#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307471.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_4307471
loop_
_publ_author_name
'Nicolai Lehnert'
'Ursula Cornelissen'
'Frank Neese'
'Tetsuya Ono'
'Yuki Noguchi'
'Ken-ichi Okamoto'
'Kiyoshi Fujisawa'
_publ_section_title
;
Synthesis and Spectroscopic Characterization of Copper(II)-Nitrito
Complexes with Hydrotris(pyrazolyl)borate and Related Coligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3916
_journal_page_last               3933
_journal_paper_doi               10.1021/ic0619355
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C20 H34 Cl2 Cu N6 O4 '
_chemical_formula_sum            'C20 H34 Cl2 Cu N6 O4'
_chemical_formula_weight         556.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.679(2)
_cell_angle_beta                 98.948(2)
_cell_angle_gamma                114.061(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2462(5)
_cell_length_b                   9.7908(5)
_cell_length_c                   18.3590(9)
_cell_measurement_reflns_used    293
_cell_measurement_temperature    183.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1332.32(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.9843
_diffrn_measured_fraction_theta_max 0.9843
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11046
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             582.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.63
_refine_diff_density_min         -3.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.962
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     332
_refine_ls_number_reflns         9921
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                9921
_reflns_number_total             10900
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0619355-file001_4.cif
_cod_data_source_block           '_[Cu(L1'')(ONO)2]_(4)'
_cod_original_cell_volume        1332.32(12)
_cod_original_formula_sum        'C20 H34 Cl2 Cu N6 O4 '
_cod_database_code               4307471
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Cu1 Cu 0.67543(4) 0.34772(3) 0.29536(2) 0.02119(9) Uani 1.00 1 d . . .
Cl51 Cl 1.1834(2) 0.3913(2) 0.12139(10) 0.1204(6) Uani 1.00 1 d . . .
Cl52 Cl 1.4335(2) 0.6785(2) 0.19936(7) 0.0909(5) Uani 1.00 1 d . . .
O31 O 0.4230(3) 0.2158(3) 0.25002(12) 0.0409(6) Uani 1.00 1 d . . .
O32 O 0.5643(4) 0.0807(3) 0.2678(2) 0.0528(8) Uani 1.00 1 d . . .
O41 O 0.6007(3) 0.2929(2) 0.39469(11) 0.0337(5) Uani 1.00 1 d . . .
O42 O 0.5729(3) 0.4910(3) 0.3658(1) 0.0425(7) Uani 1.00 1 d . . .
N11 N 0.9296(3) 0.4526(2) 0.34378(12) 0.0202(5) Uani 1.00 1 d . . .
N12 N 1.0245(3) 0.6008(2) 0.33386(12) 0.0204(5) Uani 1.00 1 d . . .
N21 N 0.7390(3) 0.4582(2) 0.20329(12) 0.0215(5) Uani 1.00 1 d . . .
N22 N 0.8640(3) 0.6062(2) 0.21534(12) 0.0210(5) Uani 1.00 1 d . . .
N31 N 0.4190(4) 0.0849(3) 0.2485(2) 0.0527(8) Uani 1.00 1 d . . .
N41 N 0.5555(3) 0.3971(3) 0.4123(2) 0.0419(8) Uani 1.00 1 d . . .
C1 C 0.9285(3) 0.6752(3) 0.2889(1) 0.0215(6) Uani 1.00 1 d . . .
C11 C 1.0987(4) 0.2453(4) 0.4801(2) 0.0463(10) Uani 1.00 1 d . . .
C12 C 1.0084(5) 0.1577(4) 0.3436(2) 0.0468(10) Uani 1.00 1 d . . .
C13 C 0.9902(3) 0.2517(3) 0.4067(2) 0.0274(7) Uani 1.00 1 d . . .
C14 C 1.0455(3) 0.4114(3) 0.3870(1) 0.0199(6) Uani 1.00 1 d . . .
C15 C 1.2131(3) 0.5341(3) 0.4056(1) 0.0222(6) Uani 1.00 1 d . . .
