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#$Date: 2021-09-03 22:41:22 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518984.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_4518984
loop_
_publ_author_name
'Tortajada, Andreu'
'Menezes Correia, Jose Tiago'
'Serrano, Eloisa'
'Monleón, Alicia'
'Tampieri, Alberto'
'Day, Craig S.'
'Juliá-Hernández, Francisco'
'Martin, Ruben'
_publ_section_title
;
 Ligand-Controlled Regiodivergent Catalytic Amidation of Unactivated
 Secondary Alkyl Bromides
;
_journal_issue                   16
_journal_name_full               'ACS Catalysis'
_journal_page_first              10223
_journal_page_last               10227
_journal_paper_doi               10.1021/acscatal.1c02913
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C32 H40 N4 Ni'
_chemical_formula_weight         539.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.933(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2651(13)
_cell_length_b                   8.0978(6)
_cell_length_c                   20.5663(16)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.53
_cell_measurement_theta_min      2.42
_cell_volume                     2802.4(4)
_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: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
;
  SHELXT V2018/2 (Sheldrick 2018); G.M. Sheldrick (2015)
 "SHELXT - Integrated space-group and crystal-structure
 determination", Acta Cryst., A71, 3-8. 
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.989
_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  0.0650
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58430
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.945
_diffrn_reflns_theta_min         2.032
_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    0.720
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         11254
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0468
_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)+(0.0338P)²+2.0623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7661
_reflns_number_total             11254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c02913_si_003.cif
_cod_data_source_block           mo_CSD0589_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518984
_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   0.715
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.67785(2) 0.33193(3) 0.38704(2) 0.01596(5) Uani 1 1 d . . . . .
N1 N 0.78619(8) 0.28916(19) 0.43194(7) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.70203(8) 0.54921(18) 0.42696(6) 0.0169(3) Uani 1 1 d . . . . .
N3 N 0.65858(8) 0.2376(2) 0.29894(7) 0.0212(3) Uani 1 1 d . . . . .
N4 N 0.57231(8) 0.24828(17) 0.38470(6) 0.0151(2) Uani 1 1 d . . . . .
C1 C 0.82936(10) 0.1518(2) 0.42551(9) 0.0254(4) Uani 1 1 d . . . . .
H1 H 0.804154 0.064490 0.397819 0.031 Uiso 1 1 calc R U . . .
C2 C 0.90810(11) 0.1340(3) 0.45747(10) 0.0312(4) Uani 1 1 d . . . . .
H2 H 0.936236 0.036191 0.451817 0.037 Uiso 1 1 calc R U . . .
C3 C 0.94613(11) 0.2616(3) 0.49830(11) 0.0325(4) Uani 1 1 d . . . . .
H3 H 1.000085 0.250868 0.521350 0.039 Uiso 1 1 calc R U . . .
C4 C 0.90435(10) 0.4020(3) 0.50449(9) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.929306 0.489949 0.531930 0.032 Uiso 1 1 calc R U . . .
C5 C 0.82420(9) 0.4162(2) 0.47014(8) 0.0198(3) Uani 1 1 d . . . . .
C6 C 0.77614(9) 0.5610(2) 0.46894(8) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.80112(11) 0.7055(2) 0.50549(9) 0.0253(4) Uani 1 1 d . . . . .
H7 H 0.851919 0.709414 0.535129 0.030 Uiso 1 1 calc R U . . .
C8 C 0.75244(12) 0.8399(3) 0.49843(9) 0.0282(4) Uani 1 1 d . . . . .
H8 H 0.768606 0.937726 0.523291 0.034 Uiso 1 1 calc R U . . .
C9 C 0.67810(11) 0.8314(2) 0.45382(9) 0.0243(3) Uani 1 1 d . . . . .
H9 H 0.644083 0.925053 0.447148 0.029 Uiso 1 1 calc R U . . .
C10 C 0.65450(9) 0.6872(2) 0.41973(8) 0.0188(3) Uani 1 1 d . . . . .
