#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007210.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_2007210
loop_
_publ_author_name
'Huuskonen, S.-P. J.'
'Wilson, G. S.'
'Anderson, H. L.'
_publ_section_title
;
 5,15-Bis(3,5-di-<i>tert</i>-butylphenyl)-10,20-bis(trimethylsilylethynyl)porphyrin
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              662
_journal_page_last               664
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C58 H70 N4 Si2'
_chemical_formula_sum            'C58 H70 N4 Si2'
_chemical_formula_weight         879.36
_chemical_name_systematic
;
5,15-Bis(3,5-di-tert-butylphenyl)-10,20-bis(trimethylsilylethynyl)porphyrin
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.891(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.436(2)
_cell_length_b                   14.584(4)
_cell_length_c                   14.327(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      42.35
_cell_measurement_theta_min      22.31
_cell_volume                     2713.1(10)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1995)'
_computing_data_reduction        'XCAD-4 (Harms & Wolcaldo, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1993)'
_computing_publication_material  'SHELXL97, PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Enraf-Nonius MACH-3'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11202
_diffrn_reflns_theta_full        74.27
_diffrn_reflns_theta_max         74.27
_diffrn_reflns_theta_min         4.02
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.332
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_method     SHELXL97_(Sheldrick,_1997)
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    H-atom_treatment:_see_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.5393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_obs         0.1155
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                4731
_reflns_number_total             5500
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    bm1176.cif
_[local]_cod_data_source_block   bm1176
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_original_cell_volume        2713.0(10)
_cod_database_code               2007210
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Si1 0.25648(3) 0.28760(2) 0.51086(2) 0.02759(12) Uani d . 1 Si
N1 0.07486(8) 0.37848(7) 0.04437(7) 0.0235(2) Uani d . 1 N
HN1 0.0480 0.4313 0.0238 0.028 Uiso calc PR 0.50 H
N2 0.03881(8) 0.55009(7) 0.13938(7) 0.0231(2) Uani d . 1 N
HN2 0.0232 0.5308 0.0799 0.028 Uiso calc PR 0.50 H
C1 0.08278(9) 0.30392(8) -0.01148(9) 0.0247(3) Uani d . 1 C
C2 0.13238(10) 0.23023(9) 0.05035(10) 0.0296(3) Uani d . 1 C
