# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_closo-Cz
_audit_block_doi                 10.5517/ccdc.csd.cc27wjpc
_database_code_depnum_ccdc_archive 'CCDC 2082043'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H25 B10 N'
_chemical_formula_weight         399.52

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   12.573(3)
_cell_length_b                   14.319(3)
_cell_length_c                   13.473(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.15(3)
_cell_angle_gamma                90
_cell_volume                     2230.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22194
_cell_measurement_theta_min      3.060
_cell_measurement_theta_max      27.546

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22194
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.060
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5144
_reflns_number_gt                2593
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0220P)²+5.2920P] 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         5144
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1892
_refine_ls_R_factor_gt           0.1115
_refine_ls_wR_factor_ref         0.2326
_refine_ls_wR_factor_gt          0.2019
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.008

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 0.5952(4) 0.4157(3) 0.3683(4) 0.0643(12) Uani 1 1 d . . . . .
H1 H 0.5557 0.4285 0.2953 0.077 Uiso 1 1 calc R U . . .
C2 C 0.6316(4) 0.3263(3) 0.4039(3) 0.0599(11) Uani 1 1 d . . . . .
H2 H 0.6172 0.2788 0.3533 0.072 Uiso 1 1 calc R U . . .
C3 C 0.6897(3) 0.3047(3) 0.5140(3) 0.0496(9) Uani 1 1 d . . . . .
C4 C 0.7090(3) 0.3756(3) 0.5893(3) 0.0519(10) Uani 1 1 d . . . . .
H4 H 0.7451 0.3623 0.6626 0.062 Uiso 1 1 calc R U . . .
C5 C 0.7338(4) 0.5803(3) 0.7183(4) 0.0707(13) Uani 1 1 d . . . . .
H5 H 0.7656 0.5350 0.7713 0.085 Uiso 1 1 calc R U . . .
C6 C 0.7356(5) 0.6750(3) 0.7490(5) 0.0877(16) Uani 1 1 d . . . . .
H6 H 0.7671 0.6933 0.8211 0.105 Uiso 1 1 calc R U . . .
C7 C 0.6877(5) 0.7397(4) 0.6657(5) 0.0852(16) Uani 1 1 d . . . . .
H7 H 0.6892 0.8023 0.6843 0.102 Uiso 1 1 calc R U . . .
C8 C 0.6385(4) 0.7168(3) 0.5577(5) 0.0774(15) Uani 1 1 d . . . . .
H8 H 0.6077 0.7621 0.5046 0.093 Uiso 1 1 calc R U . . .
C9 C 0.6373(4) 0.6222(3) 0.5322(4) 0.0631(12) Uani 1 1 d . . . . .
C10 C 0.6856(4) 0.5540(3) 0.6113(4) 0.0572(11) Uani 1 1 d . . . . .
C11 C 0.6746(3) 0.4661(3) 0.5554(3) 0.0532(10) Uani 1 1 d . . . . .
C12 C 0.6192(4) 0.4854(3) 0.4448(4) 0.0567(11) Uani 1 1 d . . . . .
C13 C 0.7247(3) 0.2071(3) 0.5483(3) 0.0508(10) Uani 1 1 d . . . . .
C14 C 0.8632(3) 0.1681(3) 0.5673(3) 0.0539(10) Uani 1 1 d . . . . .
C15 C 0.9432(3) 0.2334(3) 0.5440(4) 0.0576(11) Uani 1 1 d . . . . .
C16 C 0.9776(4) 0.3172(3) 0.5991(4) 0.0813(15) Uani 1 1 d . . . . .
H16 H 0.9516 0.3329 0.6528 0.098 Uiso 1 1 calc R U . . .
C17 C 1.0498(5) 0.3778(4) 0.5754(5) 0.0984(19) Uani 1 1 d . . . . .
H17 H 1.0705 0.4346 0.6114 0.118 Uiso 1 1 calc R U . . .
C18 C 1.0911(5) 0.3535(4) 0.4982(5) 0.0937(18) Uani 1 1 d . . . . .
H18 H 1.1407 0.3936 0.4826 0.112 Uiso 1 1 calc R U . . .
C19 C 1.0594(4) 0.2707(4) 0.4446(5) 0.0866(16) Uani 1 1 d . . . . .
H19 H 1.0878 0.2543 0.3929 0.104 Uiso 1 1 calc R U . . .
C20 C 0.9852(4) 0.2112(4) 0.4668(4) 0.0703(13) Uani 1 1 d . . . . .
