# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_km-20-02-24a_auto
_database_code_depnum_ccdc_archive 'CCDC 2463661'
loop_
_audit_author_name
_audit_author_address
'Klaus Merz'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2025-06-11 deposited with the CCDC.	2026-03-20 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         ?
_chemical_formula_sum            'C10 H13 N O2'
_chemical_formula_weight         179.21

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   20.2865(5)
_cell_length_b                   4.81140(10)
_cell_length_c                   9.8103(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.994(2)
_cell_angle_gamma                90
_cell_volume                     933.03(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6111
_cell_measurement_theta_min      4.474
_cell_measurement_theta_max      76.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.724
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_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     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Synergy'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6111
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         4.474
_diffrn_reflns_theta_max         76.469
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1789
_reflns_number_gt                1601
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0701P)²+0.3464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1789
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_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
O11 O 0.05335(4) 0.81832(19) 0.22131(9) 0.0187(3) Uani 1 1 d . . . . .
O12 O 0.10142(5) 0.5552(2) 0.08207(9) 0.0218(3) Uani 1 1 d . . . . .
N13 N 0.07573(5) 0.4435(2) 0.42784(11) 0.0174(3) Uani 1 1 d . . . . .
H13A H 0.031012 0.428297 0.386379 0.021 Uiso 1 1 d R U . . .
H13B H 0.087692 0.304917 0.491729 0.021 Uiso 1 1 d R U . . .
H13C H 0.083592 0.611056 0.471549 0.021 Uiso 1 1 d R U . . .
C1 C 0.29908(7) 0.4221(3) 0.56158(14) 0.0254(3) Uani 1 1 d . . . . .
C2 C 0.34776(8) 0.2941(4) 0.50453(18) 0.0384(4) Uani 1 1 d . . . . .
H2 H 0.334506 0.157518 0.433724 0.046 Uiso 1 1 calc R U . . .
C3 C 0.41564(9) 0.3624(4) 0.5493(2) 0.0457(5) Uani 1 1 d . . . . .
H3 H 0.448447 0.273026 0.508986 0.055 Uiso 1 1 calc R U . . .
C4 C 0.43552(8) 0.5597(4) 0.65203(19) 0.0407(4) Uani 1 1 d . . . . .
H4 H 0.482014 0.605507 0.683486 0.049 Uiso 1 1 calc R U . . .
C5 C 0.38784(9) 0.6893(4) 0.7085(2) 0.0445(5) Uani 1 1 d . . . . .
H5 H 0.401283 0.826850 0.778732 0.053 Uiso 1 1 calc R U . . .
C6 C 0.31989(8) 0.6209(4) 0.66366(18) 0.0352(4) Uani 1 1 d . . . . .
H6 H 0.287287 0.712186 0.703786 0.042 Uiso 1 1 calc R U . . .
C7 C 0.22495(7) 0.3491(4) 0.51399(17) 0.0319(4) Uani 1 1 d . . . . .
H7A H 0.201587 0.393989 0.589628 0.038 Uiso 1 1 calc R U . . .
H7B H 0.220473 0.146667 0.496141 0.038 Uiso 1 1 calc R U . . .
C8 C 0.19062(6) 0.5061(3) 0.38093(13) 0.0192(3) Uani 1 1 d . . . . .
H8A H 0.216987 0.475065 0.308745 0.023 Uiso 1 1 calc R U . . .
H8B H 0.191988 0.707600 0.401893 0.023 Uiso 1 1 calc R U . . .
C9 C 0.11707(6) 0.4216(3) 0.32059(12) 0.0165(3) Uani 1 1 d . . . . .
H9 H 0.115871 0.225459 0.286445 0.020 Uiso 1 1 calc R U . . .
C10 C 0.08701(6) 0.6135(3) 0.19730(13) 0.0160(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
O11 C10 1.2511(16) . ?
O12 C10 1.2612(15) . ?
N13 C9 1.4894(15) . ?
N13 H13A 0.9099 . ?
N13 H13B 0.9101 . ?
N13 H13C 0.9100 . ?
C1 C6 1.381(2) . ?
C1 C2 1.384(2) . ?
