# Electronic Supplementary Material (ESI) for ChemComm.
# 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 2027862'
_audit_update_record             
;
2020-09-05 deposited with the CCDC.	2021-05-21 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            'C108 H60 Cl6 N6 O40 Zr12'
_chemical_formula_weight         3388.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   36.6049(6)
_cell_length_b                   36.6049(6)
_cell_length_c                   36.6049(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     49048(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4391
_cell_measurement_theta_min      3.9660
_cell_measurement_theta_max      65.5020

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.918
_exptl_crystal_F_000             13216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.958
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            14504
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         4.005
_diffrn_reflns_theta_max         72.162
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2385
_reflns_number_gt                1383
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1414P)²+890.2360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2385
_refine_ls_number_parameters     67
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.3196
_refine_ls_wR_factor_gt          0.2618
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.031
_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
Zr1 Zr 0.67487(3) 0.61049(2) 0.38951(2) 0.0918(6) Uani 1 2 d S T P . .
Cl2 Cl 0.6126(2) 0.5000 0.3874(2) 0.106(3) Uani 0.5 4 d S T P . .
O2 O 0.64306(17) 0.64306(17) 0.35694(17) 0.084(4) Uani 1 6 d S T P . .
O3 O 0.63629(16) 0.5762(2) 0.36371(16) 0.087(2) Uani 1 2 d S T P . .
O1 O 0.7048(2) 0.6620(2) 0.3952(2) 0.128(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6585(3) 0.5000 0.3415(3) 0.158(5) Uani 0.5 4 d S T P . .
C1 C 0.6938(3) 0.6938(3) 0.3949(5) 0.128(2) Uani 1 2 d S T P . .
C2 C 0.7236(3) 0.7236(3) 0.3952(5) 0.128(2) Uani 1 2 d DS T P . .
C6 C 0.6867(4) 0.5504(3) 0.4227(3) 0.146(5) Uani 1 1 d . . . . .
H6 H 0.6705 0.5284 0.4221 0.176 Uiso 1 1 calc R U . . .
C5 C 0.7162(4) 0.5563(4) 0.4008(4) 0.153(5) Uani 1 1 d . U . . .
H5 H 0.7255 0.5391 0.3817 0.183 Uiso 1 1 calc R U . . .
C4 C 0.7343(6) 0.5862(4) 0.4138(4) 0.161(7) Uani 1 2 d S TU P . .
H4 H 0.7591 0.5943 0.4057 0.193 Uiso 1 2 calc R U P . .
C3 C 0.7592(3) 0.7125(2) 0.3939(4) 0.128(2) Uani 1 1 d D . . . .
N1 N 0.7708(6) 0.6765(3) 0.3870(11) 0.128(2) Uani 0.25 1 d 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
Zr1 O2 2.049(4) . ?
Zr1 O3 2.112(5) . ?
Zr1 O3 2.112(5) 17_656 ?
Zr1 O1 2.190(7) 117_566 ?
Zr1 O1 2.190(7) . ?
Zr1 C4 2.51(2) . ?
Zr1 C5 2.528(14) 117_566 ?
Zr1 C5 2.528(14) . ?
Zr1 C6 2.550(11) . ?
Zr1 C6 2.550(11) 117_566 ?
Zr1 Zr1 3.333(2) 18_566 ?
Zr1 Zr1 3.333(2) 17_656 ?
Cl2 Cl1 2.38(2) . ?
O2 Zr1 2.049(4) 17_656 ?
O2 Zr1 2.049(4) 18_566 ?
O3 Zr1 2.112(5) 18_566 ?
O1 C1 1.233(9) . ?
C1 O1 1.233(10) 116 ?
C1 C2 1.54(2) . ?
C2 C3 1.366(10) 116 ?
C2 C3 1.366(10) . ?
C6 C5 1.362(18) . ?
C6 C6 1.39(2) 117_566 ?
C6 H6 1.0000 . ?
C5 C4 1.364(18) . ?
C5 H5 1.0000 . ?
C4 C5 1.364(18) 117_566 ?
C4 H4 1.0000 . ?
C3 N1 1.409(13) . ?
C3 C3 1.461(18) 187_665 ?