H20 H 0.9633 0.1553 0.4291 0.084 Uiso 1 1 calc R U . . .
C21 C 0.5397(5) 0.6262(4) 0.3275(4) 0.0944(18) Uani 1 1 d . . . . .
H21A H 0.5947 0.6647 0.3134 0.142 Uiso 1 1 calc R U . . .
H21B H 0.4774 0.6642 0.3289 0.142 Uiso 1 1 calc R U . . .
H21C H 0.5097 0.5800 0.2718 0.142 Uiso 1 1 calc R U . . .
N1 N 0.5962(3) 0.5802(3) 0.4312(3) 0.0656(10) Uani 1 1 d . . . . .
B1 B 0.6288(5) 0.1176(3) 0.5025(5) 0.0640(14) Uani 1 1 d . . . . .
H1A H 0.5377 0.1269 0.4476 0.077 Uiso 1 1 calc R U . . .
B2 B 0.7441(4) 0.1301(3) 0.4583(4) 0.0607(13) Uani 1 1 d . . . . .
H2A H 0.7289 0.1494 0.3748 0.073 Uiso 1 1 calc R U . . .
B3 B 0.7102(5) 0.0187(4) 0.4950(5) 0.0726(16) Uani 1 1 d . . . . .
H3 H 0.6714 -0.0365 0.4347 0.087 Uiso 1 1 calc R U . . .
B4 B 0.6732(5) 0.0333(4) 0.6081(5) 0.0736(16) Uani 1 1 d . . . . .
H4A H 0.6108 -0.0128 0.6225 0.088 Uiso 1 1 calc R U . . .
B5 B 0.6829(4) 0.1541(3) 0.6384(4) 0.0603(13) Uani 1 1 d . . . . .
H5A H 0.6265 0.1879 0.6729 0.072 Uiso 1 1 calc R U . . .
B6 B 0.8565(5) 0.0524(3) 0.5346(5) 0.0680(15) Uani 1 1 d . . . . .
H6A H 0.9133 0.0193 0.5002 0.082 Uiso 1 1 calc R U . . .
B7 B 0.8119(5) -0.0064(4) 0.6267(5) 0.0773(17) Uani 1 1 d . . . . .
H7A H 0.8394 -0.0783 0.6530 0.093 Uiso 1 1 calc R U . . .
B8 B 0.7949(5) 0.0786(4) 0.7151(5) 0.0704(15) Uani 1 1 d . . . . .
H8A H 0.8118 0.0629 0.7999 0.084 Uiso 1 1 calc R U . . .
B9 B 0.8277(4) 0.1882(3) 0.6762(4) 0.0561(12) Uani 1 1 d . . . . .
H9 H 0.8664 0.2452 0.7340 0.067 Uiso 1 1 calc R U . . .
B10 B 0.9092(5) 0.0886(3) 0.6698(5) 0.0663(14) Uani 1 1 d . . . . .
H10 H 1.0004 0.0793 0.7241 0.080 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 C12 1.380(6) . ?
C1 C2 1.380(6) . ?
C2 C3 1.406(5) . ?
C3 C4 1.387(5) . ?
C3 C13 1.484(5) . ?
C4 C11 1.386(5) . ?
C5 C10 1.379(6) . ?
C5 C6 1.415(6) . ?
C6 C7 1.395(7) . ?
C7 C8 1.377(7) . ?
C8 C9 1.397(6) . ?
C9 N1 1.387(6) . ?
C9 C10 1.396(6) . ?
C10 C11 1.445(5) . ?
C11 C12 1.402(6) . ?
C12 N1 1.384(5) . ?
C13 B5 1.682(6) . ?
C13 B1 1.700(6) . ?
C13 B9 1.723(6) . ?
C13 B2 1.725(6) . ?
C13 C14 1.749(5) . ?
C14 C15 1.494(5) . ?
C14 B10 1.705(6) . ?
C14 B6 1.708(6) . ?
C14 B9 1.718(6) . ?
C14 B2 1.722(6) . ?
C15 C20 1.377(6) . ?
C15 C16 1.387(6) . ?
C16 C17 1.381(6) . ?
C17 C18 1.377(8) . ?
C18 C19 1.364(7) . ?
C19 C20 1.380(6) . ?
C21 N1 1.453(6) . ?
B1 B5 1.764(8) . ?
B1 B3 1.774(7) . ?
B1 B4 1.780(8) . ?
