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#$Date: 2022-10-21 12:30:31 +0300 (Fri, 21 Oct 2022) $
#$Revision: 278710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105943.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_8105943
loop_
_publ_author_name
'Qiong, Wang'
'Jia, Guo-Kai'
'Liu, Xiao-Wen'
_publ_section_title
;
 Crystal structure of
 bis[(2-(2-bromophenyl)-5-ethyl-1,3-dioxane-5-carboxylato-κ
 O)-(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ 4
 N,N′,N′′,N′′′)]nickel(II)
 hemihydrate C42H65Br2N4NiO8.5
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1081
_journal_page_last               1082
_journal_paper_doi               10.1515/ncrs-2019-0280
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C42 H65 Br2 N4 Ni O8.5'
_chemical_formula_weight         980.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 117.7550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.852(2)
_cell_length_b                   12.1965(18)
_cell_length_c                   14.166(2)
_cell_measurement_reflns_used    7338
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.28
_cell_volume                     2270.8(6)
_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 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.376
_diffrn_reflns_theta_min         1.549
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.320
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0449
_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)+(0.0607P)²+1.5125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3882
_reflns_number_total             5076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0280_suppl.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C42 H65 Br2 N4 Ni O8.50'
_cod_database_code               8105943
_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   0.432
_shelx_estimated_absorpt_t_max   0.534
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.5000 0.0000 0.0000 0.02973(13) Uani 1 2 d S . P . .
Br1 Br 0.20931(4) 0.08608(4) 0.43324(3) 0.08629(19) Uani 1 1 d . . . . .
O1 O 0.37744(14) 0.02439(14) 0.03662(15) 0.0377(4) Uani 1 1 d . . . . .
O2 O 0.34470(19) -0.13708(18) 0.0879(2) 0.0652(7) Uani 1 1 d . . . . .
O3 O 0.15510(15) 0.02363(16) 0.18742(17) 0.0435(5) Uani 1 1 d . . . . .
O4 O 0.17245(16) 0.18363(16) 0.10980(17) 0.0483(5) Uani 1 1 d . . . . .
N1 N 0.61702(16) 0.00296(18) 0.15847(17) 0.0360(5) Uani 1 1 d . . . . .
H1A H 0.6790 0.0001 0.1503 0.043 Uiso 1 1 calc R U . . .
N2 N 0.49878(16) -0.16757(17) 0.02131(17) 0.0338(5) Uani 1 1 d . . . . .
H2A H 0.4437 -0.1823 0.0392 0.041 Uiso 1 1 calc R U . . .
C1 C 0.1049(3) 0.1726(3) 0.3279(3) 0.0583(9) Uani 1 1 d . . . . .
C2 C 0.1014(2) 0.1895(2) 0.2292(3) 0.0458(7) Uani 1 1 d . . . . .
C3 C 0.0257(3) 0.2558(3) 0.1571(3) 0.0637(9) Uani 1 1 d . . . . .
H3 H 0.0225 0.2688 0.0909 0.076 Uiso 1 1 calc R U . . .
C4 C -0.0460(3) 0.3037(4) 0.1809(5) 0.0900(14) Uani 1 1 d . . . . .
H4 H -0.0971 0.3481 0.1314 0.108 Uiso 1 1 calc R U . . .
C5 C -0.0403(4) 0.2844(5) 0.2788(5) 0.1011(18) Uani 1 1 d . . . . .
H5 H -0.0887 0.3154 0.2949 0.121 Uiso 1 1 calc R U . . .
C6 C 0.0345(4) 0.2209(4) 0.3528(4) 0.0859(14) Uani 1 1 d . . . . .
H6 H 0.0382 0.2101 0.4195 0.103 Uiso 1 1 calc R U . . .
C7 C 0.1772(2) 0.1356(2) 0.2024(2) 0.0405(6) Uani 1 1 d . . . . .
H7 H 0.2457 0.1456 0.2618 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2321(2) -0.0318(2) 0.1706(3) 0.0443(7) Uani 1 1 d . . . . .
H8A H 0.2175 -0.1097 0.1618 0.053 Uiso 1 1 calc R U . . .
H8B H 0.2979 -0.0218 0.2326 0.053 Uiso 1 1 calc R U . . .
C9 C 0.2358(2) 0.0127(2) 0.0723(2) 0.0367(6) Uani 1 1 d . . . . .