C16 C 1.1975(3) 0.6537(3) 0.3709(1) 0.0195(6) Uani 1.00 1 d . . .
C17 C 1.3299(3) 0.8142(3) 0.3719(2) 0.0235(6) Uani 1.00 1 d . . .
C18 C 1.2875(4) 0.9173(3) 0.4206(2) 0.0345(8) Uani 1.00 1 d . . .
C19 C 1.5221(4) 0.8286(3) 0.3981(2) 0.0343(8) Uani 1.00 1 d . . .
C21 C 0.6757(4) 0.1652(4) 0.1013(2) 0.0428(9) Uani 1.00 1 d . . .
C22 C 0.4983(5) 0.2739(4) 0.0158(2) 0.0503(10) Uani 1.00 1 d . . .
C23 C 0.5808(4) 0.2705(3) 0.0960(2) 0.0275(7) Uani 1.00 1 d . . .
C24 C 0.7051(3) 0.4242(3) 0.1303(1) 0.0221(6) Uani 1.00 1 d . . .
C25 C 0.8056(4) 0.5490(3) 0.0954(2) 0.0283(7) Uani 1.00 1 d . . .
C26 C 0.9054(3) 0.6643(3) 0.1501(2) 0.0234(6) Uani 1.00 1 d . . .
C27 C 1.0328(4) 0.8257(3) 0.1474(2) 0.0314(7) Uani 1.00 1 d . . .
C28 C 0.9396(5) 0.9288(4) 0.1563(2) 0.0506(10) Uani 1.00 1 d . . .
C29 C 1.1051(5) 0.8452(4) 0.0741(2) 0.0595(11) Uani 1.00 1 d . . .
C51 C 1.2659(11) 0.4782(6) 0.2001(3) 0.150(3) Uani 1.00 1 d . . .
H1 H 1.0080 0.7773 0.2874 0.025 Uiso 1.00 1 c R . .
H2 H 0.8289 0.6700 0.3105 0.025 Uiso 1.00 1 c R . .
H3 H 1.0261 0.1641 0.5049 0.053 Uiso 1.00 1 c R . .
H4 H 1.1363 0.3366 0.5098 0.053 Uiso 1.00 1 c R . .
H5 H 1.2016 0.2308 0.4717 0.053 Uiso 1.00 1 c R . .
H6 H 1.1073 0.2180 0.3211 0.058 Uiso 1.00 1 c R . .
H7 H 0.9007 0.1218 0.3079 0.058 Uiso 1.00 1 c R . .
H8 H 1.0283 0.0750 0.3627 0.058 Uiso 1.00 1 c R . .
H9 H 0.8668 0.2126 0.4117 0.031 Uiso 1.00 1 c R . .
H10 H 1.3177 0.5349 0.4362 0.026 Uiso 1.00 1 c R . .
H11 H 1.3215 0.8437 0.3229 0.025 Uiso 1.00 1 c R . .
H12 H 1.2076 0.9516 0.3918 0.040 Uiso 1.00 1 c R . .
H13 H 1.3961 1.0008 0.4411 0.039 Uiso 1.00 1 c R . .
H14 H 1.2324 0.8640 0.4594 0.040 Uiso 1.00 1 c R . .
H15 H 1.5522 0.8480 0.4504 0.038 Uiso 1.00 1 c R . .
H16 H 1.6040 0.9089 0.3758 0.038 Uiso 1.00 1 c R . .
H17 H 1.5295 0.7377 0.3843 0.038 Uiso 1.00 1 c R . .
H18 H 0.5926 0.0672 0.1084 0.052 Uiso 1.00 1 c R . .
H19 H 0.7731 0.2002 0.1420 0.052 Uiso 1.00 1 c R . .
H20 H 0.7206 0.1626 0.0569 0.051 Uiso 1.00 1 c R . .
H21 H 0.5840 0.3508 -0.0067 0.054 Uiso 1.00 1 c R . .
H22 H 0.3942 0.2935 0.0150 0.053 Uiso 1.00 1 c R . .
H23 H 0.4653 0.1798 -0.0105 0.053 Uiso 1.00 1 c R . .
