#------------------------------------------------------------------------------
#$Date: 2019-02-14 01:03:09 +0200 (Thu, 14 Feb 2019) $
#$Revision: 213626 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/29/7122972.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_7122972
loop_
_publ_author_name
'Williams, Neil J.'
'Roy, Santanu'
'Reynolds, Campbell O.'
'Custelcean, Radu'
'Bryantsev, Vyacheslav S.'
'Moyer, Bruce A.'
_publ_section_title
;
 Enhancing selectivity of cation exchange with anion receptors
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00287A
_journal_year                    2019
_chemical_formula_sum            'C58 H89 Cs N4 O'
_chemical_formula_weight         991.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-01-11 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2455(18)
_cell_length_b                   17.5742(12)
_cell_length_c                   12.4359(9)
_cell_measurement_reflns_used    3522
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.16
_cell_volume                     5517.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       single-crystal
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14501
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.8886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_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+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                3522
_reflns_number_total             4390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc00287a2.cif
_cod_data_source_block           cmc21
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_database_code               7122972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, 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'
'-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
Cs1 Cs 0.5000 0.07611(2) 0.25898(4) 0.05206(18) Uani 1 2 d S
O1 O 0.5000 0.2079(3) -0.0107(4) 0.0421(12) Uani 1 2 d S
N1 N 0.5000 0.2619(4) 0.2139(6) 0.0487(16) Uani 1 2 d S
H1 H 0.5000 0.2629 0.1432 0.058 Uiso 1 2 calc SR
C1 C 0.4551(2) 0.2610(3) 0.2759(6) 0.0478(16) Uani 1 1 d .
N2 N 0.40637(17) 0.1551(2) 0.0982(4) 0.0429(10) Uani 1 1 d .
H2 H 0.4317 0.1760 0.0596 0.051 Uiso 1 1 calc R
C2 C 0.4714(3) 0.2551(4) 0.3809(5) 0.0601(17) Uani 1 1 d .
H2A H 0.4492 0.2516 0.4423 0.072 Uiso 1 1 calc R
N3 N 0.5000 0.0487(4) -0.0184(6) 0.0426(17) Uani 1 2 d S
H3 H 0.5000 0.0965 -0.0394 0.051 Uiso 1 2 calc SR
C3 C 0.3996(2) 0.2648(3) 0.2298(4) 0.0510(16) Uani 1 1 d .
C4 C 0.3830(2) 0.1877(3) 0.1889(5) 0.0448(13) Uani 1 1 d .
C5 C 0.3458(2) 0.1374(3) 0.2243(5) 0.0502(14) Uani 1 1 d .
H5 H 0.3233 0.1446 0.2846 0.060 Uiso 1 1 calc R
C6 C 0.3464(2) 0.0730(3) 0.1567(5) 0.0494(14) Uani 1 1 d .
H6 H 0.3248 0.0291 0.1642 0.059 Uiso 1 1 calc R
C7 C 0.3836(2) 0.0849(3) 0.0784(5) 0.0415(13) Uani 1 1 d .
C8 C 0.3999(2) 0.0369(3) -0.0161(5) 0.0467(13) Uani 1 1 d .
C9 C 0.45500(17) 0.0045(4) 0.0011(6) 0.0402(11) Uani 1 1 d .
C10 C 0.4720(3) -0.0652(3) 0.0351(5) 0.0494(15) Uani 1 1 d .
H10 H 0.4500 -0.1066 0.0554 0.059 Uiso 1 1 calc R
C11 C 0.3615(3) 0.2877(4) 0.3206(6) 0.0654(18) Uani 1 1 d .
H11A H 0.3252 0.2896 0.2926 0.098 Uiso 1 1 calc R
H11B H 0.3714 0.3380 0.3481 0.098 Uiso 1 1 calc R
H11C H 0.3635 0.2503 0.3788 0.098 Uiso 1 1 calc R
C12 C 0.3617(2) -0.0306(4) -0.0255(6) 0.0629(17) Uani 1 1 d .