C10 C 0.2474(2) 0.1367(2) 0.0846(3) 0.0450(7) Uani 1 1 d . . . . .
H10A H 0.3149 0.1542 0.1408 0.054 Uiso 1 1 calc R U . . .
H10B H 0.2404 0.1685 0.0187 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1362(2) -0.0198(3) -0.0276(3) 0.0569(8) Uani 1 1 d . . . . .
H11A H 0.1213 -0.0958 -0.0201 0.068 Uiso 1 1 calc R U . . .
H11B H 0.0812 0.0242 -0.0290 0.068 Uiso 1 1 calc R U . . .
C12 C 0.1367(3) -0.0070(4) -0.1321(3) 0.0688(10) Uani 1 1 d . . . . .
H12A H 0.1577 0.0661 -0.1378 0.103 Uiso 1 1 calc R U . . .
H12B H 0.0695 -0.0199 -0.1890 0.103 Uiso 1 1 calc R U . . .
H12C H 0.1831 -0.0588 -0.1366 0.103 Uiso 1 1 calc R U . . .
C13 C 0.3273(2) -0.0391(2) 0.0656(2) 0.0383(6) Uani 1 1 d . . . . .
C14 C 0.6145(2) -0.1064(2) 0.2027(2) 0.0453(7) Uani 1 1 d . . . . .
H14A H 0.5611 -0.1086 0.2238 0.054 Uiso 1 1 calc R U . . .
H14B H 0.6789 -0.1209 0.2652 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5948(2) -0.1922(2) 0.1180(2) 0.0423(6) Uani 1 1 d . . . . .
H15A H 0.6507 -0.1930 0.1005 0.051 Uiso 1 1 calc R U . . .
H15B H 0.5905 -0.2641 0.1449 0.051 Uiso 1 1 calc R U . . .
C16 C 0.4783(2) -0.2356(2) -0.0728(2) 0.0431(6) Uani 1 1 d . . . . .
H16 H 0.5313 -0.2206 -0.0938 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4794(3) -0.3579(3) -0.0504(3) 0.0668(10) Uani 1 1 d . . . . .
H17A H 0.5437 -0.3774 0.0085 0.100 Uiso 1 1 calc R U . . .
H17B H 0.4696 -0.3986 -0.1125 0.100 Uiso 1 1 calc R U . . .
H17C H 0.4257 -0.3748 -0.0330 0.100 Uiso 1 1 calc R U . . .
C18 C 0.3757(2) -0.2044(2) -0.1657(2) 0.0469(7) Uani 1 1 d . . . . .
H18A H 0.3274 -0.1989 -0.1377 0.056 Uiso 1 1 calc R U . . .
H18B H 0.3540 -0.2654 -0.2154 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6350(2) 0.0995(2) 0.2307(2) 0.0433(6) Uani 1 1 d . . . . .
C20 C 0.7448(3) 0.0973(3) 0.3228(3) 0.0631(9) Uani 1 1 d . . . . .
H20A H 0.7561 0.0298 0.3615 0.095 Uiso 1 1 calc R U . . .
H20B H 0.7547 0.1579 0.3699 0.095 Uiso 1 1 calc R U . . .
H20C H 0.7920 0.1029 0.2943 0.095 Uiso 1 1 calc R U . . .
C21 C 0.5607(3) 0.1001(3) 0.2765(3) 0.0570(8) Uani 1 1 d . . . . .
H21A H 0.4927 0.0904 0.2200 0.086 Uiso 1 1 calc R U . . .
H21B H 0.5653 0.1689 0.3115 0.086 Uiso 1 1 calc R U . . .
H21C H 0.5771 0.0415 0.3271 0.086 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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 180.0 3_655 .
N2 Ni1 N1 94.58(8) 3_655 .
N2 Ni1 N1 85.42(8) . .
N2 Ni1 N1 85.42(8) 3_655 3_655
N2 Ni1 N1 94.58(8) . 3_655
N1 Ni1 N1 180.0 . 3_655
N2 Ni1 O1 87.94(7) 3_655 .
N2 Ni1 O1 92.06(7) . .
N1 Ni1 O1 96.46(8) . .
N1 Ni1 O1 83.54(8) 3_655 .
