# Electronic Supplementary Material (ESI) for RSC Medicinal Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_naho27-vor
_database_code_depnum_ccdc_archive 'CCDC 2144367'
loop_
_audit_author_name
_audit_author_address
'Jorg-M. Neudorfl'
;Department Chemie, Organische Chemie, Universitaet zu Koeln
Germany
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H16 Co2 O9'
_chemical_formula_sum            'C23 H16 Co2 O9'
_chemical_formula_weight         554.22

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   8.356(3)
_cell_length_b                   11.050(5)
_cell_length_c                   13.470(5)
_cell_angle_alpha                85.039(15)
_cell_angle_beta                 72.36(2)
_cell_angle_gamma                86.48(3)
_cell_volume                     1180.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2578
_cell_measurement_theta_min      2.525
_cell_measurement_theta_max      24.998

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.455
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  Nonius-KappaCCD
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2578
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.525
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.539
_diffrn_measured_fraction_theta_full 0.539
_diffrn_reflns_Laue_measured_fraction_max 0.539
_diffrn_reflns_Laue_measured_fraction_full 0.539
_diffrn_reflns_point_group_measured_fraction_max 0.539
_diffrn_reflns_point_group_measured_fraction_full 0.539
_reflns_number_total             2228
_reflns_number_gt                1214
_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.
 
 _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       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_data_reduction        'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2015)'
_computing_structure_refinement  
;
SHELXL-2014/7 (Sheldrick, 2014)
SHELXLE (C. B. Huebschle 2016)'
;
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2017)'


