# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2063355'
loop_
_audit_author_name
_audit_author_address
'Lin Lin'
;Tongji University
China
;
_audit_update_record             
;
2021-02-17 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'F O15 Pb2 Se3 V3'
_chemical_formula_weight         1063.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   5.2548(2)
_cell_length_b                   12.0864(5)
_cell_length_c                   21.0937(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1339.69(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3724
_cell_measurement_theta_min      3.3522
_cell_measurement_theta_max      27.0301

_exptl_crystal_description       rodlike
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.271
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    35.312
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2541
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8102
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.352
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2927
_reflns_number_gt                2504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.021(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2927
_refine_ls_number_parameters     220
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.987
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.48901(13) 0.28108(5) 0.57551(3) 0.0137(3) Uani 1 1 d . . . . .
Pb2 Pb 0.50298(15) 0.47022(4) 0.77888(3) 0.0148(3) Uani 1 1 d . . . . .
Se1 Se 0.5140(4) -0.00917(11) 0.49094(6) 0.0084(4) Uani 1 1 d . . . . .
Se2 Se 0.1380(3) 0.22597(12) 0.71372(7) 0.0055(4) Uani 1 1 d . . . . .
Se3 Se -0.0497(2) 0.31847(11) 0.88505(7) 0.0057(4) Uani 1 1 d . . . . .
V1 V 0.5179(5) 0.02285(19) 0.33999(11) 0.0081(6) Uani 1 1 d . . . . .
V2 V 0.4655(5) 0.17224(19) 0.85375(12) 0.0065(6) Uani 1 1 d . . . . .
V3 V 0.9466(5) 0.08606(19) 0.58879(12) 0.0069(7) Uani 1 1 d . . . . .
F1 F 1.015(2) 0.5094(7) 0.7486(4) 0.018(2) Uani 1 1 d . . . . .
O1 O 0.3729(19) -0.0975(8) 0.3613(5) 0.006(2) Uani 1 1 d . U . . .
O2 O 0.631(2) 0.0632(9) 0.4256(5) 0.012(3) Uani 1 1 d . . . . .
O3 O 0.2636(18) 0.3524(8) 0.6915(5) 0.005(2) Uani 1 1 d . U . . .
O4 O 0.779(2) 0.3907(9) 0.6625(6) 0.013(3) Uani 1 1 d . . . . .
O5 O 0.3735(19) 0.5540(8) 0.6659(5) 0.008(2) Uani 1 1 d . . . . .
O6 O 0.3859(19) 0.1729(8) 0.7534(5) 0.007(2) Uani 1 1 d . U . . .
O7 O 0.7349(17) 0.2757(9) 0.8281(5) 0.004(2) Uani 1 1 d . U . . .
O8 O 0.511(3) 0.1857(8) 0.9289(4) 0.019(2) Uani 1 1 d . . . . .
O9 O 0.2240(19) 0.3180(9) 0.8424(5) 0.008(2) Uani 1 1 d . . . . .
O10 O 0.7147(19) 0.1008(9) 0.6395(5) 0.009(2) Uani 1 1 d . U . . .
O11 O 0.898(2) 0.1938(9) 0.5387(5) 0.012(2) Uani 1 1 d . . . . .
O12 O 0.1961(19) 0.1613(8) 0.6423(5) 0.009(2) Uani 1 1 d . U . . .
O13 O 0.787(2) -0.0227(9) 0.5344(6) 0.014(3) Uani 1 1 d . U . . .
O14 O 0.862(2) 0.4529(9) 0.8818(5) 0.013(2) Uani 1 1 d . U . . .
O15 O 0.347(2) 0.0931(9) 0.5245(5) 0.014(3) 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
Pb1 O11 2.475(11) 3_456 ?
Pb1 O11 2.517(10) . ?
Pb1 O12 2.540(10) . ?
Pb1 O15 2.622(11) . ?
Pb1 O2 2.662(10) 3_456 ?
Pb1 O4 2.728(11) . ?
Pb1 V3 3.379(2) . ?
Pb2 O10 2.601(10) 4_656 ?
Pb2 O6 2.609(10) 4_656 ?
Pb2 O3 2.648(10) . ?
Pb2 O5 2.677(10) . ?