H24 H 0.4848 0.2322 0.1232 0.031 Uiso 1.00 1 c R . .
H25 H 0.8055 0.5540 0.0437 0.033 Uiso 1.00 1 c R . .
H26 H 1.1316 0.8510 0.1870 0.033 Uiso 1.00 1 c R . .
H27 H 0.8853 0.9424 0.1090 0.056 Uiso 1.00 1 c R . .
H28 H 1.0257 1.0233 0.1795 0.057 Uiso 1.00 1 c R . .
H29 H 0.8495 0.8852 0.1859 0.056 Uiso 1.00 1 c R . .
H30 H 1.2124 0.8292 0.0802 0.065 Uiso 1.00 1 c R . .
H31 H 1.1305 0.9440 0.0601 0.065 Uiso 1.00 1 c R . .
H32 H 1.0171 0.7745 0.0366 0.065 Uiso 1.00 1 c R . .
H33 H 1.1707 0.4786 0.2231 0.217 Uiso 1.00 1 c R . .
H34 H 1.3259 0.4263 0.2283 0.217 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O41 Cu1 O31 86.98(8) ? . . .
N11 Cu1 O31 172.0(1) ? . . .
N21 Cu1 O31 95.42(8) ? . . .
Cu1 O31 N31 104.1(2) ? . . .
N11 Cu1 O41 90.44(8) ? . . .
N21 Cu1 O41 162.9(1) ? . . .
Cu1 O41 N41 102.6(2) ? . . .
N21 Cu1 N11 89.28(8) ? . . .
Cu1 N11 N12 119.7(2) ? . . .
Cu1 N11 C14 134.4(2) ? . . .
Cu1 N21 N22 116.3(2) ? . . .
Cu1 N21 C24 137.2(2) ? . . .
Cl51 C51 Cl52 114.4(4) ? . . .
O31 N31 O32 114.7(2) ? . . .
O41 N41 O42 113.8(3) ? . . .
N11 N12 C1 117.4(2) ? . . .
C14 N11 N12 105.9(2) ? . . .
N11 N12 C16 111.4(2) ? . . .
N11 C14 C13 120.9(2) ? . . .
N11 C14 C15 109.8(2) ? . . .
C16 N12 C1 131.2(2) ? . . .
N12 C1 N22 111.3(2) ? . . .
N12 C16 C15 105.9(2) ? . . .
N12 C16 C17 122.8(2) ? . . .
N21 N22 C1 119.5(2) ? . . .
C24 N21 N22 106.2(2) ? . . .
N21 N22 C26 110.8(2) ? . . .
N21 C24 C23 121.9(2) ? . . .
N21 C24 C25 109.9(2) ? . . .
C26 N22 C1 129.7(2) ? . . .
N22 C26 C25 105.9(2) ? . . .
N22 C26 C27 121.5(2) ? . . .
C11 C13 C14 110.7(2) ? . . .
C11 C13 C12 112.4(3) ? . . .
C12 C13 C14 109.4(3) ? . . .
C13 C14 C15 129.2(3) ? . . .
C14 C15 C16 106.9(2) ? . . .
C15 C16 C17 131.3(2) ? . . .
C16 C17 C18 111.3(2) ? . . .
C16 C17 C19 110.0(2) ? . . .
C19 C17 C18 110.6(2) ? . . .
C21 C23 C24 111.2(2) ? . . .
C21 C23 C22 111.0(3) ? . . .
C22 C23 C24 111.7(2) ? . . .
C23 C24 C25 128.1(2) ? . . .
C24 C25 C26 107.2(2) ? . . .
C25 C26 C27 132.5(3) ? . . .
C26 C27 C28 110.7(3) ? . . .
C26 C27 C29 109.6(2) ? . . .
C29 C27 C28 110.9(3) ? . . .
Cl51 C51 H33 108.7580 ? . . .
Cl51 C51 H34 107.9798 ? . . .
Cl52 C51 H33 108.2273 ? . . .
Cl52 C51 H34 107.9135 ? . . .
N12 C1 H2 109.0332 ? . . .
