#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004741.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004741
loop_
_publ_author_name
'Billing, D. G.'
'Boeyens, J. C. A.'
'Cook, L. M.'
'Lai, L.-L.'
'Reid, D. H.'
_publ_section_title
5,6,7,8-Tetrahydro-2,3-diphenyl-2aλ⁴-thia-2,3,4a,8a-tetraazacyclopent[cd]azulene-1[2H],4[3H]-diselone
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              970
_journal_page_last               973
_journal_paper_doi               10.1107/S0108270195012637
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C19 H18 N4 S Se2'
_chemical_formula_weight         492.35
_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_type_scat_source           IntTabC
_cell_angle_alpha                89.11(4)
_cell_angle_beta                 88.27(4)
_cell_angle_gamma                86.79(4)
_cell_formula_units_Z            4
_cell_length_a                   9.395(7)
_cell_length_b                   14.373(8)
_cell_length_c                   14.530(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1957.9(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9942
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        random
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.894
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type
'ABSORB (Xtal3.2; Hall, Flack & Stewart, 1992)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       Tabular
_exptl_crystal_size_max          1.1
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8411
_refine_ls_R_factor_obs          0.0791
_refine_ls_shift/esd_max         0.413
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fₒ²) + (0.0610P)²], P = [(Fₒ²) + 2Fc²]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1052
_reflns_number_observed          5641
_reflns_number_total             8411
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            hr1038.cif
_cod_data_source_block           hr1038a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/[\s^2^(F~o~^2^) +
(0.0610P)^2^], P = [(F~o~^2^) + 2F~c~^2^]/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[\s^2^(F~o~^2^) + (0.0610P)^2^], P =
[(F~o~^2^) + 2F~c~^2^]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1958(2)
_cod_original_formula_sum        'C19 H18 N4 S1 Se2'
_cod_database_code               2004741
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Se(1A) .18690(10) .84890(10) 1.02610(10) .0660(10)
Se(2A) .20190(10) .71060(10) .48820(10) .0530(10)
S(1A) .41210(10) .76270(10) .75860(10) .0380(10)
N(1A) .3838(3) .7999(2) .8830(2) .0420(10)
N(2A) .1611(3) .8053(2) .8357(2) .0370(10)
N(3A) .1674(3) .7670(2) .6760(2) .0360(10)
N(4A) .3914(3) .7289(2) .6333(2) .0400(10)
C(1A) .2516(3) .8161(2) .9108(2) .0390(10)
C(2A) .2297(3) .7794(2) .7566(2) .0340(10)
