#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:40:28 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303529 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/49/7134934.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134934
loop_
_publ_author_name
'Groth, Lucie J.'
'Bockfeld, Dirk'
'Tamm, Matthias'
_publ_section_title
;
 Heavy alkali metal complexes of N-heterocyclic carbenes.
;
_journal_issue                   81
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15806
_journal_page_last               15809
_journal_paper_doi               10.1039/d5cc04534g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C53 H51 B F15 N2 Na O2 [+ 0.5 (C6 H5 Cl)]'
_chemical_formula_sum            'C56 H53.5 B Cl0.5 F15 N2 Na O2'
_chemical_formula_weight         1123.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-06 deposited with the CCDC.	2025-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.631(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4137(2)
_cell_length_b                   21.3940(4)
_cell_length_c                   23.4007(6)
_cell_measurement_reflns_used    16741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1340
_cell_measurement_theta_min      2.8010
_cell_volume                     5188.30(19)
_computing_cell_refinement       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_publication_material
'OLEX2 v1.3 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_computing_structure_refinement
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXT 2018/2 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68923
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.842
_diffrn_reflns_theta_min         2.805
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       needle
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10667
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0651P)²+4.0296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7783
_reflns_number_total             10667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc04534g2.cif
_cod_data_source_block           lgr17db
_cod_depositor_comments
'Adding full bibliography for 7134934--7134942.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C56 H53.50 B Cl0.50 F15 N2 Na O2'
_cod_database_code               7134934
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.947
_oxdiff_exptl_absorpt_empirical_full_min 0.731
_oxdiff_exptl_absorpt_empirical_full_max 2.248
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_smtbx_masks_special_details
;
A solvent mask was calculated and 114 electrons were 
found in a volume of 324Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C6H5Cl] per formula unit 
which account for 116 electrons 
per unit cell.
;
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'
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
Na1 Na 0.56512(11) 0.73839(5) 0.89147(5) 0.0412(3) Uani 1 1 d . . . . .
F1 F 0.59326(12) 0.46195(6) 0.85168(6) 0.0266(3) Uani 1 1 d . . . . .
F2 F 0.65070(14) 0.38574(7) 0.93964(6) 0.0322(3) Uani 1 1 d . . . . .
F3 F 0.89212(15) 0.33722(7) 0.96061(6) 0.0352(3) Uani 1 1 d . . . . .
F4 F 1.07950(14) 0.37391(7) 0.89444(6) 0.0370(3) Uani 1 1 d . . . . .
F5 F 1.02686(12) 0.45005(7) 0.80674(6) 0.0316(3) Uani 1 1 d . . . . .
F6 F 0.78197(13) 0.37349(6) 0.73760(6) 0.0318(3) Uani 1 1 d . . . . .
F7 F 0.60378(15) 0.29517(7) 0.68976(7) 0.0377(4) Uani 1 1 d . . . . .
F8 F 0.36260(14) 0.33555(7) 0.65622(7) 0.0385(4) Uani 1 1 d . . . . .
F9 F 0.29596(14) 0.45601(8) 0.67928(8) 0.0449(4) Uani 1 1 d . . . . .
F10 F 0.46943(13) 0.53536(6) 0.72640(7) 0.0348(3) Uani 1 1 d . . . . .
F11 F 0.76869(18) 0.45587(10) 0.64121(7) 0.0599(6) Uani 1 1 d . . . . .
F12 F 0.9497(2) 0.48136(13) 0.57501(8) 0.0831(8) Uani 1 1 d . . . . .
F13 F 1.15152(16) 0.55691(9) 0.61107(7) 0.0526(5) Uani 1 1 d . . . . .
F14 F 1.17217(13) 0.60109(7) 0.72077(7) 0.0391(4) Uani 1 1 d . . . . .
F15 F 0.99385(12) 0.57493(7) 0.79005(6) 0.0314(3) Uani 1 1 d . . . . .
O1 O 0.7044(2) 0.76660(12) 0.97157(9) 0.0559(6) Uani 1 1 d . . . . .
O2 O 0.4008(2) 0.78035(11) 0.94219(11) 0.0574(6) Uani 1 1 d . . . . .
N1 N 0.65746(17) 0.60871(8) 0.82303(8) 0.0197(4) Uani 1 1 d . . . . .
N2 N 0.66196(17) 0.67690(8) 0.75683(8) 0.0207(4) Uani 1 1 d . . . . .
C1 C 0.6306(2) 0.67012(10) 0.81116(10) 0.0225(4) Uani 1 1 d . . . . .
C2 C 0.70823(19) 0.57655(10) 0.77725(9) 0.0205(4) Uani 1 1 d . . . . .
C3 C 0.7106(2) 0.62175(10) 0.73654(10) 0.0219(4) Uani 1 1 d . . . . .
H3 H 0.740829 0.616375 0.699854 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6354(2) 0.58915(10) 0.88026(9) 0.0222(4) Uani 1 1 d . . . . .
C5 C 0.7409(2) 0.58509(10) 0.92234(10) 0.0250(5) Uani 1 1 d . . . . .
