#------------------------------------------------------------------------------
#$Date: 2020-07-04 04:48:15 +0300 (Sat, 04 Jul 2020) $
#$Revision: 253725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135066.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_4135066
loop_
_publ_author_name
'Somerville, Rosie J.'
'Odena, Carlota'
'Obst, Marc F.'
'Hazari, Nilay'
'Hopmann, Kathrin H.'
'Martin, Ruben'
_publ_section_title
;
 Ni(I)-Alkyl Complexes Bearing Phenanthroline Ligands: Experimental
 Evidence for CO₂ Insertion at Ni(I) Centers.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10936
_journal_page_last               10941
_journal_paper_doi               10.1021/jacs.0c04695
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C37 H44 N2 Ni O0.5'
_chemical_formula_weight         583.45
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.9405(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0083(6)
_cell_length_b                   32.4592(17)
_cell_length_c                   8.8043(5)
_cell_measurement_reflns_used    6102
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.24
_cell_volume                     3145.5(3)
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker APEX2 v2014.9-0'
_computing_molecular_graphics
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            41144
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.076
_diffrn_reflns_theta_max         25.076
_diffrn_reflns_theta_min         1.954
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       needle
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5508
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0331P)²+5.2245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4019
_reflns_number_total             5508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c04695_si_003.cif
_cod_data_source_block           mo_RJS957
_cod_depositor_comments
'Adding full bibliography for 4135064--4135066.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C37 H44 N2 Ni O0.50'
_cod_database_code               4135066
_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   0.830
_shelx_estimated_absorpt_t_max   0.987
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 0.48697(4) 0.64497(2) 0.55101(5) 0.01920(14) Uani 1 1 d . . . . .
C1 C 0.4087(3) 0.60352(10) 0.6786(4) 0.0239(8) Uani 1 1 d . . . . .
H1A H 0.430031 0.576202 0.636749 0.029 Uiso 1 1 calc R U . . .
H1AB H 0.447502 0.605304 0.780582 0.029 Uiso 1 1 calc R U . . .
N1 N 0.5061(3) 0.69773(8) 0.4503(3) 0.0177(6) Uani 1 1 d . . . . .
N2 N 0.6652(3) 0.65163(8) 0.5917(3) 0.0196(6) Uani 1 1 d . . . . .
C2 C 0.2706(3) 0.60362(10) 0.7018(4) 0.0224(8) Uani 1 1 d . . . . .
C3 C 0.2356(4) 0.57050(11) 0.8183(4) 0.0304(9) Uani 1 1 d . . . . .
H3A H 0.147508 0.570908 0.832286 0.046 Uiso 1 1 calc R U . . .
H3B H 0.276929 0.576169 0.915470 0.046 Uiso 1 1 calc R U . . .
H3C H 0.260192 0.543325 0.781188 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2015(4) 0.59495(11) 0.5532(4) 0.0301(9) Uani 1 1 d . . . . .
H4A H 0.113970 0.596571 0.570590 0.045 Uiso 1 1 calc R U . . .
H4B H 0.222125 0.567317 0.516906 0.045 Uiso 1 1 calc R U . . .
H4C H 0.224257 0.615402 0.476889 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2300(3) 0.64586(11) 0.7608(4) 0.0277(8) Uani 1 1 d . . . . .
H5A H 0.144150 0.644589 0.788329 0.042 Uiso 1 1 calc R U . . .
H5B H 0.240664 0.666624 0.681308 0.042 Uiso 1 1 calc R U . . .
H5C H 0.279149 0.653334 0.850395 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4237(3) 0.72010(10) 0.3708(4) 0.0189(8) Uani 1 1 d . . . . .
C7 C 0.4454(3) 0.76121(10) 0.3314(4) 0.0207(8) Uani 1 1 d . . . . .
H7 H 0.385862 0.776064 0.274434 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5523(3) 0.78034(10) 0.3743(4) 0.0224(8) Uani 1 1 d . . . . .
H8 H 0.565856 0.808420 0.349315 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6410(3) 0.75787(10) 0.4552(4) 0.0193(8) Uani 1 1 d . . . . .
C10 C 0.6139(3) 0.71657(10) 0.4879(4) 0.0174(7) Uani 1 1 d . . . . .
C11 C 0.7556(3) 0.77405(10) 0.5077(4) 0.0243(8) Uani 1 1 d . . . . .