H12A H 0.3642 -0.0619 0.0395 0.094 Uiso 1 1 calc R
H12B H 0.3712 -0.0612 -0.0884 0.094 Uiso 1 1 calc R
H12C H 0.3254 -0.0117 -0.0335 0.094 Uiso 1 1 calc R
C13 C 0.3976(3) 0.3242(3) 0.1374(6) 0.0585(16) Uani 1 1 d .
H13A H 0.4070 0.3745 0.1679 0.070 Uiso 1 1 calc R
H13B H 0.4253 0.3108 0.0845 0.070 Uiso 1 1 calc R
C14 C 0.3465(3) 0.3325(4) 0.0786(6) 0.0706(19) Uani 1 1 d .
H14A H 0.3181 0.3441 0.1310 0.085 Uiso 1 1 calc R
H14B H 0.3377 0.2835 0.0437 0.085 Uiso 1 1 calc R
C15 C 0.3475(4) 0.3940(6) -0.0056(9) 0.103(3) Uani 1 1 d .
H15A H 0.3571 0.4422 0.0307 0.123 Uiso 1 1 calc R
H15B H 0.3766 0.3819 -0.0562 0.123 Uiso 1 1 calc R
C16 C 0.3009(6) 0.4082(6) -0.0686(10) 0.128(5) Uani 1 1 d D
H16A H 0.2709 0.4036 -0.0176 0.154 Uiso 1 1 calc R
H16B H 0.2979 0.3642 -0.1179 0.154 Uiso 1 1 calc R
C19 C 0.3989(2) 0.0839(3) -0.1214(5) 0.0454(13) Uani 1 1 d .
H19A H 0.4271 0.1229 -0.1166 0.054 Uiso 1 1 calc R
H19B H 0.4084 0.0494 -0.1814 0.054 Uiso 1 1 calc R
C20 C 0.3475(3) 0.1239(4) -0.1508(6) 0.0573(15) Uani 1 1 d .
H20A H 0.3202 0.0856 -0.1690 0.069 Uiso 1 1 calc R
H20B H 0.3347 0.1537 -0.0884 0.069 Uiso 1 1 calc R
C33 C 0.5000 0.4344(6) -0.3469(11) 0.069(3) Uani 1 2 d S
C21 C 0.3560(2) 0.1764(4) -0.2455(9) 0.0706(16) Uani 1 1 d .
H21A H 0.3809 0.2168 -0.2228 0.085 Uiso 1 1 calc R
H21B H 0.3738 0.1468 -0.3028 0.085 Uiso 1 1 calc R
C22 C 0.3089(3) 0.2140(4) -0.2940(6) 0.0730(19) Uani 1 1 d .
H22A H 0.2902 0.2427 -0.2370 0.088 Uiso 1 1 calc R
H22B H 0.2844 0.1740 -0.3201 0.088 Uiso 1 1 calc R
C23 C 0.3206(4) 0.2674(6) -0.3856(8) 0.107(3) Uani 1 1 d .
H23A H 0.3445 0.3075 -0.3579 0.129 Uiso 1 1 calc R
H23B H 0.3407 0.2385 -0.4403 0.129 Uiso 1 1 calc R
C24 C 0.2767(4) 0.3053(6) -0.4406(9) 0.124(4) Uani 1 1 d .
