#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/34/2223458.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_2223458
loop_
_publ_author_name
'DeBlase, Andrew F.'
'Thong, Darence Ca'
'Nadeau, Jocelyn M.'
'Gebhart, David'
'Provo, Jonathan'
'Foxman, Bruce M.'
_publ_section_title
;syn,syn-15,17-Di-2-naphthylhexacyclo[10.2.1.1^3,10^.1^5,8^.0^2,11^.0^4,9^]heptadecane
 deuterochloroform monosolvate
;
_journal_coeditor_code           JJ2006
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2427
_journal_page_last               o2428
_journal_paper_doi               10.1107/S160053680903565X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C38 H37 Cl3'
_chemical_formula_moiety         'C38 H37 Cl3'
_chemical_formula_sum            'C38 H37 Cl3'
_chemical_formula_weight         600.07
_chemical_name_systematic
;syn,syn-15,17-Di-2-
naphthylhexacyclo[10.2.1.1^3,10^.1^5,8^.0^2,11^.0^4,9^]heptadecane
deuterochloroform monosolvate
;
_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                93.641(5)
_cell_angle_beta                 94.437(4)
_cell_angle_gamma                90.770(4)
_cell_formula_units_Z            2
_cell_length_a                   6.0833(4)
_cell_length_b                   14.6343(10)
_cell_length_c                   16.2725(12)
_cell_measurement_reflns_used    4571
_cell_measurement_temperature    120
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1441.15(17)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material
'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement
;
CRYSTALS (Betteridge et al., 2003)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Bruker Kappa APEXII'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18141
_diffrn_reflns_theta_full        25.118
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         1.395
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.236
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0045900
_refine_ls_shift/su_mean         1.3799690
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + (0.09P)² + 0.62P], where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1623
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                4451
_reflns_number_total             5889
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            jj2006.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2223458
_cod_database_fobs_code          2223458
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_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_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.9320(6) 0.2872(2) 0.1765(2) 0.0336 Uani 0.600(10) 1 1
Cl Cl2 1.0165(7) 0.4616(3) 0.1051(3) 0.0301 Uani 0.600(10) 1 1
Cl Cl3 0.6094(4) 0.4332(3) 0.18090(16) 0.0440 Uani 0.600(10) 1 1
Cl Cl4 0.9649(15) 0.2877(5) 0.1738(5) 0.0836 Uani 0.400(10) 1 2
Cl Cl5 0.9765(16) 0.4486(6) 0.0912(6) 0.0735 Uani 0.400(10) 1 2
Cl Cl6 0.5802(11) 0.4017(5) 0.1684(4) 0.0928 Uani 0.400(10) 1 2
C C1 0.7151(4) 0.66524(17) 0.32622(16) 0.0234 Uani 1.0000 . .
C C2 0.9142(4) 0.67093(17) 0.28739(15) 0.0239 Uani 1.0000 . .
C C3 1.0658(4) 0.60376(16) 0.29452(15) 0.0219 Uani 1.0000 . .
C C4 1.0253(4) 0.52624(16) 0.33995(14) 0.0184 Uani 1.0000 . .
C C5 0.8249(4) 0.52025(15) 0.37930(14) 0.0179 Uani 1.0000 . .
C C6 0.6729(4) 0.59234(16) 0.37159(15) 0.0202 Uani 1.0000 . .
C C7 1.1743(4) 0.45312(16) 0.34613(15) 0.0201 Uani 1.0000 . .
C C8 1.1285(4) 0.37861(16) 0.38892(14) 0.0190 Uani 1.0000 . .
C C9 0.9303(4) 0.37194(15) 0.42908(13) 0.0162 Uani 1.0000 . .
C C10 0.7845(4) 0.44253(16) 0.42341(14) 0.0175 Uani 1.0000 . .
C C11 0.8895(3) 0.29369(15) 0.48275(14) 0.0159 Uani 1.0000 . .
C C12 1.0068(4) 0.20154(15) 0.46699(14) 0.0159 Uani 1.0000 . .
C C13 0.9271(4) 0.14916(16) 0.53826(14) 0.0194 Uani 1.0000 . .