Pb2 F1 2.682(13) 1_455 ?
Pb2 O9 2.707(10) . ?
Se1 O15 1.673(11) . ?
Se1 O13 1.711(11) . ?
Se1 O2 1.744(10) . ?
Se2 O6 1.676(10) . ?
Se2 O12 1.724(11) . ?
Se2 O3 1.729(10) . ?
Se3 O14 1.690(11) 1_455 ?
Se3 O9 1.697(10) . ?
Se3 O7 1.729(10) 1_455 ?
V1 O4 1.635(11) 3_456 ?
V1 O1 1.702(10) . ?
V1 F1 1.909(9) 3_456 ?
V1 O2 1.963(11) . ?
V1 O3 2.093(10) 3_556 ?
V1 O5 2.090(10) 3_556 ?
V2 O8 1.611(10) . ?
V2 O5 1.712(10) 4_646 ?
V2 O7 1.965(10) . ?
V2 O1 2.001(10) 2 ?
V2 O6 2.158(10) . ?
V2 O9 2.184(11) . ?
V3 O10 1.631(11) . ?
V3 O11 1.696(11) . ?
V3 O13 1.935(11) . ?
V3 O12 1.955(10) 1_655 ?
V3 O14 1.996(11) 4_746 ?
F1 V1 1.909(9) 3_556 ?
F1 Pb2 2.682(13) 1_655 ?
O1 V2 2.001(10) 2_554 ?
O2 Pb1 2.662(10) 3_556 ?
O3 V1 2.093(10) 3_456 ?
O4 V1 1.635(11) 3_556 ?
O5 V2 1.712(10) 4_656 ?
O5 V1 2.090(10) 3_456 ?
O6 Pb2 2.609(10) 4_646 ?
O7 Se3 1.729(10) 1_655 ?
O10 Pb2 2.601(10) 4_646 ?
O11 Pb1 2.475(11) 3_556 ?
O12 V3 1.955(10) 1_455 ?
O14 Se3 1.690(11) 1_655 ?
O14 V3 1.996(11) 4_756 ?

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
O11 Pb1 O11 85.2(3) 3_456 . ?
O11 Pb1 O12 119.6(3) 3_456 . ?
O11 Pb1 O12 116.7(3) . . ?
O11 Pb1 O15 69.7(4) 3_456 . ?
O11 Pb1 O15 75.7(3) . . ?
O12 Pb1 O15 64.0(3) . . ?
O11 Pb1 O2 76.6(3) 3_456 3_456 ?
O11 Pb1 O2 153.8(3) . 3_456 ?
O12 Pb1 O2 88.8(3) . 3_456 ?
O15 Pb1 O2 114.1(3) . 3_456 ?
O11 Pb1 O4 134.7(3) 3_456 . ?
O11 Pb1 O4 86.2(3) . . ?
O12 Pb1 O4 104.0(3) . . ?
O15 Pb1 O4 148.8(3) . . ?
O2 Pb1 O4 93.3(3) 3_456 . ?
O11 Pb1 V3 107.7(3) 3_456 . ?
O11 Pb1 V3 29.0(3) . . ?
O12 Pb1 V3 89.3(2) . . ?
O15 Pb1 V3 68.4(2) . . ?
O2 Pb1 V3 175.7(2) 3_456 . ?
O4 Pb1 V3 83.4(2) . . ?
O10 Pb2 O6 72.6(3) 4_656 4_656 ?
O10 Pb2 O3 125.4(3) 4_656 . ?
O6 Pb2 O3 115.5(3) 4_656 . ?
O10 Pb2 O5 104.4(3) 4_656 . ?
O6 Pb2 O5 58.0(3) 4_656 . ?
O3 Pb2 O5 57.5(3) . . ?
O10 Pb2 F1 68.3(3) 4_656 1_455 ?
O6 Pb2 F1 89.2(3) 4_656 1_455 ?
O3 Pb2 F1 58.4(3) . 1_455 ?
O5 Pb2 F1 58.6(3) . 1_455 ?
O10 Pb2 O9 81.2(3) 4_656 . ?
O6 Pb2 O9 152.7(3) 4_656 . ?
O3 Pb2 O9 73.8(3) . . ?
O5 Pb2 O9 124.1(3) . . ?
