#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:49:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179598 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506244.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_4506244
loop_
_publ_author_name
'Singh, Devendra'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Solid State Assemblies of Cyclic Imides Tethered Hydroxy Benzoic Acids
 with Pyridine and Quinoline: Toward the Formation of Channels and
 Cavities
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3169
_journal_paper_doi               10.1021/cg300342a
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C83 H58 N7 O10'
_chemical_formula_weight         1313.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.264(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3707(18)
_cell_length_b                   19.583(4)
_cell_length_c                   18.346(4)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.983
_cell_measurement_theta_min      0.973
_cell_volume                     3322.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43094
_diffrn_reflns_theta_full        23.59
_diffrn_reflns_theta_max         23.59
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0663P)²+0.7287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                3883
_reflns_number_total             4916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300342a_si_003.cif
_cod_data_source_block           dev
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4506244
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.76806(16) 0.64241(7) 0.49376(9) 0.0724(5) Uani 1 1 d .
O2 O 0.96842(16) 0.59341(7) 0.47153(9) 0.0692(4) Uani 1 1 d .
O3 O 1.17665(14) 0.76368(7) 0.31949(7) 0.0568(4) Uani 1 1 d .
H3A H 1.1834 0.8003 0.2987 0.085 Uiso 1 1 d R
O5 O 0.97008(13) 0.76031(8) 0.61159(6) 0.0582(4) Uani 1 1 d .
O4 O 0.59736(13) 0.78855(8) 0.42229(6) 0.0626(4) Uani 1 1 d .
N1 N 0.78425(13) 0.77886(7) 0.51743(7) 0.0340(3) Uani 1 1 d .
C1 C 0.8940(2) 0.64363(10) 0.47351(10) 0.0457(4) Uani 1 1 d .
C2 C 0.94047(17) 0.71172(8) 0.44762(9) 0.0356(4) Uani 1 1 d .
C3 C 1.03927(17) 0.71073(9) 0.39929(9) 0.0398(4) Uani 1 1 d .
H3 H 1.0786 0.6692 0.3879 0.048 Uiso 1 1 calc R
C4 C 1.08121(17) 0.76980(9) 0.36743(9) 0.0391(4) Uani 1 1 d .
C5 C 1.02426(18) 0.83134(9) 0.38529(9) 0.0439(4) Uani 1 1 d .
H5 H 1.0511 0.8716 0.3642 0.053 Uiso 1 1 calc R
C6 C 0.92719(18) 0.83324(9) 0.43457(9) 0.0410(4) Uani 1 1 d .
H6 H 0.8902 0.8750 0.4469 0.049 Uiso 1 1 calc R
C7 C 0.88452(16) 0.77412(8) 0.46559(8) 0.0340(4) Uani 1 1 d .
C8 C 0.63633(17) 0.78367(9) 0.48837(9) 0.0389(4) Uani 1 1 d .
C9 C 0.53435(17) 0.78235(9) 0.54135(9) 0.0374(4) Uani 1 1 d .
C10 C 0.38803(19) 0.78777(11) 0.51649(10) 0.0511(5) Uani 1 1 d .
H10 H 0.3547 0.7938 0.4664 0.061 Uiso 1 1 calc R
C11 C 0.28928(19) 0.78421(11) 0.56586(11) 0.0558(5) Uani 1 1 d .
H11 H 0.1908 0.7881 0.5485 0.067 Uiso 1 1 calc R
C12 C 0.33677(19) 0.77501(10) 0.63931(11) 0.0498(5) Uani 1 1 d .
H12 H 0.2699 0.7723 0.6715 0.060 Uiso 1 1 calc R
C13 C 0.48640(18) 0.76952(9) 0.66760(9) 0.0404(4) Uani 1 1 d .
C14 C 0.5421(2) 0.75834(10) 0.74331(10) 0.0516(5) Uani 1 1 d .
H14 H 0.4785 0.7552 0.7772 0.062 Uiso 1 1 calc R
C15 C 0.6873(2) 0.75205(12) 0.76729(10) 0.0597(6) Uani 1 1 d .
H15 H 0.7213 0.7449 0.8172 0.072 Uiso 1 1 calc R
C16 C 0.7847(2) 0.75622(11) 0.71765(10) 0.0538(5) Uani 1 1 d .