C6 C 0.7148(3) 0.57385(12) 0.97872(11) 0.0329(5) Uani 1 1 d . . . . .
H6 H 0.784406 0.569579 1.007892 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5894(3) 0.56880(13) 0.99298(11) 0.0374(6) Uani 1 1 d . . . . .
H7 H 0.573326 0.562221 1.031794 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4876(3) 0.57334(13) 0.95074(11) 0.0347(6) Uani 1 1 d . . . . .
H8 H 0.401928 0.569683 0.961057 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5070(2) 0.58308(11) 0.89370(10) 0.0262(5) Uani 1 1 d . . . . .
C10 C 0.8777(2) 0.59664(11) 0.90746(10) 0.0276(5) Uani 1 1 d . . . . .
H10 H 0.880560 0.585963 0.865999 0.033 Uiso 1 1 calc R U . . .
C11 C 0.9767(3) 0.55599(12) 0.94211(12) 0.0350(6) Uani 1 1 d . . . . .
H11A H 1.059504 0.558693 0.925642 0.052 Uiso 1 1 calc R U . . .
H11B H 0.947018 0.512501 0.941025 0.052 Uiso 1 1 calc R U . . .
H11C H 0.987421 0.570588 0.981988 0.052 Uiso 1 1 calc R U . . .
C12 C 0.9125(2) 0.66536(12) 0.91495(12) 0.0325(5) Uani 1 1 d . . . . .
H12A H 0.915068 0.676619 0.955641 0.049 Uiso 1 1 calc R U . . .
H12B H 0.847538 0.690897 0.892591 0.049 Uiso 1 1 calc R U . . .
H12C H 0.997307 0.672852 0.901451 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3916(2) 0.58602(11) 0.84845(11) 0.0287(5) Uani 1 1 d . . . . .
H13 H 0.424880 0.592932 0.810301 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3161(2) 0.52429(12) 0.84545(13) 0.0376(6) Uani 1 1 d . . . . .
H14A H 0.373186 0.490091 0.836232 0.056 Uiso 1 1 calc R U . . .
H14B H 0.243468 0.527220 0.815588 0.056 Uiso 1 1 calc R U . . .
H14C H 0.283420 0.516130 0.882609 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3002(3) 0.63999(13) 0.85897(13) 0.0390(6) Uani 1 1 d . . . . .
H15A H 0.347651 0.679582 0.859496 0.059 Uiso 1 1 calc R U . . .
H15B H 0.265214 0.633962 0.895952 0.059 Uiso 1 1 calc R U . . .
H15C H 0.229287 0.640979 0.828182 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6548(2) 0.73529(10) 0.72621(10) 0.0226(4) Uani 1 1 d . . . . .
C17 C 0.5419(2) 0.74951(11) 0.69106(10) 0.0262(5) Uani 1 1 d . . . . .
C18 C 0.5393(3) 0.80557(12) 0.66083(11) 0.0332(6) Uani 1 1 d . . . . .
H18 H 0.464776 0.816188 0.636026 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6431(3) 0.84608(12) 0.66620(12) 0.0363(6) Uani 1 1 d . . . . .
H19 H 0.639541 0.884004 0.644987 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7519(3) 0.83162(12) 0.70227(11) 0.0332(5) Uani 1 1 d . . . . .
H20 H 0.821741 0.860353 0.706468 0.040 Uiso 1 1 calc R U . . .
C21 C 0.7608(2) 0.77561(11) 0.73259(10) 0.0271(5) Uani 1 1 d . . . . .
C22 C 0.4276(2) 0.70455(12) 0.68399(11) 0.0299(5) Uani 1 1 d . . . . .
H22 H 0.425001 0.681412 0.720993 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4442(3) 0.65676(13) 0.63722(13) 0.0384(6) Uani 1 1 d . . . . .
H23A H 0.446153 0.678205 0.600313 0.058 Uiso 1 1 calc R U . . .
H23B H 0.371911 0.627249 0.634828 0.058 Uiso 1 1 calc R U . . .
H23C H 0.525309 0.634012 0.646380 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2983(3) 0.73797(14) 0.67108(13) 0.0415(6) Uani 1 1 d . . . . .
H24A H 0.288300 0.769371 0.700805 0.062 Uiso 1 1 calc R U . . .
H24B H 0.228009 0.707466 0.670590 0.062 Uiso 1 1 calc R U . . .
H24C H 0.295721 0.758508 0.633546 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8851(2) 0.75817(13) 0.76903(12) 0.0353(6) Uani 1 1 d . . . . .
H25 H 0.865972 0.722078 0.794008 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9870(3) 0.73707(15) 0.73001(15) 0.0485(7) Uani 1 1 d . . . . .
H26A H 0.952845 0.702250 0.705890 0.073 Uiso 1 1 calc R U . . .
H26B H 1.064853 0.723497 0.753664 0.073 Uiso 1 1 calc R U . . .
H26C H 1.008329 0.771992 0.705538 0.073 Uiso 1 1 calc R U . . .