C1 C7 1.512(2) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.5333(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.5313(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5346(17) . ?
C9 H9 1.0000 . ?

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
C9 N13 H13A 110.0 . . ?
C9 N13 H13B 109.2 . . ?
H13A N13 H13B 109.5 . . ?
C9 N13 H13C 109.2 . . ?
H13A N13 H13C 109.5 . . ?
H13B N13 H13C 109.5 . . ?
C6 C1 C2 118.16(14) . . ?
C6 C1 C7 120.36(14) . . ?
C2 C1 C7 121.48(15) . . ?
C3 C2 C1 120.94(16) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.09(17) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.54(15) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.35(17) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.91(16) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C1 C7 C8 112.22(12) . . ?
C1 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C1 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C9 114.50(11) . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N13 C9 C10 109.09(10) . . ?
N13 C9 C8 111.26(10) . . ?
C10 C9 C8 108.97(10) . . ?
N13 C9 H9 109.2 . . ?
C10 C9 H9 109.2 . . ?
C8 C9 H9 109.2 . . ?
O12 C10 O11 126.17(12) . . ?
O12 C10 C9 116.20(11) . . ?
O11 C10 C9 117.55(11) . . ?

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
C6 C1 C2 C3 0.4(3) . . . . ?
C7 C1 C2 C3 -179.87(16) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C7 C1 C6 C5 179.85(15) . . . . ?
C6 C1 C7 C8 96.55(17) . . . . ?
C2 C1 C7 C8 -83.18(19) . . . . ?
C1 C7 C8 C9 174.90(12) . . . . ?
C7 C8 C9 N13 54.13(15) . . . . ?
C7 C8 C9 C10 174.45(12) . . . . ?
N13 C9 C10 O12 -157.86(11) . . . . ?
C8 C9 C10 O12 80.49(14) . . . . ?
N13 C9 C10 O11 25.26(15) . . . . ?
C8 C9 C10 O11 -96.39(13) . . . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_km-08-07-24-LL-9-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2463662'
loop_
_audit_author_name
_audit_author_address
'Klaus Merz'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2025-06-11 deposited with the CCDC.	2026-03-20 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         ?
_chemical_formula_sum            'C12 H10.50 N O2'
_chemical_formula_weight         200.71

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   5.41030(10)
_cell_length_b                   9.0720(2)
_cell_length_c                   19.9535(5)
_cell_angle_alpha                78.241(2)
_cell_angle_beta                 84.522(2)
_cell_angle_gamma                86.777(2)
_cell_volume                     953.75(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10706
_cell_measurement_theta_min      4.9
_cell_measurement_theta_max      76.4

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             422
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.783
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_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     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Syergy'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10706
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.983
_diffrn_reflns_theta_max         76.498
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.589
_diffrn_reflns_point_group_measured_fraction_full 0.638
_reflns_number_total             4729
_reflns_number_gt                3997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.262
_reflns_Friedel_fraction_max     0.244
_reflns_Friedel_fraction_full    0.281

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1564P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 712 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4729
_refine_ls_number_parameters     554
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1866
_refine_ls_wR_factor_gt          0.1770
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_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
C1 C 0.7380(7) 0.4065(4) 0.79858(17) 0.0297(7) Uani 1 1 d . . . . .
C2 C 0.5695(8) 0.5001(5) 0.8288(2) 0.0466(9) Uani 1 1 d . . . . .
H2 H 0.443788 0.554789 0.802833 0.056 Uiso 1 1 calc R U . . .
C3 C 0.5813(8) 0.5151(5) 0.8962(2) 0.0487(9) Uani 1 1 d . . . . .
H3 H 0.464735 0.580179 0.915662 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7596(9) 0.4368(6) 0.9347(2) 0.0458(10) Uani 1 1 d . . . . .
H4 H 0.766755 0.445847 0.981048 0.055 Uiso 1 1 calc R U . . .
C5 C 0.9280(9) 0.3449(6) 0.9052(2) 0.0623(12) Uani 1 1 d . . . . .
H5 H 1.053197 0.290519 0.931540 0.075 Uiso 1 1 calc R U . . .