N2 Ni1 O1 92.06(7) 3_655 3_655
N2 Ni1 O1 87.94(7) . 3_655
N1 Ni1 O1 83.54(8) . 3_655
N1 Ni1 O1 96.46(8) 3_655 3_655
O1 Ni1 O1 180.0 . 3_655
C13 O1 Ni1 133.64(17) . .
C7 O3 C8 109.6(2) . .
C7 O4 C10 110.9(2) . .
C14 N1 C19 116.8(2) . .
C14 N1 Ni1 105.36(16) . .
C19 N1 Ni1 122.50(17) . .
C14 N1 H1A 103.2 . .
C19 N1 H1A 103.2 . .
Ni1 N1 H1A 103.2 . .
C16 N2 C15 115.3(2) . .
C16 N2 Ni1 115.83(17) . .
C15 N2 Ni1 105.43(16) . .
C16 N2 H2A 106.5 . .
C15 N2 H2A 106.5 . .
Ni1 N2 H2A 106.5 . .
C6 C1 C2 120.9(4) . .
C6 C1 Br1 118.4(3) . .
C2 C1 Br1 120.6(2) . .
C3 C2 C1 118.1(3) . .
C3 C2 C7 121.4(3) . .
C1 C2 C7 120.6(3) . .
C2 C3 C4 121.4(4) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 118.8(5) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C6 C5 C4 121.5(4) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C1 119.3(4) . .
C5 C6 H6 120.3 . .
C1 C6 H6 120.3 . .
O3 C7 O4 111.0(2) . .
O3 C7 C2 108.4(2) . .
O4 C7 C2 109.6(2) . .
O3 C7 H7 109.2 . .
O4 C7 H7 109.2 . .
C2 C7 H7 109.2 . .
O3 C8 C9 110.7(2) . .
O3 C8 H8A 109.5 . .
C9 C8 H8A 109.5 . .
O3 C8 H8B 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
C8 C9 C10 107.5(2) . .
C8 C9 C13 108.6(2) . .
C10 C9 C13 111.0(2) . .
C8 C9 C11 108.6(2) . .
C10 C9 C11 111.6(2) . .
C13 C9 C11 109.5(2) . .
O4 C10 C9 111.4(2) . .
O4 C10 H10A 109.4 . .
C9 C10 H10A 109.4 . .
O4 C10 H10B 109.4 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C12 C11 C9 115.8(3) . .
C12 C11 H11A 108.3 . .
C9 C11 H11A 108.3 . .
C12 C11 H11B 108.3 . .
C9 C11 H11B 108.3 . .
H11A C11 H11B 107.4 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O2 C13 O1 126.1(2) . .
O2 C13 C9 117.9(2) . .
O1 C13 C9 115.9(2) . .
N1 C14 C15 108.7(2) . .
N1 C14 H14A 110.0 . .
C15 C14 H14A 110.0 . .
N1 C14 H14B 110.0 . .
C15 C14 H14B 110.0 . .
H14A C14 H14B 108.3 . .
N2 C15 C14 109.9(2) . .
N2 C15 H15A 109.7 . .
C14 C15 H15A 109.7 . .
N2 C15 H15B 109.7 . .
C14 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
N2 C16 C17 112.6(3) . .
N2 C16 C18 110.0(2) . .
C17 C16 C18 109.5(3) . .
N2 C16 H16 108.2 . .
C17 C16 H16 108.2 . .
C18 C16 H16 108.2 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 C19 120.4(2) . 3_655
C16 C18 H18A 107.2 . .
C19 C18 H18A 107.2 3_655 .
C16 C18 H18B 107.2 . .
C19 C18 H18B 107.2 3_655 .
H18A C18 H18B 106.9 . .
N1 C19 C21 111.1(2) . .
N1 C19 C18 108.0(2) . 3_655
C21 C19 C18 111.0(3) . 3_655
N1 C19 C20 110.2(3) . .
C21 C19 C20 109.3(3) . .
C18 C19 C20 107.1(2) 3_655 .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.067(2) 3_655
Ni1 N2 2.067(2) .
Ni1 N1 2.104(2) .
Ni1 N1 2.104(2) 3_655
Ni1 O1 2.1331(17) .
Ni1 O1 2.1332(17) 3_655
Br1 C1 1.894(4) .
O1 C13 1.268(3) .
O2 C13 1.232(4) .
O3 C7 1.397(3) .