H2 0.1476 0.1716 0.0304 0.035 Uiso calc R 1 H
C3 0.15298(10) 0.26117(9) 0.14233(10) 0.0294(3) Uani d . 1 C
H3 0.1848 0.2280 0.1983 0.035 Uiso calc R 1 H
C4 0.11710(9) 0.35432(8) 0.13840(9) 0.0240(2) Uani d . 1 C
C5 0.12582(9) 0.41116(8) 0.21919(8) 0.0237(2) Uani d . 1 C
C6 0.09243(9) 0.50258(9) 0.21824(8) 0.0236(2) Uani d . 1 C
C7 0.10473(10) 0.55904(9) 0.30283(9) 0.0282(3) Uani d . 1 C
H7 0.1401 0.5431 0.3663 0.034 Uiso calc R 1 H
C8 0.05593(10) 0.63929(9) 0.27408(9) 0.0288(3) Uani d . 1 C
H8 0.0504 0.6892 0.3139 0.035 Uiso calc R 1 H
C9 0.01385(9) 0.63389(8) 0.17075(8) 0.0241(3) Uani d . 1 C
C10 -0.04467(9) 0.70184(8) 0.11235(9) 0.0247(3) Uani d . 1 C
C11 0.17132(10) 0.37147(9) 0.31186(9) 0.0273(3) Uani d . 1 C
C12 0.20649(11) 0.33769(10) 0.39031(9) 0.0318(3) Uani d . 1 C
C13 0.36288(13) 0.36252(12) 0.57748(12) 0.0473(4) Uani d . 1 C
H13A 0.3912 0.3380 0.6418 0.071 Uiso calc R 1 H
H13B 0.3367 0.4238 0.5823 0.071 Uiso calc R 1 H
H13C 0.4164 0.3649 0.5432 0.071 Uiso calc R 1 H
C14 0.14703(13) 0.28233(11) 0.56825(11) 0.0407(3) Uani d . 1 C
H14A 0.1705 0.2561 0.6324 0.061 Uiso calc R 1 H
H14B 0.0927 0.2444 0.5293 0.061 Uiso calc R 1 H
H14C 0.1209 0.3437 0.5729 0.061 Uiso calc R 1 H
C15 0.30622(12) 0.17108(11) 0.49616(11) 0.0399(3) Uani d . 1 C
H15A 0.3330 0.1434 0.5592 0.060 Uiso calc R 1 H
H15B 0.3608 0.1755 0.4633 0.060 Uiso calc R 1 H
H15C 0.2508 0.1335 0.4583 0.060 Uiso calc R 1 H
C16 -0.07178(10) 0.78576(8) 0.16010(9) 0.0260(3) Uani d . 1 C
C17 -0.17541(10) 0.80500(9) 0.15196(9) 0.0270(3) Uani d . 1 C
H17 -0.2262 0.7655 0.1159 0.032 Uiso calc R 1 H
C18 -0.20508(10) 0.88150(9) 0.19615(9) 0.0265(3) Uani d . 1 C
C19 -0.12715(10) 0.93788(9) 0.25053(9) 0.0275(3) Uani d . 1 C
H19 -0.1458 0.9892 0.2819 0.033 Uiso calc R 1 H
C20 -0.02306(10) 0.92091(9) 0.26001(9) 0.0279(3) Uani d . 1 C
C21 0.00365(10) 0.84431(9) 0.21303(9) 0.0278(3) Uani d . 1 C
H21 0.0734 0.8322 0.2173 0.033 Uiso calc R 1 H
C22 -0.31955(10) 0.90312(10) 0.18208(10) 0.0330(3) Uani d . 1 C
C23 -0.36675(12) 0.92759(13) 0.07561(12) 0.0460(4) Uani d . 1 C
H23A -0.3570 0.8769 0.0350 0.069 Uiso calc R 1 H
H23B -0.3332 0.9819 0.0591 0.069 Uiso calc R 1 H
H23C -0.4398 0.9394 0.0655 0.069 Uiso calc R 1 H
C24 -0.37633(12) 0.81920(12) 0.20768(13) 0.0462(4) Uani d . 1 C
H24A -0.3666 0.7674 0.1685 0.069 Uiso calc R 1 H
H24B -0.4492 0.8328 0.1953 0.069 Uiso calc R 1 H
H24C -0.3490 0.8044 0.2755 0.069 Uiso calc R 1 H
C25 -0.33583(12) 0.98396(13) 0.24452(14) 0.0494(4) Uani d . 1 C
H25A -0.4090 0.9956 0.2338 0.074 Uiso calc R 1 H
H25B -0.3024 1.0380 0.2273 0.074 Uiso calc R 1 H
H25C -0.3064 0.9695 0.3121 0.074 Uiso calc R 1 H
C26 0.06222(11) 0.98269(10) 0.31943(11) 0.0353(3) Uani d . 1 C