C(3A) .2622(3) .7359(2) .6030(2) .0360(10)
C(4A) .0039(4) .8162(3) .8494(3) .0570(10)
C(5A) -.0698(4) .7343(3) .8149(3) .0610(10)
C(6A) -.0844(4) .7332(3) .7131(3) .0580(10)
C(7A) .0157(4) .7924(3) .6604(2) .0540(10)
C(8A) .5068(3) .8038(2) .9377(2) .0390(10)
C(9A) .5648(4) .7226(3) .9762(2) .0470(10)
C(10A) .6879(4) .7253(3) 1.0253(3) .0590(10)
C(11A) .7510(4) .8070(4) 1.0359(3) .0630(10)
C(12A) .6960(5) .8862(3) .9975(3) .0690(10)
C(13A) .5718(4) .8860(3) .9470(3) .0570(10)
C(14A) .5180(3) .6976(2) .5832(2) .0390(10)
C(15A) .5566(5) .6054(3) .5810(3) .0630(10)
C(16A) .6883(5) .5758(4) .5410(3) .0780(10)
C(17A) .7760(4) .6388(4) .5048(3) .0740(10)
C(18A) .7367(4) .7305(4) .5058(3) .0680(10)
C(19A) .6064(4) .7612(3) .5457(3) .0540(10)
Se(1B) .31130(10) .47310(10) .15850(10) .0630(10)
Se(2B) .28000(10) 1.01400(10) .30030(10) .0530(10)
S(1B) .07610(10) .74090(10) .25160(10) .0350(10)
N(1B) .1081(3) .6151(2) .2143(2) .0410(10)
N(2B) .3290(3) .6604(2) .2179(2) .0360(10)
N(3B) .3183(3) .8221(2) .2525(2) .0340(10)
N(4B) .0938(3) .8682(2) .2823(2) .0370(10)
C(1B) .2415(3) .5869(2) .1990(2) .0390(10)
C(2B) .2580(3) .7411(2) .2402(2) .0330(10)
C(3B) .2223(3) .8975(2) .2782(2) .0360(10)
C(4B) .4847(3) .6397(2) .2276(3) .0480(10)
C(5B) .5443(4) .6893(3) .3082(3) .0500(10)
C(6B) .5730(4) .7902(2) .2866(3) .0500(10)
C(7B) .4665(3) .8360(2) .2219(2) .0430(10)
C(8B) -.0112(3) .5595(2) .2035(3) .0440(10)
C(9B) -.0797(4) .5259(3) .2805(3) .0670(10)
C(10B) -0.1995(5) .4770(3) .2714(5) .095(2)
C(11B) -0.2516(5) .4608(3) .1883(6) .101(2)
C(12B) -0.1820(6) .4946(3) .1110(5) .093(2)
C(13B) -.0629(4) .5446(3) .1192(3) .0660(10)
C(14B) -.0326(3) .9229(2) .3072(2) .0370(10)
C(15B) -.0677(4) .9386(3) .3993(3) .0500(10)
C(16B) -0.1971(5) .9857(3) .4215(3) .0650(10)
C(17B) -0.2890(4) 1.0136(3) .3539(4) .0620(10)
C(18B) -0.2536(4) .9965(3) .2633(3) .0630(10)
C(19B) -0.1238(4) .9515(2) .2391(3) .0490(10)
H(4A1) -.0312(4) .8722(3) .8173(3) .068
H(4A2) -.0191(4) .8238(3) .9145(3) .068
H(5A1) -.0172(4) .6776(3) .8339(3) .073
H(5A2) -0.1642(4) .7339(3) .8439(3) .073
H(6A1) -0.1813(4) .7539(3) .6988(3) .070
H(6A2) -.0691(4) .6694(3) .6925(3) .070
H(7A1) -.0017(4) .7875(3) .5952(2) .064
H(7A2) -.0044(4) .8569(3) .6773(2) .064
H(9A) .5215(4) .6666(3) .9692(2) .057
H(10A) .7279(4) .6708(3) 1.0513(3) .071
H(11A) .8332(4) .8082(4) 1.0699(3) .075
H(12A) .7408(5) .9416(3) 1.0047(3) .083
H(13A) .5338(4) .9407(3) .9202(3) .068
H(15A) .4958(5) .5620(3) .6059(3) .076
H(16A) .7155(5) .5127(4) .5394(3) .093
H(17A) .8641(4) .6190(4) .4790(3) .088
H(18A) .7970(4) .7734(4) .4796(3) .082
H(19A) .5797(4) .8245(3) .5468(2) .065
H(4B1) .5343(3) .6583(2) .1714(3) .055(11)
H(4B2) .5026(3) .5730(2) .2358(3) .096(16)
H(5B1) .6325(4) .6565(3) .3261(3) .060