C11 C 0.5757(3) 0.6739(6) 0.37329(14) 0.0174(6) Uani 0.839(4) 1 d . U P A 1
H11A H 0.543916 0.773107 0.378118 0.021 Uiso 0.839(4) 1 calc R U P A 1
H11B H 0.547464 0.576458 0.385662 0.021 Uiso 0.839(4) 1 calc R U P A 1
C12 C 0.58126(14) 0.6576(4) 0.30021(11) 0.0193(5) Uani 0.839(4) 1 d . U P A 1
H12A H 0.600528 0.763109 0.285297 0.023 Uiso 0.839(4) 1 calc R U P A 1
H12B H 0.620429 0.570758 0.296593 0.023 Uiso 0.839(4) 1 calc R U P A 1
C13 C 0.50137(12) 0.6142(3) 0.25459(10) 0.0215(5) Uani 0.839(4) 1 d . U P A 1
H13A H 0.463896 0.706771 0.254461 0.026 Uiso 0.839(4) 1 calc R U P A 1
H13B H 0.479324 0.515588 0.272475 0.026 Uiso 0.839(4) 1 calc R U P A 1
C14 C 0.50802(12) 0.5794(3) 0.18303(10) 0.0236(5) Uani 0.839(4) 1 d . U P A 1
H14A H 0.532296 0.676433 0.166101 0.028 Uiso 0.839(4) 1 calc R U P A 1
H14B H 0.544175 0.484343 0.183298 0.028 Uiso 0.839(4) 1 calc R U P A 1
C15 C 0.42899(16) 0.5418(4) 0.13536(13) 0.0269(6) Uani 0.839(4) 1 d . U P A 1
H15A H 0.437868 0.532774 0.089569 0.032 Uiso 0.839(4) 1 calc R U P A 1
H15B H 0.392468 0.635724 0.135929 0.032 Uiso 0.839(4) 1 calc R U P A 1
C16 C 0.3888(4) 0.3834(9) 0.1516(4) 0.0378(13) Uani 0.839(4) 1 d . U P A 1
H16A H 0.341442 0.361662 0.116271 0.057 Uiso 0.839(4) 1 calc R U P A 1
H16B H 0.373247 0.396532 0.194283 0.057 Uiso 0.839(4) 1 calc R U P A 1
H16C H 0.425884 0.290725 0.154529 0.057 Uiso 0.839(4) 1 calc R U P A 1
C11' C 0.5748(12) 0.679(3) 0.3549(8) 0.017(3) Uani 0.161(4) 1 d . U P A 2
H11X H 0.548612 0.570723 0.354970 0.020 Uiso 0.161(4) 1 calc R U P A 2
H11Y H 0.536294 0.765311 0.361170 0.020 Uiso 0.161(4) 1 calc R U P A 2
C12' C 0.5955(8) 0.7053(18) 0.2872(7) 0.020(2) Uani 0.161(4) 1 d . U P A 2
H12X H 0.635068 0.621426 0.281264 0.025 Uiso 0.161(4) 1 calc R U P A 2
H12Y H 0.620165 0.815509 0.286448 0.025 Uiso 0.161(4) 1 calc R U P A 2
C13' C 0.5225(6) 0.6930(16) 0.2287(6) 0.026(2) Uani 0.161(4) 1 d . U P A 2
H13X H 0.481786 0.771748 0.236708 0.031 Uiso 0.161(4) 1 calc R U P A 2
H13Y H 0.538363 0.728107 0.187432 0.031 Uiso 0.161(4) 1 calc R U P A 2
C14' C 0.4861(7) 0.5278(17) 0.2175(6) 0.029(3) Uani 0.161(4) 1 d . U P A 2
H14X H 0.466354 0.496348 0.257425 0.035 Uiso 0.161(4) 1 calc R U P A 2
H14Y H 0.527826 0.447379 0.213040 0.035 Uiso 0.161(4) 1 calc R U P A 2
C15' C 0.4153(9) 0.513(2) 0.1541(7) 0.026(3) Uani 0.161(4) 1 d . U P A 2
H15Y H 0.373850 0.594136 0.158362 0.032 Uiso 0.161(4) 1 calc R U P A 2
H15X H 0.435217 0.543098 0.114151 0.032 Uiso 0.161(4) 1 calc R U P A 2
C16' C 0.379(2) 0.349(5) 0.144(2) 0.039(6) Uani 0.161(4) 1 d . U P A 2
H16X H 0.417233 0.270309 0.133030 0.047 Uiso 0.161(4) 1 calc R U P A 2
H16Y H 0.332006 0.353868 0.106529 0.047 Uiso 0.161(4) 1 calc R U P A 2
H16Z H 0.362768 0.313880 0.184236 0.047 Uiso 0.161(4) 1 calc R U P A 2
C17 C 0.70974(11) 0.2314(3) 0.25734(9) 0.0318(4) Uani 1 1 d . . . . .
H17 H 0.760613 0.280875 0.271594 0.038 Uiso 1 1 calc R U . . .
C18 C 0.69139(13) 0.1571(3) 0.19577(10) 0.0407(5) Uani 1 1 d . . . . .
