#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206211.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_7206211
loop_
_publ_author_name
'Jing, Wang'
'Ren, Zhi-Gang'
'Dai, Ming'
'Chen, Yang'
'Lang, Jian-Ping'
_publ_section_title
;
 Novel Zn and Cd coordination polymers of
 1,1′-(1,6-hexanediyl)bis-1H-benzimidazole: solvothermal
 synthesis, crystal structures and photoluminescence properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5111
_journal_paper_doi               10.1039/c1ce05156c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C20 H22 Br2 N4 Zn'
_chemical_formula_sum            'C20 H22 Br2 N4 Zn'
_chemical_formula_weight         543.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.64(3)
_cell_angle_beta                 105.75(3)
_cell_angle_gamma                98.64(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2071(18)
_cell_length_b                   10.196(2)
_cell_length_c                   12.285(3)
_cell_measurement_reflns_used    4420
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4391
_cell_measurement_theta_min      3.1100
_cell_volume                     1055.7(5)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC,2004)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8151
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.960
_exptl_absorpt_correction_T_max  0.6369
_exptl_absorpt_correction_T_min  0.2416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3657
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0863
_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)+(0.1125P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                2015
_reflns_number_total             3657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05156c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1055.8(4)
_cod_database_code               7206211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.80820(15) 0.71560(15) 0.73267(12) 0.0688(5) Uani 1 1 d . . .
Br1 Br 1.05626(13) 0.84844(14) 0.85865(11) 0.0773(5) Uani 1 1 d . . .
Br2 Br 0.70124(19) 0.78592(17) 0.56199(12) 0.0928(5) Uani 1 1 d . . .
N1 N 0.8182(11) 0.5167(11) 0.6668(9) 0.074(3) Uani 1 1 d . A .
N2 N 0.8455(11) 0.3392(12) 0.5426(9) 0.078(3) Uani 1 1 d . . .
N3 N 0.6024(13) -0.2284(13) -0.0020(11) 0.099(4) Uani 1 1 d . . .
N4 N 0.6786(10) -0.2847(10) -0.1587(8) 0.065(2) Uani 1 1 d . . .
C1 C 0.8169(13) 0.4633(15) 0.5585(11) 0.075(3) Uani 1 1 d . A .
H1 H 0.7975 0.5089 0.4992 0.090 Uiso 1 1 calc R . .
C2 C 0.8664(12) 0.3056(13) 0.6485(13) 0.074(3) Uani 1 1 d U A .
C3 C 0.9035(15) 0.1895(15) 0.6811(15) 0.095(4) Uani 1 1 d U . .
H3 H 0.9205 0.1153 0.6290 0.114 Uiso 1 1 calc R A .
C4 C 0.9138(15) 0.1913(16) 0.7971(16) 0.095(4) Uani 1 1 d U A .
H4 H 0.9344 0.1135 0.8225 0.114 Uiso 1 1 calc R . .
C5 C 0.8956(14) 0.2995(16) 0.8750(14) 0.089(3) Uani 1 1 d U . .
H5 H 0.9054 0.2962 0.9525 0.106 Uiso 1 1 calc R A .
C6 C 0.8622(14) 0.4161(15) 0.8399(12) 0.081(3) Uani 1 1 d U A .
H6 H 0.8498 0.4919 0.8931 0.098 Uiso 1 1 calc R . .
C7 C 0.8482(12) 0.4172(13) 0.7274(11) 0.067(3) Uani 1 1 d U . .