O3 C8 1.441(3) .
O4 C7 1.408(3) .
O4 C10 1.438(3) .
N1 C14 1.481(3) .
N1 C19 1.500(3) .
N1 H1A 0.9800 .
N2 C16 1.476(3) .
N2 C15 1.477(4) .
N2 H2A 0.9800 .
C1 C6 1.382(5) .
C1 C2 1.389(4) .
C2 C3 1.375(5) .
C2 C7 1.498(4) .
C3 C4 1.388(5) .
C3 H3 0.9300 .
C4 C5 1.369(8) .
C4 H4 0.9300 .
C5 C6 1.359(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7 0.9800 .
C8 C9 1.519(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.522(4) .
C9 C13 1.540(3) .
C9 C11 1.549(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.492(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C14 C15 1.515(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.524(4) .
C16 C18 1.526(4) .
C16 H16 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.540(4) 3_655
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C21 1.520(4) .
C19 C18 1.540(4) 3_655
C19 C20 1.543(5) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
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 C1 C2 C3 0.0(5) . . . .
Br1 C1 C2 C3 -178.0(3) . . . .
C6 C1 C2 C7 -179.2(3) . . . .
Br1 C1 C2 C7 2.8(4) . . . .
C1 C2 C3 C4 -0.7(5) . . . .
C7 C2 C3 C4 178.4(3) . . . .
C2 C3 C4 C5 0.3(6) . . . .
C3 C4 C5 C6 0.9(7) . . . .
C4 C5 C6 C1 -1.6(7) . . . .
C2 C1 C6 C5 1.1(6) . . . .
Br1 C1 C6 C5 179.2(3) . . . .
C8 O3 C7 O4 64.4(3) . . . .
C8 O3 C7 C2 -175.1(2) . . . .
C10 O4 C7 O3 -62.6(3) . . . .
C10 O4 C7 C2 177.6(2) . . . .
C3 C2 C7 O3 -107.5(3) . . . .
C1 C2 C7 O3 71.6(3) . . . .
C3 C2 C7 O4 13.9(4) . . . .
C1 C2 C7 O4 -167.0(3) . . . .
C7 O3 C8 C9 -60.4(3) . . . .
O3 C8 C9 C10 53.1(3) . . . .
O3 C8 C9 C13 173.3(2) . . . .
O3 C8 C9 C11 -67.7(3) . . . .
C7 O4 C10 C9 56.2(3) . . . .
C8 C9 C10 O4 -51.1(3) . . . .
C13 C9 C10 O4 -169.7(2) . . . .
C11 C9 C10 O4 67.9(3) . . . .
C8 C9 C11 C12 -165.8(3) . . . .
C10 C9 C11 C12 75.9(4) . . . .
C13 C9 C11 C12 -47.4(4) . . . .
Ni1 O1 C13 O2 5.7(5) . . . .
Ni1 O1 C13 C9 -173.83(17) . . . .
C8 C9 C13 O2 40.4(4) . . . .
C10 C9 C13 O2 158.4(3) . . . .
C11 C9 C13 O2 -78.0(3) . . . .
C8 C9 C13 O1 -140.0(3) . . . .
C10 C9 C13 O1 -22.1(3) . . . .
C11 C9 C13 O1 101.6(3) . . . .
C19 N1 C14 C15 179.6(2) . . . .
Ni1 N1 C14 C15 39.9(3) . . . .
C16 N2 C15 C14 171.4(2) . . . .
Ni1 N2 C15 C14 42.4(2) . . . .
N1 C14 C15 N2 -57.3(3) . . . .
C15 N2 C16 C17 55.8(3) . . . .
Ni1 N2 C16 C17 179.6(2) . . . .
C15 N2 C16 C18 178.2(2) . . . .
Ni1 N2 C16 C18 -58.0(3) . . . .
N2 C16 C18 C19 77.2(3) . . . 3_655
C17 C16 C18 C19 -158.6(3) . . . 3_655
C14 N1 C19 C21 -52.6(3) . . . .
Ni1 N1 C19 C21 79.7(3) . . . .
C14 N1 C19 C18 -174.6(2) . . . 3_655
Ni1 N1 C19 C18 -42.3(3) . . . 3_655
C14 N1 C19 C20 68.7(3) . . . .
Ni1 N1 C19 C20 -159.0(2) . . . .