F1 Pb2 O9 73.8(3) 1_455 . ?
O15 Se1 O13 106.4(5) . . ?
O15 Se1 O2 98.6(5) . . ?
O13 Se1 O2 100.1(5) . . ?
O6 Se2 O12 97.2(5) . . ?
O6 Se2 O3 100.2(5) . . ?
O12 Se2 O3 95.5(5) . . ?
O14 Se3 O9 102.3(5) 1_455 . ?
O14 Se3 O7 94.6(5) 1_455 1_455 ?
O9 Se3 O7 100.7(5) . 1_455 ?
O4 V1 O1 102.1(5) 3_456 . ?
O4 V1 F1 95.4(6) 3_456 3_456 ?
O1 V1 F1 94.7(5) . 3_456 ?
O4 V1 O2 95.9(6) 3_456 . ?
O1 V1 O2 96.0(5) . . ?
F1 V1 O2 162.5(5) 3_456 . ?
O4 V1 O3 90.2(5) 3_456 3_556 ?
O1 V1 O3 167.3(5) . 3_556 ?
F1 V1 O3 80.8(4) 3_456 3_556 ?
O2 V1 O3 85.8(4) . 3_556 ?
O4 V1 O5 165.7(5) 3_456 3_556 ?
O1 V1 O5 92.1(4) . 3_556 ?
F1 V1 O5 81.8(5) 3_456 3_556 ?
O2 V1 O5 84.0(5) . 3_556 ?
O3 V1 O5 75.5(4) 3_556 3_556 ?
O8 V2 O5 104.4(6) . 4_646 ?
O8 V2 O7 95.7(6) . . ?
O5 V2 O7 96.3(5) 4_646 . ?
O8 V2 O1 95.7(6) . 2 ?
O5 V2 O1 94.7(5) 4_646 2 ?
O7 V2 O1 161.7(4) . 2 ?
O8 V2 O6 173.5(5) . . ?
O5 V2 O6 82.0(5) 4_646 . ?
O7 V2 O6 82.4(4) . . ?
O1 V2 O6 84.7(4) 2 . ?
O8 V2 O9 96.5(5) . . ?
O5 V2 O9 159.1(5) 4_646 . ?
O7 V2 O9 82.8(4) . . ?
O1 V2 O9 81.8(4) 2 . ?
O6 V2 O9 77.1(4) . . ?
O10 V3 O11 102.2(5) . . ?
O10 V3 O13 98.0(5) . . ?
O11 V3 O13 95.0(5) . . ?
O10 V3 O12 94.1(5) . 1_655 ?
O11 V3 O12 96.0(5) . 1_655 ?
O13 V3 O12 161.6(5) . 1_655 ?
O10 V3 O14 105.1(5) . 4_746 ?
O11 V3 O14 152.7(5) . 4_746 ?
O13 V3 O14 81.6(5) . 4_746 ?
O12 V3 O14 81.8(4) 1_655 4_746 ?
O10 V3 Pb1 56.4(4) . . ?
O11 V3 Pb1 46.0(4) . . ?
O13 V3 Pb1 96.7(3) . . ?
O12 V3 Pb1 101.6(3) 1_655 . ?
O14 V3 Pb1 161.1(3) 4_746 . ?
V1 F1 Pb2 101.0(5) 3_556 1_655 ?
V1 O1 V2 139.7(6) . 2_554 ?
Se1 O2 V1 119.7(5) . . ?
Se1 O2 Pb1 127.7(5) . 3_556 ?
V1 O2 Pb1 112.4(4) . 3_556 ?
Se2 O3 V1 119.2(5) . 3_456 ?
Se2 O3 Pb2 117.9(5) . . ?
V1 O3 Pb2 97.2(4) 3_456 . ?
V1 O4 Pb1 135.9(6) 3_556 . ?
V2 O5 V1 143.0(6) 4_656 3_456 ?
V2 O5 Pb2 113.9(5) 4_656 . ?
V1 O5 Pb2 96.4(4) 3_456 . ?
Se2 O6 V2 129.9(6) . . ?
Se2 O6 Pb2 113.8(5) . 4_646 ?
V2 O6 Pb2 102.1(4) . 4_646 ?
