#------------------------------------------------------------------------------
#$Date: 2021-02-04 05:30:39 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135501.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_4135501
loop_
_publ_author_name
'Dong, Yuyang'
'Lund, Colton J.'
'Porter, Gerard J.'
'Clarke, Ryan M.'
'Zheng, Shao-Liang'
'Cundari, Thomas R.'
'Betley, Theodore A.'
_publ_section_title
;
 Enantioselective C-H Amination Catalyzed by Nickel Iminyl Complexes
 Supported by Anionic Bisoxazoline (BOX) Ligands.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              817
_journal_page_last               829
_journal_paper_doi               10.1021/jacs.0c09839
_journal_volume                  143
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C50H42N3NiO C2H4O0.5 C2.5H2.5N0.5'
_chemical_formula_sum            'C54.5 H48.5 N3.5 Ni O2.5'
_chemical_formula_weight         851.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.06432(11)
_cell_length_b                   13.6461(2)
_cell_length_c                   35.0160(4)
_cell_measurement_reflns_used    9484
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.404
_cell_measurement_theta_min      3.476
_cell_volume                     4809.05(10)
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            44188
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        66.586
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_min         4.107
_diffrn_source                   'I/mS microfocus tube'
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 2399 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         7785
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0635
_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)+(0.1317P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1794
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.872
_reflns_Friedel_fraction_max     0.872
_reflns_number_gt                6612
_reflns_number_total             7785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c09839_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4135500--4135503.cif.'
_cod_original_cell_volume        4809.05(11)
_cod_original_formula_sum        'C54.50 H48.50 N3.50 Ni O2.50'
_cod_database_code               4135501
_shelx_shelxl_version_number     2014/7
_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   0.6845
_shelx_estimated_absorpt_t_max   0.7509
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.15916(8) 0.68954(8) 0.35762(2) 0.0359(3) Uani 1 1 d D . . . .
O1 O -0.1891(3) 0.6712(3) 0.29600(10) 0.0347(9) Uani 1 1 d . . . . .
O2 O -0.1473(4) 0.6088(4) 0.42659(11) 0.0446(11) Uani 1 1 d . . . . .
N1 N 0.0246(4) 0.6771(4) 0.31661(12) 0.0297(10) Uani 1 1 d . . . . .
N2 N 0.0488(4) 0.6319(4) 0.39673(12) 0.0325(11) Uani 1 1 d . . . . .
C1 C 0.0339(5) 0.6663(4) 0.27492(14) 0.0277(11) Uani 1 1 d . . . . .
H1 H 0.0924 0.7191 0.2645 0.033 Uiso 1 1 calc R U . . .
C2 C -0.1107(5) 0.6851(5) 0.26201(15) 0.0318(12) Uani 1 1 d . . . . .
H2A H -0.1210 0.7525 0.2521 0.038 Uiso 1 1 calc R U . . .
H2B H -0.1373 0.6381 0.2419 0.038 Uiso 1 1 calc R U . . .
C3 C -0.1029(5) 0.6685(4) 0.32624(15) 0.0290(12) Uani 1 1 d . . . . .
C4 C -0.1587(5) 0.6566(5) 0.36240(15) 0.0361(13) Uani 1 1 d . . . . .
H4 H -0.2519 0.6638 0.3655 0.043 Uiso 1 1 calc R U . . .
C5 C -0.0816(5) 0.6345(5) 0.39372(15) 0.0346(13) Uani 1 1 d . . . . .
C6 C -0.0500(5) 0.5920(6) 0.45571(16) 0.0411(15) Uani 1 1 d . . . . .
H6A H -0.0650 0.5283 0.4685 0.049 Uiso 1 1 calc R U . . .
H6B H -0.0522 0.6448 0.4751 0.049 Uiso 1 1 calc R U . . .
C7 C 0.0840(5) 0.5923(5) 0.43378(16) 0.0340(13) Uani 1 1 d . . . . .
H7 H 0.1091 0.5221 0.4296 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0894(5) 0.5634(4) 0.26207(15) 0.0289(12) Uani 1 1 d . . . . .
C9 C 0.0050(5) 0.4864(5) 0.28240(16) 0.0317(12) Uani 1 1 d . . . . .
C10 C 0.0272(6) 0.4657(5) 0.32113(18) 0.0404(13) Uani 1 1 d . . . . .
H10 H 0.1038 0.4915 0.3334 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0603(8) 0.4085(6) 0.3419(2) 0.0542(18) Uani 1 1 d . . . . .
