# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
# 
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data_171115HSD_JCL_0m_c
_database_code_depnum_ccdc_archive 'CCDC 2142654'
loop_
_audit_author_name
_audit_author_address
'Hanmei Fu'
;East China Normal University
China
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        '(1-Ethylimidazolium)2 MnCl4'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C5 H8 N2), Cl4 Mn'
_chemical_formula_sum            'C10 H16 Cl4 Mn N4'
_chemical_formula_weight         389.01

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.3355(6)
_cell_length_b                   7.8283(3)
_cell_length_c                   16.6774(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.888(2)
_cell_angle_gamma                90
_cell_volume                     1738.81(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    289(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      66.65

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.769
_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      289(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16899
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.318
_diffrn_reflns_theta_max         66.715
_diffrn_reflns_theta_full        66.715
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             5996
_reflns_number_gt                5110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     0.943
_reflns_Friedel_fraction_full    0.943

_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)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_abs_structure_details 
;
 Flack x determined using 2053 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.45(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5996
_refine_ls_number_parameters     347
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1735
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_restrained_S_all      1.272
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.022

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
Mn1 Mn 0.24327(11) 0.41608(12) 0.82136(9) 0.0216(4) Uani 1 1 d . . . . .
Cl1 Cl 0.1020(3) 0.2449(4) 0.8411(2) 0.0598(10) Uani 1 1 d . . . . .
N1 N 0.5945(7) 1.0140(11) 0.8291(6) 0.041(2) Uani 1 1 d . . . . .
C1 C 0.5092(8) 1.0737(15) 0.8570(7) 0.041(3) Uani 1 1 d . . . . .
H1 H 0.490924 1.187922 0.861067 0.049 Uiso 1 1 calc R U . . .
Mn2 Mn 0.75708(11) 1.29492(12) 0.67891(9) 0.0227(4) Uani 1 1 d . . . . .
Cl2 Cl 0.1922(2) 0.6882(3) 0.77210(18) 0.0395(7) Uani 1 1 d . . . . .
N2 N 0.4551(6) 0.9397(11) 0.8778(6) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.5946(8) 0.8345(12) 0.8297(6) 0.036(2) Uani 1 1 d . . . . .
H2 H 0.643348 0.760673 0.811819 0.043 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3456(2) 0.4375(4) 0.93990(18) 0.0430(7) Uani 1 1 d . . . . .
N3 N 0.4060(8) 0.855(2) 0.6693(7) 0.087(5) Uani 1 1 d . . . . .
C3 C 0.5067(8) 0.7946(13) 0.8626(7) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.484984 0.684318 0.873120 0.046 Uiso 1 1 calc R U . . .
Cl4 Cl 0.3420(2) 0.3042(3) 0.71947(19) 0.0392(7) Uani 1 1 d . . . . .
N4 N 0.5425(6) 0.7688(11) 0.6237(5) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.3557(9) 0.9546(19) 0.9110(7) 0.053(3) Uani 1 1 d . . . . .
H4A H 0.325267 1.062112 0.894060 0.063 Uiso 1 1 calc R U . . .
H4B H 0.312977 0.862821 0.890173 0.063 Uiso 1 1 calc R U . . .
Cl5 Cl 0.6582(2) 1.4061(3) 0.78040(18) 0.0385(7) Uani 1 1 d . . . . .
N5 N 0.0746(6) -0.1632(10) 0.5788(5) 0.0243(18) Uani 1 1 d . . . . .
C5 C 0.3626(10) 0.947(2) 0.9978(8) 0.070(4) Uani 1 1 d . . . . .
H5A H 0.296362 0.940650 1.017650 0.106 Uiso 1 1 calc R U . . .
H5B H 0.396020 1.047029 1.018731 0.106 Uiso 1 1 calc R U . . .
H5C H 0.400045 0.847093 1.014657 0.106 Uiso 1 1 calc R U . . .
Cl6 Cl 0.6543(2) 1.2717(4) 0.56020(19) 0.0451(8) Uani 1 1 d . . . . .
N6 N 0.0476(7) 0.0246(12) 0.6653(5) 0.039(2) Uani 1 1 d . . . . .
C6 C 0.4841(9) 0.6405(12) 0.6428(7) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.500349 0.526070 0.636055 0.050 Uiso 1 1 calc R U . . .
Cl7 Cl 0.80752(19) 1.0219(3) 0.72797(17) 0.0388(7) Uani 1 1 d . . . . .
N7 N -0.0764(6) 0.8749(9) 0.9220(5) 0.0217(17) Uani 1 1 d . . . . .
