#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179788 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/84/7008476.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_7008476
loop_
_publ_author_name
'Bishop, Michael M.'
'Lindoy, Leonard F.'
'Parkin, Andrew'
'Turner, Peter'
_publ_section_title
;
 Towards a system for the systematic structural study of intermolecular
 interactions in crystals of transition metal complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2563
_journal_page_last               2571
_journal_paper_doi               10.1039/b503381k
_journal_year                    2005
_chemical_formula_sum            'C36 H40 Cl2 Cu N8 O14'
_chemical_formula_weight         943.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.488(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.982(2)
_cell_length_b                   13.361(3)
_cell_length_c                   14.624(3)
_cell_measurement_reflns_used    1019
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.472
_cell_measurement_theta_min      3.099
_cell_volume                     2067.9(7)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;
teXsan for Windows (MSC, 1997)
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII (Johnson,C.K., 1976).
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length
of fibre supported on a thin piece of copper wire
inserted in a copper mounting pin. The crystal was
quenched in a cold nitrogen gas stream from an
Oxford Cryosystems Cryostream.
;
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18913
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0.1
_diffrn_standards_number         289
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian (Coppens et al., 1965)
XPREP (Bruker, 1995)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4653
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.370
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0278
_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)+(0.03P)²+0.5P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                4230
_reflns_number_total             4653
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b503381k.txt
_cod_data_source_block           3a
_cod_original_cell_volume        2068.0(7)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7008476
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_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
Cu1 Cu 1.0000 0.0000 0.5000 0.01663(8) Uani 1 2 d S . .
O1 O 0.69370(9) 0.08878(8) 0.46769(7) 0.0228(2) Uani 1 1 d . . .
O2 O 1.17706(9) 0.06474(8) 0.28739(7) 0.0236(2) Uani 1 1 d . . .
N1 N 0.86831(11) 0.08296(9) 0.40560(8) 0.0176(2) Uani 1 1 d . . .
N2 N 0.78923(11) 0.17806(9) 0.27516(9) 0.0194(2) Uani 1 1 d D . .
H2N H 0.7816(16) 0.1898(14) 0.2198(12) 0.027(5) Uiso 1 1 d D . .
N3 N 0.98837(11) 0.11188(9) 0.29363(8) 0.0187(2) Uani 1 1 d D . .
H3N H 0.9945(17) 0.1468(13) 0.2509(12) 0.027(5) Uiso 1 1 d D . .
N4 N 1.10003(12) 0.00002(9) 0.40916(9) 0.0197(2) Uani 1 1 d . . .
H4N H 1.1666(19) -0.0263(14) 0.4309(13) 0.027(5) Uiso 1 1 d . . .
C1 C 0.74485(13) 0.10754(10) 0.40569(10) 0.0182(3) Uani 1 1 d . . .
C2 C 0.67992(13) 0.16520(10) 0.31386(10) 0.0181(3) Uani 1 1 d . . .
C3 C 0.88509(13) 0.12322(10) 0.32517(9) 0.0175(3) Uani 1 1 d . . .
C4 C 1.09183(13) 0.05422(10) 0.33610(10) 0.0188(3) Uani 1 1 d . . .
C5 C 1.29526(15) 0.01118(13) 0.32070(13) 0.0310(4) Uani 1 1 d . . .
H5A H 1.3355 0.0299 0.3867 0.046 Uiso 1 1 calc R . .
H5B H 1.3514 0.0285 0.2810 0.046 Uiso 1 1 calc R . .
H5C H 1.2789 -0.0610 0.3169 0.046 Uiso 1 1 calc R . .
C6 C 0.62772(14) 0.26421(10) 0.33918(10) 0.0202(3) Uani 1 1 d . . .
C7 C 0.69742(15) 0.35182(12) 0.34560(11) 0.0273(3) Uani 1 1 d . . .
H7 H 0.7771 0.3509 0.3317 0.033 Uiso 1 1 calc R . .
