#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:12:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179050 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/12/4301203.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_4301203
loop_
_publ_author_name
'Miloslav Polášek'
'Miroslava Šedinová'
'Jan Kotek'
'Luce Vander Elst'
'Robert N. Muller'
'Petr Hermann'
'Ivan Lukeš'
_publ_section_title
;
Pyridine-N-oxide Analogues of DOTA and Their Gadolinium(III) Complexes
Endowed with a Fast Water Exchange on the Square-Antiprismatic Isomer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              455
_journal_page_last               465
_journal_paper_doi               10.1021/ic801596v
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C20 H33 N5 O7, 4(H2 O), 2Cl'
_chemical_formula_sum            'C20 H41 Cl2 N5 O11'
_chemical_formula_weight         598.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2581(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0443(3)
_cell_length_b                   15.2040(3)
_cell_length_c                   22.3388(3)
_cell_measurement_reflns_used    6691
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     5677.52(17)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12750
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0816P)²+13.7506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                4944
_reflns_number_total             6510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801596v_si_002_2.cif
_cod_data_source_block           nox
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.79115(12) 0.05938(13) 0.17874(8) 0.0248(4) Uani 1 1 d . . .
C2 C 0.71381(15) 0.03722(16) 0.19518(11) 0.0276(5) Uani 1 1 d . . .
H21 H 0.6934 0.0884 0.2130 0.033 Uiso 1 1 calc R . .
H22 H 0.7219 -0.0091 0.2256 0.033 Uiso 1 1 calc R . .
C3 C 0.65270(16) 0.00720(17) 0.14042(11) 0.0309(5) Uani 1 1 d . . .
H31 H 0.6019 -0.0029 0.1526 0.037 Uiso 1 1 calc R . .
H32 H 0.6451 0.0530 0.1096 0.037 Uiso 1 1 calc R . .
N4 N 0.67922(14) -0.07592(14) 0.11377(9) 0.0314(5) Uani 1 1 d . . .
H41 H 0.7323 -0.0705 0.1135 0.038 Uiso 1 1 calc R . .
C5 C 0.63633(19) -0.0907(2) 0.04872(12) 0.0411(7) Uani 1 1 d . . .
H51 H 0.5796 -0.0800 0.0457 0.049 Uiso 1 1 calc R . .
H52 H 0.6431 -0.1514 0.0375 0.049 Uiso 1 1 calc R . .
C6 C 0.66827(19) -0.0301(2) 0.00450(12) 0.0444(7) Uani 1 1 d . . .
H61 H 0.6448 -0.0470 -0.0370 0.053 Uiso 1 1 calc R . .
H62 H 0.6518 0.0298 0.0106 0.053 Uiso 1 1 calc R . .
N7 N 0.75580(15) -0.03301(16) 0.01236(9) 0.0389(6) Uani 1 1 d . . .
C8 C 0.78410(19) 0.0414(2) -0.02044(11) 0.0392(7) Uani 1 1 d . . .
H81 H 0.7446 0.0545 -0.0569 0.047 Uiso 1 1 calc R . .
H82 H 0.8334 0.0250 -0.0330 0.047 Uiso 1 1 calc R . .
C9 C 0.79834(16) 0.12265(18) 0.01927(11) 0.0331(6) Uani 1 1 d . . .
H91 H 0.8134 0.1712 -0.0042 0.040 Uiso 1 1 calc R . .
H92 H 0.7493 0.1386 0.0325 0.040 Uiso 1 1 calc R . .
N10 N 0.86326(12) 0.10675(13) 0.07412(9) 0.0267(4) Uani 1 1 d . . .
H101 H 0.8562 0.0518 0.0883 0.032 Uiso 1 1 calc R . .
C11 C 0.85806(16) 0.17141(16) 0.12462(11) 0.0291(5) Uani 1 1 d . . .
H111 H 0.8513 0.2303 0.1077 0.035 Uiso 1 1 calc R . .
H112 H 0.9077 0.1701 0.1545 0.035 Uiso 1 1 calc R . .
C12 C 0.78906(15) 0.15037(16) 0.15592(11) 0.0280(5) Uani 1 1 d . . .
H121 H 0.7904 0.1905 0.1899 0.034 Uiso 1 1 calc R . .
H122 H 0.7391 0.1598 0.1273 0.034 Uiso 1 1 calc R . .
C20 C 0.85669(15) 0.04971(16) 0.23282(10) 0.0260(5) Uani 1 1 d . . .
H201 H 0.8439 0.0829 0.2667 0.031 Uiso 1 1 calc R . .
H202 H 0.9059 0.0731 0.2236 0.031 Uiso 1 1 calc R . .
C21 C 0.86808(14) -0.04522(16) 0.25027(10) 0.0260(5) Uani 1 1 d . . .
