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#$Date: 2022-09-26 11:46:23 +0300 (Mon, 26 Sep 2022) $
#$Revision: 278172 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/58/8105864.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_8105864
loop_
_publ_author_name
'Tan, Yee Seng'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of tetrakis(O,O′-diisopropyldithiophosphato-κ2
 S,S′)-(μ2-1,2-bis(4-pyridylmethylene)hydrazine-κ2
 N:N′)zinc(II), C36H66N4O8P4S8Zn2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              827
_journal_page_last               829
_journal_paper_doi               10.1515/ncrs-2019-0133
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C36 H66 N4 O8 P4 S8 Zn2'
_chemical_formula_sum            'C36 H66 N4 O8 P4 S8 Zn2'
_chemical_formula_weight         1194.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                75.6040(10)
_cell_angle_beta                 86.3210(10)
_cell_angle_gamma                83.103(2)
_cell_formula_units_Z            1
_cell_length_a                   7.94960(10)
_cell_length_b                   11.5638(2)
_cell_length_c                   16.5616(2)
_cell_measurement_reflns_used    17065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0360
_cell_measurement_theta_min      5.3460
_cell_volume                     1463.06(4)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2017/1 [3]'
_computing_structure_refinement  'SHELXL-2017/1 [3]'
_computing_structure_solution    'SHELXT 2014/5 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31791
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         3.970
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       prism
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0321P)²+3.4930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4906
_reflns_number_total             5233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0133_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105864
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.757
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.13182(6) 0.55581(5) 0.72672(3) 0.04352(17) Uani 1 1 d . . . . .
S1 S 0.18842(10) 0.45555(7) 0.86473(5) 0.02501(18) Uani 1 1 d . . . . .
S2 S 0.05167(10) 0.34912(7) 0.71701(5) 0.02400(18) Uani 1 1 d . . . . .
S3 S -0.09759(11) 0.67729(8) 0.66614(6) 0.0301(2) Uani 1 1 d . . . . .
S4 S 0.18781(11) 0.78110(7) 0.75900(5) 0.02757(19) Uani 1 1 d . . . . .
P1 P 0.11108(10) 0.31239(7) 0.83603(5) 0.01980(17) Uani 1 1 d . . . . .
P2 P -0.03636(11) 0.81383(7) 0.70957(5) 0.02375(19) Uani 1 1 d . . . . .
O1 O 0.2566(3) 0.20575(19) 0.86011(13) 0.0234(5) Uani 1 1 d . . . . .
O2 O -0.0392(3) 0.2616(2) 0.89677(13) 0.0234(5) Uani 1 1 d . . . . .
O3 O -0.0572(3) 0.9264(2) 0.63286(14) 0.0311(6) Uani 1 1 d . . . . .
O4 O -0.1811(3) 0.8509(2) 0.77127(14) 0.0315(6) Uani 1 1 d . . . . .
N1 N 0.3461(3) 0.5574(2) 0.65253(17) 0.0252(6) Uani 1 1 d . . . . .
N2 N 0.9280(3) 0.4870(3) 0.52601(16) 0.0239(6) Uani 1 1 d . . . . .
C1 C 0.2480(4) 0.0914(3) 0.8367(2) 0.0275(7) Uani 1 1 d . . . . .
H1 H 0.137184 0.093784 0.810595 0.033 Uiso 1 1 calc R U . . .
C2 C 0.2605(6) -0.0073(3) 0.9147(3) 0.0417(9) Uani 1 1 d . . . . .
H2A H 0.161868 0.003355 0.951799 0.062 Uiso 1 1 calc R U . . .
H2B H 0.364329 -0.004868 0.942861 0.062 Uiso 1 1 calc R U . . .
H2C H 0.263635 -0.084929 0.900563 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3924(5) 0.0792(4) 0.7734(2) 0.0396(9) Uani 1 1 d . . . . .
H3A H 0.380010 0.147891 0.724837 0.059 Uiso 1 1 calc R U . . .
H3B H 0.389387 0.004751 0.755662 0.059 Uiso 1 1 calc R U . . .
H3C H 0.500933 0.077249 0.798918 0.059 Uiso 1 1 calc R U . . .
C4 C -0.2051(4) 0.3335(3) 0.8941(2) 0.0296(8) Uani 1 1 d . . . . .
H4 H -0.203222 0.407337 0.847456 0.036 Uiso 1 1 calc R U . . .
C5 C -0.2347(5) 0.3692(4) 0.9763(3) 0.0442(10) Uani 1 1 d . . . . .
H5A H -0.143956 0.415489 0.983744 0.066 Uiso 1 1 calc R U . . .
H5B H -0.235296 0.296800 1.022091 0.066 Uiso 1 1 calc R U . . .
H5C H -0.344167 0.418261 0.976205 0.066 Uiso 1 1 calc R U . . .
C6 C -0.3334(5) 0.2575(4) 0.8776(3) 0.0431(10) Uani 1 1 d . . . . .