C6 C 0.9188(8) 0.3302(5) 0.8384(2) 0.0521(10) Uani 1 1 d . . . . .
H6 H 1.038715 0.266571 0.819173 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7302(8) 0.3844(4) 0.72533(18) 0.0369(8) Uani 1 1 d . . . . .
H7A H 0.640080 0.291989 0.726215 0.044 Uiso 1 1 calc R U . . .
H7B H 0.902292 0.369276 0.705449 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6054(5) 0.5163(3) 0.67921(15) 0.0202(6) Uani 1 1 d . . . . .
H8A H 0.678536 0.610964 0.683830 0.024 Uiso 1 1 calc R U . . .
H8B H 0.426464 0.521684 0.694869 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6328(5) 0.5042(3) 0.60342(14) 0.0167(6) Uani 1 1 d . . . . .
H9 H 0.812061 0.485022 0.589216 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4808(5) 0.3774(3) 0.58963(14) 0.0168(6) Uani 1 1 d . . . . .
O11 O 0.2699(3) 0.4139(2) 0.56777(11) 0.0199(5) Uani 1 1 d . . . . .
O12 O 0.5701(4) 0.2450(2) 0.60301(12) 0.0240(5) Uani 1 1 d . . . . .
N2 N 0.5454(4) 0.6496(3) 0.56160(11) 0.0166(5) Uani 1 1 d . . . . .
H2A H 0.560792 0.643752 0.516395 0.025 Uiso 1 1 calc R U . . .
H2B H 0.383168 0.668668 0.574943 0.025 Uiso 1 1 calc R U . . .
H2C H 0.638746 0.725218 0.567913 0.025 Uiso 1 1 calc R U . . .
C56 C 0.2371(6) 0.8953(4) 0.79747(16) 0.0267(7) Uani 1 1 d . . . . .
C15 C 0.0520(7) 0.8312(5) 0.8464(2) 0.0389(7) Uani 1 1 d . . . . .
H15 H -0.067838 0.771327 0.833932 0.047 Uiso 1 1 calc R U . . .
C16 C 0.0418(8) 0.8543(5) 0.9133(2) 0.0458(9) Uani 1 1 d . . . . .
H16 H -0.085936 0.811317 0.946361 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2200(9) 0.9410(6) 0.93213(19) 0.0447(10) Uani 1 1 d . . . . .
H17 H 0.214510 0.956728 0.977887 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4022(7) 1.0027(5) 0.8839(2) 0.0441(8) Uani 1 1 d . . . . .
H18 H 0.523958 1.061258 0.896329 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4106(7) 0.9807(5) 0.81723(18) 0.0356(7) Uani 1 1 d . . . . .
H19 H 0.537695 1.025036 0.784352 0.043 Uiso 1 1 calc R U . . .
C20 C 0.2430(7) 0.8745(4) 0.72341(16) 0.0295(7) Uani 1 1 d . . . . .
H20A H 0.159788 0.780719 0.722210 0.035 Uiso 1 1 calc R U . . .
H20B H 0.417539 0.864921 0.704341 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1117(5) 1.0087(3) 0.67948(15) 0.0195(6) Uani 1 1 d . . . . .
H21A H 0.183955 1.102839 0.685130 0.023 Uiso 1 1 calc R U . . .
H21B H -0.066221 1.011749 0.696367 0.023 Uiso 1 1 calc R U . . .
C22 C 0.1330(5) 1.0028(3) 0.60288(14) 0.0159(5) Uani 1 1 d . . . . .
H22 H 0.311397 0.984683 0.587429 0.019 Uiso 1 1 calc R U . . .
C23 C -0.0199(5) 0.8775(3) 0.58816(14) 0.0164(6) Uani 1 1 d . . . . .
O24 O -0.2328(3) 0.9150(2) 0.56815(10) 0.0191(4) Uani 1 1 d . . . . .
O25 O 0.0703(4) 0.7451(2) 0.59918(12) 0.0241(5) Uani 1 1 d . . . . .
N1 N 0.0433(4) 1.1497(3) 0.56319(12) 0.0169(5) Uani 1 1 d . . . . .