C27 C 0.9383(3) 0.81118(17) 0.80771(14) 0.0508(8) Uani 1 1 d . . . . .
H27A H 0.962781 0.846181 0.784051 0.076 Uiso 1 1 calc R U . . .
H27B H 1.014187 0.796506 0.832079 0.076 Uiso 1 1 calc R U . . .
H27C H 0.872065 0.824999 0.831935 0.076 Uiso 1 1 calc R U . . .
C28 C 0.8068(2) 0.46366(10) 0.82481(10) 0.0221(4) Uani 1 1 d . . . . .
C29 C 0.7179(2) 0.44364(10) 0.86144(10) 0.0231(5) Uani 1 1 d . . . . .
C30 C 0.7435(2) 0.40299(11) 0.90671(10) 0.0256(5) Uani 1 1 d . . . . .
C31 C 0.8658(2) 0.37823(10) 0.91754(10) 0.0272(5) Uani 1 1 d . . . . .
C32 C 0.9589(2) 0.39645(11) 0.88341(10) 0.0269(5) Uani 1 1 d . . . . .
C33 C 0.9286(2) 0.43761(10) 0.83867(10) 0.0236(5) Uani 1 1 d . . . . .
C34 C 0.6370(2) 0.45902(10) 0.73591(10) 0.0223(4) Uani 1 1 d . . . . .
C35 C 0.6613(2) 0.39644(11) 0.72542(10) 0.0249(5) Uani 1 1 d . . . . .
C36 C 0.5719(2) 0.35489(11) 0.70046(10) 0.0274(5) Uani 1 1 d . . . . .
C37 C 0.4490(2) 0.37516(12) 0.68396(10) 0.0284(5) Uani 1 1 d . . . . .
C38 C 0.4171(2) 0.43577(12) 0.69417(11) 0.0298(5) Uani 1 1 d . . . . .
C39 C 0.5102(2) 0.47649(11) 0.71944(10) 0.0253(5) Uani 1 1 d . . . . .
C40 C 0.8687(2) 0.51325(10) 0.72115(10) 0.0240(5) Uani 1 1 d . . . . .
C41 C 0.8662(3) 0.49183(13) 0.66543(12) 0.0368(6) Uani 1 1 d . . . . .
C42 C 0.9591(3) 0.50527(16) 0.62842(12) 0.0469(7) Uani 1 1 d . . . . .
C43 C 1.0620(3) 0.54269(13) 0.64650(12) 0.0376(6) Uani 1 1 d . . . . .
C44 C 1.0708(2) 0.56491(11) 0.70145(11) 0.0291(5) Uani 1 1 d . . . . .
C45 C 0.9765(2) 0.55047(11) 0.73684(10) 0.0249(5) Uani 1 1 d . . . . .
C46 C 0.8101(4) 0.81035(18) 0.97609(15) 0.0590(9) Uani 1 1 d . . . . .
H46A H 0.778817 0.853133 0.966457 0.071 Uiso 1 1 calc R U . . .
H46B H 0.874923 0.798627 0.949767 0.071 Uiso 1 1 calc R U . . .
C47 C 0.8680(4) 0.8070(3) 1.03824(19) 0.0921(16) Uani 1 1 d . . . . .
H47A H 0.942684 0.778153 1.042272 0.111 Uiso 1 1 calc R U . . .
H47B H 0.896541 0.848803 1.052395 0.111 Uiso 1 1 calc R U . . .
C48 C 0.7634(5) 0.7835(2) 1.06985(17) 0.0757(12) Uani 1 1 d . . . . .
H48A H 0.709620 0.818281 1.082071 0.091 Uiso 1 1 calc R U . . .
H48B H 0.797946 0.759577 1.104179 0.091 Uiso 1 1 calc R U . . .
C49 C 0.6869(4) 0.7419(2) 1.02735(15) 0.0648(10) Uani 1 1 d . . . . .
H49A H 0.718759 0.698374 1.030881 0.078 Uiso 1 1 calc R U . . .
H49B H 0.594457 0.742444 1.033961 0.078 Uiso 1 1 calc R U . . .
C50 C 0.4028(4) 0.84393(17) 0.95742(19) 0.0704(11) Uani 1 1 d . . . . .