H18 H 0.728430 0.157920 0.167869 0.049 Uiso 1 1 calc R U . . .
C19 C 0.61760(13) 0.0804(3) 0.17470(10) 0.0399(5) Uani 1 1 d . . . . .
H19 H 0.603877 0.027395 0.132466 0.048 Uiso 1 1 calc R U . . .
C20 C 0.56527(12) 0.0828(3) 0.21597(9) 0.0310(4) Uani 1 1 d . . . . .
H20 H 0.515021 0.030187 0.202610 0.037 Uiso 1 1 calc R U . . .
C21 C 0.58593(10) 0.1627(2) 0.27786(8) 0.0204(3) Uani 1 1 d . . . . .
C22 C 0.53593(9) 0.1759(2) 0.32505(7) 0.0177(3) Uani 1 1 d . . . . .
C23 C 0.45627(10) 0.1261(2) 0.31164(9) 0.0233(3) Uani 1 1 d . . . . .
H23 H 0.432695 0.077190 0.269924 0.028 Uiso 1 1 calc R U . . .
C24 C 0.41239(10) 0.1483(2) 0.35888(9) 0.0244(4) Uani 1 1 d . . . . .
H24 H 0.358034 0.116787 0.350124 0.029 Uiso 1 1 calc R U . . .
C25 C 0.44934(10) 0.2184(2) 0.42042(8) 0.0210(3) Uani 1 1 d . . . . .
H25 H 0.420061 0.233844 0.453943 0.025 Uiso 1 1 calc R U . . .
C26 C 0.52827(9) 0.2649(2) 0.43231(7) 0.0162(3) Uani 1 1 d . . . . .
C27 C 0.56963(9) 0.3334(2) 0.49886(7) 0.0172(3) Uani 1 1 d . . . . .
H27A H 0.529307 0.365801 0.523943 0.021 Uiso 1 1 calc R U . . .
H27B H 0.599301 0.434003 0.491801 0.021 Uiso 1 1 calc R U . . .
C28 C 0.62744(11) 0.2096(2) 0.54063(8) 0.0214(3) Uani 1 1 d . . . . .
H28A H 0.599667 0.103133 0.541962 0.026 Uiso 1 1 calc R U . . .
H28B H 0.672208 0.190102 0.518766 0.026 Uiso 1 1 calc R U . . .
C29 C 0.66045(11) 0.2692(2) 0.61219(8) 0.0237(3) Uani 1 1 d . . . . .
H29A H 0.615407 0.292167 0.633346 0.028 Uiso 1 1 calc R U . . .
H29B H 0.692343 0.179300 0.637746 0.028 Uiso 1 1 calc R U . . .
C30 C 0.71162(10) 0.4226(2) 0.61706(8) 0.0216(3) Uani 1 1 d . . . . .
H30A H 0.679323 0.513987 0.593027 0.026 Uiso 1 1 calc R U . . .
H30B H 0.755820 0.401231 0.594729 0.026 Uiso 1 1 calc R U . . .
C31 C 0.74614(11) 0.4761(3) 0.68916(8) 0.0273(4) Uani 1 1 d . . . . .
H31A H 0.702179 0.506370 0.710591 0.033 Uiso 1 1 calc R U . . .
H31B H 0.775274 0.382358 0.714277 0.033 Uiso 1 1 calc R U . . .
C32 C 0.80223(12) 0.6226(3) 0.69252(10) 0.0306(4) Uani 1 1 d . . . . .
H32A H 0.821690 0.655850 0.739138 0.046 Uiso 1 1 calc R U . . .
H32B H 0.773782 0.715116 0.667097 0.046 Uiso 1 1 calc R U . . .
H32C H 0.847311 0.591209 0.673470 0.046 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'
Ni Ni 0.3393 1.1124 '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 N3 108.98(6) . . ?
N1 Ni1 N4 139.32(6) . . ?
N3 Ni1 N4 82.78(6) . . ?
N1 Ni1 N2 82.33(6) . . ?
N3 Ni1 N2 136.96(6) . . ?
N4 Ni1 N2 116.03(6) . . ?
C1 N1 C5 117.83(15) . . ?
C1 N1 Ni1 126.52(13) . . ?
C5 N1 Ni1 115.46(11) . . ?
C10 N2 C6 117.37(15) . . ?
C10 N2 Ni1 128.50(11) . . ?
C6 N2 Ni1 114.11(11) . . ?
C17 N3 C21 117.42(15) . . ?
C17 N3 Ni1 127.33(13) . . ?