N12 C1 H1 108.9733 ? . . .
N22 C1 H2 109.0219 ? . . .
N22 C1 H1 108.9915 ? . . .
H2 C1 H1 109.4590 ? . . .
C11 C13 H9 107.9996 ? . . .
H3 C11 C13 109.4051 ? . . .
H4 C11 C13 109.5681 ? . . .
H5 C11 C13 109.4353 ? . . .
H4 C11 H3 109.4733 ? . . .
H5 C11 H3 109.4748 ? . . .
H5 C11 H4 109.4707 ? . . .
H7 C12 C13 109.2788 ? . . .
C12 C13 H9 108.1363 ? . . .
H8 C12 C13 109.5828 ? . . .
H6 C12 C13 109.5537 ? . . .
H7 C12 H6 109.4725 ? . . .
H8 C12 H6 109.4667 ? . . .
H8 C12 H7 109.4725 ? . . .
H9 C13 C14 107.9974 ? . . .
C14 C15 H10 126.5692 ? . . .
H10 C15 C16 126.5257 ? . . .
C16 C17 H11 108.2767 ? . . .
H11 C17 C18 108.2165 ? . . .
C17 C18 H14 109.4539 ? . . .
C17 C18 H12 109.5472 ? . . .
C17 C18 H13 109.4107 ? . . .
H11 C17 C19 108.3531 ? . . .
C17 C19 H17 109.4545 ? . . .
C17 C19 H15 109.5475 ? . . .
C17 C19 H16 109.4057 ? . . .
H14 C18 H12 109.4652 ? . . .
H13 C18 H12 109.4732 ? . . .
H14 C18 H13 109.4772 ? . . .
H17 C19 H15 109.4746 ? . . .
H16 C19 H15 109.4753 ? . . .
H17 C19 H16 109.4698 ? . . .
C21 C23 H24 107.6716 ? . . .
H18 C21 C23 109.3709 ? . . .
H19 C21 C23 109.4432 ? . . .
H20 C21 C23 109.5899 ? . . .
H19 C21 H18 109.4708 ? . . .
H20 C21 H18 109.4800 ? . . .
H20 C21 H19 109.4724 ? . . .
C22 C23 H24 107.5446 ? . . .
H23 C22 C23 109.5336 ? . . .
H21 C22 C23 109.4444 ? . . .
H22 C22 C23 109.4359 ? . . .
H23 C22 H21 109.4701 ? . . .
H22 C22 H21 109.4731 ? . . .
H23 C22 H22 109.4702 ? . . .
H24 C23 C24 107.5333 ? . . .
C24 C25 H25 126.4262 ? . . .
H25 C25 C26 126.3859 ? . . .
C26 C27 H26 108.4896 ? . . .
H26 C27 C28 108.5089 ? . . .
C27 C28 H29 109.3980 ? . . .
C27 C28 H27 109.4800 ? . . .
C27 C28 H28 109.5290 ? . . .
H26 C27 C29 108.5803 ? . . .
C27 C29 H32 109.5357 ? . . .
C27 C29 H30 109.4615 ? . . .
C27 C29 H31 109.4095 ? . . .
H29 C28 H27 109.4768 ? . . .
H28 C28 H27 109.4726 ? . . .
H29 C28 H28 109.4709 ? . . .
H32 C29 H30 109.4752 ? . . .
H31 C29 H30 109.4746 ? . . .
H32 C29 H31 109.4708 ? . . .
H34 C51 H33 109.4654 ? . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 O31 1.984(2) ? . .
Cu1 O41 2.024(2) ? . .
Cu1 N11 1.970(2) ? . .
Cu1 N21 2.039(2) ? . .
Cl51 C51 1.570(6) ? . .
Cl52 C51 1.885(5) ? . .
O31 N31 1.268(4) ? . .
O32 N31 1.212(5) ? . .
O41 N41 1.274(4) ? . .
O42 N41 1.243(4) ? . .
Cu1 O42 2.370(3) ? . .
O31 O32 2.088(4) ? . .
O41 O42 2.108(4) ? . .