H50A H 0.420997 0.870927 0.924812 0.084 Uiso 0.664(8) 1 calc R U P A 1
H50B H 0.466878 0.852418 0.990611 0.084 Uiso 0.664(8) 1 calc R U P A 1
H50C H 0.412782 0.869120 0.922642 0.084 Uiso 0.336(8) 1 calc R U P A 2
H50D H 0.479421 0.851695 0.985003 0.084 Uiso 0.336(8) 1 calc R U P A 2
C51 C 0.2591(9) 0.8529(4) 0.9736(4) 0.076(2) Uani 0.664(8) 1 d . U P A 1
H51A H 0.257560 0.881826 1.006552 0.091 Uiso 0.664(8) 1 calc R U P A 1
H51B H 0.203819 0.870362 0.940589 0.091 Uiso 0.664(8) 1 calc R U P A 1
C51A C 0.2894(11) 0.8654(5) 0.9827(5) 0.040(3) Uani 0.336(8) 1 d . U P A 2
H51C H 0.272326 0.910259 0.974756 0.048 Uiso 0.336(8) 1 calc R U P A 2
H51D H 0.296471 0.858071 1.024623 0.048 Uiso 0.336(8) 1 calc R U P A 2
C52 C 0.2148(5) 0.7930(3) 0.9880(3) 0.0584(16) Uani 0.664(8) 1 d . U P A 1
H52A H 0.139063 0.780679 0.961514 0.070 Uiso 0.664(8) 1 calc R U P A 1
H52B H 0.189671 0.792821 1.027749 0.070 Uiso 0.664(8) 1 calc R U P A 1
C52A C 0.1866(18) 0.8238(9) 0.9509(8) 0.104(6) Uani 0.336(8) 1 d . U P A 2
H52C H 0.117236 0.813662 0.975497 0.125 Uiso 0.336(8) 1 calc R U P A 2
H52D H 0.148084 0.844009 0.915241 0.125 Uiso 0.336(8) 1 calc R U P A 2
C53 C 0.3247(6) 0.7489(3) 0.9828(3) 0.0631(18) Uani 0.664(8) 1 d . . P A 1
H53A H 0.375826 0.742768 1.020298 0.076 Uiso 0.664(8) 1 calc R U P A 1
H53B H 0.293350 0.707839 0.967769 0.076 Uiso 0.664(8) 1 calc R U P A 1
C53A C 0.2550(16) 0.7711(8) 0.9389(8) 0.095(5) Uani 0.336(8) 1 d . U P A 2
H53C H 0.224057 0.756418 0.899874 0.114 Uiso 0.336(8) 1 calc R U P A 2
H53D H 0.236301 0.737748 0.966286 0.114 Uiso 0.336(8) 1 calc R U P A 2
B1 B 0.7551(2) 0.50417(12) 0.76619(11) 0.0227(5) Uani 1 1 d . . . . .
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
Na Na 0.1353 0.1239 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -11 -9 0.0231
-7 1 0 0.0442
0 7 -13 0.0241
0 -1 2 0.0120
2 -1 1 0.0270
6 2 -7 0.0381
1 10 10 0.0175
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
O1 Na1 O2 85.51(9) . . ?
O1 Na1 F8 87.31(8) . 2_656 ?
O2 Na1 F8 99.96(8) . 2_656 ?
O1 Na1 C1 123.72(9) . . ?
O2 Na1 C1 149.11(9) . . ?
F8 Na1 C1 91.92(7) 2_656 . ?
C36 F7 Na1 113.28(14) . 2_646 ?
C37 F8 Na1 121.16(14) . 2_646 ?
C49 O1 C46 109.7(3) . . ?
C49 O1 Na1 120.7(2) . . ?
C46 O1 Na1 129.6(2) . . ?
C50 O2 C53 106.0(3) . . ?
C50 O2 C53A 97.4(7) . . ?
C50 O2 Na1 120.2(2) . . ?
C53 O2 Na1 128.4(3) . . ?
C53A O2 Na1 134.0(7) . . ?
C1 N1 C2 113.41(18) . . ?
C1 N1 C4 114.80(18) . . ?
C2 N1 C4 131.72(18) . . ?
C1 N2 C3 111.17(18) . . ?
C1 N2 C16 123.82(18) . . ?
C3 N2 C16 124.85(18) . . ?
N2 C1 N1 103.34(18) . . ?
N2 C1 Na1 138.22(15) . . ?
N1 C1 Na1 118.02(15) . . ?
C3 C2 N1 102.57(18) . . ?
C3 C2 B1 122.1(2) . . ?
N1 C2 B1 135.31(19) . . ?
C2 C3 N2 109.47(19) . . ?
C5 C4 C9 122.1(2) . . ?
C5 C4 N1 118.93(19) . . ?
C9 C4 N1 118.37(19) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C10 121.3(2) . . ?
C4 C5 C10 121.0(2) . . ?
C7 C6 C5 121.2(2) . . ?
C8 C7 C6 119.9(2) . . ?
C7 C8 C9 121.8(2) . . ?
C8 C9 C4 117.4(2) . . ?
C8 C9 C13 119.7(2) . . ?
C4 C9 C13 122.8(2) . . ?
C5 C10 C12 110.4(2) . . ?
C5 C10 C11 112.7(2) . . ?
C12 C10 C11 110.5(2) . . ?
C9 C13 C15 112.3(2) . . ?
C9 C13 C14 111.2(2) . . ?
C15 C13 C14 109.4(2) . . ?
C21 C16 C17 122.5(2) . . ?
C21 C16 N2 118.8(2) . . ?
C17 C16 N2 118.7(2) . . ?
C18 C17 C16 117.3(2) . . ?
C18 C17 C22 120.8(2) . . ?
C16 C17 C22 121.8(2) . . ?