C21 N3 Ni1 115.19(10) . . ?
C26 N4 C22 117.48(13) . . ?
C26 N4 Ni1 128.05(11) . . ?
C22 N4 Ni1 114.23(10) . . ?
N1 C1 C2 122.79(19) . . ?
C1 C2 C3 119.30(19) . . ?
C4 C3 C2 118.91(17) . . ?
C3 C4 C5 119.99(19) . . ?
N1 C5 C4 121.11(17) . . ?
N1 C5 C6 113.79(14) . . ?
C4 C5 C6 125.06(17) . . ?
N2 C6 C7 121.60(16) . . ?
N2 C6 C5 114.01(15) . . ?
C7 C6 C5 124.38(16) . . ?
C8 C7 C6 119.99(17) . . ?
C7 C8 C9 118.85(18) . . ?
C10 C9 C8 119.89(18) . . ?
N2 C10 C9 122.22(16) . . ?
N2 C10 C11 116.8(2) . . ?
C9 C10 C11 121.0(2) . . ?
N2 C10 C11' 114.6(9) . . ?
C9 C10 C11' 122.0(9) . . ?
C10 C11 C12 112.8(3) . . ?
C13 C12 C11 112.1(2) . . ?
C12 C13 C14 112.48(17) . . ?
C15 C14 C13 114.05(18) . . ?
C14 C15 C16 114.4(3) . . ?
C12' C11' C10 113.5(13) . . ?
C11' C12' C13' 112.7(12) . . ?
C14' C13' C12' 115.3(10) . . ?
C13' C14' C15' 114.9(11) . . ?
C16' C15' C14' 114.8(19) . . ?
N3 C17 C18 123.19(19) . . ?
C17 C18 C19 119.16(18) . . ?
C20 C19 C18 118.91(18) . . ?
C19 C20 C21 119.97(19) . . ?
N3 C21 C20 121.32(15) . . ?
N3 C21 C22 113.43(14) . . ?
C20 C21 C22 125.25(16) . . ?
N4 C22 C23 121.99(14) . . ?
N4 C22 C21 114.14(14) . . ?
C23 C22 C21 123.83(15) . . ?
C24 C23 C22 119.81(16) . . ?
C23 C24 C25 118.70(15) . . ?
C26 C25 C24 120.07(15) . . ?
N4 C26 C25 121.88(15) . . ?
N4 C26 C27 117.37(13) . . ?
C25 C26 C27 120.74(14) . . ?
C26 C27 C28 112.69(14) . . ?
C29 C28 C27 112.78(15) . . ?
C30 C29 C28 114.07(14) . . ?
C29 C30 C31 113.02(14) . . ?
C32 C31 C30 111.72(15) . . ?
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 1.9231(14) . ?
Ni1 N3 1.9252(14) . ?
Ni1 N4 1.9345(13) . ?
Ni1 N2 1.9470(15) . ?
N1 C1 1.362(2) . ?
N1 C5 1.369(2) . ?
N2 C10 1.374(2) . ?
N2 C6 1.377(2) . ?
N3 C17 1.361(2) . ?
N3 C21 1.373(2) . ?
N4 C26 1.3742(19) . ?
N4 C22 1.378(2) . ?
C1 C2 1.379(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.368(3) . ?
C4 C5 1.410(2) . ?
C5 C6 1.434(2) . ?
C6 C7 1.405(3) . ?
C7 C8 1.363(3) . ?
C8 C9 1.403(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.481(4) . ?
C10 C11' 1.689(19) . ?
C11 C12 1.533(3) . ?
C12 C13 1.526(3) . ?
C13 C14 1.528(3) . ?
C14 C15 1.522(3) . ?
C15 C16 1.530(7) . ?
C11' C12' 1.528(19) . ?
C12' C13' 1.538(17) . ?
C13' C14' 1.474(18) . ?
C14' C15' 1.580(19) . ?
C15' C16' 1.46(4) . ?
C17 C18 1.373(3) . ?
C18 C19 1.396(3) . ?
C19 C20 1.371(3) . ?
C20 C21 1.401(2) . ?
C21 C22 1.440(2) . ?
C22 C23 1.400(2) . ?
C23 C24 1.371(2) . ?
C24 C25 1.404(2) . ?
C25 C26 1.382(2) . ?
C26 C27 1.501(2) . ?
C27 C28 1.535(2) . ?
C28 C29 1.533(2) . ?
C29 C30 1.514(3) . ?
C30 C31 1.532(2) . ?
C31 C32 1.523(3) . ?
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
C5 N1 C1 C2 2.3(2) . . . . ?