N22 N 0.85088(12) -0.07258(14) 0.30438(9) 0.0288(5) Uani 1 1 d . . .
O22N O 0.82189(11) -0.01541(14) 0.34027(8) 0.0359(4) Uani 1 1 d . . .
C23 C 0.86127(17) -0.15665(19) 0.32295(13) 0.0380(6) Uani 1 1 d . . .
H231 H 0.8505 -0.1730 0.3607 0.046 Uiso 1 1 calc R . .
C24 C 0.88743(18) -0.21814(19) 0.28694(14) 0.0422(7) Uani 1 1 d . . .
H241 H 0.8945 -0.2761 0.3002 0.051 Uiso 1 1 calc R . .
C25 C 0.90343(16) -0.19429(18) 0.23069(13) 0.0368(6) Uani 1 1 d . . .
H251 H 0.9201 -0.2359 0.2053 0.044 Uiso 1 1 calc R . .
C26 C 0.89408(15) -0.10704(17) 0.21311(11) 0.0301(5) Uani 1 1 d . . .
H261 H 0.9054 -0.0897 0.1758 0.036 Uiso 1 1 calc R . .
C30 C 0.66885(18) -0.15459(17) 0.15207(13) 0.0367(6) Uani 1 1 d . . .
H301 H 0.6142 -0.1758 0.1412 0.044 Uiso 1 1 calc R . .
H302 H 0.6792 -0.1381 0.1948 0.044 Uiso 1 1 calc R . .
C31 C 0.72587(17) -0.22631(17) 0.14185(12) 0.0345(6) Uani 1 1 d . . .
O311 O 0.71625(13) -0.29772(13) 0.17215(9) 0.0422(5) Uani 1 1 d . . .
H311 H 0.7513 -0.3368 0.1688 0.051 Uiso 1 1 d R . .
O312 O 0.77510(12) -0.21558(13) 0.11014(8) 0.0389(5) Uani 1 1 d . . .
C40 C 0.7856(2) -0.1172(2) -0.00699(12) 0.0437(7) Uani 1 1 d . . .
H401 H 0.7835 -0.1159 -0.0507 0.052 Uiso 1 1 calc R . .
H402 H 0.7512 -0.1645 0.0015 0.052 Uiso 1 1 calc R . .
C41 C 0.8697(2) -0.13491(19) 0.02523(12) 0.0444(8) Uani 1 1 d . . .
O411 O 0.89511(16) -0.21323(14) 0.00930(10) 0.0538(6) Uani 1 1 d . . .
H411 H 0.9382 -0.2280 0.0366 0.065 Uiso 1 1 d R . .
O412 O 0.91031(15) -0.08556(14) 0.06059(9) 0.0506(6) Uani 1 1 d . . .
C50 C 0.94416(16) 0.10983(18) 0.05742(11) 0.0316(5) Uani 1 1 d . . .
H501 H 0.9593 0.1707 0.0532 0.038 Uiso 1 1 calc R . .
H502 H 0.9417 0.0812 0.0183 0.038 Uiso 1 1 calc R . .
C51 C 1.00694(15) 0.06528(16) 0.10473(11) 0.0295(5) Uani 1 1 d . . .
O511 O 1.07406(12) 0.05789(15) 0.08587(9) 0.0429(5) Uani 1 1 d . . .
H511 H 1.1117 0.0333 0.1172 0.051 Uiso 1 1 d R . .
O512 O 0.99442(11) 0.04022(12) 0.15354(7) 0.0310(4) Uani 1 1 d . . .
O1W O 0.81565(15) -0.41432(14) 0.15522(11) 0.0542(6) Uani 1 1 d . . .
H11W H 0.8540 -0.3927 0.1556 0.065 Uiso 1 1 d R . .
H12W H 0.8089 -0.4690 0.1601 0.065 Uiso 1 1 d R . .
O2W O 0.97180(18) -0.3724(2) 0.14999(15) 0.0875(10) Uani 1 1 d . . .
H21W H 0.9976 -0.3540 0.1235 0.105 Uiso 1 1 d R C .
H22W H 0.9620 -0.4329 0.1576 0.105 Uiso 1 1 d R . .
O3W O 0.52637(17) -0.1255(3) 0.40348(13) 0.1047(14) Uani 1 1 d . . .
H31W H 0.5575 -0.1232 0.3780 0.126 Uiso 1 1 d R . .
H32W H 0.5562 -0.1234 0.4417 0.126 Uiso 1 1 d R . .
O4W O 0.5092(7) 0.0021(3) 0.2371(4) 0.063(3) Uani 0.50 1 d P . .
H41W H 0.5340 -0.0319 0.2655 0.076 Uiso 1 1 d R . .
O5W O 0.5000 -0.2564(3) 0.2500 0.115(2) Uani 1 2 d S . .