H1C H -0.117(6) 1.176(3) 0.5782(13) 0.016(6) Uiso 1 1 d . . . . .
H1A H 0.048(6) 1.147(4) 0.5164(17) 0.030(8) Uiso 1 1 d . . . . .
H1B H 0.144(6) 1.225(4) 0.5633(17) 0.023(7) Uiso 1 1 d . . . . .
C27 C 0.8152(7) -0.0421(4) 0.20140(16) 0.0307(7) Uani 1 1 d . . . . .
C28 C 0.733(2) -0.1122(13) 0.0943(5) 0.101(3) Uani 1 1 d . . . . .
C29 C 0.7989(18) -0.1485(10) 0.1613(4) 0.086(2) Uani 1 1 d . . . . .
C30 C 0.5995(15) -0.0800(8) 0.1803(4) 0.0742(17) Uani 1 1 d . . . . .
C31 C 0.5413(17) -0.0317(10) 0.1146(4) 0.084(2) Uani 1 1 d . . . . .
C32 C 0.6922(10) 0.0461(6) 0.0661(2) 0.0512(12) Uani 1 1 d . . . . .
C33 C 0.682(2) 0.1439(12) 0.1019(4) 0.096(3) Uani 1 1 d . . . . .
C34 C 0.9234(17) 0.0945(10) 0.0875(4) 0.084(2) Uani 1 1 d . . . . .
C35 C 0.9818(16) 0.0420(9) 0.1538(4) 0.0765(17) Uani 1 1 d . . . . .
C36 C 0.743(2) 0.1122(11) 0.1698(4) 0.093(2) Uani 1 1 d . . . . .
C37 C 0.8813(7) -0.0889(4) 0.27528(17) 0.0325(8) Uani 1 1 d . . . . .
H37A H 1.064313 -0.093928 0.275945 0.039 Uiso 1 1 calc R U . . .
H37B H 0.820130 -0.190893 0.294804 0.039 Uiso 1 1 calc R U . . .
C38 C 0.7700(5) 0.0200(3) 0.31998(14) 0.0192(6) Uani 1 1 d . . . . .
H38A H 0.589717 0.034620 0.314671 0.023 Uiso 1 1 calc R U . . .
H38B H 0.846748 0.118865 0.303705 0.023 Uiso 1 1 calc R U . . .
C59 C 0.8087(5) -0.0355(3) 0.39638(14) 0.0169(6) Uani 1 1 d . . . . .
H39 H 0.754442 -0.141668 0.411203 0.020 Uiso 1 1 calc R U . . .
C40 C 1.0818(5) -0.0290(3) 0.41067(14) 0.0169(5) Uani 1 1 d . . . . .
O41 O 1.1430(3) 0.0849(2) 0.43189(10) 0.0185(4) Uani 1 1 d . . . . .
O42 O 1.2304(4) -0.1334(2) 0.39837(13) 0.0246(5) Uani 1 1 d . . . . .
N4 N 0.6537(4) 0.0623(3) 0.43683(11) 0.0159(5) Uani 1 1 d . . . . .
H4A H 0.674910 0.030524 0.482275 0.024 Uiso 1 1 calc R U . . .
H4B H 0.700555 0.159287 0.422951 0.024 Uiso 1 1 calc R U . . .
H4D H 0.490842 0.056706 0.429969 0.024 Uiso 1 1 calc R U . . .
C44 C 0.3150(6) 0.4592(4) 0.20092(16) 0.0295(7) Uani 1 1 d . . . . .
C45 C 0.4814(16) 0.5418(9) 0.1516(4) 0.0769(17) Uani 1 1 d . . . . .
C46 C 0.4157(17) 0.5902(10) 0.0858(4) 0.085(2) Uani 1 1 d . . . . .
C47 C 0.2252(17) 0.6113(9) 0.1706(4) 0.082(2) Uani 1 1 d . . . . .
C48 C 0.1694(18) 0.6451(11) 0.1027(4) 0.086(2) Uani 1 1 d . . . . .
C49 C 0.1901(9) 0.5461(6) 0.06548(19) 0.0434(10) Uani 1 1 d . . . . .