C27 0.01893(13) 1.06279(12) 0.36629(14) 0.0514(4) Uani d . 1 C
H27A 0.0753 1.1000 0.4031 0.077 Uiso calc R 1 H
H27B -0.0204 1.0390 0.4090 0.077 Uiso calc R 1 H
H27C -0.0254 1.1000 0.3164 0.077 Uiso calc R 1 H
C28 0.13300(13) 0.92563(12) 0.39968(12) 0.0456(4) Uani d . 1 C
H28A 0.1871 0.9645 0.4375 0.068 Uiso calc R 1 H
H28B 0.1634 0.8762 0.3710 0.068 Uiso calc R 1 H
H28C 0.0932 0.9002 0.4412 0.068 Uiso calc R 1 H
C29 0.12458(12) 1.02259(11) 0.25286(13) 0.0444(4) Uani d . 1 C
H29A 0.1787 1.0618 0.2901 0.067 Uiso calc R 1 H
H29B 0.0794 1.0582 0.2020 0.067 Uiso calc R 1 H
H29C 0.1550 0.9730 0.2245 0.067 Uiso calc R 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si1 0.0310(2) 0.0293(2) 0.02144(18) 0.00303(13) 0.00496(13) 0.00132(12)
N1 0.0261(5) 0.0234(5) 0.0220(5) 0.0006(4) 0.0083(4) -0.0001(4)
N2 0.0259(5) 0.0232(5) 0.0218(5) 0.0007(4) 0.0091(4) 0.0003(4)
C1 0.0262(6) 0.0221(6) 0.0271(6) 0.0008(5) 0.0090(5) -0.0007(5)
C2 0.0361(7) 0.0229(6) 0.0306(6) 0.0039(5) 0.0102(5) 0.0013(5)
C3 0.0350(7) 0.0241(6) 0.0293(6) 0.0029(5) 0.0088(5) 0.0048(5)
C4 0.0238(6) 0.0243(6) 0.0252(6) 0.0000(4) 0.0084(4) 0.0027(5)
C5 0.0224(5) 0.0271(6) 0.0226(6) -0.0008(4) 0.0074(4) 0.0026(4)
C6 0.0235(5) 0.0275(6) 0.0214(5) -0.0017(4) 0.0084(4) -0.0002(5)
C7 0.0316(6) 0.0317(6) 0.0210(6) -0.0009(5) 0.0062(5) -0.0021(5)
C8 0.0342(6) 0.0295(6) 0.0236(6) 0.0001(5) 0.0093(5) -0.0052(5)
C9 0.0261(6) 0.0250(6) 0.0235(6) -0.0007(4) 0.0106(5) -0.0021(4)
C10 0.0257(6) 0.0236(6) 0.0266(6) -0.0006(4) 0.0099(5) -0.0020(4)
C11 0.0277(6) 0.0293(6) 0.0258(6) -0.0003(5) 0.0087(5) 0.0006(5)
C12 0.0340(7) 0.0342(7) 0.0272(6) 0.0019(5) 0.0080(5) 0.0016(5)
C13 0.0467(9) 0.0469(9) 0.0419(8) -0.0055(7) -0.0004(7) -0.0041(7)
C14 0.0472(8) 0.0421(8) 0.0368(8) 0.0078(6) 0.0178(6) 0.0048(6)
C15 0.0403(8) 0.0381(8) 0.0404(8) 0.0089(6) 0.0087(6) -0.0018(6)
C16 0.0284(6) 0.0252(6) 0.0260(6) 0.0023(5) 0.0099(5) -0.0016(5)
C17 0.0271(6) 0.0279(6) 0.0264(6) -0.0005(5) 0.0078(5) -0.0002(5)
C18 0.0271(6) 0.0294(6) 0.0247(6) 0.0047(5) 0.0101(5) 0.0045(5)
C19 0.0315(6) 0.0247(6) 0.0278(6) 0.0060(5) 0.0103(5) -0.0017(5)
C20 0.0287(6) 0.0256(6) 0.0294(6) 0.0031(5) 0.0078(5) -0.0031(5)
C21 0.0249(6) 0.0266(6) 0.0331(6) 0.0023(5) 0.0095(5) -0.0035(5)
C22 0.0267(6) 0.0376(7) 0.0365(7) 0.0065(5) 0.0116(5) 0.0056(6)
C23 0.0363(8) 0.0552(10) 0.0423(8) 0.0090(7) 0.0024(6) 0.0136(7)
C24 0.0313(7) 0.0524(9) 0.0589(10) 0.0025(7) 0.0187(7) 0.0131(8)
C25 0.0349(8) 0.0557(10) 0.0622(10) 0.0125(7) 0.0206(7) -0.0071(8)
C26 0.0301(6) 0.0301(7) 0.0429(8) 0.0042(5) 0.0044(6) -0.0109(6)
C27 0.0410(9) 0.0435(9) 0.0638(11) 0.0057(7) 0.0029(8) -0.0272(8)
C28 0.0402(8) 0.0441(9) 0.0454(9) 0.0070(7) -0.0017(7) -0.0102(7)