C C14 0.6849(4) 0.18168(16) 0.54398(14) 0.0199 Uani 1.0000 . .
C C15 0.6560(4) 0.24780(15) 0.47487(14) 0.0167 Uani 1.0000 . .
C C16 0.6501(3) 0.20180(14) 0.38662(13) 0.0137 Uani 1.0000 . .
C C17 0.8948(3) 0.16819(14) 0.38136(14) 0.0143 Uani 1.0000 . .
C C18 0.8645(3) 0.06545(15) 0.35275(13) 0.0150 Uani 1.0000 . .
C C19 0.6558(4) 0.03744(15) 0.39369(14) 0.0166 Uani 1.0000 . .
C C20 0.5112(4) 0.11355(15) 0.35897(13) 0.0156 Uani 1.0000 . .
C C21 0.5351(3) 0.10019(15) 0.26463(14) 0.0152 Uani 1.0000 . .
C C22 0.7780(3) 0.06515(14) 0.26049(13) 0.0144 Uani 1.0000 . .
C C23 0.3984(3) 0.02792(15) 0.20792(14) 0.0158 Uani 1.0000 . .
C C24 0.7472(4) -0.02281(15) 0.20291(14) 0.0161 Uani 1.0000 . .
C C25 0.6271(4) -0.10214(16) 0.23961(15) 0.0181 Uani 1.0000 . .
C C26 0.3867(4) -0.06678(16) 0.24400(16) 0.0194 Uani 1.0000 . .
C C27 0.5594(4) 0.00657(15) 0.14019(14) 0.0158 Uani 1.0000 . .
C C28 0.6114(4) 0.08106(15) 0.08410(14) 0.0163 Uani 1.0000 . .
C C29 0.4645(4) 0.14835(16) 0.06462(14) 0.0191 Uani 1.0000 . .
C C30 0.5074(4) 0.21408(15) 0.00734(14) 0.0178 Uani 1.0000 . .
C C31 0.7088(4) 0.21017(16) -0.03175(14) 0.0187 Uani 1.0000 . .
C C32 0.8588(4) 0.14046(16) -0.01134(15) 0.0196 Uani 1.0000 . .
C C33 0.8119(4) 0.07889(16) 0.04453(14) 0.0190 Uani 1.0000 . .
C C34 0.3567(4) 0.28382(17) -0.01205(16) 0.0243 Uani 1.0000 . .
C C35 0.4032(4) 0.34658(19) -0.06702(17) 0.0305 Uani 1.0000 . .
C C36 0.6024(4) 0.34290(18) -0.10577(16) 0.0293 Uani 1.0000 . .
C C37 0.7516(4) 0.27660(17) -0.08869(15) 0.0239 Uani 1.0000 . .
C C38 0.8210(7) 0.3799(3) 0.1248(3) 0.0265(13) Uiso 0.600(10) 1 1
C C381 0.8524(14) 0.3936(6) 0.1721(7) 0.048(3) Uiso 0.400(10) 1 2
H H11 0.607(5) 0.7098(19) 0.3195(17) 0.0275 Uiso 1.0000 . .
H H21 0.943(4) 0.725(2) 0.2548(17) 0.0293 Uiso 1.0000 . .
H H31 1.208(5) 0.6084(18) 0.2710(17) 0.0260 Uiso 1.0000 . .
H H61 0.530(4) 0.5875(18) 0.4020(16) 0.0252 Uiso 1.0000 . .
H H71 1.315(4) 0.4588(18) 0.3205(16) 0.0237 Uiso 1.0000 . .
H H81 1.223(4) 0.3286(19) 0.3925(16) 0.0234 Uiso 1.0000 . .
H H101 0.647(4) 0.4421(17) 0.4477(16) 0.0208 Uiso 1.0000 . .
H H111 0.932(4) 0.3167(17) 0.5370(16) 0.0189 Uiso 1.0000 . .
H H121 1.169(4) 0.2040(17) 0.4708(15) 0.0190 Uiso 1.0000 . .
H H131 1.020(4) 0.1663(18) 0.5902(17) 0.0233 Uiso 1.0000 . .
H H132 0.930(4) 0.0838(19) 0.5293(16) 0.0218 Uiso 1.0000 . .