C50 C 0.259(2) 0.3931(12) 0.0913(4) 0.100(3) Uani 1 1 d . . . . .
C51 C 0.3195(18) 0.3554(10) 0.1582(4) 0.085(2) Uani 1 1 d . . . . .
C52 C 0.0325(16) 0.4672(10) 0.1180(4) 0.082(2) Uani 1 1 d . . . . .
C53 C 0.0992(15) 0.4214(8) 0.1822(4) 0.0740(17) Uani 1 1 d . . . . .
C54 C 0.3831(7) 0.4125(4) 0.27470(17) 0.0330(8) Uani 1 1 d . . . . .
H54A H 0.566225 0.407986 0.274998 0.040 Uiso 1 1 calc R U . . .
H54B H 0.322979 0.310274 0.294281 0.040 Uiso 1 1 calc R U . . .
C55 C 0.2722(5) 0.5210(3) 0.31972(15) 0.0204(6) Uani 1 1 d . . . . .
H55A H 0.091817 0.535870 0.314491 0.024 Uiso 1 1 calc R U . . .
H55B H 0.349092 0.619858 0.303672 0.024 Uiso 1 1 calc R U . . .
C58 C 0.3112(5) 0.4644(3) 0.39602(14) 0.0170(6) Uani 1 1 d . . . . .
H56 H 0.256464 0.358336 0.410716 0.020 Uiso 1 1 calc R U . . .
C57 C 0.5843(5) 0.4707(3) 0.41007(14) 0.0166(5) Uani 1 1 d . . . . .
O58 O 0.6460(3) 0.5852(2) 0.43055(10) 0.0190(4) Uani 1 1 d . . . . .
O59 O 0.7314(4) 0.3659(3) 0.39810(13) 0.0258(5) Uani 1 1 d . . . . .
N3 N 0.1565(4) 0.5628(3) 0.43655(11) 0.0162(5) Uani 1 1 d . . . . .
H3A H 0.177355 0.530799 0.482006 0.024 Uiso 1 1 calc R U . . .
H3B H 0.204265 0.659610 0.422739 0.024 Uiso 1 1 calc R U . . .
H3C H -0.006370 0.557759 0.429598 0.024 Uiso 1 1 calc R U . . .


_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 C6 1.385(5) . ?
C1 C2 1.390(6) . ?
C1 C7 1.520(5) . ?
C2 C3 1.385(5) . ?
C3 C4 1.367(6) . ?
C4 C5 1.372(7) . ?
C5 C6 1.372(5) . ?
C7 C8 1.521(4) . ?
C8 C9 1.531(4) . ?
C9 N2 1.489(4) . ?
C9 C10 1.534(4) . ?
C10 O12 1.255(4) . ?
C10 O11 1.263(3) . ?
C56 C19 1.384(5) . ?
C56 C15 1.393(5) . ?
C56 C20 1.525(4) . ?
C15 C16 1.389(5) . ?
C16 C17 1.401(7) . ?
C17 C18 1.369(7) . ?
C18 C19 1.380(5) . ?
C20 C21 1.530(4) . ?
C21 C22 1.533(4) . ?
C22 N1 1.486(3) . ?
C22 C23 1.533(4) . ?
C23 O25 1.255(4) . ?
C23 O24 1.261(3) . ?
C27 C30 1.362(8) . ?
C27 C35 1.384(8) . ?
C27 C29 1.385(10) . ?
C27 C36 1.461(10) . ?
C27 C37 1.520(4) . ?
C28 C31 1.313(14) . ?
C28 C29 1.386(12) . ?
C28 C32 1.444(13) . ?
C28 C30 1.868(12) . ?
C29 C30 1.279(12) . ?
C29 C31 1.901(13) . ?
C29 C35 2.012(12) . ?
C30 C31 1.356(11) . ?
C30 C36 1.911(12) . ?
C31 C32 1.317(10) . ?
C31 C33 1.766(13) . ?
C32 C33 1.243(11) . ?
C32 C34 1.477(10) . ?
C33 C34 1.378(15) . ?
C33 C36 1.393(11) . ?
C34 C35 1.372(11) . ?