H16 H 0.8833 0.7520 0.7346 0.065 Uiso 1 1 calc R
C17 C 0.73620(17) 0.76659(9) 0.64386(9) 0.0380(4) Uani 1 1 d .
C18 C 0.58589(17) 0.77338(8) 0.61747(9) 0.0346(4) Uani 1 1 d .
C19 C 0.84051(18) 0.76808(9) 0.59198(9) 0.0384(4) Uani 1 1 d .
C39 C 0.0694(6) 0.0557(2) 0.3917(2) 0.1258(15) Uani 1 1 d .
H39 H 0.1000 0.0768 0.3515 0.151 Uiso 1 1 calc R
C38 C 0.1865(12) -0.0025(5) 0.4805(6) 0.123(4) Uani 0.50 1 d P
C42 C 0.0682(3) -0.01129(15) 0.5066(2) 0.0926(9) Uani 1 1 d .
C40 C -0.0656(8) 0.0651(3) 0.4024(3) 0.168(2) Uani 1 1 d .
H40 H -0.1171 0.0900 0.3636 0.202 Uiso 1 1 calc R
N2 N 0.6488(2) 0.52813(9) 0.45474(10) 0.0610(5) Uani 1 1 d .
C24 C 0.3287(4) 0.4747(2) 0.3229(2) 0.1197(12) Uani 1 1 d .
H24 H 0.2839 0.4353 0.3022 0.144 Uiso 1 1 calc R
C25 C 0.2687(4) 0.5367(3) 0.3045(2) 0.1366(15) Uani 1 1 d .
H25 H 0.1827 0.5392 0.2713 0.164 Uiso 1 1 calc R
C26 C 0.3338(4) 0.5966(2) 0.3344(2) 0.1132(12) Uani 1 1 d .
H26 H 0.2917 0.6386 0.3206 0.136 Uiso 1 1 calc R
C27 C 0.4589(3) 0.59381(14) 0.38385(15) 0.0818(7) Uani 1 1 d .
H27 H 0.5017 0.6339 0.4039 0.098 Uiso 1 1 calc R
C28 C 0.5231(2) 0.53036(11) 0.40464(13) 0.0622(6) Uani 1 1 d .
C20 C 0.7126(3) 0.46986(12) 0.47266(14) 0.0723(7) Uani 1 1 d .
H20 H 0.7986 0.4696 0.5060 0.087 Uiso 1 1 calc R
C21 C 0.6565(4) 0.40839(13) 0.44367(18) 0.0928(9) Uani 1 1 d .
H21 H 0.7042 0.3676 0.4573 0.111 Uiso 1 1 calc R
C22 C 0.5316(4) 0.40853(14) 0.39525(19) 0.0987(10) Uani 1 1 d .
H22 H 0.4927 0.3674 0.3761 0.118 Uiso 1 1 calc R
C23 C 0.4591(3) 0.47015(14) 0.37332(15) 0.0799(7) Uani 1 1 d .
N3 N 0.7972(2) 0.38135(9) 0.25474(10) 0.0632(5) Uani 1 1 d .
C29 C 0.9011(3) 0.39694(15) 0.30993(13) 0.0785(7) Uani 1 1 d .
H29 H 0.9635 0.3624 0.3299 0.094 Uiso 1 1 calc R
C30 C 0.9222(3) 0.46265(18) 0.33984(14) 0.0893(8) Uani 1 1 d .
H30 H 0.9956 0.4711 0.3793 0.107 Uiso 1 1 calc R
C31 C 0.8339(3) 0.51348(15) 0.31028(14) 0.0815(8) Uani 1 1 d .
H31 H 0.8481 0.5577 0.3285 0.098 Uiso 1 1 calc R
C32 C 0.7209(2) 0.49973(11) 0.25231(13) 0.0649(6) Uani 1 1 d .
C33 C 0.6210(3) 0.54914(14) 0.21939(18) 0.0916(8) Uani 1 1 d .
H33 H 0.6300 0.5942 0.2356 0.110 Uiso 1 1 calc R
C34 C 0.5129(4) 0.53204(18) 0.1648(2) 0.1185(12) Uani 1 1 d .
H34 H 0.4487 0.5654 0.1437 0.142 Uiso 1 1 calc R
C35 C 0.4963(3) 0.46551(17) 0.1398(2) 0.1113(11) Uani 1 1 d .