H6A H -0.307127 0.239029 0.823202 0.065 Uiso 1 1 calc R U . . .
H6B H -0.446908 0.301287 0.877432 0.065 Uiso 1 1 calc R U . . .
H6C H -0.329962 0.182554 0.921280 0.065 Uiso 1 1 calc R U . . .
C7 C -0.0186(6) 1.0449(3) 0.6386(2) 0.0409(10) Uani 1 1 d . . . . .
H7 H -0.000216 1.043944 0.697978 0.049 Uiso 1 1 calc R U . . .
C8 C -0.1673(8) 1.1318(4) 0.6072(4) 0.0782(19) Uani 1 1 d . . . . .
H8A H -0.265614 1.113899 0.645219 0.117 Uiso 1 1 calc R U . . .
H8B H -0.192888 1.125126 0.551537 0.117 Uiso 1 1 calc R U . . .
H8C H -0.141480 1.213536 0.604165 0.117 Uiso 1 1 calc R U . . .
C9 C 0.1417(8) 1.0740(5) 0.5854(3) 0.0652(15) Uani 1 1 d . . . . .
H9A H 0.233916 1.010575 0.604401 0.098 Uiso 1 1 calc R U . . .
H9B H 0.173745 1.150991 0.590711 0.098 Uiso 1 1 calc R U . . .
H9C H 0.120535 1.079290 0.526887 0.098 Uiso 1 1 calc R U . . .
C10 C -0.2077(5) 0.7719(4) 0.8538(2) 0.0455(11) Uani 1 1 d . . . . .
H10 H -0.113592 0.704982 0.864566 0.055 Uiso 1 1 calc R U . . .
C11 C -0.3734(6) 0.7213(5) 0.8551(3) 0.0654(14) Uani 1 1 d . . . . .
H11A H -0.368880 0.675436 0.812451 0.098 Uiso 1 1 calc R U . . .
H11B H -0.465169 0.787142 0.843493 0.098 Uiso 1 1 calc R U . . .
H11C H -0.394191 0.668442 0.910129 0.098 Uiso 1 1 calc R U . . .
C12 C -0.2030(6) 0.8484(6) 0.9158(3) 0.0669(16) Uani 1 1 d . . . . .
H12A H -0.090898 0.876825 0.912507 0.100 Uiso 1 1 calc R U . . .
H12B H -0.225396 0.800349 0.972274 0.100 Uiso 1 1 calc R U . . .
H12C H -0.289649 0.917442 0.902508 0.100 Uiso 1 1 calc R U . . .
C13 C 0.3663(4) 0.6474(3) 0.5852(2) 0.0288(7) Uani 1 1 d . . . . .
H13 H 0.276343 0.709905 0.570767 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5130(4) 0.6525(3) 0.5360(2) 0.0262(7) Uani 1 1 d . . . . .
H14 H 0.523162 0.717482 0.488494 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6457(4) 0.5622(3) 0.55632(19) 0.0211(6) Uani 1 1 d . . . . .
C16 C 0.6239(4) 0.4684(3) 0.6262(2) 0.0243(7) Uani 1 1 d . . . . .
H16 H 0.712060 0.404995 0.642084 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4736(4) 0.4688(3) 0.6719(2) 0.0262(7) Uani 1 1 d . . . . .
H17 H 0.459137 0.403988 0.719016 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8055(4) 0.5690(3) 0.50667(19) 0.0237(7) Uani 1 1 d . . . . .
H18 H 0.817482 0.634892 0.459970 0.028 Uiso 1 1 calc R U . . .
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N1 Zn S3 114.98(8) . .
N1 Zn S1 111.22(8) . .
S3 Zn S1 132.70(4) . .
N1 Zn S2 97.20(9) . .
S3 Zn S2 99.90(4) . .
S1 Zn S2 83.68(3) . .
N1 Zn S4 90.84(9) . .
S3 Zn S4 78.93(3) . .
S1 Zn S4 90.96(3) . .
S2 Zn S4 171.53(3) . .
P1 S1 Zn 85.65(4) . .
P1 S2 Zn 79.41(4) . .
P2 S3 Zn 91.08(4) . .
P2 S4 Zn 76.21(4) . .
O1 P1 O2 101.17(12) . .
O1 P1 S2 113.30(9) . .
O2 P1 S2 112.07(9) . .
O1 P1 S1 107.14(9) . .
O2 P1 S1 111.50(9) . .
S2 P1 S1 111.21(5) . .
O3 P2 O4 100.61(13) . .
O3 P2 S4 115.02(11) . .
O4 P2 S4 112.40(10) . .
O3 P2 S3 104.48(10) . .
O4 P2 S3 110.56(11) . .
S4 P2 S3 112.88(5) . .
C1 O1 P1 120.39(19) . .
C4 O2 P1 119.6(2) . .
C7 O3 P2 121.4(2) . .
C10 O4 P2 120.2(2) . .