H11 H 0.774201 0.802211 0.489982 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8373(3) 0.75022(10) 0.5814(4) 0.0240(8) Uani 1 1 d . . . . .
H12 H 0.912018 0.761900 0.615427 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8136(3) 0.70754(10) 0.6096(4) 0.0208(8) Uani 1 1 d . . . . .
C14 C 0.7009(3) 0.69137(10) 0.5647(4) 0.0190(8) Uani 1 1 d . . . . .
C15 C 0.8961(3) 0.68030(10) 0.6820(4) 0.0247(8) Uani 1 1 d . . . . .
H15 H 0.974008 0.689600 0.714819 0.030 Uiso 1 1 calc R U . . .
C16 C 0.8616(3) 0.64007(11) 0.7041(4) 0.0240(8) Uani 1 1 d . . . . .
H16 H 0.917217 0.621367 0.750526 0.029 Uiso 1 1 calc R U . . .
C17 C 0.7462(3) 0.62613(10) 0.6597(4) 0.0199(8) Uani 1 1 d . . . . .
C18 C 0.3085(3) 0.69922(10) 0.3259(3) 0.0184(7) Uani 1 1 d . . . . .
C19 C 0.1969(3) 0.71366(10) 0.3791(4) 0.0212(8) Uani 1 1 d . . . . .
C20 C 0.0898(3) 0.69461(10) 0.3294(4) 0.0221(8) Uani 1 1 d . . . . .
H20 H 0.014363 0.704283 0.366161 0.027 Uiso 1 1 calc R U . . .
C21 C 0.0904(3) 0.66200(11) 0.2279(4) 0.0242(8) Uani 1 1 d . . . . .
C22 C 0.2022(3) 0.64809(10) 0.1769(4) 0.0233(8) Uani 1 1 d . . . . .
H22 H 0.203876 0.625700 0.107504 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3107(3) 0.66566(10) 0.2236(4) 0.0201(8) Uani 1 1 d . . . . .
C24 C 0.1891(3) 0.74929(11) 0.4888(4) 0.0286(9) Uani 1 1 d . . . . .
H24A H 0.123941 0.744121 0.560927 0.043 Uiso 1 1 calc R U . . .
H24B H 0.171711 0.774701 0.432435 0.043 Uiso 1 1 calc R U . . .
H24C H 0.266535 0.752155 0.544277 0.043 Uiso 1 1 calc R U . . .
C25 C -0.0265(4) 0.64272(12) 0.1722(5) 0.0356(9) Uani 1 1 d . . . . .
H25A H -0.023245 0.612885 0.188897 0.053 Uiso 1 1 calc R U . . .
H25B H -0.037658 0.648328 0.063540 0.053 Uiso 1 1 calc R U . . .
H25C H -0.094659 0.654391 0.228086 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4288(3) 0.64964(10) 0.1624(4) 0.0243(8) Uani 1 1 d . . . . .
H26A H 0.412153 0.631940 0.074309 0.036 Uiso 1 1 calc R U . . .
H26B H 0.471363 0.633695 0.241411 0.036 Uiso 1 1 calc R U . . .
H26C H 0.479720 0.672868 0.131703 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7075(3) 0.58260(10) 0.6829(4) 0.0204(8) Uani 1 1 d . . . . .
C28 C 0.6833(3) 0.56815(10) 0.8293(4) 0.0203(8) Uani 1 1 d . . . . .
C29 C 0.6450(3) 0.52764(11) 0.8463(4) 0.0238(8) Uani 1 1 d . . . . .
H29 H 0.628988 0.517605 0.945293 0.029 Uiso 1 1 calc R U . . .
C30 C 0.6294(3) 0.50143(10) 0.7234(4) 0.0264(9) Uani 1 1 d . . . . .
C31 C 0.6552(3) 0.51622(10) 0.5795(4) 0.0270(9) Uani 1 1 d . . . . .
H31 H 0.646046 0.498414 0.494489 0.032 Uiso 1 1 calc R U . . .
C32 C 0.6941(3) 0.55637(11) 0.5570(4) 0.0243(8) Uani 1 1 d . . . . .
C33 C 0.6935(4) 0.59574(11) 0.9672(4) 0.0281(9) Uani 1 1 d . . . . .
H33A H 0.660379 0.581481 1.055409 0.042 Uiso 1 1 calc R U . . .
H33B H 0.647711 0.621172 0.948489 0.042 Uiso 1 1 calc R U . . .