C19 C18 C17 121.3(2) . . ?
C20 C19 C18 120.2(2) . . ?
C19 C20 C21 121.0(2) . . ?
C20 C21 C16 117.7(2) . . ?
C20 C21 C25 120.4(2) . . ?
C16 C21 C25 121.8(2) . . ?
C23 C22 C17 111.0(2) . . ?
C23 C22 C24 109.4(2) . . ?
C17 C22 C24 112.9(2) . . ?
C27 C25 C21 113.0(2) . . ?
C27 C25 C26 109.9(2) . . ?
C21 C25 C26 109.7(2) . . ?
C29 C28 C33 112.3(2) . . ?
C29 C28 B1 119.12(19) . . ?
C33 C28 B1 127.8(2) . . ?
F1 C29 C30 115.0(2) . . ?
F1 C29 C28 119.5(2) . . ?
C30 C29 C28 125.4(2) . . ?
F2 C30 C29 121.2(2) . . ?
F2 C30 C31 119.4(2) . . ?
C29 C30 C31 119.3(2) . . ?
F3 C31 C32 121.2(2) . . ?
F3 C31 C30 120.3(2) . . ?
C32 C31 C30 118.5(2) . . ?
F4 C32 C31 119.1(2) . . ?
F4 C32 C33 120.9(2) . . ?
C31 C32 C33 120.0(2) . . ?
F5 C33 C32 114.54(19) . . ?
F5 C33 C28 120.9(2) . . ?
C32 C33 C28 124.5(2) . . ?
C35 C34 C39 113.2(2) . . ?
C35 C34 B1 119.63(19) . . ?
C39 C34 B1 127.1(2) . . ?
F6 C35 C36 115.5(2) . . ?
F6 C35 C34 119.6(2) . . ?
C36 C35 C34 124.8(2) . . ?
F7 C36 C37 119.1(2) . . ?
F7 C36 C35 121.5(2) . . ?
C37 C36 C35 119.3(2) . . ?
F8 C37 C38 121.1(2) . . ?
F8 C37 C36 119.7(2) . . ?
C38 C37 C36 119.2(2) . . ?
F9 C38 C37 119.8(2) . . ?
F9 C38 C39 120.3(2) . . ?
C37 C38 C39 119.8(2) . . ?
F10 C39 C34 121.4(2) . . ?
F10 C39 C38 115.0(2) . . ?
C34 C39 C38 123.6(2) . . ?
C41 C40 C45 112.2(2) . . ?
C41 C40 B1 127.5(2) . . ?
C45 C40 B1 120.1(2) . . ?
F11 C41 C40 121.9(2) . . ?
F11 C41 C42 113.3(2) . . ?
C40 C41 C42 124.8(2) . . ?
F12 C42 C43 119.5(2) . . ?
F12 C42 C41 120.6(3) . . ?
C43 C42 C41 119.9(3) . . ?
F13 C43 C44 121.1(2) . . ?
F13 C43 C42 120.7(3) . . ?
C44 C43 C42 118.2(2) . . ?
F14 C44 C43 119.5(2) . . ?
F14 C44 C45 120.4(2) . . ?
C43 C44 C45 120.1(2) . . ?
F15 C45 C44 115.4(2) . . ?
F15 C45 C40 119.8(2) . . ?
C44 C45 C40 124.8(2) . . ?
O1 C46 C47 105.5(3) . . ?
C48 C47 C46 104.8(4) . . ?
C47 C48 C49 103.9(3) . . ?
O1 C49 C48 106.1(3) . . ?
O2 C50 C51A 114.7(6) . . ?
O2 C50 C51 100.8(4) . . ?
C52 C51 C50 106.5(6) . . ?
C50 C51A C52A 100.2(9) . . ?
C51 C52 C53 106.3(5) . . ?
C53A C52A C51A 103.0(14) . . ?
O2 C53 C52 103.4(4) . . ?
C52A C53A O2 114.6(14) . . ?
C2 B1 C34 113.16(18) . . ?
C2 B1 C28 115.80(19) . . ?
C34 B1 C28 102.36(17) . . ?
C2 B1 C40 103.18(17) . . ?
C34 B1 C40 109.74(18) . . ?
C28 B1 C40 112.80(18) . . ?
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
Na1 O1 2.334(3) . ?
Na1 O2 2.354(2) . ?
Na1 F8 2.5095(19) 2_656 ?
Na1 C1 2.526(2) . ?
F1 C29 1.353(3) . ?
F2 C30 1.345(3) . ?
F3 C31 1.344(3) . ?
F4 C32 1.346(3) . ?
F5 C33 1.352(3) . ?
F6 C35 1.353(3) . ?
F7 C36 1.350(3) . ?
F8 C37 1.354(3) . ?
F9 C38 1.347(3) . ?
F10 C39 1.344(3) . ?
F11 C41 1.353(3) . ?
F12 C42 1.345(3) . ?
F13 C43 1.342(3) . ?
F14 C44 1.351(3) . ?