H H141 0.675(4) 0.2147(18) 0.5985(17) 0.0245 Uiso 1.0000 . .
H H142 0.572(4) 0.1300(19) 0.5386(16) 0.0239 Uiso 1.0000 . .
H H151 0.534(4) 0.2870(18) 0.4797(15) 0.0192 Uiso 1.0000 . .
H H161 0.616(4) 0.2521(17) 0.3478(15) 0.0158 Uiso 1.0000 . .
H H171 0.966(4) 0.2026(17) 0.3373(15) 0.0165 Uiso 1.0000 . .
H H181 1.006(4) 0.0277(17) 0.3629(15) 0.0184 Uiso 1.0000 . .
H H191 0.676(4) 0.0403(17) 0.4514(17) 0.0189 Uiso 1.0000 . .
H H192 0.601(4) -0.0250(18) 0.3766(15) 0.0196 Uiso 1.0000 . .
H H201 0.356(4) 0.1180(17) 0.3726(15) 0.0185 Uiso 1.0000 . .
H H211 0.511(4) 0.1604(17) 0.2381(15) 0.0177 Uiso 1.0000 . .
H H221 0.867(4) 0.1082(17) 0.2315(15) 0.0158 Uiso 1.0000 . .
H H231 0.249(4) 0.0489(17) 0.1887(15) 0.0189 Uiso 1.0000 . .
H H241 0.888(4) -0.0443(17) 0.1796(15) 0.0187 Uiso 1.0000 . .
H H251 0.703(4) -0.1205(17) 0.2963(16) 0.0207 Uiso 1.0000 . .
H H252 0.632(4) -0.1557(19) 0.2046(16) 0.0218 Uiso 1.0000 . .
H H261 0.343(4) -0.0617(18) 0.2997(17) 0.0229 Uiso 1.0000 . .
H H262 0.279(4) -0.1069(18) 0.2084(16) 0.0223 Uiso 1.0000 . .
H H271 0.506(4) -0.0479(17) 0.1044(15) 0.0188 Uiso 1.0000 . .
H H291 0.319(4) 0.1522(18) 0.0904(16) 0.0227 Uiso 1.0000 . .
H H321 0.997(4) 0.1389(18) -0.0381(16) 0.0234 Uiso 1.0000 . .
H H331 0.915(4) 0.0338(18) 0.0586(16) 0.0222 Uiso 1.0000 . .
H H341 0.228(5) 0.2868(19) 0.0184(17) 0.0297 Uiso 1.0000 . .
H H351 0.308(5) 0.396(2) -0.0806(18) 0.0354 Uiso 1.0000 . .
H H361 0.633(5) 0.389(2) -0.1449(18) 0.0351 Uiso 1.0000 . .
H H371 0.891(5) 0.2712(19) -0.1160(17) 0.0288 Uiso 1.0000 . .
H H381 0.7479 0.3564 0.0729 0.0315 Uiso 0.600(10) 1 1
H H3811 0.9096 0.4268 0.2240 0.0571 Uiso 0.400(10) 1 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 'International Tables Vol C 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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . . 120.4(2) yes
C2 C1 H11 . . . 120.8(17) no
C6 C1 H11 . . . 118.8(17) no
C1 C2 C3 . . . 120.3(2) yes
C1 C2 H21 . . . 119.3(16) no
C3 C2 H21 . . . 120.4(16) no
C2 C3 C4 . . . 120.7(2) yes
C2 C3 H31 . . . 121.5(16) no
C4 C3 H31 . . . 117.7(16) no
C3 C4 C5 . . . 119.1(2) yes
C3 C4 C7 . . . 122.6(2) yes
C5 C4 C7 . . . 118.3(2) yes
C4 C5 C6 . . . 118.4(2) yes
C4 C5 C10 . . . 118.8(2) yes
C6 C5 C10 . . . 122.7(2) yes
C5 C6 C1 . . . 121.0(2) yes
C5 C6 H61 . . . 117.2(15) no
C1 C6 H61 . . . 121.8(15) no
C4 C7 C8 . . . 121.2(2) yes
C4 C7 H71 . . . 117.8(15) no
C8 C7 H71 . . . 121.0(15) no