B1 B2 1.780(7) . ?
B2 B3 1.772(7) . ?
B2 B6 1.775(7) . ?
B3 B7 1.768(9) . ?
B3 B6 1.769(8) . ?
B3 B4 1.771(8) . ?
B4 B7 1.755(8) . ?
B4 B8 1.763(8) . ?
B4 B5 1.770(7) . ?
B5 B8 1.753(7) . ?
B5 B9 1.756(7) . ?
B6 B10 1.753(8) . ?
B6 B7 1.762(8) . ?
B7 B10 1.768(8) . ?
B7 B8 1.774(8) . ?
B8 B9 1.754(7) . ?
B8 B10 1.774(8) . ?
B9 B10 1.779(7) . ?

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
C12 C1 C2 117.8(4) . . ?
C1 C2 C3 122.3(4) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 C13 121.1(4) . . ?
C2 C3 C13 120.2(4) . . ?
C11 C4 C3 120.1(4) . . ?
C10 C5 C6 121.2(5) . . ?
C7 C6 C5 116.6(6) . . ?
C8 C7 C6 124.4(5) . . ?
C7 C8 C9 116.6(5) . . ?
N1 C9 C10 109.1(4) . . ?
N1 C9 C8 128.8(5) . . ?
C10 C9 C8 122.1(5) . . ?
C5 C10 C9 119.2(4) . . ?
C5 C10 C11 134.1(4) . . ?
C9 C10 C11 106.7(4) . . ?
C4 C11 C12 119.7(4) . . ?
C4 C11 C10 133.6(4) . . ?
C12 C11 C10 106.7(4) . . ?
C1 C12 N1 129.6(4) . . ?
C1 C12 C11 121.5(4) . . ?
N1 C12 C11 108.9(4) . . ?
C3 C13 B5 120.8(3) . . ?
C3 C13 B1 121.1(4) . . ?
B5 C13 B1 62.9(3) . . ?
C3 C13 B9 118.2(3) . . ?
B5 C13 B9 62.1(3) . . ?
B1 C13 B9 113.1(3) . . ?
C3 C13 B2 119.3(3) . . ?
B5 C13 B2 113.0(3) . . ?
B1 C13 B2 62.6(3) . . ?
B9 C13 B2 110.2(3) . . ?
C3 C13 C14 120.2(3) . . ?
B5 C13 C14 109.0(3) . . ?
B1 C13 C14 109.6(3) . . ?
B9 C13 C14 59.3(2) . . ?
B2 C13 C14 59.4(2) . . ?
C15 C14 B10 123.1(4) . . ?
C15 C14 B6 121.5(3) . . ?
B10 C14 B6 61.8(3) . . ?
C15 C14 B9 119.8(3) . . ?
B10 C14 B9 62.6(3) . . ?
B6 C14 B9 112.3(3) . . ?
C15 C14 B2 116.7(4) . . ?
B10 C14 B2 112.6(3) . . ?
B6 C14 B2 62.3(3) . . ?
B9 C14 B2 110.6(3) . . ?
C15 C14 C13 118.9(3) . . ?
B10 C14 C13 109.5(3) . . ?
B6 C14 C13 109.1(3) . . ?
B9 C14 C13 59.6(2) . . ?
B2 C14 C13 59.6(2) . . ?
C20 C15 C16 118.2(4) . . ?
C20 C15 C14 120.2(4) . . ?
C16 C15 C14 121.6(4) . . ?
C17 C16 C15 121.0(5) . . ?
C18 C17 C16 119.6(5) . . ?
C19 C18 C17 120.0(5) . . ?
C18 C19 C20 120.3(5) . . ?
C15 C20 C19 120.9(5) . . ?
C12 N1 C9 108.5(4) . . ?
C12 N1 C21 124.7(4) . . ?
C9 N1 C21 126.8(4) . . ?
C13 B1 B5 58.1(3) . . ?
C13 B1 B3 106.2(4) . . ?
B5 B1 B3 107.4(4) . . ?
C13 B1 B4 105.4(4) . . ?
B5 B1 B4 59.9(3) . . ?
B3 B1 B4 59.8(3) . . ?
C13 B1 B2 59.4(3) . . ?
B5 B1 B2 106.6(4) . . ?
B3 B1 B2 59.8(3) . . ?
B4 B1 B2 107.1(4) . . ?
C14 B2 C13 61.0(2) . . ?
C14 B2 B3 105.7(4) . . ?
C13 B2 B3 105.2(4) . . ?
