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#$Date: 2022-10-26 12:21:10 +0300 (Wed, 26 Oct 2022) $
#$Revision: 278808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105983.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_8105983
loop_
_publ_author_name
'Liao, Yang'
'Yan, Rong-Ling'
_publ_section_title
;
 Crystal structure of
 bis[(2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylato-κ1O)
 (5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′)]nickel(II),
 C40H60Cl2N4NiO8
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1215
_journal_page_last               1216
_journal_paper_doi               10.1515/ncrs-2019-0342
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C40 H60 Cl2 N4 Ni O8'
_chemical_formula_weight         854.53
_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   mixed
_cell_angle_alpha                100.0600(10)
_cell_angle_beta                 101.8540(10)
_cell_angle_gamma                91.6750(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2372(8)
_cell_length_b                   9.7100(10)
_cell_length_c                   13.7518(14)
_cell_measurement_reflns_used    4602
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.39
_cell_volume                     1057.48(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11959
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         1.540
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.8412
_exptl_absorpt_correction_T_min  0.7931
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0311
_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)+(0.0345P)²+0.2532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4049
_reflns_number_total             4718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0342_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105983
_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   0.793
_shelx_estimated_absorpt_t_max   0.841
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
Ni1 Ni 0.0000 0.0000 0.5000 0.01803(8) Uani 1 2 d S . P . .
Cl1 Cl -0.80306(6) -0.43462(6) 0.02763(5) 0.05609(15) Uani 1 1 d . . . . .
O1 O 0.02406(13) 0.11517(11) 0.38608(7) 0.0241(2) Uani 1 1 d . . . . .
O2 O 0.22135(15) 0.02178(14) 0.31014(9) 0.0361(3) Uani 1 1 d . . . . .
O3 O -0.10606(13) -0.03727(11) 0.11327(8) 0.0258(2) Uani 1 1 d . . . . .
O4 O -0.25731(14) 0.11289(11) 0.20570(8) 0.0274(2) Uani 1 1 d . . . . .
N1 N 0.16418(15) 0.13727(13) 0.61645(9) 0.0210(3) Uani 1 1 d . . . . .
H1C H 0.1589 0.1028 0.6732 0.025 Uiso 1 1 d R U . . .
N2 N 0.20816(15) -0.10827(13) 0.48130(9) 0.0207(3) Uani 1 1 d . . . . .
H2C H 0.2430 -0.0808 0.4286 0.025 Uiso 1 1 d R U . . .
C1 C 0.33026(19) 0.10455(16) 0.59801(12) 0.0247(3) Uani 1 1 d . . . . .
H1A H 0.4149 0.1427 0.6577 0.030 Uiso 1 1 calc R U . . .
H1B H 0.3513 0.1464 0.5423 0.030 Uiso 1 1 calc R U . . .
C2 C 0.33684(19) -0.05358(16) 0.57282(12) 0.0242(3) Uani 1 1 d . . . . .
H2A H 0.4457 -0.0770 0.5611 0.029 Uiso 1 1 calc R U . . .
H2B H 0.3171 -0.0954 0.6288 0.029 Uiso 1 1 calc R U . . .
C3 C 0.17889(19) -0.26249(16) 0.45591(12) 0.0246(3) Uani 1 1 d . . . . .
H3 H 0.1333 -0.2937 0.5095 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3372(2) -0.33746(18) 0.44763(16) 0.0383(4) Uani 1 1 d . . . . .
H4A H 0.3128 -0.4370 0.4365 0.057 Uiso 1 1 calc R U . . .
H4B H 0.4192 -0.3088 0.5091 0.057 Uiso 1 1 calc R U . . .
H4C H 0.3791 -0.3138 0.3920 0.057 Uiso 1 1 calc R U . . .
C5 C 0.0497(2) -0.30312(17) 0.35628(12) 0.0277(3) Uani 1 1 d . . . . .
H5A H 0.0638 -0.3997 0.3281 0.033 Uiso 1 1 calc R U . . .
H5B H 0.0775 -0.2462 0.3099 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1355(2) 0.29064(16) 0.64363(12) 0.0252(3) Uani 1 1 d . . . . .