C7 C 0.4058(8) 0.6906(16) 0.6704(7) 0.038(3) Uani 1 1 d . . . . .
H7 H 0.355073 0.621633 0.688910 0.046 Uiso 1 1 calc R U . . .
Cl8 Cl 0.8986(3) 1.4651(4) 0.6595(2) 0.0589(10) Uani 1 1 d . . . . .
N8 N -0.0471(7) 0.6785(13) 0.8333(6) 0.046(3) Uani 1 1 d . . . . .
C8 C 0.4919(8) 0.9179(13) 0.6405(7) 0.033(3) Uani 1 1 d . . . . .
H8 H 0.511524 1.030773 0.633843 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6417(9) 0.767(2) 0.5881(9) 0.070(5) Uani 1 1 d . . . . .
H9A H 0.680708 0.862533 0.609392 0.084 Uiso 1 1 calc R U . . .
H9B H 0.676568 0.662951 0.605050 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6387(11) 0.775(2) 0.5020(9) 0.082(6) Uani 1 1 d . . . . .
H10A H 0.699351 0.727396 0.482825 0.123 Uiso 1 1 calc R U . . .
H10B H 0.632574 0.891957 0.485172 0.123 Uiso 1 1 calc R U . . .
H10C H 0.582069 0.711165 0.480417 0.123 Uiso 1 1 calc R U . . .
C11 C 0.0120(7) -0.1134(15) 0.6323(6) 0.033(2) Uani 1 1 d . . . . .
H11 H -0.047439 -0.167732 0.644349 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1383(8) 0.0642(14) 0.6341(7) 0.038(3) Uani 1 1 d . . . . .
H12 H 0.179852 0.155388 0.648995 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1548(7) -0.0522(13) 0.5791(6) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.209727 -0.058130 0.546929 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0647(8) -0.3224(14) 0.5280(7) 0.038(3) Uani 1 1 d . . . . .
H14A H -0.003151 -0.366431 0.529965 0.046 Uiso 1 1 calc R U . . .
H14B H 0.076305 -0.293860 0.472636 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1346(9) -0.4520(16) 0.5551(8) 0.055(4) Uani 1 1 d . . . . .
H15A H 0.120292 -0.556176 0.526437 0.083 Uiso 1 1 calc R U . . .
H15B H 0.128627 -0.470924 0.611568 0.083 Uiso 1 1 calc R U . . .
H15C H 0.201691 -0.415515 0.545556 0.083 Uiso 1 1 calc R U . . .
C16 C -0.0111(8) 0.8245(13) 0.8700(7) 0.034(2) Uani 1 1 d . . . . .
H16 H 0.049061 0.878663 0.859984 0.041 Uiso 1 1 calc R U . . .
C17 C -0.1371(9) 0.6432(13) 0.8647(7) 0.038(3) Uani 1 1 d . . . . .
H17 H -0.179614 0.553139 0.849852 0.046 Uiso 1 1 calc R U . . .
C18 C -0.1541(8) 0.7640(13) 0.9219(7) 0.035(3) Uani 1 1 d . . . . .
H18 H -0.208603 0.768709 0.954428 0.042 Uiso 1 1 calc R U . . .
C19 C -0.0647(8) 1.0248(13) 0.9726(6) 0.036(3) Uani 1 1 d . . . . .
H19A H 0.003549 1.066786 0.970350 0.043 Uiso 1 1 calc R U . . .
H19B H -0.075281 0.992779 1.027696 0.043 Uiso 1 1 calc R U . . .
C20 C -0.1379(9) 1.1691(14) 0.9477(8) 0.050(3) Uani 1 1 d . . . . .
H20A H -0.109038 1.238561 0.907373 0.074 Uiso 1 1 calc R U . . .
H20B H -0.150646 1.238182 0.993627 0.074 Uiso 1 1 calc R U . . .
H20C H -0.199883 1.120779 0.926429 0.074 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
Mn1 Cl1 2.348(3) . ?
Mn1 Cl3 2.351(3) . ?
Mn1 Cl2 2.371(3) . ?
Mn1 Cl4 2.369(3) . ?
N1 C1 1.336(14) . ?
N1 C2 1.405(12) . ?
C1 N2 1.329(13) . ?
C1 H1 0.9300 . ?
Mn2 Cl8 2.346(3) . ?
Mn2 Cl6 2.358(3) . ?
Mn2 Cl5 2.363(3) . ?
Mn2 Cl7 2.373(3) . ?
N2 C3 1.359(13) . ?
N2 C4 1.466(13) . ?
C2 C3 1.355(15) . ?
C2 H2 0.9300 . ?
N3 C7 1.29(2) . ?
N3 C8 1.356(16) . ?
