 
data_mr782
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C18 H50 Mo8 N5 Na O28'
_chemical_formula_weight          1575.14
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mo'  'Mo'  -0.0483   2.7339
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na'  'Na'   0.1353   0.1239
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'C'  'C'   0.0181   0.0091
 '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'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
 
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                    9.4649(4)
_cell_length_b                    20.3666(8)
_cell_length_c                    11.6803(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  93.236(3)
_cell_angle_gamma                 90.00
_cell_volume                      2248.00(15)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     7878
_cell_measurement_theta_min       3.79
_cell_measurement_theta_max       67.5
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.11
_exptl_crystal_size_mid           0.07
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       none
_exptl_crystal_density_diffrn     2.327
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1528
_exptl_absorpt_coefficient_mu     18.591
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_correction_T_min   0.2342
_exptl_absorpt_correction_T_max   0.5234
_exptl_absorpt_process_details     
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Oxford Gemini A Ultra'
_diffrn_measurement_method        'ω & π scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         none
_diffrn_reflns_number             12277
_diffrn_reflns_av_R_equivalents   0.0523
_diffrn_reflns_av_sigmaI/netI     0.0414
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          4.37
_diffrn_reflns_theta_max          57.50
_reflns_number_total              3055
_reflns_number_gt                 2600
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_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 > 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)+(0.1386P)²+128.8587P] 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        none
_refine_ls_number_reflns          3055
_refine_ls_number_parameters      249
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0793
_refine_ls_R_factor_gt            0.0714
_refine_ls_wR_factor_ref          0.2598
_refine_ls_wR_factor_gt           0.2541
_refine_ls_goodness_of_fit_ref    1.102
_refine_ls_restrained_S_all       1.102
_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
Mo1 Mo 0.32290(15) 0.57147(7) 0.83876(12) 0.0194(5) Uani 1 1 d . . .
Mo2 Mo 0.40005(15) 0.43100(7) 0.94897(12) 0.0156(5) Uani 1 1 d . . .
Mo3 Mo 0.34401(15) 0.48429(7) 1.19981(12) 0.0194(5) Uani 1 1 d . . .
Mo4 Mo 0.26684(15) 0.62783(7) 1.09168(13) 0.0206(5) Uani 1 1 d . . .
Na1 Na 0.0000 0.5000 1.0000 0.040(3) Uani 1 2 d S . .
O1 O 0.3030(14) 0.6447(6) 0.9347(12) 0.028(3) Uani 1 1 d . . .
O2 O 0.3197(12) 0.5751(6) 1.2246(10) 0.016(3) Uiso 1 1 d . . .
O3 O 0.5621(12) 0.5840(6) 0.8859(10) 0.018(3) Uani 1 1 d . . .
O4 O 0.4202(13) 0.4859(6) 0.8146(10) 0.022(3) Uiso 1 1 d . . .
O5 O 0.3695(12) 0.5269(6) 1.0181(10) 0.016(3) Uani 1 1 d . . .
O6 O 0.4955(13) 0.3632(6) 0.8986(11) 0.023(3) Uani 1 1 d . . .
O7 O 0.3389(15) 0.6053(9) 0.7074(12) 0.041(4) Uani 1 1 d . . .
O8 O 0.2504(15) 0.7042(6) 1.1483(13) 0.035(3) Uani 1 1 d . . .
O9 O 0.3781(15) 0.4577(8) 1.3364(12) 0.043(4) Uani 1 1 d . . .
O10 O 0.0980(14) 0.5997(6) 1.0685(12) 0.027(3) Uani 1 1 d . . .
O11 O 0.1746(14) 0.4616(7) 1.1643(11) 0.029(3) Uani 1 1 d . . .
O12 O 0.2268(14) 0.4093(7) 0.9335(11) 0.029(3) Uani 1 1 d . . .
O13 O 0.1552(13) 0.5405(7) 0.8353(12) 0.028(3) Uani 1 1 d . . .
O14 O 0.887(2) 0.7008(11) 0.4725(17) 0.069(6) Uani 1 1 d . . .
N1 N 0.9389(18) 0.7556(9) 0.3129(17) 0.037(4) Uani 1 1 d . . .
N2 N 0.5030(19) 0.3153(8) 0.5507(13) 0.029(4) Uani 1 1 d . . .
N3 N 0.0000 0.5000 0.5000 0.041(9) Uiso 0.70 2 d SP . .
C1 C 0.900(3) 0.7044(12) 0.234(3) 0.056(7) Uani 1 1 d . . .
H1A H 0.9151 0.7190 0.1561 0.084 Uiso 1 1 calc R . .
H1B H 0.8004 0.6933 0.2411 0.084 Uiso 1 1 calc R . .
H1C H 0.9588 0.6656 0.2523 0.084 Uiso 1 1 calc R . .