C8 C 0.65115(18) 0.44096(12) 0.37226(12) 0.0351(4) Uani 1 1 d . . .
H8 H 0.6995 0.5006 0.3768 0.042 Uiso 1 1 calc R . .
C9 C 0.5351(2) 0.44297(13) 0.39215(12) 0.0381(4) Uani 1 1 d . . .
H9 H 0.5033 0.5041 0.4097 0.046 Uiso 1 1 calc R . .
C10 C 0.46508(18) 0.35569(14) 0.38656(13) 0.0379(4) Uani 1 1 d . . .
H10 H 0.3854 0.3570 0.4005 0.045 Uiso 1 1 calc R . .
C11 C 0.51143(16) 0.26613(12) 0.36057(12) 0.0287(3) Uani 1 1 d . . .
H11 H 0.4638 0.2063 0.3574 0.034 Uiso 1 1 calc R . .
C12 C 0.58254(13) 0.10051(11) 0.24429(10) 0.0199(3) Uani 1 1 d . . .
C13 C 0.57801(14) -0.00297(11) 0.25456(12) 0.0242(3) Uani 1 1 d . . .
H13 H 0.6301 -0.0345 0.3093 0.029 Uiso 1 1 calc R . .
C14 C 0.49673(15) -0.06021(12) 0.18416(12) 0.0301(3) Uani 1 1 d . . .
H14 H 0.4930 -0.1307 0.1915 0.036 Uiso 1 1 calc R . .
C15 C 0.42160(16) -0.01482(13) 0.10375(13) 0.0332(4) Uani 1 1 d . . .
H15 H 0.3673 -0.0541 0.0556 0.040 Uiso 1 1 calc R . .
C16 C 0.42578(16) 0.08839(14) 0.09373(12) 0.0335(4) Uani 1 1 d . . .
H16 H 0.3738 0.1197 0.0387 0.040 Uiso 1 1 calc R . .
C17 C 0.50532(14) 0.14593(12) 0.16355(11) 0.0268(3) Uani 1 1 d . . .
H17 H 0.5073 0.2165 0.1564 0.032 Uiso 1 1 calc R . .
O7 O 1.03928(13) 0.23371(12) 0.15565(10) 0.0485(4) Uani 1 1 d . . .
H7O H 0.9823 0.2562 0.1099 0.073 Uiso 1 1 calc R . .
C18 C 1.15304(18) 0.22384(15) 0.12818(14) 0.0401(4) Uani 1 1 d . . .
H18A H 1.1568 0.2759 0.0818 0.060 Uiso 1 1 calc R . .
H18B H 1.1557 0.1578 0.0997 0.060 Uiso 1 1 calc R . .
H18C H 1.2253 0.2310 0.1841 0.060 Uiso 1 1 calc R . .
Cl1 Cl 1.22122(4) 0.21983(3) 0.52737(2) 0.02683(10) Uani 1 1 d . . .
O3 O 1.33119(14) 0.16728(11) 0.51789(13) 0.0595(4) Uani 1 1 d . . .
O4 O 1.1405(2) 0.24102(11) 0.43725(11) 0.0765(6) Uani 1 1 d . . .
O5 O 1.26178(12) 0.31343(8) 0.57746(8) 0.0317(3) Uani 1 1 d . . .
O6 O 1.15970(15) 0.15935(10) 0.58195(10) 0.0494(4) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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 Cu1 N4 180.0 3_756 . ?
N4 Cu1 N1 88.01(5) 3_756 3_756 ?
N4 Cu1 N1 91.99(5) . 3_756 ?
N4 Cu1 N1 91.99(5) 3_756 . ?
N4 Cu1 N1 88.01(5) . . ?
N1 Cu1 N1 180.00(6) 3_756 . ?
C4 O2 C5 117.69(12) . . ?
C3 N1 C1 105.41(11) . . ?