F15 C45 1.346(3) . ?
O1 C49 1.436(4) . ?
O1 C46 1.440(4) . ?
O2 C50 1.406(4) . ?
O2 C53 1.459(6) . ?
O2 C53A 1.526(16) . ?
N1 C1 1.366(3) . ?
N1 C2 1.418(3) . ?
N1 C4 1.443(3) . ?
N2 C1 1.351(3) . ?
N2 C3 1.386(3) . ?
N2 C16 1.438(3) . ?
C2 C3 1.359(3) . ?
C2 B1 1.651(3) . ?
C4 C5 1.404(3) . ?
C4 C9 1.409(3) . ?
C5 C6 1.394(3) . ?
C5 C10 1.520(3) . ?
C6 C7 1.384(4) . ?
C7 C8 1.380(4) . ?
C8 C9 1.385(3) . ?
C9 C13 1.523(3) . ?
C10 C12 1.520(3) . ?
C10 C11 1.521(3) . ?
C13 C15 1.531(4) . ?
C13 C14 1.535(3) . ?
C16 C21 1.397(3) . ?
C16 C17 1.401(3) . ?
C17 C18 1.391(3) . ?
C17 C22 1.527(3) . ?
C18 C19 1.381(4) . ?
C19 C20 1.380(4) . ?
C20 C21 1.391(3) . ?
C21 C25 1.524(4) . ?
C22 C23 1.520(4) . ?
C22 C24 1.528(4) . ?
C25 C27 1.521(4) . ?
C25 C26 1.534(4) . ?
C28 C29 1.390(3) . ?
C28 C33 1.394(3) . ?
C28 B1 1.667(3) . ?
C29 C30 1.376(3) . ?
C30 C31 1.380(3) . ?
C31 C32 1.372(4) . ?
C32 C33 1.381(3) . ?
C34 C35 1.389(3) . ?
C34 C39 1.389(3) . ?
C34 B1 1.666(3) . ?
C35 C36 1.375(3) . ?
C36 C37 1.371(3) . ?
C37 C38 1.365(4) . ?
C38 C39 1.392(3) . ?
C40 C41 1.380(4) . ?
C40 C45 1.396(3) . ?
C40 B1 1.672(3) . ?
C41 C42 1.390(4) . ?
C42 C43 1.370(4) . ?
C43 C44 1.365(4) . ?
C44 C45 1.380(3) . ?
C46 C47 1.520(6) . ?
C47 C48 1.464(6) . ?
C48 C49 1.503(6) . ?
C50 C51A 1.446(11) . ?
C50 C51 1.590(9) . ?
C51 C52 1.415(10) . ?
C51A C52A 1.53(2) . ?
C52 C53 1.497(8) . ?
C52A C53A 1.38(2) . ?
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
C3 N2 C1 N1 -1.8(2) . . . . ?
C16 N2 C1 N1 -177.33(18) . . . . ?
C3 N2 C1 Na1 170.11(18) . . . . ?
C16 N2 C1 Na1 -5.4(3) . . . . ?
C2 N1 C1 N2 1.2(2) . . . . ?
C4 N1 C1 N2 178.36(17) . . . . ?
C2 N1 C1 Na1 -172.69(13) . . . . ?
C4 N1 C1 Na1 4.4(2) . . . . ?
C1 N1 C2 C3 -0.2(2) . . . . ?
C4 N1 C2 C3 -176.7(2) . . . . ?
C1 N1 C2 B1 -178.8(2) . . . . ?
C4 N1 C2 B1 4.7(4) . . . . ?
N1 C2 C3 N2 -1.0(2) . . . . ?
B1 C2 C3 N2 177.92(18) . . . . ?
C1 N2 C3 C2 1.9(3) . . . . ?
C16 N2 C3 C2 177.31(19) . . . . ?
C1 N1 C4 C5 -99.4(2) . . . . ?
C2 N1 C4 C5 77.1(3) . . . . ?
C1 N1 C4 C9 72.1(3) . . . . ?
C2 N1 C4 C9 -111.4(3) . . . . ?
C9 C4 C5 C6 0.9(3) . . . . ?
N1 C4 C5 C6 172.0(2) . . . . ?
C9 C4 C5 C10 -175.3(2) . . . . ?
N1 C4 C5 C10 -4.2(3) . . . . ?
C4 C5 C6 C7 -1.9(4) . . . . ?
C10 C5 C6 C7 174.3(2) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C4 -0.9(4) . . . . ?
C7 C8 C9 C13 178.4(2) . . . . ?
C5 C4 C9 C8 0.5(3) . . . . ?
N1 C4 C9 C8 -170.7(2) . . . . ?
C5 C4 C9 C13 -178.7(2) . . . . ?
N1 C4 C9 C13 10.1(3) . . . . ?
C6 C5 C10 C12 -85.9(3) . . . . ?
C4 C5 C10 C12 90.2(3) . . . . ?
C6 C5 C10 C11 38.2(3) . . . . ?
C4 C5 C10 C11 -145.7(2) . . . . ?