H33C H 0.779132 0.602448 0.986973 0.042 Uiso 1 1 calc R U . . .
C34 C 0.5893(4) 0.45732(11) 0.7453(4) 0.0356(10) Uani 1 1 d . . . . .
H34A H 0.548921 0.447424 0.652272 0.053 Uiso 1 1 calc R U . . .
H34B H 0.532702 0.455871 0.829867 0.053 Uiso 1 1 calc R U . . .
H34C H 0.660419 0.440076 0.768031 0.053 Uiso 1 1 calc R U . . .
C35 C 0.7242(4) 0.57124(12) 0.3988(4) 0.0342(10) Uani 1 1 d . . . . .
H35A H 0.720886 0.547973 0.327884 0.051 Uiso 1 1 calc R U . . .
H35B H 0.805989 0.583159 0.399575 0.051 Uiso 1 1 calc R U . . .
H35C H 0.665110 0.592205 0.366548 0.051 Uiso 1 1 calc R U . . .
C1S C -0.0223(11) 0.5036(3) 0.6544(15) 0.080(3) Uani 0.5 1 d . U P A -1
H1SA H -0.067993 0.496878 0.561196 0.096 Uiso 0.5 1 calc R U P A -1
H1SB H 0.064349 0.505693 0.631807 0.096 Uiso 0.5 1 calc R U P A -1
H1SC H -0.050942 0.530015 0.694436 0.096 Uiso 0.5 1 calc R U P A -1
C2S C -0.0413(16) 0.4705(4) 0.7702(17) 0.069(3) Uani 0.5 1 d . U P A -1
H2SA H -0.010948 0.444013 0.729676 0.083 Uiso 0.5 1 calc R U P A -1
H2SB H -0.129377 0.467401 0.787817 0.083 Uiso 0.5 1 calc R U P A -1
C3S C -0.0370(18) 0.5121(5) 1.0108(17) 0.075(4) Uani 0.5 1 d . U P A -1
H3SA H -0.123683 0.505053 1.024281 0.089 Uiso 0.5 1 calc R U P A -1
H3SB H -0.032172 0.538865 0.957119 0.089 Uiso 0.5 1 calc R U P A -1
O1S O 0.0248(12) 0.4798(4) 0.9246(13) 0.083(3) Uani 0.5 1 d . U P A -1
C4S C 0.0346(15) 0.5147(5) 1.1778(18) 0.078(4) Uani 0.5 1 d . U P A -1
H4SA H -0.012180 0.531882 1.247168 0.118 Uiso 0.5 1 calc R U P A -1
H4SB H 0.115343 0.526777 1.164527 0.118 Uiso 0.5 1 calc R U P A -1
H4SC H 0.043080 0.486915 1.220322 0.118 Uiso 0.5 1 calc R U P A -1
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'
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
_geom_angle_publ_flag
N1 Ni1 C1 156.74(14) . . ?
N1 Ni1 N2 82.69(11) . . ?
C1 Ni1 N2 114.25(13) . . ?
C2 C1 Ni1 121.3(2) . . ?
C6 N1 C10 117.2(3) . . ?
C6 N1 Ni1 129.4(2) . . ?
C10 N1 Ni1 112.5(2) . . ?
C17 N2 C14 117.7(3) . . ?
C17 N2 Ni1 130.7(2) . . ?
C14 N2 Ni1 110.7(2) . . ?
C4 C2 C5 108.1(3) . . ?
C4 C2 C1 111.4(3) . . ?
C5 C2 C1 109.9(3) . . ?
C4 C2 C3 108.4(3) . . ?
C5 C2 C3 108.7(3) . . ?
C1 C2 C3 110.2(3) . . ?
N1 C6 C7 121.7(3) . . ?
N1 C6 C18 117.2(3) . . ?
C7 C6 C18 121.1(3) . . ?
C8 C7 C6 120.7(3) . . ?
C7 C8 C9 119.3(3) . . ?
C8 C9 C10 116.9(3) . . ?
C8 C9 C11 125.0(3) . . ?
C10 C9 C11 118.1(3) . . ?
N1 C10 C9 124.2(3) . . ?
N1 C10 C14 115.6(3) . . ?
C9 C10 C14 120.2(3) . . ?
C12 C11 C9 121.4(3) . . ?
C11 C12 C13 121.2(3) . . ?
C14 C13 C15 117.0(3) . . ?
C14 C13 C12 118.5(3) . . ?
C15 C13 C12 124.5(3) . . ?