C8 C 0.858(3) 0.270(3) 0.424(2) 0.103(8) Uani 0.74(2) 1 d PU A 1
H8A H 0.9337 0.2126 0.4339 0.123 Uiso 0.74(2) 1 calc PR A 1
H8B H 0.8944 0.3413 0.3886 0.123 Uiso 0.74(2) 1 calc PR A 1
C9 C 0.692(2) 0.177(2) 0.3361(18) 0.085(6) Uani 0.74(2) 1 d PU A 1
H9A H 0.6128 0.2295 0.3424 0.102 Uiso 0.74(2) 1 calc PR A 1
H9B H 0.6955 0.1605 0.2553 0.102 Uiso 0.74(2) 1 calc PR A 1
C10 C 0.6438(19) 0.043(2) 0.3563(15) 0.071(5) Uani 0.74(2) 1 d PU A 1
H10A H 0.6296 0.0576 0.4339 0.085 Uiso 0.74(2) 1 calc PR A 1
H10B H 0.7245 -0.0091 0.3548 0.085 Uiso 0.74(2) 1 calc PR A 1
C11 C 0.493(3) -0.038(3) 0.262(3) 0.082(7) Uani 0.74(2) 1 d PU A 1
H11A H 0.4158 0.0183 0.2636 0.099 Uiso 0.74(2) 1 calc PR A 1
H11B H 0.4578 -0.1207 0.2841 0.099 Uiso 0.74(2) 1 calc PR A 1
C12 C 0.497(2) -0.083(2) 0.1327(18) 0.080(5) Uani 0.74(2) 1 d PU A 1
H12A H 0.3964 -0.1394 0.0809 0.096 Uiso 0.74(2) 1 calc PR A 1
H12B H 0.5206 -0.0014 0.1052 0.096 Uiso 0.74(2) 1 calc PR A 1
C13 C 0.6242(19) -0.1671(17) 0.1295(16) 0.064(4) Uani 0.74(2) 1 d PU A 1
H13A H 0.7276 -0.1073 0.1696 0.077 Uiso 0.74(2) 1 calc PR A 1
H13B H 0.6113 -0.2407 0.1681 0.077 Uiso 0.74(2) 1 calc PR A 1
C8A C 0.846(8) 0.219(8) 0.449(5) 0.083(15) Uani 0.26(2) 1 d PU A 2
H8A1 H 0.8309 0.2604 0.3826 0.100 Uiso 0.26(2) 1 calc PR A 2
H8A2 H 0.9572 0.2204 0.4728 0.100 Uiso 0.26(2) 1 calc PR A 2
C9A C 0.789(5) 0.082(6) 0.387(4) 0.080(13) Uani 0.26(2) 1 d PU A 2
H9A1 H 0.7889 0.0199 0.4379 0.097 Uiso 0.26(2) 1 calc PR A 2
H9A2 H 0.8379 0.0505 0.3278 0.097 Uiso 0.26(2) 1 calc PR A 2
C10A C 0.616(7) 0.114(7) 0.332(6) 0.087(14) Uani 0.26(2) 1 d PU A 2
H10C H 0.6118 0.1599 0.2692 0.105 Uiso 0.26(2) 1 calc PR A 2
H10D H 0.5785 0.1651 0.3919 0.105 Uiso 0.26(2) 1 calc PR A 2
C11A C 0.520(9) -0.069(9) 0.277(8) 0.066(13) Uani 0.26(2) 1 d PU A 2
H11C H 0.5545 -0.1146 0.3381 0.079 Uiso 0.26(2) 1 calc PR A 2
H11D H 0.4078 -0.0773 0.2596 0.079 Uiso 0.26(2) 1 calc PR A 2
C12A C 0.548(6) -0.137(6) 0.175(5) 0.079(12) Uani 0.26(2) 1 d PU A 2
H12C H 0.6505 -0.1547 0.2073 0.094 Uiso 0.26(2) 1 calc PR A 2
H12D H 0.4764 -0.2265 0.1519 0.094 Uiso 0.26(2) 1 calc PR A 2
C13A C 0.553(6) -0.121(7) 0.068(5) 0.082(14) Uani 0.26(2) 1 d PU A 2
H13C H 0.6231 -0.0322 0.0816 0.099 Uiso 0.26(2) 1 calc PR A 2
H13D H 0.4494 -0.1155 0.0231 0.099 Uiso 0.26(2) 1 calc PR A 2
C14 C 0.7113(14) -0.2008(15) -0.0498(12) 0.085(4) Uani 1 1 d . A .
H14 H 0.8015 -0.1307 -0.0122 0.102 Uiso 1 1 calc R . .
