.9(9) . . ?
C3 C4 C5 116.8(11) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
C6 C5 C4 121.4(12) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 120.9(11) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 119.8(10) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C3 119.3(9) . . ?
C7 C8 C9 119.4(9) . . ?
C3 C8 C9 121.3(8) . . ?
O2 C9 C10 122.3(9) . . ?
O2 C9 C8 119.0(9) . . ?
C10 C9 C8 118.7(8) . . ?
C1 C10 C11 118.6(8) . . ?
C1 C10 C9 120.0(8) . . ?
C11 C10 C9 121.3(8) . . ?
N1 C11 C10 121.6(9) . . ?
N1 C11 C12 118.3(8) . . ?
C10 C11 C12 120.1(8) . . ?
C14 C12 C11 118.8(8) . . ?
C14 C12 C13 120.5(9) . . ?
C11 C12 C13 120.7(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 122.0(9) . . ?
C12 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C1 C15 C14 118.2(8) . . ?
C1 C15 Sb1 119.9(6) . . ?
C14 C15 Sb1 121.8(6) . . ?
C21 C16 C17 120.1(8) . . ?
C21 C16 Sb1 120.8(6) . . ?
C17 C16 Sb1 119.0(7) . . ?
C18 C17 C16 120.1(9) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.1(10) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.1(9) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.8(9) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 119.7(9) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C27 C22 C23 121.2(8) . . ?
C27 C22 Sb1 117.6(6) . . ?
C23 C22 Sb1 121.0(6) . . ?
C24 C23 C22 117.8(8) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C23 C24 C25 121.4(9) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 120.0(9) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.1(9) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 118.3(8) . . ?
C22 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C29 C28 C33 117.8(8) . . ?
C29 C28 Sb1 120.4(6) . . ?
C33 C28 Sb1 121.4(7) . . ?
C30 C29 C28 120.6(9) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 121.7(10) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C32 119.3(9) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 120.6(9) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 119.9(9) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C11 N1 H1A 120.0 . . ?
C11 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C2 O1 Sb1 111.1(5) . . ?
C28 Sb1 C15 102.7(3) . . ?
C28 Sb1 C16 102.9(3) . . ?
C15 Sb1 C16 113.2(3) . . ?
C28 Sb1 C22 104.7(3) . . ?
C15 Sb1 C22 115.7(3) . . ?
C16 Sb1 C22 115.4(3) . . ?
C28 Sb1 O1 172.3(3) . . ?
C15 Sb1 O1 72.3(3) . . ?
C16 Sb1 O1 74.5(3) . . ?
C22 Sb1 O1 82.9(3) . . ?
Cu1 I1 Cu1 62.56(5) 2 . ?
I2 Cu1 I1 125.83(5) . 2 ?
I2 Cu1 I1 116.54(4) . . ?
I1 Cu1 I1 117.44(5) 2 . ?
I2 Cu1 Cu1 173.50(7) . 2 ?
I1 Cu1 Cu1 59.02(4) 2 2 ?
I1 Cu1 Cu1 58.42(4) . 2 ?
Cl2 C34 Cl1 114.7(18) . . ?
Cl2 C34 H34A 108.6 . . ?
Cl1 C34 H34A 108.6 . . ?
Cl2 C34 H34B 108.6 . . ?
Cl1 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
 
_diffrn_measured_fraction_theta_max    0.797
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.797
_refine_diff_density_max    1.366
_refine_diff_density_min   -0.782
_refine_diff_density_rms    0.176