_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)+(0.0299P)²] 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         2228
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_restrained_S_all      0.861
_refine_ls_shift/su_max          0.003
_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
Co1 Co 0.39167(9) 0.73018(10) 0.60003(6) 0.0586(4) Uani 1 1 d . . . . .
Co2 Co 0.55568(9) 0.79849(10) 0.70744(7) 0.0595(4) Uani 1 1 d . . . . .
C2 C 0.5387(8) 0.5148(7) 0.7190(5) 0.051(2) Uani 1 1 d . . . . .
C3 C 0.4739(7) 0.6354(7) 0.7088(5) 0.054(2) Uani 1 1 d . . . . .
O3 O 0.0282(5) 0.6196(6) 1.1177(3) 0.081(2) Uani 1 1 d . . . . .
C8 C -0.0478(7) 0.8525(8) 0.9316(6) 0.064(3) Uani 1 1 d . . . . .
C9 C 0.7028(7) 0.4784(7) 0.6595(5) 0.056(2) Uani 1 1 d . . . . .
H9 H 0.768419 0.535047 0.608645 0.068 Uiso 1 1 calc R U . . .
O2 O -0.1489(6) 0.9450(6) 0.9161(4) 0.086(2) Uani 1 1 d . . . . .
C11 C 0.4825(12) 0.9525(10) 0.7088(9) 0.097(4) Uani 1 1 d . . . . .
C12 C 0.7679(8) 0.3678(8) 0.6724(5) 0.065(3) Uani 1 1 d . . . . .
H12 H 0.879930 0.348693 0.632221 0.078 Uiso 1 1 calc R U . . .
C13 C 0.1846(7) 0.6627(7) 0.9368(5) 0.056(3) Uani 1 1 d . . . . .
H13 H 0.265094 0.598988 0.939519 0.068 Uiso 1 1 calc R U . . .
C14 C 0.0814(8) 0.8224(7) 0.8394(5) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.086115 0.865453 0.774454 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6784(9) 0.2802(8) 0.7421(6) 0.066(3) Uani 1 1 d . . . . .
C16 C -0.0597(8) 0.7807(8) 1.0216(5) 0.070(3) Uani 1 1 d . . . . .
H16 H -0.148679 0.796641 1.082901 0.084 Uiso 1 1 calc R U . . .
C17 C 0.4487(7) 0.4232(8) 0.7863(6) 0.066(3) Uani 1 1 d . . . . .
H17 H 0.334234 0.439775 0.823482 0.079 Uiso 1 1 calc R U . . .
C18 C -0.2701(8) 0.9916(8) 1.0070(6) 0.086(3) Uani 1 1 d . . . . .
H18A H -0.361102 0.934632 1.034765 0.129 Uiso 1 1 calc R U . . .
H18B H -0.316422 1.070609 0.987579 0.129 Uiso 1 1 calc R U . . .
H18C H -0.215115 1.001302 1.060467 0.129 Uiso 1 1 calc R U . . .
O1 O 0.7343(6) 0.1690(5) 0.7638(4) 0.092(2) Uani 1 1 d . . . . .
C22 C 0.1973(7) 0.7328(7) 0.8440(5) 0.055(3) Uani 1 1 d . . . . .
O5 O 0.6721(6) 0.6847(7) 0.4112(4) 0.112(3) Uani 1 1 d . . . . .
C26 C 0.5635(8) 0.7007(10) 0.4813(6) 0.088(4) Uani 1 1 d . . . . .
C28 C 0.2362(8) 0.6296(8) 0.5935(5) 0.070(3) Uani 1 1 d . . . . .
C30 C 0.0529(8) 0.6869(8) 1.0253(6) 0.064(3) Uani 1 1 d . . . . .
C33 C 0.1317(8) 0.5138(8) 1.1223(5) 0.081(3) Uani 1 1 d . . . . .
H33A H 0.127179 0.460452 1.068871 0.121 Uiso 1 1 calc R U . . .
H33B H 0.091612 0.470795 1.191503 0.121 Uiso 1 1 calc R U . . .
H33C H 0.247860 0.537144 1.109774 0.121 Uiso 1 1 calc R U . . .
C35 C 0.5159(8) 0.3136(8) 0.8009(6) 0.074(3) Uani 1 1 d . . . . .
H35 H 0.451888 0.256716 0.852311 0.088 Uiso 1 1 calc R U . . .
C37 C 0.9012(9) 0.1354(9) 0.7082(6) 0.120(4) Uani 1 1 d . . . . .
H37A H 0.917866 0.150804 0.633119 0.179 Uiso 1 1 calc R U . . .
H37B H 0.922435 0.048740 0.724154 0.179 Uiso 1 1 calc R U . . .
H37C H 0.979253 0.183265 0.728926 0.179 Uiso 1 1 calc R U . . .
C39 C 0.5973(7) 0.7721(7) 0.8295(6) 0.070(3) Uani 1 1 d . . . . .
C45 C 0.3448(8) 0.7105(7) 0.7489(5) 0.051(2) Uani 1 1 d . . . . .
O1A O 0.6143(6) 0.7449(6) 0.9088(4) 0.107(3) Uani 1 1 d . . . . .
O2A O 0.1333(6) 0.5666(6) 0.5984(4) 0.095(2) Uani 1 1 d . . . . .
O2B O 0.2422(7) 0.9610(6) 0.5441(5) 0.121(3) Uani 1 1 d . . . . .
O3B O 0.8982(5) 0.7981(6) 0.5642(4) 0.114(3) Uani 1 1 d . . . . .
C5A C 0.2995(9) 0.8724(9) 0.5668(6) 0.074(3) Uani 1 1 d . . . . .
O1B O 0.4290(9) 1.0493(7) 0.7092(7) 0.117(3) Uani 1 1 d . . . . .
C1C C 0.7672(8) 0.7974(8) 0.6175(6) 0.080(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
Co1 C28 1.788(8) . ?
Co1 C5A 1.789(9) . ?
Co1 C26 1.835(9) . ?
Co1 C45 1.918(6) . ?
Co1 C3 1.993(6) . ?
Co1 Co2 2.4614(15) . ?
Co2 C11 1.773(12) . ?
Co2 C39 1.777(8) . ?
Co2 C1C 1.815(7) . ?
Co2 C3 1.963(8) . ?
Co2 C45 1.971(6) . ?
C2 C17 1.391(7) . ?
C2 C9 1.417(9) . ?
C2 C3 1.418(10) . ?
C3 C45 1.326(10) . ?
O3 C30 1.359(7) . ?
O3 C33 1.420(9) . ?
C8 O2 1.329(8) . ?
C8 C16 1.370(8) . ?
C8 C14 1.426(9) . ?
C9 C12 1.325(10) . ?
C9 H9 0.9500 . ?
O2 C18 1.444(9) . ?
C11 O1B 1.133(13) . ?
C12 C15 1.372(7) . ?
C12 H12 0.9500 . ?
C13 C30 1.389(9) . ?
C13 C22 1.391(7) . ?
C13 H13 0.9500 . ?
C14 C22 1.353(9) . ?
C14 H14 0.9500 . ?
C15 O1 1.329(9) . ?
C15 C35 1.395(10) . ?
C16 C30 1.365(10) . ?
C16 H16 0.9500 . ?
C17 C35 1.328(10) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1 C37 1.413(8) . ?
C22 C45 1.510(10) . ?
O5 C26 1.112(7) . ?
C28 O2A 1.122(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 O1A 1.133(6) . ?
O2B C5A 1.124(9) . ?
O3B C1C 1.113(6) . ?