H(5B2) .4773(4) .6869(3) .3602(3) .060
H(6B1) .5702(4) .8247(2) .3436(3) .061
H(6B2) .6681(4) .7932(2) .2592(3) .061
H(7B1) .4809(3) .9022(2) .2178(2) .051
H(7B2) .4829(3) .8103(2) .1609(2) .051
H(9B) -.0452(4) .5362(3) .3386(3) .080
H(10B) -0.2458(5) .4546(3) .3239(5) .114
H(11B) -0.3329(5) .4274(3) .1831(6) .121
H(12B) -0.2159(6) .4834(3) .0530(5) .112
H(13B) -.0177(4) .5684(3) .0668(3) .079
H(15B) -.0061(4) .9180(3) .4451(3) .060
H(16B) -0.2213(5) .9985(3) .4827(3) .078
H(17B) -0.3760(4) 1.0443(3) .3694(4) .075
H(18B) -0.3170(4) 1.0152(3) .2178(3) .075
H(19B) -.0989(4) .9408(2) .1775(3) .059
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2A) S(1A) N(1A) 83.10(10) yes
C(2A) S(1A) N(4A) 83.00(10) yes
N(1A) S(1A) N(4A) 166.10(10) yes
C(1A) N(1A) S(1A) 116.0(2) yes
C(2A) N(2A) C(1A) 114.5(3) yes
C(2A) N(3A) C(3A) 114.8(3) yes
C(3A) N(4A) S(1A) 116.0(2) yes
C(14A) N(4A) S(1A) 117.1(2) yes
N(1A) C(1A) N(2A) 109.0(3) yes
N(1A) C(1A) Se(1A) 127.3(2) yes
N(2A) C(1A) Se(1A) 123.7(2) yes
N(3A) C(2A) N(2A) 125.4(3) yes
N(3A) C(2A) S(1A) 117.2(2) yes
N(2A) C(2A) S(1A) 117.3(2) yes
N(4A) C(3A) N(3A) 108.7(3) yes
N(4A) C(3A) Se(2A) 128.3(2) yes
N(3A) C(3A) Se(2A) 122.9(2) yes
C(2B) S(1B) N(1B) 82.90(10) yes
C(2B) S(1B) N(4B) 82.80(10) yes
N(1B) S(1B) N(4B) 165.60(10) yes
C(1B) N(1B) S(1B) 115.9(2) yes
C(2B) N(2B) C(1B) 114.7(3) yes
C(2B) N(3B) C(3B) 115.0(3) yes
C(3B) N(4B) S(1B) 116.1(2) yes
N(1B) C(1B) N(2B) 108.8(3) yes
N(1B) C(1B) Se(1B) 127.9(2) yes
N(2B) C(1B) Se(1B) 123.3(2) yes
N(3B) C(2B) N(2B) 125.0(3) yes
N(3B) C(2B) S(1B) 117.4(2) yes
N(2B) C(2B) S(1B) 117.5(2) yes
N(4B) C(3B) N(3B) 108.6(3) yes
N(4B) C(3B) Se(2B) 128.5(2) yes
N(3B) C(3B) Se(2B) 122.9(2) yes
C(1A) N(1A) C(8A) 126.3(3) no
C(8A) N(1A) S(1A) 117.7(2) no
C(2A) N(2A) C(4A) 125.1(3) no
C(1A) N(2A) C(4A) 120.2(3) no
C(2A) N(3A) C(7A) 123.2(3) no
C(3A) N(3A) C(7A) 121.7(3) no
C(3A) N(4A) C(14A) 126.9(3) no
N(2A) C(4A) C(5A) 112.3(3) no
N(2A) C(4A) H(4A1) 109.1(2) no
C(5A) C(4A) H(4A1) 109.1(2) no
N(2A) C(4A) H(4A2) 109.1(2) no
C(5A) C(4A) H(4A2) 109.1(2) no
H(4A1) C(4A) H(4A2) 107.9 no
C(6A) C(5A) C(4A) 114.5(3) no
C(6A) C(5A) H(5A1) 108.6(2) no
C(4A) C(5A) H(5A1) 108.6(2) no
C(6A) C(5A) H(5A2) 108.6(2) no
C(4A) C(5A) H(5A2) 108.6(2) no
H(5A1) C(5A) H(5A2) 107.6 no
C(5A) C(6A) C(7A) 114.6(3) no
C(5A) C(6A) H(6A1) 108.6(2) no
C(7A) C(6A) H(6A1) 108.6(2) no
C(5A) C(6A) H(6A2) 108.6(2) no
C(7A) C(6A) H(6A2) 108.6(2) no
H(6A1) C(6A) H(6A2) 107.6 no
N(3A) C(7A) C(6A) 113.8(3) no
N(3A) C(7A) H(7A1) 108.8(2) no
C(6A) C(7A) H(7A1) 108.8(2) no
N(3A) C(7A) H(7A2) 108.8(2) no
C(6A) C(7A) H(7A2) 108.8(2) no
H(7A1) C(7A) H(7A2) 107.7 no
C(13A) C(8A) C(9A) 120.3(3) no
C(13A) C(8A) N(1A) 120.5(3) no
C(9A) C(8A) N(1A) 119.1(3) no
C(10A) C(9A) C(8A) 119.2(4) no