C34 C36 1.861(13) . ?
C35 C36 1.447(13) . ?
C37 C38 1.524(4) . ?
C38 C59 1.536(4) . ?
C59 N4 1.490(3) . ?
C59 C40 1.538(4) . ?
C40 O42 1.255(4) . ?
C40 O41 1.265(4) . ?
C44 C53 1.342(8) . ?
C44 C51 1.392(9) . ?
C44 C45 1.396(8) . ?
C44 C47 1.465(9) . ?
C44 C54 1.521(5) . ?
C45 C46 1.370(11) . ?
C45 C47 1.537(12) . ?
C45 C51 1.924(12) . ?
C46 C49 1.425(10) . ?
C46 C48 1.430(14) . ?
C46 C47 1.933(12) . ?
C46 C50 2.001(14) . ?
C47 C48 1.386(11) . ?
C47 C53 1.852(11) . ?
C48 C49 1.271(11) . ?
C48 C52 1.771(12) . ?
C49 C52 1.389(10) . ?
C49 C50 1.420(12) . ?
C50 C51 1.376(12) . ?
C50 C52 1.470(14) . ?
C50 C53 1.991(12) . ?
C51 C53 1.392(12) . ?
C51 C52 1.953(13) . ?
C52 C53 1.341(11) . ?
C54 C55 1.525(4) . ?
C55 C58 1.535(4) . ?
C58 N3 1.494(3) . ?
C58 C57 1.537(3) . ?
C57 O59 1.251(4) . ?
C57 O58 1.263(4) . ?

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
C6 C1 C2 117.1(4) . . ?
C6 C1 C7 119.6(3) . . ?
C2 C1 C7 123.3(3) . . ?
C3 C2 C1 121.3(3) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 C5 118.9(4) . . ?
C4 C5 C6 121.1(3) . . ?
C5 C6 C1 121.2(3) . . ?
C1 C7 C8 113.4(3) . . ?
C7 C8 C9 113.0(2) . . ?
N2 C9 C8 108.7(2) . . ?
N2 C9 C10 108.6(2) . . ?
C8 C9 C10 112.3(2) . . ?
O12 C10 O11 124.8(3) . . ?
O12 C10 C9 118.1(2) . . ?
O11 C10 C9 117.1(2) . . ?
C19 C56 C15 118.6(3) . . ?
C19 C56 C20 121.0(3) . . ?
C15 C56 C20 120.4(3) . . ?
C16 C15 C56 120.4(3) . . ?
C15 C16 C17 120.0(3) . . ?
C18 C17 C16 119.3(4) . . ?
C17 C18 C19 120.6(4) . . ?
C18 C19 C56 121.2(3) . . ?
C56 C20 C21 110.5(3) . . ?
C20 C21 C22 113.3(2) . . ?
N1 C22 C23 108.8(2) . . ?
N1 C22 C21 109.2(2) . . ?
C23 C22 C21 112.1(2) . . ?
O25 C23 O24 124.7(3) . . ?
O25 C23 C22 118.3(2) . . ?
O24 C23 C22 117.0(2) . . ?
C30 C27 C35 118.9(5) . . ?
C30 C27 C29 55.5(5) . . ?
C35 C27 C29 93.2(5) . . ?
C30 C27 C36 85.1(5) . . ?
C35 C27 C36 61.1(5) . . ?
C29 C27 C36 115.4(5) . . ?
C30 C27 C37 122.7(4) . . ?
C35 C27 C37 118.5(4) . . ?
C29 C27 C37 120.8(5) . . ?
C36 C27 C37 123.6(4) . . ?
C31 C28 C29 89.5(7) . . ?
C31 C28 C32 56.8(7) . . ?
C29 C28 C32 116.4(7) . . ?
C31 C28 C30 46.5(5) . . ?
C29 C28 C30 43.2(5) . . ?
C32 C28 C30 89.5(6) . . ?
C30 C29 C27 61.4(5) . . ?
C30 C29 C28 88.9(8) . . ?
C27 C29 C28 123.1(8) . . ?
C30 C29 C31 45.4(5) . . ?