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
C28 Co1 C5A 99.9(3) . . ?
C28 Co1 C26 102.1(4) . . ?
C5A Co1 C26 103.7(3) . . ?
C28 Co1 C45 95.9(3) . . ?
C5A Co1 C45 108.7(4) . . ?
C26 Co1 C45 139.4(3) . . ?
C28 Co1 C3 98.9(3) . . ?
C5A Co1 C3 144.7(4) . . ?
C26 Co1 C3 101.2(3) . . ?
C45 Co1 C3 39.6(3) . . ?
C28 Co1 Co2 146.1(2) . . ?
C5A Co1 Co2 100.2(3) . . ?
C26 Co1 Co2 99.3(2) . . ?
C45 Co1 Co2 51.68(18) . . ?
C3 Co1 Co2 51.0(2) . . ?
C11 Co2 C39 102.7(4) . . ?
C11 Co2 C1C 105.9(4) . . ?
C39 Co2 C1C 101.2(3) . . ?
C11 Co2 C3 139.9(3) . . ?
C39 Co2 C3 95.0(3) . . ?
C1C Co2 C3 105.5(4) . . ?
C11 Co2 C45 102.3(3) . . ?
C39 Co2 C45 96.1(2) . . ?
C1C Co2 C45 142.5(4) . . ?
C3 Co2 C45 39.4(3) . . ?
C11 Co2 Co1 97.1(3) . . ?
C39 Co2 Co1 143.8(2) . . ?
C1C Co2 Co1 102.1(3) . . ?
C3 Co2 Co1 52.07(17) . . ?
C45 Co2 Co1 49.79(19) . . ?
C17 C2 C9 114.6(7) . . ?
C17 C2 C3 123.7(6) . . ?
C9 C2 C3 121.7(5) . . ?
C45 C3 C2 143.3(5) . . ?
C45 C3 Co2 70.6(5) . . ?
C2 C3 Co2 135.4(4) . . ?
C45 C3 Co1 67.2(4) . . ?
C2 C3 Co1 134.1(6) . . ?
Co2 C3 Co1 77.0(2) . . ?
C30 O3 C33 119.0(6) . . ?
O2 C8 C16 128.3(7) . . ?
O2 C8 C14 113.7(6) . . ?
C16 C8 C14 117.9(8) . . ?
C12 C9 C2 122.2(6) . . ?
C12 C9 H9 118.9 . . ?
C2 C9 H9 118.9 . . ?
C8 O2 C18 117.5(6) . . ?
O1B C11 Co2 176.8(8) . . ?
C9 C12 C15 122.0(7) . . ?
C9 C12 H12 119.0 . . ?
C15 C12 H12 119.0 . . ?
C30 C13 C22 119.3(7) . . ?
C30 C13 H13 120.3 . . ?
C22 C13 H13 120.3 . . ?
C22 C14 C8 120.3(6) . . ?
C22 C14 H14 119.8 . . ?
C8 C14 H14 119.8 . . ?
O1 C15 C12 126.6(7) . . ?
O1 C15 C35 116.5(6) . . ?
C12 C15 C35 116.8(8) . . ?
C30 C16 C8 121.7(7) . . ?
C30 C16 H16 119.2 . . ?
C8 C16 H16 119.2 . . ?
C35 C17 C2 122.8(7) . . ?
C35 C17 H17 118.6 . . ?
C2 C17 H17 118.6 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 O1 C37 117.3(6) . . ?
C14 C22 C13 120.5(6) . . ?
C14 C22 C45 120.1(6) . . ?
C13 C22 C45 119.4(7) . . ?
O5 C26 Co1 177.1(8) . . ?
O2A C28 Co1 174.1(7) . . ?
O3 C30 C16 117.1(7) . . ?
O3 C30 C13 122.8(7) . . ?
C16 C30 C13 120.0(6) . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C35 C15 121.3(6) . . ?
C17 C35 H35 119.3 . . ?
C15 C35 H35 119.3 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1A C39 Co2 172.9(7) . . ?
C3 C45 C22 144.5(6) . . ?
C3 C45 Co1 73.3(4) . . ?
C22 C45 Co1 137.2(4) . . ?
C3 C45 Co2 70.0(4) . . ?
C22 C45 Co2 125.0(6) . . ?
Co1 C45 Co2 78.5(2) . . ?
O2B C5A Co1 178.7(9) . . ?
O3B C1C Co2 178.2(8) . . ?