C8 C9 C13 C15 61.6(3) . . . . ?
C4 C9 C13 C15 -119.1(3) . . . . ?
C8 C9 C13 C14 -61.4(3) . . . . ?
C4 C9 C13 C14 117.8(3) . . . . ?
C1 N2 C16 C21 86.8(3) . . . . ?
C3 N2 C16 C21 -88.1(3) . . . . ?
C1 N2 C16 C17 -93.3(3) . . . . ?
C3 N2 C16 C17 91.8(3) . . . . ?
C21 C16 C17 C18 1.6(4) . . . . ?
N2 C16 C17 C18 -178.3(2) . . . . ?
C21 C16 C17 C22 179.2(2) . . . . ?
N2 C16 C17 C22 -0.7(3) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C22 C17 C18 C19 -178.9(2) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C21 1.8(4) . . . . ?
C19 C20 C21 C16 -1.4(4) . . . . ?
C19 C20 C21 C25 175.7(2) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
N2 C16 C21 C20 179.6(2) . . . . ?
C17 C16 C21 C25 -177.4(2) . . . . ?
N2 C16 C21 C25 2.5(3) . . . . ?
C18 C17 C22 C23 92.0(3) . . . . ?
C16 C17 C22 C23 -85.6(3) . . . . ?
C18 C17 C22 C24 -31.3(3) . . . . ?
C16 C17 C22 C24 151.1(2) . . . . ?
C20 C21 C25 C27 47.7(3) . . . . ?
C16 C21 C25 C27 -135.3(3) . . . . ?
C20 C21 C25 C26 -75.3(3) . . . . ?
C16 C21 C25 C26 101.7(3) . . . . ?
C33 C28 C29 F1 -176.25(19) . . . . ?
B1 C28 C29 F1 -5.8(3) . . . . ?
C33 C28 C29 C30 0.2(3) . . . . ?
B1 C28 C29 C30 170.7(2) . . . . ?
F1 C29 C30 F2 -2.8(3) . . . . ?
C28 C29 C30 F2 -179.4(2) . . . . ?
F1 C29 C30 C31 175.5(2) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
F2 C30 C31 F3 0.0(3) . . . . ?
C29 C30 C31 F3 -178.3(2) . . . . ?
F2 C30 C31 C32 180.0(2) . . . . ?
C29 C30 C31 C32 1.6(3) . . . . ?
F3 C31 C32 F4 -1.8(3) . . . . ?
C30 C31 C32 F4 178.3(2) . . . . ?
F3 C31 C32 C33 178.6(2) . . . . ?
C30 C31 C32 C33 -1.4(3) . . . . ?
F4 C32 C33 F5 2.9(3) . . . . ?
C31 C32 C33 F5 -177.5(2) . . . . ?
F4 C32 C33 C28 -179.2(2) . . . . ?
C31 C32 C33 C28 0.5(4) . . . . ?
C29 C28 C33 F5 177.94(19) . . . . ?
B1 C28 C33 F5 8.5(3) . . . . ?
C29 C28 C33 C32 0.1(3) . . . . ?
B1 C28 C33 C32 -169.3(2) . . . . ?
C39 C34 C35 F6 177.8(2) . . . . ?
B1 C34 C35 F6 -2.9(3) . . . . ?
C39 C34 C35 C36 1.0(3) . . . . ?
B1 C34 C35 C36 -179.6(2) . . . . ?
Na1 F7 C36 C37 17.5(3) 2_646 . . . ?
Na1 F7 C36 C35 -159.83(19) 2_646 . . . ?
F6 C35 C36 F7 0.7(3) . . . . ?
C34 C35 C36 F7 177.6(2) . . . . ?
F6 C35 C36 C37 -176.6(2) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
Na1 F8 C37 C38 159.40(19) 2_646 . . . ?
Na1 F8 C37 C36 -18.4(3) 2_646 . . . ?
F7 C36 C37 F8 -1.4(3) . . . . ?
C35 C36 C37 F8 176.0(2) . . . . ?
F7 C36 C37 C38 -179.2(2) . . . . ?
C35 C36 C37 C38 -1.8(4) . . . . ?
F8 C37 C38 F9 3.6(4) . . . . ?
C36 C37 C38 F9 -178.6(2) . . . . ?
F8 C37 C38 C39 -175.8(2) . . . . ?
C36 C37 C38 C39 2.0(4) . . . . ?
C35 C34 C39 F10 -180.0(2) . . . . ?
B1 C34 C39 F10 0.8(4) . . . . ?
C35 C34 C39 C38 -0.9(3) . . . . ?
B1 C34 C39 C38 179.9(2) . . . . ?
F9 C38 C39 F10 -0.8(3) . . . . ?
C37 C38 C39 F10 178.6(2) . . . . ?
F9 C38 C39 C34 -180.0(2) . . . . ?
C37 C38 C39 C34 -0.6(4) . . . . ?
C45 C40 C41 F11 -178.8(3) . . . . ?
B1 C40 C41 F11 -4.2(4) . . . . ?