C27 C29 C31 90.9(6) . . ?
C28 C29 C31 43.7(6) . . ?
C30 C29 C35 89.0(6) . . ?
C27 C29 C35 43.4(4) . . ?
C28 C29 C35 94.2(6) . . ?
C31 C29 C35 88.7(5) . . ?
C29 C30 C31 92.3(7) . . ?
C29 C30 C27 63.2(6) . . ?
C31 C30 C27 121.3(7) . . ?
C29 C30 C28 47.9(6) . . ?
C31 C30 C28 44.7(6) . . ?
C27 C30 C28 96.7(6) . . ?
C29 C30 C36 95.9(7) . . ?
C31 C30 C36 85.4(6) . . ?
C27 C30 C36 49.6(4) . . ?
C28 C30 C36 94.4(6) . . ?
C28 C31 C32 66.6(7) . . ?
C28 C31 C30 88.8(8) . . ?
C32 C31 C30 123.3(7) . . ?
C28 C31 C33 98.9(8) . . ?
C32 C31 C33 44.7(5) . . ?
C30 C31 C33 95.9(6) . . ?
C28 C31 C29 46.8(6) . . ?
C32 C31 C29 95.0(6) . . ?
C30 C31 C29 42.2(5) . . ?
C33 C31 C29 96.7(6) . . ?
C33 C32 C31 87.1(6) . . ?
C33 C32 C28 122.4(6) . . ?
C31 C32 C28 56.6(6) . . ?
C33 C32 C34 60.2(7) . . ?
C31 C32 C34 116.9(5) . . ?
C28 C32 C34 95.6(6) . . ?
C32 C33 C34 68.3(8) . . ?
C32 C33 C36 122.5(9) . . ?
C34 C33 C36 84.4(8) . . ?
C32 C33 C31 48.2(5) . . ?
C34 C33 C31 97.8(8) . . ?
C36 C33 C31 90.2(7) . . ?
C35 C34 C33 98.1(7) . . ?
C35 C34 C32 118.7(6) . . ?
C33 C34 C32 51.5(5) . . ?
C35 C34 C36 50.4(5) . . ?
C33 C34 C36 48.2(5) . . ?
C32 C34 C36 86.9(5) . . ?
C34 C35 C27 120.5(7) . . ?
C34 C35 C36 82.6(7) . . ?
C27 C35 C36 62.1(5) . . ?
C34 C35 C29 92.2(6) . . ?
C27 C35 C29 43.4(4) . . ?
C36 C35 C29 86.5(6) . . ?
C33 C36 C35 93.9(8) . . ?
C33 C36 C27 119.4(8) . . ?
C35 C36 C27 56.8(5) . . ?
C33 C36 C34 47.5(6) . . ?
C35 C36 C34 46.9(5) . . ?
C27 C36 C34 91.3(6) . . ?
C33 C36 C30 88.4(6) . . ?
C35 C36 C30 88.4(6) . . ?
C27 C36 C30 45.2(4) . . ?
C34 C36 C30 93.1(5) . . ?
C27 C37 C38 112.3(3) . . ?
C37 C38 C59 112.9(2) . . ?
N4 C59 C38 108.6(2) . . ?
N4 C59 C40 108.7(2) . . ?
C38 C59 C40 112.0(2) . . ?
O42 C40 O41 124.3(2) . . ?
O42 C40 C59 118.3(2) . . ?
O41 C40 C59 117.3(2) . . ?
C53 C44 C51 61.2(5) . . ?
C53 C44 C45 119.3(5) . . ?
C51 C44 C45 87.3(5) . . ?
C53 C44 C47 82.4(5) . . ?
C51 C44 C47 114.7(5) . . ?
C45 C44 C47 64.9(5) . . ?
C53 C44 C54 121.4(4) . . ?
C51 C44 C54 121.4(4) . . ?
C45 C44 C54 119.3(4) . . ?
C47 C44 C54 123.7(4) . . ?
C46 C45 C44 119.4(7) . . ?
C46 C45 C47 83.2(7) . . ?
C44 C45 C47 59.7(5) . . ?
C46 C45 C51 90.4(6) . . ?