C7 C 0.1874(2) 0.37239(17) 0.56875(13) 0.0317(4) Uani 1 1 d . . . . .
H7A H 0.1395 0.3254 0.5010 0.048 Uiso 1 1 calc R U . . .
H7B H 0.3064 0.3782 0.5786 0.048 Uiso 1 1 calc R U . . .
H7C H 0.1492 0.4651 0.5794 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2344(2) 0.35100(19) 0.75061(14) 0.0401(4) Uani 1 1 d . . . . .
H8A H 0.3504 0.3383 0.7540 0.060 Uiso 1 1 calc R U . . .
H8B H 0.1964 0.3033 0.7982 0.060 Uiso 1 1 calc R U . . .
H8C H 0.2182 0.4492 0.7667 0.060 Uiso 1 1 calc R U . . .
C9 C 0.10054(19) 0.09434(15) 0.31440(11) 0.0220(3) Uani 1 1 d . . . . .
C10 C 0.0395(2) 0.17123(16) 0.22514(11) 0.0242(3) Uani 1 1 d . . . . .
C11 C 0.1675(2) 0.29214(19) 0.23204(14) 0.0394(4) Uani 1 1 d . . . . .
H11A H 0.2733 0.2555 0.2277 0.059 Uiso 1 1 calc R U . . .
H11B H 0.1775 0.3554 0.2953 0.059 Uiso 1 1 calc R U . . .
H11C H 0.1319 0.3413 0.1774 0.059 Uiso 1 1 calc R U . . .
C12 C -0.1317(2) 0.22533(16) 0.22596(12) 0.0289(4) Uani 1 1 d . . . . .
H12A H -0.1305 0.2824 0.2915 0.035 Uiso 1 1 calc R U . . .
H12B H -0.1582 0.2841 0.1754 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0248(2) 0.06932(17) 0.12553(11) 0.0264(3) Uani 1 1 d . . . . .
H13A H 0.0018 0.1199 0.0699 0.032 Uiso 1 1 calc R U . . .
H13B H 0.1292 0.0261 0.1244 0.032 Uiso 1 1 calc R U . . .
C14 C -0.2596(2) 0.02433(17) 0.11254(11) 0.0256(3) Uani 1 1 d . . . . .
H14 H -0.2770 0.0813 0.0580 0.031 Uiso 1 1 d R U . . .
C15 C -0.39533(19) -0.08971(17) 0.09359(11) 0.0256(3) Uani 1 1 d . . . . .
C16 C -0.3986(2) -0.20654(18) 0.01790(12) 0.0307(4) Uani 1 1 d . . . . .
H16 H -0.3157 -0.2133 -0.0192 0.037 Uiso 1 1 calc R U . . .
C17 C -0.5236(2) -0.31253(18) -0.00267(13) 0.0342(4) Uani 1 1 d . . . . .
H17 H -0.5262 -0.3896 -0.0538 0.041 Uiso 1 1 calc R U . . .
C18 C -0.6441(2) -0.30185(18) 0.05391(14) 0.0340(4) Uani 1 1 d . . . . .
C19 C -0.6447(2) -0.18760(19) 0.12889(13) 0.0333(4) Uani 1 1 d . . . . .
H19 H -0.7273 -0.1821 0.1663 0.040 Uiso 1 1 calc R U . . .
C20 C -0.5206(2) -0.08110(18) 0.14776(12) 0.0297(4) Uani 1 1 d . . . . .
H20 H -0.5211 -0.0028 0.1974 0.036 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'
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
N2 Ni1 N2 180.00(6) 2_556 .
N2 Ni1 N1 94.49(5) 2_556 .
N2 Ni1 N1 85.51(5) . .
N2 Ni1 N1 85.51(5) 2_556 2_556
N2 Ni1 N1 94.49(5) . 2_556
N1 Ni1 N1 180.0 . 2_556
N2 Ni1 O1 92.07(4) 2_556 2_556
N2 Ni1 O1 87.93(4) . 2_556
N1 Ni1 O1 85.10(4) . 2_556
N1 Ni1 O1 94.90(4) 2_556 2_556
N2 Ni1 O1 87.93(4) 2_556 .
N2 Ni1 O1 92.07(4) . .
N1 Ni1 O1 94.90(4) . .