N11 N12 1.370(3) ? . .
N11 C14 1.338(4) ? . .
N12 C1 1.456(4) ? . .
N12 C16 1.361(3) ? . .
N21 N22 1.383(2) ? . .
N21 C24 1.334(3) ? . .
N22 C1 1.422(3) ? . .
N22 C26 1.364(4) ? . .
N31 O31 1.268(4) ? . .
N31 O32 1.212(5) ? . .
C11 C13 1.514(5) ? . .
C12 C13 1.534(5) ? . .
C13 C14 1.506(4) ? . .
C14 C15 1.399(3) ? . .
C15 C16 1.381(4) ? . .
C16 C17 1.502(3) ? . .
C17 C18 1.517(5) ? . .
C17 C19 1.531(4) ? . .
C21 C23 1.524(5) ? . .
C22 C23 1.529(4) ? . .
C23 C24 1.493(3) ? . .
C24 C25 1.397(4) ? . .
C25 C26 1.385(4) ? . .
C26 C27 1.506(3) ? . .
C27 C28 1.518(6) ? . .
C27 C29 1.538(5) ? . .
C1 H1 0.9500 ? . .
C1 H2 0.9500 ? . .
C11 H3 0.9500 ? . .
C11 H4 0.9500 ? . .
C11 H5 0.9500 ? . .
C12 H6 0.9499 ? . .
C12 H7 0.9500 ? . .
C12 H8 0.9500 ? . .
C13 H9 0.9500 ? . .
C15 H10 0.9500 ? . .
C17 H11 0.9499 ? . .
C18 H12 0.9500 ? . .
C18 H13 0.9500 ? . .
C18 H14 0.9499 ? . .
C19 H15 0.9500 ? . .
C19 H16 0.9500 ? . .
C19 H17 0.9500 ? . .
C21 H18 0.9500 ? . .
C21 H19 0.9500 ? . .
C21 H20 0.9499 ? . .
C22 H21 0.9500 ? . .
C22 H22 0.9500 ? . .
C22 H23 0.9499 ? . .
C23 H24 0.9500 ? . .
C25 H25 0.9500 ? . .
C27 H26 0.9500 ? . .
C28 H27 0.9500 ? . .
C28 H28 0.9500 ? . .
C28 H29 0.9500 ? . .
C29 H30 0.9500 ? . .
C29 H31 0.9500 ? . .
C29 H32 0.9500 ? . .
C51 H33 0.9500 ? . .
C51 H34 0.9500 ? . .
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O41 Cu1 O31 N31 -82.4(2) ? . . . .
O31 Cu1 O41 N41 -92.3(1) ? . . . .
O41 Cu1 N11 N12 -123.2(2) ? . . . .
O31 Cu1 N21 N22 148.6(2) ? . . . .
Cu1 O31 N31 O32 -5.8(3) ? . . . .
Cu1 O41 N41 O42 -0.5(2) ? . . . .
Cu1 N11 N12 C1 1.8(3) ? . . . .
Cu1 N11 C14 C13 1.7(4) ? . . . .
N11 N12 C1 N22 -61.2(3) ? . . . .
N11 N12 C16 C15 0.1(3) ? . . . .
Cu1 N21 N22 C1 -5.1(3) ? . . . .
Cu1 N21 C24 C23 4.8(5) ? . . . .
N21 N22 C1 N12 62.7(3) ? . . . .
N21 N22 C26 C25 -0.8(3) ? . . . .
C11 C13 C14 N11 -153.1(3) ? . . . .
C12 C13 C14 N11 82.5(3) ? . . . .
N11 C14 C15 C16 -0.9(3) ? . . . .
C14 C15 C16 N12 0.4(3) ? . . . .
N12 C16 C17 C18 73.4(3) ? . . . .
C21 C23 C24 N21 -80.9(4) ? . . . .
C22 C23 C24 N21 154.5(3) ? . . . .
N21 C24 C25 C26 0.1(3) ? . . . .
C24 C25 C26 N22 0.5(4) ? . . . .
N22 C26 C27 C28 -77.1(4) ? . . . .