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
O2 Zr1 O3 72.9(3) . . ?
O2 Zr1 O3 72.9(3) . 17_656 ?
O3 Zr1 O3 94.8(4) . 17_656 ?
O2 Zr1 O1 80.7(3) . 117_566 ?
O3 Zr1 O1 83.9(3) . 117_566 ?
O3 Zr1 O1 152.6(3) 17_656 117_566 ?
O2 Zr1 O1 80.7(3) . . ?
O3 Zr1 O1 152.6(3) . . ?
O3 Zr1 O1 83.9(3) 17_656 . ?
O1 Zr1 O1 85.0(5) 117_566 . ?
O2 Zr1 C4 154.7(6) . . ?
O3 Zr1 C4 121.8(3) . . ?
O3 Zr1 C4 121.8(3) 17_656 . ?
O1 Zr1 C4 80.7(4) 117_566 . ?
O1 Zr1 C4 80.7(4) . . ?
O2 Zr1 C5 153.0(3) . 117_566 ?
O3 Zr1 C5 130.9(4) . 117_566 ?
O3 Zr1 C5 90.4(4) 17_656 117_566 ?
O1 Zr1 C5 111.1(4) 117_566 117_566 ?
O1 Zr1 C5 76.5(4) . 117_566 ?
C4 Zr1 C5 31.4(4) . 117_566 ?
O2 Zr1 C5 153.0(3) . . ?
O3 Zr1 C5 90.4(4) . . ?
O3 Zr1 C5 130.9(4) 17_656 . ?
O1 Zr1 C5 76.5(4) 117_566 . ?
O1 Zr1 C5 111.1(4) . . ?
C4 Zr1 C5 31.4(4) . . ?
C5 Zr1 C5 52.1(7) 117_566 . ?
O2 Zr1 C6 151.1(4) . . ?
O3 Zr1 C6 79.3(3) . . ?
O3 Zr1 C6 102.5(4) 17_656 . ?
O1 Zr1 C6 104.1(4) 117_566 . ?
O1 Zr1 C6 127.7(4) . . ?
C4 Zr1 C6 51.6(6) . . ?
C5 Zr1 C6 52.0(4) 117_566 . ?
C5 Zr1 C6 31.1(4) . . ?
O2 Zr1 C6 151.1(4) . 117_566 ?
O3 Zr1 C6 102.5(4) . 117_566 ?
O3 Zr1 C6 79.3(3) 17_656 117_566 ?
O1 Zr1 C6 127.7(4) 117_566 117_566 ?
O1 Zr1 C6 104.1(4) . 117_566 ?
C4 Zr1 C6 51.6(6) . 117_566 ?
C5 Zr1 C6 31.1(4) 117_566 117_566 ?
C5 Zr1 C6 52.0(4) . 117_566 ?
C6 Zr1 C6 31.7(6) . 117_566 ?
O2 Zr1 Zr1 35.58(15) . 18_566 ?
O3 Zr1 Zr1 37.89(17) . 18_566 ?
O3 Zr1 Zr1 87.0(2) 17_656 18_566 ?
O1 Zr1 Zr1 75.2(2) 117_566 18_566 ?
O1 Zr1 Zr1 114.9(2) . 18_566 ?
C4 Zr1 Zr1 149.60(8) . 18_566 ?
C5 Zr1 Zr1 167.9(4) 117_566 18_566 ?
C5 Zr1 Zr1 122.6(3) . 18_566 ?
C6 Zr1 Zr1 117.2(3) . 18_566 ?
C6 Zr1 Zr1 136.9(3) 117_566 18_566 ?
O2 Zr1 Zr1 35.58(15) . 17_656 ?
O3 Zr1 Zr1 87.0(2) . 17_656 ?
O3 Zr1 Zr1 37.89(17) 17_656 17_656 ?
O1 Zr1 Zr1 114.9(2) 117_566 17_656 ?
O1 Zr1 Zr1 75.2(2) . 17_656 ?
C4 Zr1 Zr1 149.60(8) . 17_656 ?
C5 Zr1 Zr1 122.6(3) 117_566 17_656 ?
C5 Zr1 Zr1 167.9(4) . 17_656 ?
C6 Zr1 Zr1 136.9(3) . 17_656 ?
C6 Zr1 Zr1 117.2(3) 117_566 17_656 ?
Zr1 Zr1 Zr1 60.0 18_566 17_656 ?
Zr1 O2 Zr1 108.8(3) . 17_656 ?
Zr1 O2 Zr1 108.8(3) . 18_566 ?
Zr1 O2 Zr1 108.8(3) 17_656 18_566 ?
Zr1 O3 Zr1 104.2(3) . 18_566 ?
C1 O1 Zr1 130.5(9) . . ?
O1 C1 O1 128.2(16) . 116 ?
O1 C1 C2 115.9(8) . . ?
O1 C1 C2 115.9(8) 116 . ?
C3 C2 C3 124.4(13) 116 . ?
C3 C2 C1 117.7(6) 116 . ?
C3 C2 C1 117.7(6) . . ?
C5 C6 C6 107.7(9) . 117_566 ?
C5 C6 Zr1 73.6(8) . . ?
C6 C6 Zr1 74.2(3) 117_566 . ?
C5 C6 H6 125.8 . . ?
C6 C6 H6 125.8 117_566 . ?
Zr1 C6 H6 125.8 . . ?
C6 C5 C4 107.7(16) . . ?
C6 C5 Zr1 75.3(8) . . ?
C4 C5 Zr1 73.7(11) . . ?
C6 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Zr1 C5 H5 125.7 . . ?
C5 C4 C5 109(2) . 117_566 ?
C5 C4 Zr1 74.9(11) . . ?
C5 C4 Zr1 74.9(11) 117_566 . ?
C5 C4 H4 125.0 . . ?
C5 C4 H4 125.0 117_566 . ?
Zr1 C4 H4 125.0 . . ?
C2 C3 N1 124.8(13) . . ?
C2 C3 C3 117.7(6) . 187_665 ?
N1 C3 C3 116.8(11) . 187_665 ?

_refine_diff_density_max         0.745
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.100