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
C17 C2 C3 C45 7.4(16) . . . . ?
C9 C2 C3 C45 -173.1(9) . . . . ?
C17 C2 C3 Co2 132.0(6) . . . . ?
C9 C2 C3 Co2 -48.5(11) . . . . ?
C17 C2 C3 Co1 -105.8(7) . . . . ?
C9 C2 C3 Co1 73.7(8) . . . . ?
C17 C2 C9 C12 -4.1(10) . . . . ?
C3 C2 C9 C12 176.3(8) . . . . ?
C16 C8 O2 C18 11.8(11) . . . . ?
C14 C8 O2 C18 -172.5(6) . . . . ?
C2 C9 C12 C15 2.1(12) . . . . ?
O2 C8 C14 C22 177.7(6) . . . . ?
C16 C8 C14 C22 -6.1(10) . . . . ?
C9 C12 C15 O1 -177.0(9) . . . . ?
C9 C12 C15 C35 -1.3(11) . . . . ?
O2 C8 C16 C30 178.9(8) . . . . ?
C14 C8 C16 C30 3.4(11) . . . . ?
C9 C2 C17 C35 5.9(11) . . . . ?
C3 C2 C17 C35 -174.6(8) . . . . ?
C12 C15 O1 C37 -1.7(12) . . . . ?
C35 C15 O1 C37 -177.3(7) . . . . ?
C8 C14 C22 C13 5.0(10) . . . . ?
C8 C14 C22 C45 -173.2(6) . . . . ?
C30 C13 C22 C14 -1.0(10) . . . . ?
C30 C13 C22 C45 177.2(6) . . . . ?
C33 O3 C30 C16 173.6(7) . . . . ?
C33 O3 C30 C13 -5.7(10) . . . . ?
C8 C16 C30 O3 -178.7(6) . . . . ?
C8 C16 C30 C13 0.5(12) . . . . ?
C22 C13 C30 O3 177.4(6) . . . . ?
C22 C13 C30 C16 -1.8(11) . . . . ?
C2 C17 C35 C15 -5.6(14) . . . . ?
O1 C15 C35 C17 179.2(8) . . . . ?
C12 C15 C35 C17 3.0(12) . . . . ?
C2 C3 C45 C22 20(2) . . . . ?
Co2 C3 C45 C22 -122.6(11) . . . . ?
Co1 C3 C45 C22 153.8(11) . . . . ?
C2 C3 C45 Co1 -134.2(12) . . . . ?
Co2 C3 C45 Co1 83.60(15) . . . . ?
C2 C3 C45 Co2 142.2(12) . . . . ?
Co1 C3 C45 Co2 -83.60(15) . . . . ?
C14 C22 C45 C3 -170.5(10) . . . . ?
C13 C22 C45 C3 11.3(14) . . . . ?
C14 C22 C45 Co1 -29.0(12) . . . . ?
C13 C22 C45 Co1 152.8(6) . . . . ?
C14 C22 C45 Co2 84.4(7) . . . . ?
C13 C22 C45 Co2 -93.8(8) . . . . ?

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.042