C2 C 0.991(3) 0.8128(13) 0.263(3) 0.070(9) Uani 1 1 d . . .
H2A H 0.9893 0.8073 0.1792 0.105 Uiso 1 1 calc R . .
H2B H 1.0883 0.8208 0.2923 0.105 Uiso 1 1 calc R . .
H2C H 0.9314 0.8503 0.2812 0.105 Uiso 1 1 calc R . .
C3 C 0.930(2) 0.7501(15) 0.424(2) 0.049(7) Uani 1 1 d . . .
H3 H 0.9584 0.7866 0.4704 0.059 Uiso 1 1 calc R . .
C4 C 0.436(3) 0.3813(11) 0.580(2) 0.050(7) Uani 1 1 d . . .
H4A H 0.3335 0.3763 0.5812 0.074 Uiso 1 1 calc R . .
H4B H 0.4590 0.4140 0.5226 0.074 Uiso 1 1 calc R . .
H4C H 0.4742 0.3957 0.6560 0.074 Uiso 1 1 calc R . .
C5 C 0.467(3) 0.2644(11) 0.6372(17) 0.041(6) Uani 1 1 d . . .
H5A H 0.3636 0.2609 0.6393 0.061 Uiso 1 1 calc R . .
H5B H 0.5070 0.2771 0.7130 0.061 Uiso 1 1 calc R . .
H5C H 0.5058 0.2218 0.6156 0.061 Uiso 1 1 calc R . .
C6 C 0.441(3) 0.2952(11) 0.4360(18) 0.044(6) Uani 1 1 d . . .
H6A H 0.3377 0.2922 0.4386 0.066 Uiso 1 1 calc R . .
H6B H 0.4791 0.2524 0.4153 0.066 Uiso 1 1 calc R . .
H6C H 0.4648 0.3279 0.3786 0.066 Uiso 1 1 calc R . .
C7 C 0.656(3) 0.3206(13) 0.5479(18) 0.044(6) Uani 1 1 d . . .
H7A H 0.6956 0.3337 0.6238 0.066 Uiso 1 1 calc R . .
H7B H 0.6796 0.3537 0.4912 0.066 Uiso 1 1 calc R . .
H7C H 0.6952 0.2781 0.5270 0.066 Uiso 1 1 calc R . .
C8 C 0.026(5) 0.439(2) 0.428(4) 0.040(11) Uiso 0.50 1 d P . .
C9 C -0.006(6) 0.551(3) 0.375(5) 0.051(13) Uiso 0.50 1 d P . .
 
 
_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
Mo1 O7 1.696(14) . ?
Mo1 O13 1.707(13) . ?
Mo1 O1 1.881(13) . ?
Mo1 O4 1.999(12) . ?
Mo1 O5 2.302(11) . ?
Mo1 O3 2.314(12) . ?
Mo1 Mo2 3.204(2) . ?
Mo2 O12 1.698(13) . ?
Mo2 O6 1.769(12) . ?
Mo2 O4 1.945(12) . ?
Mo2 O3 1.966(12) 3_667 ?
Mo2 O5 2.140(12) . ?
Mo2 O5 2.355(12) 3_667 ?
Mo2 Mo3 3.197(2) . ?
Mo3 O11 1.698(14) . ?
Mo3 O9 1.699(14) . ?
Mo3 O2 1.888(11) . ?
Mo3 O3 1.957(12) 3_667 ?
Mo3 O5 2.318(11) . ?
Mo3 O4 2.328(13) 3_667 ?
Mo4 O8 1.700(12) . ?
Mo4 O10 1.705(13) . ?
Mo4 O1 1.915(14) . ?
Mo4 O2 1.931(11) . ?
Mo4 O6 2.254(12) 3_667 ?
Mo4 O5 2.449(12) . ?
Na1 O10 2.353(13) . ?
Na1 O10 2.353(13) 3_567 ?
Na1 O11 2.582(14) . ?
Na1 O11 2.582(14) 3_567 ?
Na1 O13 2.618(14) . ?
Na1 O13 2.618(14) 3_567 ?
Na1 O12 2.968(14) . ?
Na1 O12 2.968(14) 3_567 ?
O3 Mo3 1.957(12) 3_667 ?
O3 Mo2 1.966(12) 3_667 ?
O4 Mo3 2.328(12) 3_667 ?
O5 Mo2 2.355(12) 3_667 ?
O6 Mo4 2.254(12) 3_667 ?
O14 C3 1.23(3) . ?
N1 C3 1.31(3) . ?
N1 C2 1.41(3) . ?
N1 C1 1.42(3) . ?
N2 C7 1.45(3) . ?
N2 C6 1.49(3) . ?
N2 C5 1.50(3) . ?
N2 C4 1.53(3) . ?
N3 C8 1.54(5) . ?