H35 H 0.4203 0.4544 0.1025 0.134 Uiso 1 1 calc R
C36 C 0.5901(3) 0.41623(13) 0.16932(15) 0.0781(7) Uani 1 1 d .
H36 H 0.5783 0.3717 0.1519 0.094 Uiso 1 1 calc R
C37 C 0.7049(2) 0.43200(11) 0.22601(11) 0.0561(5) Uani 1 1 d .
C41 C -0.1468(6) 0.0502(3) 0.4505(4) 0.173(3) Uani 1 1 d .
H41 H -0.2405 0.0648 0.4526 0.207 Uiso 1 1 calc R
N4 N 0.1522(11) 0.0216(3) 0.4309(4) 0.106(2) Uani 0.50 1 d P
H38 H 0.238(2) 0.0107(12) 0.4443(14) 0.041(6) Uiso 1 1 d .
H1 H 0.715(3) 0.5874(19) 0.4815(17) 0.138(11) Uiso 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 0.0033 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'
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
C1 O1 H1 109.5(15) . .
C4 O3 H3A 109.5 . .
C19 N1 C8 125.01(13) . .
C19 N1 C7 116.82(13) . .
C8 N1 C7 117.45(12) . .
O2 C1 O1 123.44(17) . .
O2 C1 C2 120.91(16) . .
O1 C1 C2 115.56(16) . .
C3 C2 C7 118.81(15) . .
C3 C2 C1 116.65(15) . .
C7 C2 C1 124.42(15) . .
C2 C3 C4 121.71(16) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
O3 C4 C5 123.51(16) . .
O3 C4 C3 117.54(15) . .
C5 C4 C3 118.95(15) . .
C4 C5 C6 119.97(16) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C7 C6 C5 120.86(16) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C2 119.68(15) . .
C6 C7 N1 118.76(14) . .
C2 C7 N1 121.54(14) . .
O4 C8 N1 120.30(15) . .
O4 C8 C9 122.66(15) . .
N1 C8 C9 117.04(14) . .
C10 C9 C18 120.02(15) . .
C10 C9 C8 119.90(15) . .
C18 C9 C8 120.05(14) . .
C9 C10 C11 120.62(17) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 120.22(17) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 121.24(16) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C18 C13 C12 118.33(15) . .
C18 C13 C14 117.90(16) . .
C12 C13 C14 123.75(16) . .
C15 C14 C13 121.26(16) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C14 C15 C16 120.53(17) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C17 C16 C15 120.41(17) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 120.21(15) . .
C16 C17 C19 119.50(15) . .
C18 C17 C19 120.25(14) . .
C13 C18 C9 119.57(15) . .
C13 C18 C17 119.68(15) . .
C9 C18 C17 120.73(14) . .
O5 C19 N1 120.50(14) . .
O5 C19 C17 122.74(15) . .
N1 C19 C17 116.76(14) . .
N4 C39 C40 122.7(7) . .
N4 C39 H39 118.6 . .
C40 C39 H39 118.7 . .
C42 C38 C41 48.0(4) . 3_556
C42 C38 H38 153(2) . .
C41 C38 H38 156(2) 3_556 .
C41 C42 C38 82.0(6) 3_556 .
C41 C42 C42 139.9(6) 3_556 3_556
C38 C42 C42 138.1(8) . 3_556
C41 C42 N4 114.5(5) 3_556 .
C42 C42 N4 105.3(5) 3_556 .
C38 C42 C40 120.9(7) . 3_556
C42 C42 C40 100.7(4) 3_556 3_556
N4 C42 C40 153.9(4) . 3_556
C41 C40 C39 138.9(7) . .
C39 C40 C42 101.1(5) . 3_556
C41 C40 H40 110.5 . .
C39 C40 H40 110.5 . .
C42 C40 H40 148.0 3_556 .
C20 N2 C28 120.4(2) . .
C20 N2 H1 119.2(13) . .
C28 N2 H1 120.2(13) . .
C25 C24 C23 120.0(4) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 121.1(4) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C27 C26 C25 120.3(3) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C26 C27 C28 120.0(3) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
N2 C28 C23 120.7(2) . .
N2 C28 C27 119.5(2) . .
C23 C28 C27 119.7(3) . .
N2 C20 C21 122.2(3) . .
N2 C20 H20 118.9 . .
C21 C20 H20 118.9 . .
C22 C21 C20 119.1(3) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C21 C22 C23 121.0(3) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C28 C23 C22 116.6(3) . .