C3 H3 0.9300 . ?
N4 C6 1.320(13) . ?
N4 C8 1.384(13) . ?
N4 C9 1.477(12) . ?
C4 C5 1.448(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N5 C11 1.312(11) . ?
N5 C13 1.378(12) . ?
N5 C14 1.509(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N6 C11 1.292(15) . ?
N6 C12 1.375(13) . ?
C6 C7 1.227(15) . ?
C6 H6 0.9300 . ?
N7 C16 1.320(12) . ?
N7 C18 1.351(12) . ?
N7 C19 1.449(13) . ?
C7 H7 0.9300 . ?
N8 C17 1.362(14) . ?
N8 C16 1.372(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.44(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C12 C13 1.320(15) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.436(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C17 C18 1.370(15) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.537(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
Cl1 Mn1 Cl3 111.03(13) . . ?
Cl1 Mn1 Cl2 110.04(14) . . ?
Cl3 Mn1 Cl2 111.82(12) . . ?
Cl1 Mn1 Cl4 111.59(11) . . ?
Cl3 Mn1 Cl4 108.04(13) . . ?
Cl2 Mn1 Cl4 104.12(11) . . ?
C1 N1 C2 110.3(10) . . ?
N1 C1 N2 107.4(10) . . ?
N1 C1 H1 126.3 . . ?
N2 C1 H1 126.3 . . ?
Cl8 Mn2 Cl6 111.45(13) . . ?
Cl8 Mn2 Cl5 111.80(11) . . ?
Cl6 Mn2 Cl5 107.94(13) . . ?
Cl8 Mn2 Cl7 110.06(13) . . ?
Cl6 Mn2 Cl7 111.27(11) . . ?
Cl5 Mn2 Cl7 104.08(11) . . ?
C1 N2 C3 108.9(8) . . ?
C1 N2 C4 123.3(10) . . ?
C3 N2 C4 127.8(10) . . ?
C3 C2 N1 103.5(9) . . ?
C3 C2 H2 128.3 . . ?
N1 C2 H2 128.3 . . ?
C7 N3 C8 111.6(11) . . ?
C2 C3 N2 109.9(9) . . ?
C2 C3 H3 125.1 . . ?
N2 C3 H3 125.1 . . ?
C6 N4 C8 107.0(8) . . ?
C6 N4 C9 129.8(11) . . ?
C8 N4 C9 123.2(10) . . ?
C5 C4 N2 111.1(10) . . ?
C5 C4 H4A 109.5 . . ?
N2 C4 H4A 109.5 . . ?
C5 C4 H4B 109.3 . . ?
N2 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C11 N5 C13 109.3(9) . . ?
C11 N5 C14 125.9(9) . . ?
C13 N5 C14 124.7(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 N6 C12 109.9(9) . . ?
C7 C6 N4 111.8(9) . . ?
C7 C6 H6 124.1 . . ?
N4 C6 H6 124.1 . . ?
C16 N7 C18 109.7(9) . . ?
C16 N7 C19 124.7(9) . . ?
C18 N7 C19 125.5(9) . . ?
C6 C7 N3 108.2(10) . . ?
C6 C7 H7 125.9 . . ?
N3 C7 H7 125.9 . . ?
C17 N8 C16 107.0(10) . . ?
N4 C8 N3 101.4(10) . . ?
N4 C8 H8 129.3 . . ?
N3 C8 H8 129.3 . . ?
C10 C9 N4 114.8(13) . . ?
C10 C9 H9A 108.6 . . ?
N4 C9 H9A 108.6 . . ?
C10 C9 H9B 108.5 . . ?
N4 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 N5 107.7(10) . . ?
N6 C11 H11 126.1 . . ?
N5 C11 H11 126.1 . . ?
C13 C12 N6 106.7(9) . . ?
C13 C12 H12 126.6 . . ?
N6 C12 H12 126.6 . . ?
C12 C13 N5 106.3(9) . . ?
C12 C13 H13 126.9 . . ?
N5 C13 H13 126.8 . . ?
C15 C14 N5 111.7(9) . . ?
C15 C14 H14A 109.3 . . ?
N5 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
N5 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 N8 108.3(10) . . ?
N7 C16 H16 125.8 . . ?
N8 C16 H16 125.8 . . ?
N8 C17 C18 107.9(10) . . ?
N8 C17 H17 126.1 . . ?
C18 C17 H17 126.1 . . ?
N7 C18 C17 106.9(9) . . ?
N7 C18 H18 126.5 . . ?
C17 C18 H18 126.5 . . ?
N7 C19 C20 112.9(8) . . ?
N7 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N7 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         0.564
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.215