C3 N1 Cu1 124.70(9) . . ?
C1 N1 Cu1 129.85(9) . . ?
C3 N2 C2 109.41(11) . . ?
C3 N2 H2N 120.9(13) . . ?
C2 N2 H2N 122.3(13) . . ?
C3 N3 C4 125.43(12) . . ?
C3 N3 H3N 117.4(13) . . ?
C4 N3 H3N 116.7(13) . . ?
C4 N4 Cu1 130.49(11) . . ?
C4 N4 H4N 115.9(14) . . ?
Cu1 N4 H4N 110.8(14) . . ?
O1 C1 N1 126.58(13) . . ?
O1 C1 C2 123.60(12) . . ?
N1 C1 C2 109.82(11) . . ?
N2 C2 C6 113.02(11) . . ?
N2 C2 C12 107.93(11) . . ?
C6 C2 C12 114.17(11) . . ?
N2 C2 C1 99.10(11) . . ?
C6 C2 C1 109.69(11) . . ?
C12 C2 C1 111.95(11) . . ?
N2 C3 N3 119.38(13) . . ?
N2 C3 N1 115.25(12) . . ?
N3 C3 N1 125.37(13) . . ?
N4 C4 O2 127.49(13) . . ?
N4 C4 N3 124.19(13) . . ?
O2 C4 N3 108.32(12) . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 119.41(14) . . ?
C7 C6 C2 120.75(13) . . ?
C11 C6 C2 119.77(13) . . ?
C6 C7 C8 120.33(16) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.16(16) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.98(16) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.07(17) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 120.05(16) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C13 C12 C17 119.45(14) . . ?
C13 C12 C2 121.83(13) . . ?
C17 C12 C2 118.40(13) . . ?
C12 C13 C14 119.88(15) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.34(15) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.74(15) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.34(16) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 120.22(15) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C18 O7 H7O 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 Cl1 O6 111.34(11) . . ?
O4 Cl1 O3 110.14(12) . . ?
O6 Cl1 O3 108.27(10) . . ?
O4 Cl1 O5 109.25(8) . . ?
O6 Cl1 O5 109.37(8) . . ?
O3 Cl1 O5 108.43(8) . . ?
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
Cu1 N4 1.9367(13) 3_756 ?
Cu1 N4 1.9367(13) . ?
Cu1 N1 2.0396(12) 3_756 ?
Cu1 N1 2.0396(12) . ?
O1 C1 1.2135(17) . ?
O2 C4 1.3265(17) . ?
O2 C5 1.4480(18) . ?
N1 C3 1.3499(18) . ?
N1 C1 1.3955(18) . ?
N2 C3 1.3300(18) . ?
N2 C2 1.4676(18) . ?
N2 H2N 0.806(16) . ?
N3 C3 1.3424(18) . ?
N3 C4 1.3760(18) . ?
N3 H3N 0.797(16) . ?
N4 C4 1.2738(19) . ?
N4 H4N 0.80(2) . ?
C1 C2 1.5472(19) . ?
C2 C6 1.5263(19) . ?
C2 C12 1.5313(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.388(2) . ?
C6 C11 1.394(2) . ?
C7 C8 1.391(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.393(2) . ?
C12 C17 1.395(2) . ?
C13 C14 1.397(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
O7 C18 1.417(2) . ?
O7 H7O 0.8400 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cl1 O4 1.4070(14) . ?
Cl1 O6 1.4264(13) . ?
Cl1 O3 1.4353(15) . ?
Cl1 O5 1.4576(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7O O3 0.84 2.10 2.928(2) 167.6 4_565
O7 H7O O5 0.84 2.52 3.022(2) 119.5 4_565
N2 H2N O5 0.806(16) 2.035(17) 2.8278(18) 167.5(18) 4_565
N3 H3N O7 0.797(16) 1.974(17) 2.7633(18) 170.7(18) .