C28 C23 C24 118.8(3) . .
C22 C23 C24 124.6(3) . .
C29 N3 C37 118.1(2) . .
N3 C29 C30 123.5(3) . .
N3 C29 H29 118.2 . .
C30 C29 H29 118.2 . .
C31 C30 C29 118.8(3) . .
C31 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
C30 C31 C32 120.2(3) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C31 C32 C37 117.8(2) . .
C31 C32 C33 124.1(2) . .
C37 C32 C33 118.1(2) . .
C34 C33 C32 121.0(3) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C33 C34 C35 120.8(3) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C36 C35 C34 120.4(3) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C37 120.6(3) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
N3 C37 C36 119.2(2) . .
N3 C37 C32 121.7(2) . .
C36 C37 C32 119.1(2) . .
C42 C41 C40 102.5(5) 3_556 .
C42 C41 C38 50.0(5) 3_556 3_556
C40 C41 C38 151.4(7) . 3_556
C42 C41 H41 128.7 3_556 .
C40 C41 H41 128.7 . .
C38 C41 H41 79.2 3_556 .
C39 N4 C42 110.1(8) . .
C39 N4 H38 147(3) . .
C42 N4 H38 102(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.293(2) .
O1 H1 1.19(4) .
O2 C1 1.210(2) .
O3 C4 1.357(2) .
O3 H3A 0.8199 .
O5 C19 1.219(2) .
O4 C8 1.212(2) .
N1 C19 1.400(2) .
N1 C8 1.406(2) .
N1 C7 1.444(2) .
C1 C2 1.503(2) .
C2 C3 1.381(2) .
C2 C7 1.390(2) .
C3 C4 1.381(2) .
C3 H3 0.9300 .
C4 C5 1.379(2) .
C5 C6 1.382(2) .
C5 H5 0.9300 .
C6 C7 1.377(2) .
C6 H6 0.9300 .
C8 C9 1.469(2) .
C9 C10 1.378(2) .
C9 C18 1.413(2) .
C10 C11 1.397(3) .
C10 H10 0.9300 .
C11 C12 1.361(3) .
C11 H11 0.9300 .
C12 C13 1.419(3) .
C12 H12 0.9300 .
C13 C18 1.413(2) .
C13 C14 1.420(3) .
C14 C15 1.367(3) .
C14 H14 0.9300 .
C15 C16 1.392(3) .
C15 H15 0.9300 .
C16 C17 1.372(2) .
C16 H16 0.9300 .
C17 C18 1.420(2) .
C17 C19 1.470(2) .
C39 N4 1.177(7) .
C39 C40 1.323(7) .
C39 H39 0.9300 .
C38 C42 1.288(9) .
C38 C41 1.664(11) 3_556
C38 H38 0.92(2) .
C42 C41 1.249(6) 3_556
C42 C42 1.338(6) 3_556
C42 N4 1.820(11) .
C40 C41 1.289(7) .
C40 H40 0.9300 .
N2 C20 1.306(3) .
N2 C28 1.373(3) .
N2 H1 1.37(4) .
C24 C25 1.357(6) .
C24 C23 1.413(4) .
C24 H24 0.9300 .
C25 C26 1.393(6) .
C25 H25 0.9300 .
C26 C27 1.363(4) .
C26 H26 0.9300 .
C27 C28 1.406(3) .
C27 H27 0.9300 .
C28 C23 1.403(3) .
C20 C21 1.385(4) .
C20 H20 0.9300 .
C21 C22 1.351(4) .
C21 H21 0.9300 .
C22 C23 1.411(4) .
C22 H22 0.9300 .
N3 C29 1.322(3) .
N3 C37 1.365(3) .
C29 C30 1.400(4) .
C29 H29 0.9300 .
C30 C31 1.351(4) .
C30 H30 0.9300 .
C31 C32 1.400(3) .
C31 H31 0.9300 .
C32 C37 1.411(3) .
C32 C33 1.413(4) .
C33 C34 1.347(4) .
C33 H33 0.9300 .
C34 C35 1.382(4) .
C34 H34 0.9300 .
C35 C36 1.358(4) .
C35 H35 0.9300 .
C36 C37 1.405(3) .
C36 H36 0.9300 .
C41 C42 1.249(6) 3_556
C41 C38 1.664(11) 3_556
C41 H41 0.9300 .
N4 H38 0.834(18) .