N1 Ni1 O1 85.10(4) 2_556 .
O1 Ni1 O1 180.0 2_556 .
C9 O1 Ni1 132.37(10) . .
C14 O3 C13 110.06(11) . .
C14 O4 C12 111.20(12) . .
C1 N1 C6 116.21(12) . .
C1 N1 Ni1 103.94(9) . .
C6 N1 Ni1 122.06(9) . .
C1 N1 H1C 104.3 . .
C6 N1 H1C 104.2 . .
Ni1 N1 H1C 104.2 . .
C2 N2 C3 115.55(12) . .
C2 N2 Ni1 105.33(9) . .
C3 N2 Ni1 115.03(9) . .
C2 N2 H2C 106.8 . .
C3 N2 H2C 106.9 . .
Ni1 N2 H2C 106.7 . .
N1 C1 C2 108.86(12) . .
N1 C1 H1A 109.9 . .
C2 C1 H1A 109.9 . .
N1 C1 H1B 109.9 . .
C2 C1 H1B 109.9 . .
H1A C1 H1B 108.3 . .
N2 C2 C1 108.64(12) . .
N2 C2 H2A 110.0 . .
C1 C2 H2A 110.0 . .
N2 C2 H2B 110.0 . .
C1 C2 H2B 110.0 . .
H2A C2 H2B 108.3 . .
N2 C3 C4 112.98(13) . .
N2 C3 C5 109.31(12) . .
C4 C3 C5 109.76(13) . .
N2 C3 H3 108.2 . .
C4 C3 H3 108.2 . .
C5 C3 H3 108.2 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 C6 119.53(13) . 2_556
C3 C5 H5A 107.4 . .
C6 C5 H5A 107.4 2_556 .
C3 C5 H5B 107.4 . .
C6 C5 H5B 107.4 2_556 .
H5A C5 H5B 107.0 . .
N1 C6 C7 110.82(12) . .
N1 C6 C8 109.90(13) . .
C7 C6 C8 109.61(14) . .
N1 C6 C5 108.05(12) . 2_556
C7 C6 C5 110.67(13) . 2_556
C8 C6 C5 107.72(13) . 2_556
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O2 C9 O1 126.37(14) . .
O2 C9 C10 117.37(13) . .
O1 C9 C10 116.24(13) . .
C12 C10 C13 106.85(13) . .
C12 C10 C11 110.69(13) . .
C13 C10 C11 109.75(13) . .
C12 C10 C9 111.97(12) . .
C13 C10 C9 109.43(12) . .
C11 C10 C9 108.13(13) . .
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 . .
O4 C12 C10 111.63(12) . .
O4 C12 H12A 109.3 . .
C10 C12 H12A 109.3 . .
O4 C12 H12B 109.3 . .
C10 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
O3 C13 C10 110.52(12) . .
O3 C13 H13A 109.5 . .
C10 C13 H13A 109.5 . .
O3 C13 H13B 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
O4 C14 O3 110.87(12) . .
O4 C14 C15 109.23(13) . .
O3 C14 C15 108.94(12) . .
O4 C14 H14 108.9 . .
O3 C14 H14 107.6 . .
C15 C14 H14 111.3 . .
C20 C15 C16 118.74(16) . .
C20 C15 C14 121.89(14) . .
C16 C15 C14 119.36(14) . .
C17 C16 C15 120.83(16) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C18 C17 C16 118.87(16) . .
C18 C17 H17 120.6 . .
C16 C17 H17 120.6 . .
C17 C18 C19 121.70(16) . .
C17 C18 Cl1 119.06(14) . .
C19 C18 Cl1 119.22(14) . .
C18 C19 C20 118.95(16) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
C19 C20 C15 120.89(16) . .
C19 C20 H20 119.6 . .
C15 C20 H20 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.0745(12) 2_556
Ni1 N2 2.0745(12) .
Ni1 N1 2.1046(12) .
Ni1 N1 2.1046(12) 2_556
Ni1 O1 2.1143(10) 2_556
Ni1 O1 2.1144(10) .
Cl1 C18 1.7469(18) .
O1 C9 1.2659(17) .
O2 C9 1.2413(19) .
O3 C14 1.4136(18) .