Ni1 N1 C1 C2 177.11(14) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C1 N1 C5 C4 -3.2(2) . . . . ?
Ni1 N1 C5 C4 -178.60(12) . . . . ?
C1 N1 C5 C6 174.48(14) . . . . ?
Ni1 N1 C5 C6 -0.92(17) . . . . ?
C3 C4 C5 N1 2.0(3) . . . . ?
C3 C4 C5 C6 -175.37(16) . . . . ?
C10 N2 C6 C7 2.9(2) . . . . ?
Ni1 N2 C6 C7 -175.53(12) . . . . ?
C10 N2 C6 C5 -175.76(13) . . . . ?
Ni1 N2 C6 C5 5.78(16) . . . . ?
N1 C5 C6 N2 -3.19(19) . . . . ?
C4 C5 C6 N2 174.38(15) . . . . ?
N1 C5 C6 C7 178.16(15) . . . . ?
C4 C5 C6 C7 -4.3(3) . . . . ?
N2 C6 C7 C8 -1.9(2) . . . . ?
C5 C6 C7 C8 176.67(16) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C7 C8 C9 C10 2.0(3) . . . . ?
C6 N2 C10 C9 -1.5(2) . . . . ?
Ni1 N2 C10 C9 176.69(12) . . . . ?
C6 N2 C10 C11 178.68(18) . . . . ?
Ni1 N2 C10 C11 -3.1(2) . . . . ?
C6 N2 C10 C11' 166.2(7) . . . . ?
Ni1 N2 C10 C11' -15.6(7) . . . . ?
C8 C9 C10 N2 -0.9(2) . . . . ?
C8 C9 C10 C11 178.8(2) . . . . ?
C8 C9 C10 C11' -167.8(7) . . . . ?
N2 C10 C11 C12 -68.2(4) . . . . ?
C9 C10 C11 C12 112.0(3) . . . . ?
C10 C11 C12 C13 170.0(3) . . . . ?
C11 C12 C13 C14 -173.8(3) . . . . ?
C12 C13 C14 C15 -177.8(2) . . . . ?
C13 C14 C15 C16 -64.4(4) . . . . ?
N2 C10 C11' C12' -75.3(16) . . . . ?
C9 C10 C11' C12' 92.5(16) . . . . ?
C10 C11' C12' C13' 178.4(12) . . . . ?
C11' C12' C13' C14' -67.0(17) . . . . ?
C12' C13' C14' C15' -175.6(10) . . . . ?
C13' C14' C15' C16' -179(2) . . . . ?
C21 N3 C17 C18 1.2(3) . . . . ?
Ni1 N3 C17 C18 178.11(18) . . . . ?
N3 C17 C18 C19 -1.5(4) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C17 N3 C21 C20 0.1(3) . . . . ?
Ni1 N3 C21 C20 -177.22(15) . . . . ?
C17 N3 C21 C22 -179.94(17) . . . . ?
Ni1 N3 C21 C22 2.8(2) . . . . ?
C19 C20 C21 N3 -1.0(3) . . . . ?
C19 C20 C21 C22 179.1(2) . . . . ?
C26 N4 C22 C23 2.4(2) . . . . ?
Ni1 N4 C22 C23 -172.37(14) . . . . ?
C26 N4 C22 C21 -179.93(15) . . . . ?
Ni1 N4 C22 C21 5.31(19) . . . . ?
N3 C21 C22 N4 -5.2(2) . . . . ?
C20 C21 C22 N4 174.74(18) . . . . ?
N3 C21 C22 C23 172.39(17) . . . . ?
C20 C21 C22 C23 -7.6(3) . . . . ?
N4 C22 C23 C24 -0.4(3) . . . . ?
C21 C22 C23 C24 -177.86(18) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C22 N4 C26 C25 -2.9(2) . . . . ?
Ni1 N4 C26 C25 170.99(13) . . . . ?
C22 N4 C26 C27 176.02(15) . . . . ?
Ni1 N4 C26 C27 -10.0(2) . . . . ?
C24 C25 C26 N4 1.5(3) . . . . ?
C24 C25 C26 C27 -177.41(16) . . . . ?
N4 C26 C27 C28 -73.20(18) . . . . ?
C25 C26 C27 C28 105.79(18) . . . . ?
C26 C27 C28 C29 -171.57(13) . . . . ?
C27 C28 C29 C30 -64.7(2) . . . . ?
C28 C29 C30 C31 -178.05(15) . . . . ?
C29 C30 C31 C32 175.69(16) . . . . ?