C7 C8 C9 . . . 121.3(2) yes
C7 C8 H81 . . . 122.5(16) no
C9 C8 H81 . . . 116.2(16) no
C8 C9 C10 . . . 118.0(2) yes
C8 C9 C11 . . . 121.1(2) yes
C10 C9 C11 . . . 120.7(2) yes
C5 C10 C9 . . . 122.4(2) yes
C5 C10 H101 . . . 114.9(16) no
C9 C10 H101 . . . 122.6(16) no
C9 C11 C12 . . . 119.44(18) yes
C9 C11 C15 . . . 118.04(18) yes
C12 C11 C15 . . . 93.27(16) yes
C9 C11 H111 . . . 105.1(15) no
C12 C11 H111 . . . 108.2(16) no
C15 C11 H111 . . . 112.6(15) no
C11 C12 C13 . . . 99.73(18) yes
C11 C12 C17 . . . 100.98(17) yes
C13 C12 C17 . . . 113.39(17) yes
C11 C12 H121 . . . 116.4(15) no
C13 C12 H121 . . . 109.7(14) no
C17 C12 H121 . . . 115.4(14) no
C12 C13 C14 . . . 103.27(18) yes
C12 C13 H131 . . . 110.0(15) no
C14 C13 H131 . . . 111.4(15) no
C12 C13 H132 . . . 114.3(15) no
C14 C13 H132 . . . 110.5(15) no
H131 C13 H132 . . . 107(2) no
C13 C14 C15 . . . 102.96(18) yes
C13 C14 H141 . . . 108.2(15) no
C15 C14 H141 . . . 110.5(15) no
C13 C14 H142 . . . 113.8(15) no
C15 C14 H142 . . . 113.4(15) no
H141 C14 H142 . . . 108(2) no
C14 C15 C11 . . . 99.77(18) yes
C14 C15 C16 . . . 114.65(18) yes
C11 C15 C16 . . . 100.76(17) yes
C14 C15 H151 . . . 113.5(15) no
C11 C15 H151 . . . 117.2(15) no
C16 C15 H151 . . . 110.2(15) no
C15 C16 C17 . . . 102.56(16) yes
C15 C16 C20 . . . 122.89(18) yes
C17 C16 C20 . . . 102.65(17) yes
C15 C16 H161 . . . 106.0(14) no
C17 C16 H161 . . . 111.2(13) no
C20 C16 H161 . . . 111.0(13) no
C12 C17 C16 . . . 102.74(17) yes
C12 C17 C18 . . . 122.80(18) yes
C16 C17 C18 . . . 103.31(16) yes
C12 C17 H171 . . . 108.3(13) no
C16 C17 H171 . . . 108.7(13) no
C18 C17 H171 . . . 110.0(14) no
C17 C18 C19 . . . 102.78(17) yes
C17 C18 C22 . . . 104.64(17) yes
C19 C18 C22 . . . 101.88(17) yes
C17 C18 H181 . . . 113.6(14) no
C19 C18 H181 . . . 118.4(14) no
C22 C18 H181 . . . 113.8(14) no
C18 C19 C20 . . . 95.48(17) yes
C18 C19 H191 . . . 112.9(15) no
C20 C19 H191 . . . 114.2(15) no
C18 C19 H192 . . . 114.0(14) no
C20 C19 H192 . . . 114.2(14) no
H191 C19 H192 . . . 106(2) no
C19 C20 C16 . . . 102.68(17) yes
C19 C20 C21 . . . 102.59(17) yes
C16 C20 C21 . . . 104.22(17) yes
C19 C20 H201 . . . 119.6(14) no
C16 C20 H201 . . . 113.0(14) no
C21 C20 H201 . . . 113.0(14) no
C20 C21 C22 . . . 102.95(17) yes
C20 C21 C23 . . . 122.72(18) yes
C22 C21 C23 . . . 102.85(17) yes
C20 C21 H211 . . . 109.9(14) no
C22 C21 H211 . . . 112.7(14) no
C23 C21 H211 . . . 105.6(14) no