C15 C 0.4883(14) -0.3399(13) -0.0796(11) 0.075(3) Uani 1 1 d . A .
C16 C 0.3543(15) -0.4125(15) -0.0729(14) 0.097(5) Uani 1 1 d . . .
H16 H 0.3231 -0.3898 -0.0056 0.116 Uiso 1 1 calc R A .
C17 C 0.2683(14) -0.5189(15) -0.1684(12) 0.086(4) Uani 1 1 d . A .
H17 H 0.1737 -0.5681 -0.1677 0.103 Uiso 1 1 calc R . .
C18 C 0.3158(13) -0.5570(14) -0.2664(10) 0.078(4) Uani 1 1 d . . .
H18 H 0.2540 -0.6319 -0.3300 0.094 Uiso 1 1 calc R A .
C19 C 0.4533(13) -0.4859(14) -0.2718(11) 0.075(3) Uani 1 1 d . A .
H19 H 0.4877 -0.5124 -0.3369 0.089 Uiso 1 1 calc R . .
C20 C 0.5373(13) -0.3747(13) -0.1774(10) 0.066(3) Uani 1 1 d . A .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N4 Zn1 N1 107.7(4) 1_566 . ?
N4 Zn1 Br2 115.1(3) 1_566 . ?
N1 Zn1 Br2 103.4(3) . . ?
N4 Zn1 Br1 103.7(3) 1_566 . ?
N1 Zn1 Br1 110.8(3) . . ?
Br2 Zn1 Br1 115.97(8) . . ?
C1 N1 C7 106.5(11) . . ?
C1 N1 Zn1 124.7(9) . . ?
C7 N1 Zn1 128.3(8) . . ?
C1 N2 C2 107.3(10) . . ?
C1 N2 C8A 142(3) . . ?
C2 N2 C8A 111(3) . . ?
C1 N2 C8 117.7(15) . . ?
C2 N2 C8 134.9(16) . . ?
C8A N2 C8 26(2) . . ?
C14 N3 C15 108.9(11) . . ?
C14 N3 C13A 122(2) . . ?
C15 N3 C13A 117(2) . . ?
C14 N3 C13 122.8(12) . . ?
C15 N3 C13 126.8(10) . . ?
C13A N3 C13 43(2) . . ?
C14 N4 C20 104.5(9) . . ?
C14 N4 Zn1 127.4(8) . 1_544 ?
C20 N4 Zn1 128.0(8) . 1_544 ?
N2 C1 N1 112.7(12) . . ?
N2 C1 H1 123.6 . . ?
N1 C1 H1 123.6 . . ?
C7 C2 N2 106.7(11) . . ?
C7 C2 C3 122.1(14) . . ?
N2 C2 C3 131.1(13) . . ?
C2 C3 C4 115.0(14) . . ?
C2 C3 H3 122.5 . . ?
C4 C3 H3 122.5 . . ?
C5 C4 C3 123.4(14) . . ?
C5 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
C4 C5 C6 119.9(14) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 118.5(13) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C2 121.0(13) . . ?
C6 C7 N1 132.2(12) . . ?
C2 C7 N1 106.8(11) . . ?
N2 C8 C9 111.0(16) . . ?
N2 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 116.2(19) . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 C11 110(2) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 117(2) . . ?
C10 C11 H11A 108.0 . . ?
C12 C11 H11A 108.0 . . ?
C10 C11 H11B 108.0 . . ?
C12 C11 H11B 108.0 . . ?
H11A C11 H11B 107.3 . . ?
C13 C12 C11 108.9(18) . . ?
C13 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13 C12 105.7(15) . . ?
N3 C13 H13A 110.6 . . ?
C12 C13 H13A 110.6 . . ?
N3 C13 H13B 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C9A C8A N2 149(5) . . ?
C9A C8A H8A1 99.4 . . ?
N2 C8A H8A1 99.4 . . ?
C9A C8A H8A2 99.4 . . ?
N2 C8A H8A2 99.4 . . ?
H8A1 C8A H8A2 104.0 . . ?
C8A C9A C10A 90(5) . . ?
C8A C9A H9A1 113.6 . . ?