H24A H 0.2908 0.3381 -0.4978 0.185 Uiso 1 1 calc R
H24B H 0.2569 0.3364 -0.3890 0.185 Uiso 1 1 calc R
H24C H 0.2532 0.2670 -0.4720 0.185 Uiso 1 1 calc R
C25 C 0.5000 0.2614(4) -0.0898(7) 0.0424(18) Uani 1 2 d S
C26 C 0.5000 0.2381(5) -0.2041(8) 0.058(3) Uani 1 2 d S
H26 H 0.5000 0.1858 -0.2233 0.069 Uiso 1 2 calc SR
C27 C 0.5000 0.2934(6) -0.2818(8) 0.068(3) Uani 1 2 d S
H27 H 0.5000 0.2783 -0.3552 0.082 Uiso 1 2 calc SR
C28 C 0.5000 0.3735(4) -0.2571(9) 0.048(2) Uani 1 2 d S
C29 C 0.5000 0.3950(7) -0.1491(10) 0.071(3) Uani 1 2 d S
H29 H 0.5000 0.4473 -0.1294 0.085 Uiso 1 2 calc SR
C30 C 0.5000 0.3381(5) -0.0703(9) 0.071(3) Uani 1 2 d S
H30 H 0.5000 0.3540 0.0027 0.085 Uiso 1 2 calc SR
C31 C 0.5000 0.5145(6) -0.2932(12) 0.088(4) Uani 1 2 d S
H31A H 0.4886 0.5527 -0.3458 0.132 Uiso 0.50 1 calc PR
H31B H 0.5358 0.5267 -0.2683 0.132 Uiso 0.50 1 calc PR
H31C H 0.4756 0.5145 -0.2319 0.132 Uiso 0.50 1 calc PR
C32 C 0.5489(4) 0.4243(4) -0.4157(8) 0.085(3) Uani 1 1 d .
H32A H 0.5524 0.3707 -0.4364 0.127 Uiso 1 1 calc R
H32B H 0.5803 0.4399 -0.3749 0.127 Uiso 1 1 calc R
H32C H 0.5458 0.4557 -0.4805 0.127 Uiso 1 1 calc R
C17 C 0.2879(8) 0.4793(11) -0.1386(19) 0.226(8) Uiso 1 1 d D
H17A H 0.2524 0.4741 -0.1717 0.271 Uiso 1 1 calc R
H17B H 0.2883 0.5259 -0.0939 0.271 Uiso 1 1 calc R
C18 C 0.3249(8) 0.4832(16) -0.214(2) 0.279(11) Uiso 1 1 d D
H18A H 0.3180 0.5270 -0.2608 0.418 Uiso 1 1 calc R
H18B H 0.3244 0.4364 -0.2570 0.418 Uiso 1 1 calc R
H18C H 0.3598 0.4890 -0.1802 0.418 Uiso 1 1 calc R
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'
Cs Cs -0.3680 2.1192 '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
N2 Cs1 C1 54.63(14) 3_655 3_655
N2 Cs1 C10 117.28(13) 3_655 2_655
C1 Cs1 C10 85.74(16) 3_655 2_655
N2 Cs1 C10 137.63(14) 3_655 4
C1 Cs1 C10 93.32(16) 3_655 4
C10 Cs1 C10 23.2(2) 2_655 4
N2 Cs1 C9 116.37(11) 3_655 2_655
C1 Cs1 C9 102.78(17) 3_655 2_655
C10 Cs1 C9 22.40(14) 2_655 2_655
C10 Cs1 C9 37.40(14) 4 2_655
N2 Cs1 C9 153.45(11) 3_655 4
C1 Cs1 C9 115.70(18) 3_655 4
C10 Cs1 C9 37.40(14) 2_655 4
C10 Cs1 C9 22.40(14) 4 4
C9 Cs1 C9 37.71(15) 2_655 4
N2 Cs1 N3 135.72(7) 3_655 2_655
C1 Cs1 N3 122.51(17) 3_655 2_655
C10 Cs1 N3 36.82(15) 2_655 2_655