C(10A) C(9A) H(9A) 120.4(2) no
C(8A) C(9A) H(9A) 120.4(2) no
C(11A) C(9A) C(9A) 120.5(4) no
C(11A) C(10A) H(10A) 119.8(3) no
C(9A) C(10A) H(10A) 119.8(2) no
C(12A) C(11A) C(10A) 120.6(4) no
C(12A) C(11A) H(11A) 119.7(3) no
C(10A) C(11A) H(11A) 119.7(3) no
C(11A) C(12A) C(13A) 120.5(4) no
C(11A) C(12A) H(12A) 119.8(3) no
C(13A) C(12A) H(12A) 119.8(3) no
C(8A) C(13A) C(12A) 118.9(4) no
C(8A) C(13A) H(13A) 120.6(2) no
C(12A) C(13A) H(13A) 120.6(3) no
C(15A) C(14A) C(19A) 120.3(3) no
C(15A) C(14A) N(4A) 119.7(3) no
C(19A) C(14A) N(4A) 119.8(3) no
C(14A) C(15A) C(16A) 119.5(4) no
C(14A) C(15A) H(15A) 120.2(2) no
C(16A) C(15A) H(15A) 120.2(3) no
C(17A) C(16A) C(15A) 120.1(4) no
C(17A) C(16A) H(16A) 119.9(3) no
C(15A) C(16A) H(16A) 119.9(3) no
C(18A) C(17A) C(16A) 120.3(4) no
C(18A) C(17A) H(17A) 119.8(3) no
C(16A) C(17A) H(17A) 119.8(3) no
C(17A) C(18A) C(19A) 120.4(4) no
C(17A) C(18A) H(18A) 119.8(3) no
C(19A) C(18A) H(18A) 119.8(3) no
C(14A) C(19A) C(18A) 119.4(4) no
C(14A) C(19A) H(19A) 120.3(2) no
C(18A) C(19A) H(19A) 120.3(3) no
C(1B) N(1B) C(8B) 125.0(3) no
C(8B) N(1B) S(1B) 119.2(2) no
C(2B) N(2B) C(4B) 125.4(3) no
C(1B) N(2B) C(4B) 119.0(3) no
C(2B) N(3B) C(7B) 121.5(3) no
C(3B) N(3B) C(7B) 122.1(3) no
C(3B) N(4B) C(14B) 125.7(3) no
C(14B) N(4B) S(1B) 118.2(2) no
N(2B) C(4B) C(5B) 112.7(3) no
N(2B) C(4B) H(4B1) 109.1(2) no
C(5B) C(4B) H(4B1) 109.1(2) no
N(2B) C(4B) H(4B2) 109.1(2) no
C(5B) C(4B) H(4B2) 109.1(2) no
H(4B1) C(4B) H(4B2) 107.8 no
C(4B) C(5B) C(6B) 113.0(3) no
C(4B) C(5B) H(5B1) 109.0(2) no
C(6B) C(5B) H(5B1) 109.0(2) no
C(4B) C(5B) H(5B2) 109.0(2) no
C(6B) C(5B) H(5B2) 109.0(2) no
H(5B1) C(5B) H(5B2) 107.8 no
C(7B) C(6B) C(5B) 112.7(3) no
C(7B) C(6B) H(6B1) 109.0(2) no
C(5B) C(6B) H(6B1) 109.0(2) no
C(7B) C(6B) H(6B2) 109.0(2) no
C(5B) C(6B) H(6B2) 109.0(2) no
H(6B1) C(6B) H(6B2) 107.8 no
N(3B) C(7B) C(6B) 112.1(3) no
N(3B) C(7B) H(7B1) 109.2(2) no
C(6B) C(7B) H(7B1) 109.2(2) no
N(3B) C(7B) H(7B2) 109.2(2) no
C(6B) C(7B) H(7B2) 109.2(2) no
H(7B1) C(7B) H(7B2) 107.9 no
C(13B) C(8B) C(9B) 119.8(4) no
C(13B) C(8B) N(1B) 121.2(3) no
C(9B) C(8B) N(1B) 118.9(4) no
C(8B) C(9B) C(10B) 119.5(5) no
C(8B) C(9B) H(9B) 120.3(2) no
C(10B) C(9B) H(9B) 120.3(4) no
C(11B) C(10B) C(9B) 121.6(5) no
C(11B) C(10B) H(10B) 119.2(3) no
C(9B) C(10B) H(10B) 119.2(4) no
C(10B) C(11B) C(12B) 118.6(5) no
C(10B) C(11B) H(11B) 120.7(3) no
C(12B) C(11B) H(11B) 120.7(3) no
C(13B) C(12B) C(11B) 120.4(5) no
C(13B) C(12B) H(12B) 119.8(4) no
C(11B) C(12B) H(12B) 119.8(3) no
C(8B) C(13B) C(12B) 120.1(5) no
C(8B) C(13B) H(13B) 120.0(2) no
C(12B) C(13B) H(13B) 120.0(4) no
C(19B) C(14B) C(15B) 121.3(3) no
C(19B) C(14B) N(4B) 118.5(3) no
C(15B) C(14B) N(4B) 120.0(3) no
C(14B) C(15B) C(16B) 118.5(4) no