N2 C14 C13 124.0(3) . . ?
N2 C14 C10 115.6(3) . . ?
C13 C14 C10 120.4(3) . . ?
C16 C15 C13 118.8(3) . . ?
C15 C16 C17 121.3(3) . . ?
N2 C17 C16 121.1(3) . . ?
N2 C17 C27 117.0(3) . . ?
C16 C17 C27 121.9(3) . . ?
C19 C18 C23 119.7(3) . . ?
C19 C18 C6 120.5(3) . . ?
C23 C18 C6 119.8(3) . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 C24 118.9(3) . . ?
C18 C19 C24 121.9(3) . . ?
C21 C20 C19 121.9(3) . . ?
C20 C21 C22 117.9(3) . . ?
C20 C21 C25 121.0(3) . . ?
C22 C21 C25 121.0(3) . . ?
C23 C22 C21 122.4(3) . . ?
C22 C23 C18 119.0(3) . . ?
C22 C23 C26 119.9(3) . . ?
C18 C23 C26 121.1(3) . . ?
C28 C27 C32 120.3(3) . . ?
C28 C27 C17 120.2(3) . . ?
C32 C27 C17 119.5(3) . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 C33 119.5(3) . . ?
C27 C28 C33 121.8(3) . . ?
C30 C29 C28 122.1(3) . . ?
C29 C30 C31 118.4(3) . . ?
C29 C30 C34 121.0(3) . . ?
C31 C30 C34 120.6(3) . . ?
C32 C31 C30 121.6(3) . . ?
C31 C32 C27 119.0(3) . . ?
C31 C32 C35 120.2(3) . . ?
C27 C32 C35 120.7(3) . . ?
C1S C2S O1S 112.7(11) . . ?
O1S C3S C4S 106.0(10) . . ?
C3S O1S C2S 112.0(10) . . ?
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
Ni1 N1 1.942(3) . ?
Ni1 C1 1.961(3) . ?
Ni1 N2 2.001(3) . ?
C1 C2 1.537(5) . ?
N1 C6 1.349(4) . ?
N1 C10 1.371(4) . ?
N2 C17 1.349(4) . ?
N2 C14 1.370(4) . ?
C2 C4 1.528(5) . ?
C2 C5 1.536(5) . ?
C2 C3 1.539(5) . ?
C6 C7 1.401(5) . ?
C6 C18 1.486(5) . ?
C7 C8 1.378(5) . ?
C8 C9 1.404(5) . ?
C9 C10 1.404(4) . ?
C9 C11 1.436(5) . ?
C10 C14 1.422(5) . ?
C11 C12 1.345(5) . ?
C12 C13 1.432(5) . ?
C13 C14 1.398(5) . ?
C13 C15 1.412(5) . ?
C15 C16 1.375(5) . ?
C16 C17 1.398(5) . ?
C17 C27 1.491(5) . ?
C18 C19 1.402(5) . ?
C18 C23 1.414(5) . ?
C19 C20 1.395(5) . ?
C19 C24 1.510(5) . ?
C20 C21 1.385(5) . ?
C21 C22 1.393(5) . ?
C21 C25 1.505(5) . ?
C22 C23 1.380(5) . ?
C23 C26 1.508(5) . ?
C27 C28 1.401(5) . ?
C27 C32 1.404(5) . ?
C28 C29 1.390(5) . ?
C28 C33 1.511(5) . ?
C29 C30 1.385(5) . ?
C30 C31 1.388(5) . ?
C30 C34 1.512(5) . ?
C31 C32 1.387(5) . ?
C32 C35 1.516(5) . ?
C1S C2S 1.500(18) . ?
C2S O1S 1.561(16) . ?
C3S O1S 1.470(14) . ?
C3S C4S 1.659(19) . ?
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
Ni1 C1 C2 C4 65.0(4) . . . . ?
Ni1 C1 C2 C5 -54.8(4) . . . . ?
Ni1 C1 C2 C3 -174.6(2) . . . . ?
C10 N1 C6 C7 -1.6(5) . . . . ?
Ni1 N1 C6 C7 166.9(2) . . . . ?
C10 N1 C6 C18 178.1(3) . . . . ?
Ni1 N1 C6 C18 -13.3(4) . . . . ?
N1 C6 C7 C8 -0.6(5) . . . . ?
C18 C6 C7 C8 179.7(3) . . . . ?