C10A C9A H9A1 113.6 . . ?
C8A C9A H9A2 113.6 . . ?
C10A C9A H9A2 113.6 . . ?
H9A1 C9A H9A2 110.9 . . ?
C9A C10A C11A 93(5) . . ?
C9A C10A H10C 113.0 . . ?
C11A C10A H10C 113.0 . . ?
C9A C10A H10D 113.0 . . ?
C11A C10A H10D 113.0 . . ?
H10C C10A H10D 110.4 . . ?
C12A C11A C10A 113(6) . . ?
C12A C11A H11C 108.9 . . ?
C10A C11A H11C 108.9 . . ?
C12A C11A H11D 108.9 . . ?
C10A C11A H11D 108.9 . . ?
H11C C11A H11D 107.7 . . ?
C13A C12A C11A 141(8) . . ?
C13A C12A H12C 101.8 . . ?
C11A C12A H12C 101.8 . . ?
C13A C12A H12D 101.8 . . ?
C11A C12A H12D 101.8 . . ?
H12C C12A H12D 104.7 . . ?
C12A C13A N3 115(6) . . ?
C12A C13A H13C 108.4 . . ?
N3 C13A H13C 108.4 . . ?
C12A C13A H13D 108.4 . . ?
N3 C13A H13D 108.4 . . ?
H13C C13A H13D 107.5 . . ?
N3 C14 N4 112.3(12) . . ?
N3 C14 H14 123.8 . . ?
N4 C14 H14 123.8 . . ?
C16 C15 N3 133.0(12) . . ?
C16 C15 C20 122.0(13) . . ?
N3 C15 C20 105.0(10) . . ?
C17 C16 C15 116.9(13) . . ?
C17 C16 H16 121.5 . . ?
C15 C16 H16 121.5 . . ?
C16 C17 C18 122.2(12) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C19 C18 C17 120.8(12) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 117.2(11) . . ?
C20 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
C19 C20 C15 120.9(11) . . ?
C19 C20 N4 129.7(11) . . ?
C15 C20 N4 109.4(11) . . ?
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
Zn1 N4 2.018(8) 1_566 ?
Zn1 N1 2.038(11) . ?
Zn1 Br2 2.373(2) . ?
Zn1 Br1 2.383(2) . ?
N1 C1 1.318(15) . ?
N1 C7 1.401(15) . ?
N2 C1 1.315(16) . ?
N2 C2 1.389(17) . ?
N2 C8A 1.49(7) . ?
N2 C8 1.52(3) . ?
N3 C14 1.318(15) . ?
N3 C15 1.389(16) . ?
N3 C13A 1.45(6) . ?
N3 C13 1.54(2) . ?
N4 C14 1.347(15) . ?
N4 C20 1.404(14) . ?
N4 Zn1 2.018(8) 1_544 ?
C1 H1 0.9400 . ?
C2 C7 1.388(17) . ?
C2 C3 1.390(18) . ?
C3 C4 1.40(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.358(19) . ?
C4 H4 0.9400 . ?
C5 C6 1.398(18) . ?
C5 H5 0.9400 . ?
C6 C7 1.356(16) . ?
C6 H6 0.9400 . ?
C8 C9 1.62(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.46(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.52(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.57(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.55(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C8A C9A 1.38(8) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C9A C10A 1.66(9) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C10A C11A 1.83(11) . ?
C10A H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C11A C12A 1.40(9) . ?
C11A H11C 0.9800 . ?
C11A H11D 0.9800 . ?
C12A C13A 1.36(8) . ?
C12A H12C 0.9800 . ?
C12A H12D 0.9800 . ?
C13A H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C14 H14 0.9400 . ?
C15 C16 1.373(16) . ?
C15 C20 1.389(15) . ?
C16 C17 1.364(18) . ?
C16 H16 0.9400 . ?
C17 C18 1.388(16) . ?
C17 H17 0.9400 . ?
C18 C19 1.387(15) . ?
C18 H18 0.9400 . ?
C19 C20 1.379(16) . ?
C19 H19 0.9400 . ?