N4 H4N O1 0.80(2) 2.01(2) 2.7576(17) 156.3(19) 3_756
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu1 N1 C3 171.30(11) 3_756 . . . ?
N4 Cu1 N1 C3 -8.70(11) . . . . ?
N1 Cu1 N1 C3 -61(100) 3_756 . . . ?
N4 Cu1 N1 C1 -11.37(12) 3_756 . . . ?
N4 Cu1 N1 C1 168.63(12) . . . . ?
N1 Cu1 N1 C1 117(100) 3_756 . . . ?
N4 Cu1 N4 C4 134(100) 3_756 . . . ?
N1 Cu1 N4 C4 -164.57(14) 3_756 . . . ?
N1 Cu1 N4 C4 15.43(14) . . . . ?
C3 N1 C1 O1 -176.91(14) . . . . ?
Cu1 N1 C1 O1 5.4(2) . . . . ?
C3 N1 C1 C2 2.26(14) . . . . ?
Cu1 N1 C1 C2 -175.46(9) . . . . ?
C3 N2 C2 C6 125.79(12) . . . . ?
C3 N2 C2 C12 -106.97(13) . . . . ?
C3 N2 C2 C1 9.76(14) . . . . ?
O1 C1 C2 N2 171.96(13) . . . . ?
N1 C1 C2 N2 -7.24(14) . . . . ?
O1 C1 C2 C6 53.41(18) . . . . ?
N1 C1 C2 C6 -125.79(12) . . . . ?
O1 C1 C2 C12 -74.41(17) . . . . ?
N1 C1 C2 C12 106.39(13) . . . . ?
C2 N2 C3 N3 170.09(12) . . . . ?
C2 N2 C3 N1 -9.91(16) . . . . ?
C4 N3 C3 N2 -177.27(13) . . . . ?
C4 N3 C3 N1 2.7(2) . . . . ?
C1 N1 C3 N2 4.64(16) . . . . ?
Cu1 N1 C3 N2 -177.49(9) . . . . ?
C1 N1 C3 N3 -175.36(13) . . . . ?
Cu1 N1 C3 N3 2.51(19) . . . . ?
Cu1 N4 C4 O2 165.43(11) . . . . ?
Cu1 N4 C4 N3 -15.5(2) . . . . ?
C5 O2 C4 N4 -1.6(2) . . . . ?
C5 O2 C4 N3 179.18(12) . . . . ?
C3 N3 C4 N4 3.5(2) . . . . ?
C3 N3 C4 O2 -177.27(12) . . . . ?
N2 C2 C6 C7 -14.52(18) . . . . ?
C12 C2 C6 C7 -138.40(14) . . . . ?
C1 C2 C6 C7 95.03(15) . . . . ?
N2 C2 C6 C11 168.57(13) . . . . ?
C12 C2 C6 C11 44.68(18) . . . . ?
C1 C2 C6 C11 -81.89(16) . . . . ?
C11 C6 C7 C8 -0.6(2) . . . . ?
C2 C6 C7 C8 -177.54(14) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C6 -0.7(3) . . . . ?
C7 C6 C11 C10 1.1(2) . . . . ?
C2 C6 C11 C10 178.03(14) . . . . ?
N2 C2 C12 C13 93.67(15) . . . . ?
C6 C2 C12 C13 -139.75(14) . . . . ?
C1 C2 C12 C13 -14.37(18) . . . . ?
N2 C2 C12 C17 -79.76(15) . . . . ?
C6 C2 C12 C17 46.82(17) . . . . ?
C1 C2 C12 C17 172.20(13) . . . . ?
C17 C12 C13 C14 0.1(2) . . . . ?
C2 C12 C13 C14 -173.24(13) . . . . ?
C12 C13 C14 C15 0.7(2) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C16 C17 C12 0.4(3) . . . . ?
C13 C12 C17 C16 -0.7(2) . . . . ?
C2 C12 C17 C16 172.92(14) . . . . ?