O3 C13 1.4354(18) .
O4 C14 1.4090(18) .
O4 C12 1.4314(19) .
N1 C1 1.4754(19) .
N1 C6 1.5084(19) .
N1 H1C 0.9099 .
N2 C2 1.4748(19) .
N2 C3 1.4779(19) .
N2 H2C 0.9100 .
C1 C2 1.519(2) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.527(2) .
C3 C5 1.534(2) .
C3 H3 0.9800 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.535(2) 2_556
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.523(2) .
C6 C8 1.533(2) .
C6 C5 1.535(2) 2_556
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.551(2) .
C10 C12 1.521(2) .
C10 C13 1.524(2) .
C10 C11 1.532(2) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.500(2) .
C14 H14 0.9976 .
C15 C20 1.388(2) .
C15 C16 1.395(2) .
C16 C17 1.384(2) .
C16 H16 0.9300 .
C17 C18 1.377(2) .
C17 H17 0.9300 .
C18 C19 1.377(3) .
C19 C20 1.385(2) .
C19 H19 0.9300 .
C20 H20 0.9300 .
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
C6 N1 C1 C2 179.47(12) . . . .
Ni1 N1 C1 C2 -43.50(13) . . . .
C3 N2 C2 C1 -170.32(12) . . . .
Ni1 N2 C2 C1 -42.19(13) . . . .
N1 C1 C2 N2 60.17(15) . . . .
C2 N2 C3 C4 -54.27(18) . . . .
Ni1 N2 C3 C4 -177.42(11) . . . .
C2 N2 C3 C5 -176.80(12) . . . .
Ni1 N2 C3 C5 60.05(14) . . . .
N2 C3 C5 C6 -79.13(17) . . . 2_556
C4 C3 C5 C6 156.43(14) . . . 2_556
C1 N1 C6 C7 50.10(17) . . . .
Ni1 N1 C6 C7 -78.59(14) . . . .
C1 N1 C6 C8 -71.20(17) . . . .
Ni1 N1 C6 C8 160.11(11) . . . .
C1 N1 C6 C5 171.51(12) . . . 2_556
Ni1 N1 C6 C5 42.82(15) . . . 2_556
Ni1 O1 C9 O2 -23.2(2) . . . .
Ni1 O1 C9 C10 158.77(10) . . . .
O2 C9 C10 C12 165.69(14) . . . .
O1 C9 C10 C12 -16.13(18) . . . .
O2 C9 C10 C13 47.41(19) . . . .
O1 C9 C10 C13 -134.41(14) . . . .
O2 C9 C10 C11 -72.11(17) . . . .
O1 C9 C10 C11 106.07(16) . . . .
C14 O4 C12 C10 -56.97(16) . . . .
C13 C10 C12 O4 52.56(16) . . . .
C11 C10 C12 O4 172.02(13) . . . .
C9 C10 C12 O4 -67.24(16) . . . .
C14 O3 C13 C10 60.51(15) . . . .
C12 C10 C13 O3 -54.31(16) . . . .
C11 C10 C13 O3 -174.38(13) . . . .
C9 C10 C13 O3 67.11(16) . . . .
C12 O4 C14 O3 61.21(16) . . . .
C12 O4 C14 C15 -178.73(11) . . . .
C13 O3 C14 O4 -63.05(15) . . . .
C13 O3 C14 C15 176.72(11) . . . .
O4 C14 C15 C20 15.42(19) . . . .
O3 C14 C15 C20 136.66(14) . . . .
O4 C14 C15 C16 -166.05(13) . . . .
O3 C14 C15 C16 -44.81(18) . . . .
C20 C15 C16 C17 -0.4(2) . . . .
C14 C15 C16 C17 -178.93(14) . . . .
C15 C16 C17 C18 -0.9(3) . . . .
C16 C17 C18 C19 1.2(3) . . . .
C16 C17 C18 Cl1 179.50(13) . . . .
C17 C18 C19 C20 -0.1(3) . . . .
Cl1 C18 C19 C20 -178.48(12) . . . .
C18 C19 C20 C15 -1.2(2) . . . .
C16 C15 C20 C19 1.4(2) . . . .
C14 C15 C20 C19 179.93(14) . . . .