C(14B) C(15B) H(15B) 120.7(2) no
C(16B) C(15B) H(15B) 120.7(3) no
C(17B) C(16B) C(15B) 120.4(4) no
C(17B) C(16B) H(16B) 119.8(3) no
C(15B) C(16B) H(16B) 119.8(3) no
C(16B) C(17B) C(18B) 120.3(4) no
C(16B) C(17B) H(17B) 119.8(3) no
C(18B) C(17B) H(17B) 119.8(2) no
C(17B) C(18B) C(19B) 120.4(4) no
C(17B) C(18B) H(18B) 119.8(2) no
C(19B) C(18B) H(18B) 119.8(3) no
C(14B) C(19B) C(18B) 119.0(4) no
C(14B) C(19B) H(19B) 120.5(2) no
C(18B) C(19B) H(19B) 120.5(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Se(1A) C(1A) 1.824(3) yes
Se(2A) C(3A) 1.826(3) yes
S(1A) C(2A) 1.719(3) yes
S(1A) N(1A) 1.899(3) yes
S(1A) N(4A) 1.910(3) yes
N(1A) C(1A) 1.304(4) yes
N(2A) C(2A) 1.348(4) yes
N(2A) C(1A) 1.419(4) yes
N(3A) C(2A) 1.344(4) yes
N(3A) C(3A) 1.425(4) yes
N(4A) C(3A) 1.302(4) yes
Se(1B) C(1B) 1.826(3) yes
Se(2B) C(3B) 1.825(3) yes
S(1B) C(2B) 1.712(3) yes
S(1B) N(1B) 1.901(3) yes
S(1B) N(4B) 1.907(3) yes
N(1B) C(1B) 1.309(4) yes
N(2B) C(2B) 1.344(4) yes
N(2B) C(1B) 1.411(4) yes
N(3B) C(2B) 1.340(4) yes
N(3B) C(3B) 1.418(4) yes
N(4B) C(3B) 1.300(4) yes
N(1A) C(8A) 1.427(4) no
N(2A) C(4A) 1.484(4) no
N(3A) C(7A) 1.474(4) no
N(4A) C(14A) 1.430(4) no
C(4A) C(5A) 1.500(5) no
C(4A) H(4A1) 0.97 no
C(4A) H(4A2) 0.97 no
C(5A) C(6A) 1.490(5) no
C(5A) H(5A1) 0.97 no
C(5A) H(5A2) 0.97 no
C(6A) C(7A) 1.491(6) no
C(6A) H(6A1) 0.97 no
C(6A) H(6A2) 0.97 no
C(7A) H(7A1) 0.97 no
C(7A) H(7A2) 0.97 no
C(8A) C(13A) 1.370(5) no
C(8A) C(9A) 1.378(5) no
C(9A) C(10A) 1.379(5) no
C(9A) H(9A) 0.93 no
C(10A) C(11A) 1.358(6) no
C(10A) H(10A) 0.93 no
C(11A) C(12A) 1.343(6) no
C(11A) H(11A) 0.93 no
C(12A) C(13A) 1.397(6) no
C(12A) H(12A) 0.93 no
C(13A) H(13A) 0.93 no
C(14A) C(15A) 1.355(5) no
C(14A) C(19A) 1.365(5) no
C(15A) C(16A) 1.398(6) no
C(15A) H(15A) 0.93 no
C(16A) C(17A) 1.348(7) no
C(16A) H(16A) 0.93 no
C(17A) C(18A) 1.348(7) no
C(17A) H(17A) 0.93 no
C(18A) C(19A) 1.391(5) no
C(18A) H(18A) 0.93 no
C(19A) H(19A) 0.93 no
N(1B) C(8B) 1.427(4) no
N(2B) C(4B) 1.487(4) no
N(3B) C(7B) 1.472(4) no
N(4B) C(14B) 1.428(4) no
C(4B) C(5B) 1.517(5) no
C(4B) H(4B1) .97 no
C(4B) H(4B2) .97 no
C(5B) C(6B) 1.517(5) no
C(5B) H(5B1) .97 no
C(5B) H(5B2) .97 no
C(6B) C(7B) 1.510(5) no
C(6B) H(6B1) .97 no
C(6B) H(6B2) .97 no
C(7B) H(7B1) .97 no
C(7B) H(7B2) .97 no
C(8B) C(13B) 1.356(5) no
C(8B) C(9B) 1.369(5) no
C(9B) C(10B) 1.370(6) no
C(9B) H(9B) .93 no
C(10B) C(11B) 1.345(9) no
C(10B) H(10B) .93 no
C(11B) C(12B) 1.379(8) no
C(11B) H(11B) .93 no
C(12B) C(13B) 1.372(6) no
C(12B) H(12B) .93 no
C(13B) H(13B) .93 no
C(14B) C(19B) 1.372(5) no
C(14B) C(15B) 1.387(5) no
C(15B) C(16B) 1.390(5) no
C(15B) H(15B) .93 no
C(16B) C(17B) 1.369(6) no
C(16B) H(16B) .93 no
C(17B) C(18B) 1.370(6) no
C(17B) H(17B) .93 no
C(18B) C(19B) 1.386(5) no
C(18B) H(18B) .93 no
C(19B) H(19B) .93 no