N3 C8 1.54(5) 3_566 ?
N3 C9 1.79(5) . ?
N3 C9 1.79(5) 3_566 ?
 
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
O7 Mo1 O13 105.0(7) . . ?
O7 Mo1 O1 103.5(7) . . ?
O13 Mo1 O1 100.5(6) . . ?
O7 Mo1 O4 99.3(7) . . ?
O13 Mo1 O4 96.3(6) . . ?
O1 Mo1 O4 146.9(5) . . ?
O7 Mo1 O5 163.8(6) . . ?
O13 Mo1 O5 90.3(5) . . ?
O1 Mo1 O5 77.9(5) . . ?
O4 Mo1 O5 73.7(5) . . ?
O7 Mo1 O3 92.0(6) . . ?
O13 Mo1 O3 160.5(5) . . ?
O1 Mo1 O3 84.3(5) . . ?
O4 Mo1 O3 71.2(5) . . ?
O5 Mo1 O3 72.1(4) . . ?
O7 Mo1 Mo2 134.1(6) . . ?
O13 Mo1 Mo2 82.5(4) . . ?
O1 Mo1 Mo2 119.8(4) . . ?
O4 Mo1 Mo2 35.1(4) . . ?
O5 Mo1 Mo2 41.9(3) . . ?
O3 Mo1 Mo2 78.8(3) . . ?
O12 Mo2 O6 105.7(6) . . ?
O12 Mo2 O4 101.6(6) . . ?
O6 Mo2 O4 96.0(6) . . ?
O12 Mo2 O3 100.7(6) . 3_667 ?
O6 Mo2 O3 97.9(6) . 3_667 ?
O4 Mo2 O3 149.4(5) . 3_667 ?
O12 Mo2 O5 97.3(6) . . ?
O6 Mo2 O5 157.0(5) . . ?
O4 Mo2 O5 78.5(5) . . ?
O3 Mo2 O5 78.0(5) 3_667 . ?
O12 Mo2 O5 172.8(6) . 3_667 ?
O6 Mo2 O5 81.5(5) . 3_667 ?
O4 Mo2 O5 77.9(5) . 3_667 ?
O3 Mo2 O5 77.3(4) 3_667 3_667 ?
O5 Mo2 O5 75.5(5) . 3_667 ?
O12 Mo2 Mo3 88.7(5) . . ?
O6 Mo2 Mo3 133.2(4) . . ?
O4 Mo2 Mo3 125.0(4) . . ?
O3 Mo2 Mo3 35.3(4) 3_667 . ?
O5 Mo2 Mo3 46.5(3) . . ?
O5 Mo2 Mo3 85.8(3) 3_667 . ?
O12 Mo2 Mo1 89.6(5) . . ?
O6 Mo2 Mo1 132.2(4) . . ?
O4 Mo2 Mo1 36.2(4) . . ?
O3 Mo2 Mo1 123.9(4) 3_667 . ?
O5 Mo2 Mo1 45.9(3) . . ?
O5 Mo2 Mo1 85.9(3) 3_667 . ?
Mo3 Mo2 Mo1 91.10(5) . . ?
O11 Mo3 O9 105.6(7) . . ?
O11 Mo3 O2 100.5(6) . . ?
O9 Mo3 O2 100.8(7) . . ?
O11 Mo3 O3 97.6(6) . 3_667 ?
O9 Mo3 O3 100.7(7) . 3_667 ?
O2 Mo3 O3 146.9(5) . 3_667 ?
O11 Mo3 O5 91.4(5) . . ?
O9 Mo3 O5 162.8(6) . . ?
O2 Mo3 O5 78.1(5) . . ?
O3 Mo3 O5 74.0(4) 3_667 . ?
O11 Mo3 O4 161.7(5) . 3_667 ?
O9 Mo3 O4 91.1(6) . 3_667 ?
O2 Mo3 O4 83.2(5) . 3_667 ?
O3 Mo3 O4 71.6(5) 3_667 3_667 ?
O5 Mo3 O4 71.7(4) . 3_667 ?
O11 Mo3 Mo2 83.5(4) . . ?
O9 Mo3 Mo2 136.0(6) . . ?
O2 Mo3 Mo2 120.1(4) . . ?
O3 Mo3 Mo2 35.5(3) 3_667 . ?
O5 Mo3 Mo2 42.0(3) . . ?
O4 Mo3 Mo2 79.2(3) 3_667 . ?
O8 Mo4 O10 105.3(6) . . ?
O8 Mo4 O1 103.5(7) . . ?
O10 Mo4 O1 97.2(6) . . ?
O8 Mo4 O2 102.8(6) . . ?
O10 Mo4 O2 98.0(6) . . ?
O1 Mo4 O2 144.8(5) . . ?
O8 Mo4 O6 91.1(6) . 3_667 ?