H51W H 0.5371 -0.2208 0.2650 0.139 Uiso 1 1 d R . .
Cl1 Cl 0.85671(4) -0.61871(4) 0.19194(3) 0.03843(19) Uani 1 1 d . . .
Cl2A Cl 0.92594(6) 0.29934(6) -0.04622(4) 0.0295(2) Uani 0.70 1 d P A 1
Cl2B Cl 0.8930(2) 0.3170(2) -0.01911(16) 0.0343(7) Uani 0.20 1 d P B 2
Cl2C Cl 0.9818(5) -0.2747(6) 0.0925(4) 0.055(2) Uani 0.10 1 d P C 3
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C12 N1 C2 109.78(19) . . ?
C12 N1 C20 109.79(18) . . ?
C2 N1 C20 110.00(18) . . ?
N1 C2 C3 112.03(19) . . ?
N1 C2 H21 109.2 . . ?
C3 C2 H21 109.2 . . ?
N1 C2 H22 109.2 . . ?
C3 C2 H22 109.2 . . ?
H21 C2 H22 107.9 . . ?
N4 C3 C2 111.1(2) . . ?
N4 C3 H31 109.4 . . ?
C2 C3 H31 109.4 . . ?
N4 C3 H32 109.4 . . ?
C2 C3 H32 109.4 . . ?
H31 C3 H32 108.0 . . ?
C30 N4 C3 111.5(2) . . ?
C30 N4 C5 110.0(2) . . ?
C3 N4 C5 112.3(2) . . ?
C30 N4 H41 107.6 . . ?
C3 N4 H41 107.6 . . ?
C5 N4 H41 107.6 . . ?
N4 C5 C6 111.5(2) . . ?
N4 C5 H51 109.3 . . ?
C6 C5 H51 109.3 . . ?
N4 C5 H52 109.3 . . ?
C6 C5 H52 109.3 . . ?
H51 C5 H52 108.0 . . ?
N7 C6 C5 112.8(3) . . ?
N7 C6 H61 109.0 . . ?
C5 C6 H61 109.0 . . ?
N7 C6 H62 109.0 . . ?
C5 C6 H62 109.0 . . ?
H61 C6 H62 107.8 . . ?
C6 N7 C40 113.0(2) . . ?
C6 N7 C8 109.9(2) . . ?
C40 N7 C8 110.8(2) . . ?
N7 C8 C9 111.4(2) . . ?
N7 C8 H81 109.4 . . ?
C9 C8 H81 109.4 . . ?
N7 C8 H82 109.4 . . ?
C9 C8 H82 109.4 . . ?
H81 C8 H82 108.0 . . ?
N10 C9 C8 110.8(2) . . ?
N10 C9 H91 109.5 . . ?
C8 C9 H91 109.5 . . ?
N10 C9 H92 109.5 . . ?
C8 C9 H92 109.5 . . ?
H91 C9 H92 108.1 . . ?
C50 N10 C9 111.06(18) . . ?
C50 N10 C11 110.87(19) . . ?
C9 N10 C11 111.3(2) . . ?
C50 N10 H101 107.8 . . ?
C9 N10 H101 107.8 . . ?
C11 N10 H101 107.8 . . ?
N10 C11 C12 111.77(19) . . ?
N10 C11 H111 109.3 . . ?
C12 C11 H111 109.3 . . ?
N10 C11 H112 109.3 . . ?
C12 C11 H112 109.3 . . ?
H111 C11 H112 107.9 . . ?
N1 C12 C11 112.9(2) . . ?
N1 C12 H121 109.0 . . ?
C11 C12 H121 109.0 . . ?
N1 C12 H122 109.0 . . ?
C11 C12 H122 109.0 . . ?
H121 C12 H122 107.8 . . ?
N1 C20 C21 110.25(19) . . ?
N1 C20 H201 109.6 . . ?
C21 C20 H201 109.6 . . ?
N1 C20 H202 109.6 . . ?
C21 C20 H202 109.6 . . ?
H201 C20 H202 108.1 . . ?
N22 C21 C26 118.3(2) . . ?
N22 C21 C20 119.0(2) . . ?
C26 C21 C20 122.6(2) . . ?
O22N N22 C23 118.3(2) . . ?
O22N N22 C21 120.0(2) . . ?
C23 N22 C21 121.7(2) . . ?
N22 C23 C24 120.5(3) . . ?
N22 C23 H231 119.7 . . ?
C24 C23 H231 119.7 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H241 120.0 . . ?
C25 C24 H241 120.0 . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 H251 120.8 . . ?
C24 C25 H251 120.8 . . ?
C21 C26 C25 120.9(2) . . ?
C21 C26 H261 119.5 . . ?
C25 C26 H261 119.5 . . ?