C13 N1 C17 118.4(3) . .
C13 N1 Zn 121.4(2) . .
C17 N1 Zn 120.2(2) . .
C18 N2 N2 111.5(3) . 2_766
O1 C1 C2 107.6(3) . .
O1 C1 C3 107.3(3) . .
C2 C1 C3 113.2(3) . .
O1 C1 H1 109.5 . .
C2 C1 H1 109.5 . .
C3 C1 H1 109.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O2 C4 C6 106.9(3) . .
O2 C4 C5 107.5(3) . .
C6 C4 C5 114.1(3) . .
O2 C4 H4 109.4 . .
C6 C4 H4 109.4 . .
C5 C4 H4 109.4 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O3 C7 C8 106.9(4) . .
O3 C7 C9 107.9(3) . .
C8 C7 C9 111.8(4) . .
O3 C7 H7 110.0 . .
C8 C7 H7 110.0 . .
C9 C7 H7 110.0 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O4 C10 C11 108.1(3) . .
O4 C10 C12 106.2(4) . .
C11 C10 C12 113.8(4) . .
O4 C10 H10 109.6 . .
C11 C10 H10 109.6 . .
C12 C10 H10 109.6 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C13 C14 122.3(3) . .
N1 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C13 C14 C15 119.6(3) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C14 C15 C16 118.0(3) . .
C14 C15 C18 120.2(3) . .
C16 C15 C18 121.8(3) . .
C17 C16 C15 119.2(3) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
N1 C17 C16 122.5(3) . .
N1 C17 H17 118.7 . .
C16 C17 H17 118.7 . .
N2 C18 C15 120.2(3) . .
N2 C18 H18 119.9 . .
C15 C18 H18 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N1 2.034(3) .
Zn S3 2.2858(9) .
Zn S1 2.3366(9) .
Zn S2 2.5912(10) .
Zn S4 2.8762(11) .
S1 P1 2.0044(11) .
S2 P1 1.9859(11) .
S3 P2 2.0103(12) .
S4 P2 1.9648(12) .
P1 O1 1.578(2) .
P1 O2 1.583(2) .
P2 O3 1.578(2) .
P2 O4 1.581(2) .
O1 C1 1.478(4) .
O2 C4 1.469(4) .
O3 C7 1.466(4) .
O4 C10 1.462(4) .
N1 C13 1.339(4) .
N1 C17 1.345(4) .
N2 C18 1.272(4) .
N2 N2 1.404(5) 2_766
C1 C2 1.496(5) .
C1 C3 1.522(5) .
C1 H1 1.0000 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C6 1.503(5) .
C4 C5 1.514(5) .
C4 H4 1.0000 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.487(6) .
C7 C9 1.526(7) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.501(7) .
C10 C12 1.516(7) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.377(5) .
C13 H13 0.9500 .
C14 C15 1.387(4) .
C14 H14 0.9500 .
C15 C16 1.393(4) .
C15 C18 1.468(4) .
C16 C17 1.373(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 P1 O1 C1 71.0(2) . . . .
S2 P1 O1 C1 -49.1(2) . . . .
S1 P1 O1 C1 -172.1(2) . . . .
O1 P1 O2 C4 -179.0(2) . . . .
S2 P1 O2 C4 -58.0(2) . . . .
S1 P1 O2 C4 67.4(2) . . . .
O4 P2 O3 C7 67.2(3) . . . .
S4 P2 O3 C7 -53.8(3) . . . .
S3 P2 O3 C7 -178.1(3) . . . .
O3 P2 O4 C10 -178.8(3) . . . .
S4 P2 O4 C10 -56.0(3) . . . .
S3 P2 O4 C10 71.2(3) . . . .
P1 O1 C1 C2 -124.2(3) . . . .
P1 O1 C1 C3 113.6(3) . . . .
P1 O2 C4 C6 123.5(3) . . . .
P1 O2 C4 C5 -113.6(3) . . . .
P2 O3 C7 C8 -129.6(4) . . . .
P2 O3 C7 C9 110.0(3) . . . .
P2 O4 C10 C11 -110.8(3) . . . .
P2 O4 C10 C12 126.7(3) . . . .
C17 N1 C13 C14 -0.6(5) . . . .
Zn N1 C13 C14 177.4(3) . . . .
N1 C13 C14 C15 -0.2(6) . . . .
C13 C14 C15 C16 0.5(5) . . . .
C13 C14 C15 C18 -177.4(3) . . . .
C14 C15 C16 C17 0.0(5) . . . .
C18 C15 C16 C17 177.9(3) . . . .
C13 N1 C17 C16 1.2(5) . . . .
Zn N1 C17 C16 -176.9(3) . . . .
C15 C16 C17 N1 -0.9(5) . . . .
N2 N2 C18 C15 -176.8(3) 2_766 . . .
C14 C15 C18 N2 179.1(3) . . . .
C16 C15 C18 N2 1.3(5) . . . .