C10 Cs1 N3 36.82(15) 4 2_655
C9 Cs1 N3 22.88(11) 2_655 2_655
C9 Cs1 N3 22.88(11) 4 2_655
N2 Cs1 C2 75.43(14) 3_655 3_655
C1 Cs1 C2 22.51(17) 3_655 3_655
C10 Cs1 C2 65.89(15) 2_655 3_655
C10 Cs1 C2 70.91(16) 4 3_655
C9 Cs1 C2 85.74(16) 2_655 3_655
C9 Cs1 C2 93.24(17) 4 3_655
N3 Cs1 C2 102.39(17) 2_655 3_655
N2 Cs1 C9 53.35(13) 3_655 3_655
C1 Cs1 C9 106.14(17) 3_655 3_655
C10 Cs1 C9 141.50(14) 2_655 3_655
C10 Cs1 C9 155.32(14) 4 3_655
C9 Cs1 C9 121.07(8) 2_655 3_655
C9 Cs1 C9 135.92(2) 4 3_655
N3 Cs1 C9 118.52(16) 2_655 3_655
C2 Cs1 C9 128.22(16) 3_655 3_655
N2 Cs1 C4 22.48(11) 3_655 3_655
C1 Cs1 C4 40.74(14) 3_655 3_655
C10 Cs1 C4 95.72(14) 2_655 3_655
C10 Cs1 C4 115.18(14) 4 3_655
C9 Cs1 C4 99.16(12) 2_655 3_655
C9 Cs1 C4 133.01(13) 4 3_655
N3 Cs1 C4 121.37(10) 2_655 3_655
C2 Cs1 C4 57.58(14) 3_655 3_655
C9 Cs1 C4 73.87(13) 3_655 3_655
N2 Cs1 C7 21.93(11) 3_655 3_655
C1 Cs1 C7 74.72(14) 3_655 3_655
C10 Cs1 C7 115.84(14) 2_655 3_655
C10 Cs1 C7 139.06(15) 4 3_655
C9 Cs1 C7 106.25(12) 2_655 3_655
C9 Cs1 C7 142.46(12) 4 3_655
N3 Cs1 C7 120.10(10) 2_655 3_655
C2 Cs1 C7 93.46(14) 3_655 3_655
C9 Cs1 C7 39.62(12) 3_655 3_655
C4 Cs1 C7 35.96(12) 3_655 3_655
N2 Cs1 C10 72.91(13) 3_655 3_655
C1 Cs1 C10 126.86(16) 3_655 3_655
C10 Cs1 C10 130.08(11) 2_655 3_655
C10 Cs1 C10 135.96(7) 4 3_655
C9 Cs1 C10 107.71(15) 2_655 3_655
C9 Cs1 C10 115.12(14) 4 3_655
N3 Cs1 C10 99.70(14) 2_655 3_655
C2 Cs1 C10 148.33(16) 3_655 3_655
C9 Cs1 C10 21.03(14) 3_655 3_655
C4 Cs1 C10 91.48(14) 3_655 3_655
C7 Cs1 C10 55.59(13) 3_655 3_655
C1 N1 C1 111.6(8) 3_655 .
N1 C1 C2 106.7(6) . .
N1 C1 C3 123.5(6) . .
C2 C1 C3 129.8(6) . .
C7 N2 C4 109.5(4) . .
C1 C2 C2 107.5(4) . 3_655
C9 N3 C9 108.7(7) . 3_655
C9 N3 Cs1 77.9(4) . 2_654
C9 N3 Cs1 77.9(4) 3_655 2_654
C4 C3 C1 110.3(4) . .
C4 C3 C11 108.0(5) . .
C1 C3 C11 108.2(5) . .
C4 C3 C13 110.2(5) . .
C1 C3 C13 109.8(5) . .
C11 C3 C13 110.2(5) . .
C5 C4 N2 106.6(5) . .
C5 C4 C3 131.8(5) . .
N2 C4 C3 121.6(5) . .
C4 C5 C6 108.7(5) . .
C7 C6 C5 108.0(5) . .
C6 C7 N2 107.2(5) . .
C6 C7 C8 131.1(5) . .
N2 C7 C8 121.7(5) . .
C7 C8 C9 110.6(5) . .
C7 C8 C12 108.8(5) . .
C9 C8 C12 107.2(5) . .
C7 C8 C19 111.0(5) . .
C9 C8 C19 109.4(5) . .