C29 0.0347(7) 0.0334(8) 0.0639(10) -0.0043(6) 0.0106(7) -0.0061(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 Si1 C13 . . 107.25(7) no
C12 Si1 C15 . . 108.21(7) no
C13 Si1 C15 . . 110.16(8) no
C12 Si1 C14 . . 107.00(7) no
C13 Si1 C14 . . 112.86(8) no
C15 Si1 C14 . . 111.13(7) no
C4 N1 C1 . . 107.22(10) no
C6 N2 C9 . . 107.62(10) no
N1 C1 C10 . 3_565 125.81(11) no
N1 C1 C2 . . 109.01(11) no
C10 C1 C2 3_565 . 125.13(11) no
C3 C2 C1 . . 107.24(11) no
C2 C3 C4 . . 107.12(11) no
N1 C4 C5 . . 125.86(11) no
N1 C4 C3 . . 109.41(11) no
C5 C4 C3 . . 124.72(11) no
C4 C5 C6 . . 126.39(11) no
C4 C5 C11 . . 116.78(11) no
C6 C5 C11 . . 116.81(11) no
N2 C6 C5 . . 126.13(11) no
N2 C6 C7 . . 109.22(11) no
C5 C6 C7 . . 124.56(11) no
C8 C7 C6 . . 107.26(11) no
C7 C8 C9 . . 107.23(11) no
N2 C9 C10 . . 125.52(11) no
N2 C9 C8 . . 108.65(11) no
C10 C9 C8 . . 125.82(11) no
C9 C10 C1 . 3_565 124.87(11) no
C9 C10 C16 . . 118.18(11) no
C1 C10 C16 3_565 . 116.92(11) no
C12 C11 C5 . . 177.89(13) no
C11 C12 Si1 . . 178.20(12) no
C21 C16 C17 . . 119.58(11) no
C21 C16 C10 . . 121.58(11) no
C17 C16 C10 . . 118.85(11) no
C18 C17 C16 . . 121.31(12) no
C17 C18 C19 . . 117.62(11) no
C17 C18 C22 . . 120.05(12) no
C19 C18 C22 . . 122.31(12) no
C20 C19 C18 . . 122.60(11) no
C19 C20 C21 . . 118.10(12) no
C19 C20 C26 . . 122.60(11) no
C21 C20 C26 . . 119.31(12) no
C16 C21 C20 . . 120.77(12) no
C25 C22 C18 . . 111.80(12) no
C25 C22 C24 . . 108.67(13) no
C18 C22 C24 . . 110.38(11) no
C25 C22 C23 . . 108.49(13) no
C18 C22 C23 . . 108.84(11) no
C24 C22 C23 . . 108.59(13) no
C20 C26 C27 . . 112.16(12) no
C20 C26 C28 . . 109.16(12) no
C27 C26 C28 . . 108.45(13) no
C20 C26 C29 . . 109.09(12) no
C27 C26 C29 . . 108.17(13) no
C28 C26 C29 . . 109.78(13) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C12 . 1.8362(14) no
Si1 C13 . 1.8568(17) no
Si1 C15 . 1.8576(16) no
Si1 C14 . 1.8617(16) no
N1 C4 . 1.3667(15) no
N1 C1 . 1.3703(15) no
N2 C6 . 1.3628(16) no
N2 C9 . 1.3732(15) no
C1 C10 3_565 1.4063(17) no
C1 C2 . 1.4422(17) no
C2 C3 . 1.3526(19) no
C3 C4 . 1.4376(18) no
C4 C5 . 1.4039(17) no
C5 C6 . 1.4056(18) no
C5 C11 . 1.4333(17) no
C6 C7 . 1.4391(17) no
C7 C8 . 1.3530(19) no
C8 C9 . 1.4447(17) no
C9 C10 . 1.4008(17) no
C10 C1 3_565 1.4063(17) no
C10 C16 . 1.4922(16) no
C11 C12 . 1.2067(19) no
C16 C21 . 1.3915(18) no
C16 C17 . 1.3956(18) no
C17 C18 . 1.3908(18) no
C18 C19 . 1.4000(19) no
C18 C22 . 1.5319(17) no
C19 C20 . 1.3921(18) no
C20 C21 . 1.3979(17) no
C20 C26 . 1.5324(18) no
C22 C25 . 1.529(2) no
C22 C24 . 1.536(2) no
C22 C23 . 1.536(2) no
C26 C27 . 1.5345(19) no
C26 C28 . 1.535(2) no
C26 C29 . 1.536(2) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N1 C1 C10 . 3_565 177.10(11) ?