C14 B2 B6 58.5(3) . . ?
C13 B2 B6 107.1(4) . . ?
B3 B2 B6 59.8(3) . . ?
C14 B2 B1 107.2(4) . . ?
C13 B2 B1 58.0(3) . . ?
B3 B2 B1 59.9(3) . . ?
B6 B2 B1 108.1(4) . . ?
B7 B3 B6 59.8(3) . . ?
B7 B3 B4 59.5(3) . . ?
B6 B3 B4 107.5(4) . . ?
B7 B3 B2 107.7(4) . . ?
B6 B3 B2 60.2(3) . . ?
B4 B3 B2 107.9(4) . . ?
B7 B3 B1 108.1(4) . . ?
B6 B3 B1 108.7(4) . . ?
B4 B3 B1 60.3(3) . . ?
B2 B3 B1 60.3(3) . . ?
B7 B4 B8 60.6(3) . . ?
B7 B4 B5 108.0(4) . . ?
B8 B4 B5 59.5(3) . . ?
B7 B4 B3 60.2(3) . . ?
B8 B4 B3 108.1(4) . . ?
B5 B4 B3 107.3(4) . . ?
B7 B4 B1 108.4(4) . . ?
B8 B4 B1 107.7(4) . . ?
B5 B4 B1 59.6(3) . . ?
B3 B4 B1 59.9(3) . . ?
C13 B5 B8 107.3(3) . . ?
C13 B5 B9 60.1(3) . . ?
B8 B5 B9 60.0(3) . . ?
C13 B5 B1 59.1(3) . . ?
B8 B5 B1 108.8(4) . . ?
B9 B5 B1 108.4(3) . . ?
C13 B5 B4 106.6(4) . . ?
B8 B5 B4 60.0(3) . . ?
B9 B5 B4 107.9(4) . . ?
B1 B5 B4 60.5(3) . . ?
C14 B6 B10 59.0(3) . . ?
C14 B6 B7 106.2(4) . . ?
B10 B6 B7 60.4(3) . . ?
C14 B6 B3 106.4(4) . . ?
B10 B6 B3 108.5(4) . . ?
B7 B6 B3 60.1(3) . . ?
C14 B6 B2 59.2(3) . . ?
B10 B6 B2 107.8(3) . . ?
B7 B6 B2 107.9(4) . . ?
B3 B6 B2 60.0(3) . . ?
B4 B7 B6 108.5(4) . . ?
B4 B7 B10 108.5(4) . . ?
B6 B7 B10 59.6(3) . . ?
B4 B7 B3 60.3(3) . . ?
B6 B7 B3 60.1(3) . . ?
B10 B7 B3 107.9(4) . . ?
B4 B7 B8 59.9(3) . . ?
B6 B7 B8 107.5(4) . . ?
B10 B7 B8 60.1(3) . . ?
B3 B7 B8 107.7(4) . . ?
B9 B8 B5 60.1(3) . . ?
B9 B8 B4 108.4(4) . . ?
B5 B8 B4 60.4(3) . . ?
B9 B8 B10 60.6(3) . . ?
B5 B8 B10 108.6(4) . . ?
B4 B8 B10 107.9(4) . . ?
B9 B8 B7 108.0(4) . . ?
B5 B8 B7 107.9(4) . . ?
B4 B8 B7 59.5(3) . . ?
B10 B8 B7 59.8(3) . . ?
C14 B9 C13 61.1(2) . . ?
C14 B9 B8 106.0(3) . . ?
C13 B9 B8 105.5(4) . . ?
C14 B9 B5 107.1(4) . . ?
C13 B9 B5 57.8(3) . . ?
B8 B9 B5 59.9(3) . . ?
C14 B9 B10 58.3(3) . . ?
C13 B9 B10 107.3(4) . . ?
B8 B9 B10 60.3(3) . . ?
B5 B9 B10 108.3(4) . . ?
C14 B10 B6 59.2(3) . . ?
C14 B10 B7 106.1(4) . . ?
B6 B10 B7 60.1(3) . . ?
C14 B10 B8 105.6(4) . . ?
B6 B10 B8 107.9(4) . . ?
B7 B10 B8 60.1(3) . . ?
C14 B10 B9 59.0(3) . . ?
B6 B10 B9 107.4(4) . . ?
B7 B10 B9 107.2(4) . . ?
B8 B10 B9 59.2(3) . . ?

_refine_diff_density_max         1.771
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4