C12 C8 C19 109.8(5) . .
C10 C9 N3 107.3(5) . .
C10 C9 C8 132.0(5) . .
N3 C9 C8 120.8(6) . .
C10 C9 Cs1 78.6(4) . 2_654
N3 C9 Cs1 79.2(4) . 2_654
C8 C9 Cs1 109.1(4) . 2_654
C9 C10 C10 108.3(4) . 3_655
C9 C10 Cs1 79.0(4) . 2_654
C10 C10 Cs1 78.39(11) 3_655 2_654
C14 C13 C3 117.2(6) . .
C13 C14 C15 113.4(7) . .
C16 C15 C14 119.3(9) . .
C15 C16 C17 128.0(13) . .
C20 C19 C8 117.6(5) . .
C21 C20 C19 110.4(5) . .
C32 C33 C32 109.4(12) 3_655 .
C32 C33 C28 109.1(5) 3_655 .
C32 C33 C28 109.1(5) . .
C32 C33 C31 110.4(6) 3_655 .
C32 C33 C31 110.4(6) . .
C28 C33 C31 108.4(10) . .
C22 C21 C20 118.3(6) . .
C21 C22 C23 115.2(7) . .
C24 C23 C22 119.3(8) . .
O1 C25 C30 123.5(8) . .
O1 C25 C26 120.2(6) . .
C30 C25 C26 116.3(8) . .
C27 C26 C25 118.7(8) . .
C26 C27 C28 122.8(9) . .
C29 C28 C27 118.1(9) . .
C29 C28 C33 120.5(8) . .
C27 C28 C33 121.4(9) . .
C28 C29 C30 118.7(10) . .
C25 C30 C29 125.4(11) . .
C18 C17 C16 106.8(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 N2 3.393(4) 3_655
Cs1 C1 3.448(5) 3_655
Cs1 C10 3.511(7) 2_655
Cs1 C10 3.511(7) 4
Cs1 C9 3.515(8) 2_655
Cs1 C9 3.515(8) 4
Cs1 N3 3.532(8) 2_655
Cs1 C2 3.565(6) 3_655
Cs1 C9 3.628(8) 3_655
Cs1 C4 3.652(5) 3_655
Cs1 C7 3.702(6) 3_655
Cs1 C10 3.797(6) 3_655
O1 C25 1.361(9) .
N1 C1 1.371(7) 3_655
N1 C1 1.371(7) .
C1 C2 1.373(10) .
C1 C3 1.515(8) .
N2 C7 1.383(7) .
N2 C4 1.396(7) .
C2 C2 1.443(14) 3_655
N3 C9 1.398(7) .
N3 C9 1.398(7) 3_655
N3 Cs1 3.532(8) 2_654
C3 C4 1.506(8) .
C3 C11 1.537(8) .
C3 C13 1.554(9) .
C4 C5 1.362(8) .
C5 C6 1.411(9) .
C6 C7 1.368(9) .
C7 C8 1.504(8) .
C8 C9 1.519(8) .
C8 C12 1.532(8) .
C8 C19 1.548(8) .
C9 C10 1.365(9) .
C9 Cs1 3.515(8) 2_654
C10 C10 1.413(14) 3_655
C10 Cs1 3.511(7) 2_654
C13 C14 1.490(9) .
C14 C15 1.505(11) .
C15 C16 1.437(15) .
C16 C17 1.558(16) .
C19 C20 1.521(9) .
C20 C21 1.512(11) .
C33 C32 1.513(12) 3_655
C33 C32 1.513(12) .
C33 C28 1.547(14) .
C33 C31 1.558(17) .
C21 C22 1.488(9) .
C22 C23 1.506(11) .
C23 C24 1.462(13) .
C25 C30 1.370(12) .
C25 C26 1.479(12) .
C26 C27 1.371(12) .
C27 C28 1.441(14) .
C28 C29 1.395(17) .
C29 C30 1.400(16) .
C17 C18 1.327(17) .