O10 Mo4 O6 163.6(5) . 3_667 ?
O1 Mo4 O6 78.6(5) . 3_667 ?
O2 Mo4 O6 78.0(5) . 3_667 ?
O8 Mo4 O5 161.9(6) . . ?
O10 Mo4 O5 92.8(5) . . ?
O1 Mo4 O5 73.7(4) . . ?
O2 Mo4 O5 74.1(4) . . ?
O6 Mo4 O5 70.8(4) 3_667 . ?
O10 Na1 O10 180.000(2) . 3_567 ?
O10 Na1 O11 77.6(4) . . ?
O10 Na1 O11 102.4(4) 3_567 . ?
O10 Na1 O11 102.4(4) . 3_567 ?
O10 Na1 O11 77.6(4) 3_567 3_567 ?
O11 Na1 O11 180.000(2) . 3_567 ?
O10 Na1 O13 75.6(4) . . ?
O10 Na1 O13 104.4(4) 3_567 . ?
O11 Na1 O13 106.2(4) . . ?
O11 Na1 O13 73.8(4) 3_567 . ?
O10 Na1 O13 104.4(4) . 3_567 ?
O10 Na1 O13 75.6(4) 3_567 3_567 ?
O11 Na1 O13 73.8(4) . 3_567 ?
O11 Na1 O13 106.2(4) 3_567 3_567 ?
O13 Na1 O13 180.000(2) . 3_567 ?
O10 Na1 O12 110.4(4) . . ?
O10 Na1 O12 69.6(4) 3_567 . ?
O11 Na1 O12 64.2(4) . . ?
O11 Na1 O12 115.8(4) 3_567 . ?
O13 Na1 O12 63.9(4) . . ?
O13 Na1 O12 116.1(4) 3_567 . ?
O10 Na1 O12 69.6(4) . 3_567 ?
O10 Na1 O12 110.4(4) 3_567 3_567 ?
O11 Na1 O12 115.8(4) . 3_567 ?
O11 Na1 O12 64.2(4) 3_567 3_567 ?
O13 Na1 O12 116.1(4) . 3_567 ?
O13 Na1 O12 63.9(4) 3_567 3_567 ?
O12 Na1 O12 180.000(3) . 3_567 ?
Mo1 O1 Mo4 117.2(6) . . ?
Mo3 O2 Mo4 116.7(6) . . ?
Mo3 O3 Mo2 109.2(6) 3_667 3_667 ?
Mo3 O3 Mo1 105.4(5) 3_667 . ?
Mo2 O3 Mo1 109.8(5) 3_667 . ?
Mo2 O4 Mo1 108.7(6) . . ?
Mo2 O4 Mo3 110.3(5) . 3_667 ?
Mo1 O4 Mo3 103.5(5) . 3_667 ?
Mo2 O5 Mo1 92.2(4) . . ?
Mo2 O5 Mo3 91.5(4) . . ?
Mo1 O5 Mo3 162.9(6) . . ?
Mo2 O5 Mo2 104.5(5) . 3_667 ?
Mo1 O5 Mo2 97.7(4) . 3_667 ?
Mo3 O5 Mo2 97.5(4) . 3_667 ?
Mo2 O5 Mo4 164.4(6) . . ?
Mo1 O5 Mo4 85.9(4) . . ?
Mo3 O5 Mo4 85.9(4) . . ?
Mo2 O5 Mo4 91.1(4) 3_667 . ?
Mo2 O6 Mo4 116.6(6) . 3_667 ?
Mo4 O10 Na1 133.8(7) . . ?
Mo3 O11 Na1 130.9(7) . . ?
Mo2 O12 Na1 121.3(6) . . ?
Mo1 O13 Na1 131.2(7) . . ?
C3 N1 C2 122(2) . . ?
C3 N1 C1 123(2) . . ?
C2 N1 C1 115(2) . . ?
C7 N2 C6 110.1(18) . . ?
C7 N2 C5 109.4(17) . . ?
C6 N2 C5 108.8(17) . . ?
C7 N2 C4 111.2(19) . . ?
C6 N2 C4 107.3(16) . . ?
C5 N2 C4 109.9(17) . . ?
C8 N3 C8 180(3) . 3_566 ?
C8 N3 C9 91(3) . . ?
C8 N3 C9 89(3) 3_566 . ?
C8 N3 C9 89(3) . 3_566 ?
C8 N3 C9 91(3) 3_566 3_566 ?
C9 N3 C9 180(3) . 3_566 ?
O14 C3 N1 125(2) . . ?
 
_diffrn_measured_fraction_theta_max    0.993
_diffrn_reflns_theta_full              57.50
_diffrn_measured_fraction_theta_full   0.993
_refine_diff_density_max    3.18
_refine_diff_density_min   -1.36 
_refine_diff_density_rms    0.42 