C45 C40 C41 C42 -0.1(4) . . . . ?
B1 C40 C41 C42 174.4(3) . . . . ?
F11 C41 C42 F12 -2.4(5) . . . . ?
C40 C41 C42 F12 178.9(3) . . . . ?
F11 C41 C42 C43 178.2(3) . . . . ?
C40 C41 C42 C43 -0.5(5) . . . . ?
F12 C42 C43 F13 1.6(5) . . . . ?
C41 C42 C43 F13 -179.0(3) . . . . ?
F12 C42 C43 C44 -178.3(3) . . . . ?
C41 C42 C43 C44 1.1(5) . . . . ?
F13 C43 C44 F14 -1.0(4) . . . . ?
C42 C43 C44 F14 179.0(3) . . . . ?
F13 C43 C44 C45 179.0(2) . . . . ?
C42 C43 C44 C45 -1.1(4) . . . . ?
F14 C44 C45 F15 0.3(3) . . . . ?
C43 C44 C45 F15 -179.7(2) . . . . ?
F14 C44 C45 C40 -179.6(2) . . . . ?
C43 C44 C45 C40 0.5(4) . . . . ?
C41 C40 C45 F15 -179.7(2) . . . . ?
B1 C40 C45 F15 5.3(3) . . . . ?
C41 C40 C45 C44 0.1(3) . . . . ?
B1 C40 C45 C44 -174.9(2) . . . . ?
C49 O1 C46 C47 5.6(4) . . . . ?
Na1 O1 C46 C47 -177.8(3) . . . . ?
O1 C46 C47 C48 -23.5(5) . . . . ?
C46 C47 C48 C49 31.4(5) . . . . ?
C46 O1 C49 C48 14.0(4) . . . . ?
Na1 O1 C49 C48 -163.0(3) . . . . ?
C47 C48 C49 O1 -28.5(5) . . . . ?
C53A O2 C50 C51A 21.0(9) . . . . ?
Na1 O2 C50 C51A 173.4(5) . . . . ?
C53 O2 C50 C51 -39.0(5) . . . . ?
Na1 O2 C50 C51 164.9(4) . . . . ?
O2 C50 C51 C52 23.1(7) . . . . ?
O2 C50 C51A C52A -32.5(11) . . . . ?
C50 C51 C52 C53 1.3(8) . . . . ?
C50 C51A C52A C53A 28.5(15) . . . . ?
C50 O2 C53 C52 41.4(5) . . . . ?
Na1 O2 C53 C52 -165.1(3) . . . . ?
C51 C52 C53 O2 -24.6(7) . . . . ?
C51A C52A C53A O2 -18.7(19) . . . . ?
C50 O2 C53A C52A 0.1(16) . . . . ?
Na1 O2 C53A C52A -146.0(11) . . . . ?
C3 C2 B1 C34 -87.7(3) . . . . ?
N1 C2 B1 C34 90.8(3) . . . . ?
C3 C2 B1 C28 154.6(2) . . . . ?
N1 C2 B1 C28 -27.0(3) . . . . ?
C3 C2 B1 C40 30.8(3) . . . . ?
N1 C2 B1 C40 -150.7(2) . . . . ?
C35 C34 B1 C2 -178.3(2) . . . . ?
C39 C34 B1 C2 0.9(3) . . . . ?
C35 C34 B1 C28 -53.0(3) . . . . ?
C39 C34 B1 C28 126.2(2) . . . . ?
C35 C34 B1 C40 67.0(3) . . . . ?
C39 C34 B1 C40 -113.7(2) . . . . ?
C29 C28 B1 C2 71.9(3) . . . . ?
C33 C28 B1 C2 -119.3(2) . . . . ?
C29 C28 B1 C34 -51.7(2) . . . . ?
C33 C28 B1 C34 117.2(2) . . . . ?
C29 C28 B1 C40 -169.54(19) . . . . ?
C33 C28 B1 C40 -0.7(3) . . . . ?
C41 C40 B1 C2 -116.3(3) . . . . ?
C45 C40 B1 C2 57.9(3) . . . . ?
C41 C40 B1 C34 4.6(3) . . . . ?
C45 C40 B1 C34 178.7(2) . . . . ?
C41 C40 B1 C28 118.0(3) . . . . ?
C45 C40 B1 C28 -67.8(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.6200 -10.8416 -9.2078 0.9875 -0.0253 -0.1556
-6.7151 1.2649 0.3621 -0.0232 -0.9064 -0.4217
-0.0902 6.9146 -13.0830 0.0082 0.3075 -0.9515
0.0000 -1.0000 2.0000 -0.0047 -0.0483 0.1427
2.0000 -1.0000 1.0000 0.0086 0.2425 0.2070
6.2608 2.1182 -6.5946 0.0257 0.9979 -0.0590
0.7309 10.3711 9.7583 -0.9778 0.0251 0.2082
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 162.5 56.6 '1 C6H5Cl'
2 0.500 0.500 0.500 162.5 56.6 '1 C6H5Cl'