C4 N1 C1 C2 . . -0.20(13) ?
N1 C1 C2 C3 . . 0.38(15) ?
C10 C1 C2 C3 3_565 . -176.93(12) ?
C1 C2 C3 C4 . . -0.40(15) ?
C1 N1 C4 C5 . . 179.21(11) ?
C1 N1 C4 C3 . . -0.05(13) ?
C2 C3 C4 N1 . . 0.29(14) ?
C2 C3 C4 C5 . . -178.98(12) ?
N1 C4 C5 C6 . . 0.4(2) ?
C3 C4 C5 C6 . . 179.51(11) ?
N1 C4 C5 C11 . . 178.99(11) yes
C3 C4 C5 C11 . . -1.86(18) yes
C9 N2 C6 C5 . . 174.89(11) ?
C9 N2 C6 C7 . . -1.66(13) ?
C4 C5 C6 N2 . . 5.22(19) ?
C11 C5 C6 N2 . . -173.41(11) ?
C4 C5 C6 C7 . . -178.73(12) ?
C11 C5 C6 C7 . . 2.64(17) yes
N2 C6 C7 C8 . . 1.52(14) ?
C5 C6 C7 C8 . . -175.10(11) ?
C6 C7 C8 C9 . . -0.75(14) ?
C6 N2 C9 C10 . . -177.49(11) ?
C6 N2 C9 C8 . . 1.19(13) ?
C7 C8 C9 N2 . . -0.24(14) ?
C7 C8 C9 C10 . . 178.44(12) ?
N2 C9 C10 C1 . 3_565 -3.18(19) ?
C8 C9 C10 C1 . 3_565 178.36(12) ?
N2 C9 C10 C16 . . 174.91(11) ?
C8 C9 C10 C16 . . -3.55(18) ?
C4 C5 C11 C12 . . -101(4) ?
C6 C5 C11 C12 . . 78(4) ?
C5 C11 C12 Si1 . . -28(7) ?
C13 Si1 C12 C11 . . -105(4) ?
C15 Si1 C12 C11 . . 137(4) ?
C14 Si1 C12 C11 . . 17(4) ?
C9 C10 C16 C21 . . 61.61(16) ?
C1 C10 C16 C21 3_565 . -120.15(14) ?
C9 C10 C16 C17 . . -117.73(13) ?
C1 C10 C16 C17 3_565 . 60.51(16) yes
C21 C16 C17 C18 . . -0.31(19) ?
C10 C16 C17 C18 . . 179.04(11) ?
C16 C17 C18 C19 . . -1.02(18) ?
C16 C17 C18 C22 . . 177.24(12) ?
C17 C18 C19 C20 . . 1.19(19) ?
C22 C18 C19 C20 . . -177.02(12) ?
C18 C19 C20 C21 . . -0.03(19) ?
C18 C19 C20 C26 . . 179.92(12) ?
C17 C16 C21 C20 . . 1.53(19) ?
C10 C16 C21 C20 . . -177.80(12) ?
C19 C20 C21 C16 . . -1.36(19) ?
C26 C20 C21 C16 . . 178.69(12) ?
C17 C18 C22 C25 . . 174.22(13) ?
C19 C18 C22 C25 . . -7.61(18) ?
C17 C18 C22 C24 . . 53.13(16) ?
C19 C18 C22 C24 . . -128.70(14) ?
C17 C18 C22 C23 . . -65.95(16) ?
C19 C18 C22 C23 . . 112.22(15) ?
C19 C20 C26 C27 . . 0.5(2) ?
C21 C20 C26 C27 . . -179.60(14) ?
C19 C20 C26 C28 . . 120.68(14) ?
C21 C20 C26 C28 . . -59.37(17) ?
C19 C20 C26 C29 . . -119.36(14) ?
C21 C20 C26 C29 . . 60.59(16) ?