C18 C22 C21 . . . 103.20(17) yes
C18 C22 C24 . . . 123.41(18) yes
C21 C22 C24 . . . 102.85(16) yes
C18 C22 H221 . . . 110.2(14) no
C21 C22 H221 . . . 110.3(14) no
C24 C22 H221 . . . 106.3(14) no
C21 C23 C26 . . . 113.65(18) yes
C21 C23 C27 . . . 100.81(16) yes
C26 C23 C27 . . . 99.68(18) yes
C21 C23 H231 . . . 113.8(14) no
C26 C23 H231 . . . 111.4(14) no
C27 C23 H231 . . . 116.4(15) no
C22 C24 C25 . . . 114.65(19) yes
C22 C24 C27 . . . 100.62(17) yes
C25 C24 C27 . . . 99.23(17) yes
C22 C24 H241 . . . 113.5(14) no
C25 C24 H241 . . . 110.9(14) no
C27 C24 H241 . . . 116.9(14) no
C24 C25 C26 . . . 103.21(18) yes
C24 C25 H251 . . . 113.2(14) no
C26 C25 H251 . . . 114.7(14) no
C24 C25 H252 . . . 110.0(16) no
C26 C25 H252 . . . 111.8(16) no
H251 C25 H252 . . . 104(2) no
C23 C26 C25 . . . 103.04(17) yes
C23 C26 H261 . . . 111.2(16) no
C25 C26 H261 . . . 112.2(15) no
C23 C26 H262 . . . 109.1(15) no
C25 C26 H262 . . . 111.3(15) no
H261 C26 H262 . . . 110(2) no
C23 C27 C24 . . . 93.55(17) yes
C23 C27 C28 . . . 118.46(19) yes
C24 C27 C28 . . . 117.74(18) yes
C23 C27 H271 . . . 110.1(14) no
C24 C27 H271 . . . 109.0(14) no
C28 C27 H271 . . . 107.3(14) no
C27 C28 C29 . . . 122.4(2) yes
C27 C28 C33 . . . 119.7(2) yes
C29 C28 C33 . . . 117.7(2) yes
C28 C29 C30 . . . 122.2(2) yes
C28 C29 H291 . . . 120.7(15) no
C30 C29 H291 . . . 117.1(15) no
C29 C30 C31 . . . 119.0(2) yes
C29 C30 C34 . . . 122.1(2) yes
C31 C30 C34 . . . 118.9(2) yes
C30 C31 C32 . . . 118.3(2) yes
C30 C31 C37 . . . 118.8(2) yes
C32 C31 C37 . . . 122.9(2) yes
C31 C32 C33 . . . 120.9(2) yes
C31 C32 H321 . . . 117.5(15) no
C33 C32 H321 . . . 121.6(15) no
C28 C33 C32 . . . 121.9(2) yes
C28 C33 H331 . . . 118.2(16) no
C32 C33 H331 . . . 119.9(16) no
C30 C34 C35 . . . 120.8(2) yes
C30 C34 H341 . . . 116.3(17) no
C35 C34 H341 . . . 122.7(17) no
C34 C35 C36 . . . 120.5(2) yes
C34 C35 H351 . . . 123.4(18) no
C36 C35 H351 . . . 116.1(18) no
C35 C36 C37 . . . 120.4(2) yes
C35 C36 H361 . . . 118.9(17) no
C37 C36 H361 . . . 120.6(17) no
C31 C37 C36 . . . 120.6(2) yes
C31 C37 H371 . . . 117.0(16) no
C36 C37 H371 . . . 122.3(16) no
Cl3 C38 Cl1 . . . 110.8(3) yes
Cl3 C38 Cl2 . . . 109.7(3) yes
Cl1 C38 Cl2 . . . 113.8(3) yes
Cl3 C38 H381 . . . 105.4 no
Cl1 C38 H381 . . . 108.3 no
Cl2 C38 H381 . . . 108.5 no
Cl5 C381 Cl4 . . . 105.6(7) yes
Cl5 C381 Cl6 . . . 114.0(7) yes
Cl4 C381 Cl6 . . . 118.6(6) yes
Cl5 C381 H3811 . . . 105.9 no