C6 C7 C8 C9 1.5(5) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C7 C8 C9 C11 -179.5(3) . . . . ?
C6 N1 C10 C9 3.1(5) . . . . ?
Ni1 N1 C10 C9 -167.3(3) . . . . ?
C6 N1 C10 C14 -176.9(3) . . . . ?
Ni1 N1 C10 C14 12.7(4) . . . . ?
C8 C9 C10 N1 -2.2(5) . . . . ?
C11 C9 C10 N1 177.2(3) . . . . ?
C8 C9 C10 C14 177.7(3) . . . . ?
C11 C9 C10 C14 -2.9(5) . . . . ?
C8 C9 C11 C12 -178.3(3) . . . . ?
C10 C9 C11 C12 2.4(5) . . . . ?
C9 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C14 -2.8(5) . . . . ?
C11 C12 C13 C15 178.0(3) . . . . ?
C17 N2 C14 C13 -3.1(5) . . . . ?
Ni1 N2 C14 C13 167.4(3) . . . . ?
C17 N2 C14 C10 177.8(3) . . . . ?
Ni1 N2 C14 C10 -11.7(4) . . . . ?
C15 C13 C14 N2 2.5(5) . . . . ?
C12 C13 C14 N2 -176.8(3) . . . . ?
C15 C13 C14 C10 -178.5(3) . . . . ?
C12 C13 C14 C10 2.2(5) . . . . ?
N1 C10 C14 N2 -0.3(4) . . . . ?
C9 C10 C14 N2 179.7(3) . . . . ?
N1 C10 C14 C13 -179.4(3) . . . . ?
C9 C10 C14 C13 0.6(5) . . . . ?
C14 C13 C15 C16 -0.1(5) . . . . ?
C12 C13 C15 C16 179.1(3) . . . . ?
C13 C15 C16 C17 -1.5(5) . . . . ?
C14 N2 C17 C16 1.4(5) . . . . ?
Ni1 N2 C17 C16 -166.8(2) . . . . ?
C14 N2 C17 C27 -177.8(3) . . . . ?
Ni1 N2 C17 C27 14.0(4) . . . . ?
C15 C16 C17 N2 0.9(5) . . . . ?
C15 C16 C17 C27 -180.0(3) . . . . ?
N1 C6 C18 C19 118.1(3) . . . . ?
C7 C6 C18 C19 -62.2(4) . . . . ?
N1 C6 C18 C23 -64.7(4) . . . . ?
C7 C6 C18 C23 115.0(4) . . . . ?
C23 C18 C19 C20 -0.2(5) . . . . ?
C6 C18 C19 C20 177.0(3) . . . . ?
C23 C18 C19 C24 179.8(3) . . . . ?
C6 C18 C19 C24 -2.9(5) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C24 C19 C20 C21 179.5(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C19 C20 C21 C25 -178.2(3) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C25 C21 C22 C23 178.7(3) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C21 C22 C23 C26 -179.0(3) . . . . ?
C19 C18 C23 C22 0.7(5) . . . . ?
C6 C18 C23 C22 -176.6(3) . . . . ?
C19 C18 C23 C26 179.2(3) . . . . ?
C6 C18 C23 C26 1.9(5) . . . . ?
N2 C17 C27 C28 -109.0(4) . . . . ?
C16 C17 C27 C28 71.8(5) . . . . ?
N2 C17 C27 C32 70.2(4) . . . . ?
C16 C17 C27 C32 -109.0(4) . . . . ?
C32 C27 C28 C29 -0.6(5) . . . . ?
C17 C27 C28 C29 178.7(3) . . . . ?
C32 C27 C28 C33 -178.4(3) . . . . ?
C17 C27 C28 C33 0.8(5) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C33 C28 C29 C30 177.4(3) . . . . ?
C28 C29 C30 C31 1.1(6) . . . . ?
C28 C29 C30 C34 179.1(4) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C34 C30 C31 C32 -178.9(4) . . . . ?
C30 C31 C32 C27 0.0(6) . . . . ?
C30 C31 C32 C35 178.7(4) . . . . ?
C28 C27 C32 C31 0.8(5) . . . . ?
C17 C27 C32 C31 -178.4(3) . . . . ?
C28 C27 C32 C35 -177.9(3) . . . . ?
C17 C27 C32 C35 2.9(5) . . . . ?
C4S C3S O1S C2S 174.0(15) . . . . ?
C1S C2S O1S C3S 74.0(14) . . . . ?