N4 C30 C31 109.8(2) . . ?
N4 C30 H301 109.7 . . ?
C31 C30 H301 109.7 . . ?
N4 C30 H302 109.7 . . ?
C31 C30 H302 109.7 . . ?
H301 C30 H302 108.2 . . ?
O312 C31 O311 125.9(3) . . ?
O312 C31 C30 122.2(2) . . ?
O311 C31 C30 111.9(2) . . ?
C31 O311 H311 111.7 . . ?
N7 C40 C41 111.6(2) . . ?
N7 C40 H401 109.3 . . ?
C41 C40 H401 109.3 . . ?
N7 C40 H402 109.3 . . ?
C41 C40 H402 109.3 . . ?
H401 C40 H402 108.0 . . ?
O412 C41 O411 123.6(3) . . ?
O412 C41 C40 125.2(3) . . ?
O411 C41 C40 111.2(2) . . ?
C41 O411 H411 108.0 . . ?
N10 C50 C51 111.9(2) . . ?
N10 C50 H501 109.2 . . ?
C51 C50 H501 109.2 . . ?
N10 C50 H502 109.2 . . ?
C51 C50 H502 109.2 . . ?
H501 C50 H502 107.9 . . ?
O512 C51 O511 125.8(2) . . ?
O512 C51 C50 123.0(2) . . ?
O511 C51 C50 111.1(2) . . ?
C51 O511 H511 108.2 . . ?
H11W O1W H12W 125.6 . . ?
H21W O2W H22W 124.9 . . ?
H31W O3W H32W 108.7 . . ?
O4W O4W H41W 68.5 2_655 . ?
H411 Cl2C H21W 147.3 . . ?
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
N1 C12 1.472(3) . ?
N1 C2 1.475(3) . ?
N1 C20 1.484(3) . ?
C2 C3 1.514(3) . ?
C2 H21 0.9700 . ?
C2 H22 0.9700 . ?
C3 N4 1.504(3) . ?
C3 H31 0.9700 . ?
C3 H32 0.9700 . ?
N4 C30 1.501(3) . ?
N4 C5 1.510(3) . ?
N4 H41 0.9100 . ?
C5 C6 1.526(4) . ?
C5 H51 0.9700 . ?
C5 H52 0.9700 . ?
C6 N7 1.468(4) . ?
C6 H61 0.9700 . ?
C6 H62 0.9700 . ?
N7 C40 1.472(4) . ?
N7 C8 1.480(3) . ?
C8 C9 1.512(4) . ?
C8 H81 0.9700 . ?
C8 H82 0.9700 . ?
C9 N10 1.502(3) . ?
C9 H91 0.9700 . ?
C9 H92 0.9700 . ?
N10 C50 1.498(3) . ?
N10 C11 1.512(3) . ?
N10 H101 0.9100 . ?
C11 C12 1.515(4) . ?
C11 H111 0.9700 . ?
C11 H112 0.9700 . ?
C12 H121 0.9700 . ?
C12 H122 0.9700 . ?
C20 C21 1.498(3) . ?
C20 H201 0.9700 . ?
C20 H202 0.9700 . ?
C21 N22 1.363(3) . ?
C21 C26 1.383(3) . ?
N22 O22N 1.341(3) . ?
N22 C23 1.345(4) . ?
C23 C24 1.364(4) . ?
C23 H231 0.9300 . ?
C24 C25 1.385(4) . ?
C24 H241 0.9300 . ?
C25 C26 1.384(4) . ?
C25 H251 0.9300 . ?
C26 H261 0.9300 . ?
C30 C31 1.507(4) . ?
C30 H301 0.9700 . ?
C30 H302 0.9700 . ?
C31 O312 1.210(3) . ?
C31 O311 1.307(3) . ?
O311 H311 0.8571 . ?
C40 C41 1.498(5) . ?
C40 H401 0.9700 . ?
C40 H402 0.9700 . ?
C41 O412 1.205(3) . ?
C41 O411 1.339(4) . ?
O411 H411 0.8860 . ?
C50 C51 1.510(4) . ?
C50 H501 0.9700 . ?
C50 H502 0.9700 . ?
C51 O512 1.213(3) . ?
C51 O511 1.299(3) . ?
O511 H511 0.9298 . ?
O1W H11W 0.7308 . ?
O1W H12W 0.8496 . ?
O2W Cl2C 1.993(9) . ?
O2W H21W 0.8501 . ?
O2W H22W 0.9556 . ?
O3W H31W 0.8512 . ?
O3W H32W 0.9057 . ?
O4W O4W 0.707(13) 2_655 ?
O4W H41W 0.8620 . ?
O5W H51W 0.8497 . ?
Cl2C H411 1.5012 . ?
Cl2C H21W 1.3913 . ?