C44 C45 C51 46.3(4) . . ?
C47 C45 C51 87.4(6) . . ?
C45 C46 C49 121.1(6) . . ?
C45 C46 C48 97.7(7) . . ?
C49 C46 C48 52.9(5) . . ?
C45 C46 C47 52.1(5) . . ?
C49 C46 C47 86.0(5) . . ?
C48 C46 C47 45.7(5) . . ?
C45 C46 C50 89.6(6) . . ?
C49 C46 C50 45.2(4) . . ?
C48 C46 C50 85.3(6) . . ?
C47 C46 C50 89.3(5) . . ?
C48 C47 C44 120.1(7) . . ?
C48 C47 C45 92.2(7) . . ?
C44 C47 C45 55.4(4) . . ?
C48 C47 C53 91.0(6) . . ?
C44 C47 C53 45.9(4) . . ?
C45 C47 C53 87.9(6) . . ?
C48 C47 C46 47.6(6) . . ?
C44 C47 C46 88.2(5) . . ?
C45 C47 C46 44.7(5) . . ?
C53 C47 C46 92.2(5) . . ?
C49 C48 C47 121.6(8) . . ?
C49 C48 C46 63.4(6) . . ?
C47 C48 C46 86.7(7) . . ?
C49 C48 C52 51.2(5) . . ?
C47 C48 C52 87.2(6) . . ?
C46 C48 C52 95.5(7) . . ?
C48 C49 C52 83.4(6) . . ?
C48 C49 C50 122.7(6) . . ?
C52 C49 C50 63.1(6) . . ?
C48 C49 C46 63.8(6) . . ?
C52 C49 C46 115.6(5) . . ?
C50 C49 C46 89.4(6) . . ?
C51 C50 C49 117.5(7) . . ?
C51 C50 C52 86.6(7) . . ?
C49 C50 C52 57.4(6) . . ?
C51 C50 C53 44.3(5) . . ?
C49 C50 C53 87.3(6) . . ?
C52 C50 C53 42.3(5) . . ?
C51 C50 C46 87.1(6) . . ?
C49 C50 C46 45.4(4) . . ?
C52 C50 C46 85.1(6) . . ?
C53 C50 C46 86.2(5) . . ?
C50 C51 C44 123.1(8) . . ?
C50 C51 C53 92.0(8) . . ?
C44 C51 C53 57.7(5) . . ?
C50 C51 C45 92.7(6) . . ?
C44 C51 C45 46.4(4) . . ?
C53 C51 C45 89.4(6) . . ?
C50 C51 C52 48.7(6) . . ?
C44 C51 C52 87.4(5) . . ?
C53 C51 C52 43.4(5) . . ?
C45 C51 C52 89.8(5) . . ?
C53 C52 C49 122.2(7) . . ?
C53 C52 C50 90.1(8) . . ?
C49 C52 C50 59.5(6) . . ?
C53 C52 C48 96.1(6) . . ?
C49 C52 C48 45.5(4) . . ?
C50 C52 C48 93.1(7) . . ?
C53 C52 C51 45.4(5) . . ?
C49 C52 C51 89.7(5) . . ?
C50 C52 C51 44.7(5) . . ?
C48 C52 C51 94.9(5) . . ?
C52 C53 C44 121.9(7) . . ?
C52 C53 C51 91.2(7) . . ?
C44 C53 C51 61.2(5) . . ?
C52 C53 C47 85.3(6) . . ?
C44 C53 C47 51.7(4) . . ?
C51 C53 C47 94.8(6) . . ?
C52 C53 C50 47.6(6) . . ?
C44 C53 C50 91.7(5) . . ?
C51 C53 C50 43.7(5) . . ?
C47 C53 C50 91.9(5) . . ?
C44 C54 C55 112.4(3) . . ?
C54 C55 C58 112.8(2) . . ?
N3 C58 C55 108.3(2) . . ?
N3 C58 C57 108.7(2) . . ?
C55 C58 C57 111.8(2) . . ?
O59 C57 O58 124.6(2) . . ?
O59 C57 C58 118.2(2) . . ?
O58 C57 C58 117.1(2) . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.103