Se3 O7 V2 118.0(6) 1_655 . ?
Se3 O9 V2 115.9(5) . . ?
Se3 O9 Pb2 136.0(5) . . ?
V2 O9 Pb2 106.7(4) . . ?
V3 O10 Pb2 134.1(6) . 4_646 ?
V3 O11 Pb1 132.2(5) . 3_556 ?
V3 O11 Pb1 105.0(5) . . ?
Pb1 O11 Pb1 114.4(4) 3_556 . ?
Se2 O12 V3 126.6(6) . 1_455 ?
Se2 O12 Pb1 109.5(5) . . ?
V3 O12 Pb1 110.5(5) 1_455 . ?
Se1 O13 V3 128.0(6) . . ?
Se3 O14 V3 128.7(6) 1_655 4_756 ?
Se1 O15 Pb1 131.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 V1 O1 V2 28.2(10) 3_456 . . 2_554 ?
F1 V1 O1 V2 -68.3(10) 3_456 . . 2_554 ?
O2 V1 O1 V2 125.6(9) . . . 2_554 ?
O3 V1 O1 V2 -137.0(18) 3_556 . . 2_554 ?
O5 V1 O1 V2 -150.2(9) 3_556 . . 2_554 ?
O15 Se1 O2 V1 -113.4(7) . . . . ?
O13 Se1 O2 V1 138.1(7) . . . . ?
O15 Se1 O2 Pb1 72.2(7) . . . 3_556 ?
O13 Se1 O2 Pb1 -36.3(8) . . . 3_556 ?
O6 Se2 O3 V1 -164.3(6) . . . 3_456 ?
O12 Se2 O3 V1 97.4(6) . . . 3_456 ?
O6 Se2 O3 Pb2 -47.0(6) . . . . ?
O12 Se2 O3 Pb2 -145.3(5) . . . . ?
O12 Se2 O6 V2 -166.8(7) . . . . ?
O3 Se2 O6 V2 96.2(7) . . . . ?
O12 Se2 O6 Pb2 -35.0(6) . . . 4_646 ?
O3 Se2 O6 Pb2 -132.0(5) . . . 4_646 ?
O14 Se3 O9 V2 164.1(6) 1_455 . . . ?
O7 Se3 O9 V2 -98.7(6) 1_455 . . . ?
O14 Se3 O9 Pb2 -0.4(9) 1_455 . . . ?
O7 Se3 O9 Pb2 96.7(8) 1_455 . . . ?
O11 V3 O10 Pb2 161.3(7) . . . 4_646 ?
O13 V3 O10 Pb2 64.4(8) . . . 4_646 ?
O12 V3 O10 Pb2 -101.7(8) 1_655 . . 4_646 ?
O14 V3 O10 Pb2 -19.0(9) 4_746 . . 4_646 ?
Pb1 V3 O10 Pb2 157.2(9) . . . 4_646 ?
O10 V3 O11 Pb1 -149.9(7) . . . 3_556 ?
O13 V3 O11 Pb1 -50.6(8) . . . 3_556 ?
O12 V3 O11 Pb1 114.5(7) 1_655 . . 3_556 ?
O14 V3 O11 Pb1 30.8(15) 4_746 . . 3_556 ?
Pb1 V3 O11 Pb1 -145.1(10) . . . 3_556 ?
O10 V3 O11 Pb1 -4.8(6) . . . . ?
O13 V3 O11 Pb1 94.5(5) . . . . ?
O12 V3 O11 Pb1 -100.3(5) 1_655 . . . ?
O14 V3 O11 Pb1 175.9(8) 4_746 . . . ?
O6 Se2 O12 V3 134.4(7) . . . 1_455 ?
O3 Se2 O12 V3 -124.5(7) . . . 1_455 ?
O6 Se2 O12 Pb1 -88.9(5) . . . . ?
O3 Se2 O12 Pb1 12.1(5) . . . . ?
O15 Se1 O13 V3 -22.1(9) . . . . ?
O2 Se1 O13 V3 80.1(8) . . . . ?
O13 Se1 O15 Pb1 38.1(9) . . . . ?
O2 Se1 O15 Pb1 -65.2(8) . . . . ?

_refine_diff_density_max         1.497
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.370