Cl4 C381 H3811 . . . 105.6 no
Cl6 C381 H3811 . . . 106.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C38 . . 1.756(5) yes
Cl2 C38 . . 1.736(6) yes
Cl3 C38 . . 1.794(6) yes
Cl4 C381 . . 1.704(12) yes
Cl5 C381 . . 1.795(12) yes
Cl6 C381 . . 1.658(11) yes
C1 C2 . . 1.413(3) yes
C1 C6 . . 1.368(3) yes
C1 H11 . . 0.94(3) no
C2 C3 . . 1.361(4) yes
C2 H21 . . 1.00(3) no
C3 C4 . . 1.422(3) yes
C3 H31 . . 0.98(3) no
C4 C5 . . 1.425(3) yes
C4 C7 . . 1.415(3) yes
C5 C6 . . 1.417(3) yes
C5 C10 . . 1.412(3) yes
C6 H61 . . 1.04(3) no
C7 C8 . . 1.367(3) yes
C7 H71 . . 0.98(3) no
C8 C9 . . 1.421(3) yes
C8 H81 . . 0.94(3) no
C9 C10 . . 1.373(3) yes
C9 C11 . . 1.513(3) yes
C10 H101 . . 0.95(3) no
C11 C12 . . 1.550(3) yes
C11 C15 . . 1.556(3) yes
C11 H111 . . 0.94(3) no
C12 C13 . . 1.535(3) yes
C12 C17 . . 1.550(3) yes
C12 H121 . . 0.99(3) no
C13 C14 . . 1.562(3) yes
C13 H131 . . 1.00(3) no
C13 H132 . . 0.96(3) no
C14 C15 . . 1.531(3) yes
C14 H141 . . 0.99(3) no
C14 H142 . . 1.01(3) no
C15 C16 . . 1.545(3) yes
C15 H151 . . 0.95(3) no
C16 C17 . . 1.580(3) yes
C16 C20 . . 1.556(3) yes
C16 H161 . . 1.01(2) no
C17 C18 . . 1.550(3) yes
C17 H171 . . 1.02(2) no
C18 C19 . . 1.541(3) yes
C18 C22 . . 1.552(3) yes
C18 H181 . . 1.04(3) no
C19 C20 . . 1.537(3) yes
C19 H191 . . 0.94(3) no
C19 H192 . . 0.98(3) no
C20 C21 . . 1.553(3) yes
C20 H201 . . 0.99(2) no
C21 C22 . . 1.575(3) yes
C21 C23 . . 1.548(3) yes
C21 H211 . . 1.01(3) no
C22 C24 . . 1.544(3) yes
C22 H221 . . 0.99(2) no
C23 C26 . . 1.542(3) yes
C23 C27 . . 1.550(3) yes
C23 H231 . . 0.99(3) no
C24 C25 . . 1.540(3) yes
C24 C27 . . 1.556(3) yes
C24 H241 . . 1.01(3) no
C25 C26 . . 1.563(3) yes
C25 H251 . . 1.05(3) no
C25 H252 . . 0.94(3) no
C26 H261 . . 0.96(3) no
C26 H262 . . 1.00(3) no
C27 C28 . . 1.511(3) yes
C27 H271 . . 0.99(3) no
C28 C29 . . 1.374(3) yes
C28 C33 . . 1.423(3) yes
C29 C30 . . 1.417(3) yes
C29 H291 . . 1.01(3) no
C30 C31 . . 1.424(3) yes
C30 C34 . . 1.415(3) yes
C31 C32 . . 1.416(3) yes
C31 C37 . . 1.420(3) yes
C32 C33 . . 1.363(3) yes
C32 H321 . . 0.98(3) no
C33 H331 . . 0.94(3) no
C34 C35 . . 1.364(4) yes
C34 H341 . . 0.96(3) no
C35 C36 . . 1.408(4) yes
C35 H351 . . 0.95(3) no
C36 C37 . . 1.365(4) yes
C36 H361 . . 0.98(3) no
C37 H371 . . 0.99(3) no
C38 H381 . . 0.965 no
C381 H3811 . . 0.984 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C38 H381 Cg1 . 0.97 2.44 3.399 172.7
C381 H3811 Cg2 . 0.98 2.61 3.521 153.9