H11 H -0.0438 0.3959 0.3681 0.065 Uiso 1 1 calc R U . . .
C12 C -0.1722(8) 0.3696(5) 0.3244(2) 0.0556(18) Uani 1 1 d . . . . .
H12 H -0.2328 0.3307 0.3386 0.067 Uiso 1 1 calc R U . . .
C13 C -0.1949(6) 0.3879(5) 0.2858(2) 0.0492(17) Uani 1 1 d . . . . .
H13 H -0.2708 0.3609 0.2735 0.059 Uiso 1 1 calc R U . . .
C14 C -0.1066(5) 0.4457(5) 0.26522(19) 0.0392(14) Uani 1 1 d . . . . .
H14 H -0.1228 0.4576 0.2389 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2403(5) 0.5558(5) 0.27073(16) 0.0361(14) Uani 1 1 d . . . . .
C16 C 0.3258(6) 0.6335(6) 0.2630(2) 0.0555(18) Uani 1 1 d . . . . .
H16 H 0.2896 0.6931 0.2536 0.067 Uiso 1 1 calc R U . . .
C17 C 0.4609(6) 0.6269(6) 0.2683(3) 0.063(2) Uani 1 1 d . . . . .
H17 H 0.5153 0.6825 0.2636 0.076 Uiso 1 1 calc R U . . .
C18 C 0.5182(6) 0.5407(7) 0.2805(2) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.6115 0.5362 0.2842 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4370(6) 0.4611(7) 0.2871(2) 0.0552(19) Uani 1 1 d . . . . .
H19 H 0.4752 0.4005 0.2946 0.066 Uiso 1 1 calc R U . . .
C20 C 0.2997(6) 0.4684(5) 0.28293(19) 0.0430(15) Uani 1 1 d . . . . .
H20 H 0.2455 0.4132 0.2885 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0831(5) 0.5530(4) 0.21795(15) 0.0310(12) Uani 1 1 d . . . . .
C22 C 0.1048(5) 0.4612(5) 0.20125(17) 0.0362(13) Uani 1 1 d . . . . .
H22 H 0.1207 0.4062 0.2172 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1035(6) 0.4484(5) 0.16222(18) 0.0414(15) Uani 1 1 d . . . . .
H23 H 0.1148 0.3849 0.1516 0.050 Uiso 1 1 calc R U . . .
C24 C 0.0856(6) 0.5297(6) 0.13828(17) 0.0468(16) Uani 1 1 d . . . . .
H24 H 0.0871 0.5220 0.1113 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0660(7) 0.6200(6) 0.15406(18) 0.0496(17) Uani 1 1 d . . . . .
H25 H 0.0531 0.6753 0.1380 0.060 Uiso 1 1 calc R U . . .
C26 C 0.0647(6) 0.6317(5) 0.19401(17) 0.0419(14) Uani 1 1 d . . . . .
H26 H 0.0509 0.6950 0.2046 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2057(5) 0.6429(5) 0.45356(14) 0.0323(13) Uani 1 1 d . . . . .
C28 C 0.3351(5) 0.5938(5) 0.43928(14) 0.0327(12) Uani 1 1 d . . . . .
C29 C 0.4484(5) 0.5936(5) 0.46240(16) 0.0370(14) Uani 1 1 d . . . . .
H29 H 0.4448 0.6235 0.4869 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5660(5) 0.5505(6) 0.45028(19) 0.0452(16) Uani 1 1 d . . . . .
H30 H 0.6419 0.5516 0.4664 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5733(6) 0.5064(6) 0.41537(19) 0.0508(18) Uani 1 1 d . . . . .
H31 H 0.6540 0.4774 0.4070 0.061 Uiso 1 1 calc R U . . .
C32 C 0.4614(7) 0.5043(7) 0.3921(2) 0.058(2) Uani 1 1 d . . . . .
H32 H 0.4652 0.4731 0.3679 0.069 Uiso 1 1 calc R U . . .
C33 C 0.3443(6) 0.5477(5) 0.40412(17) 0.0454(16) Uani 1 1 d . . . . .
H33 H 0.2687 0.5459 0.3879 0.054 Uiso 1 1 calc R U . . .
C34 C 0.2068(5) 0.7539(5) 0.44527(14) 0.0330(13) Uani 1 1 d . . . . .
C35 C 0.3230(5) 0.8038(5) 0.43701(17) 0.0411(13) Uani 1 1 d . . . . .
H35 H 0.4045 0.7689 0.4356 0.049 Uiso 1 1 calc R U . . .
C36 C 0.3222(7) 0.9040(6) 0.4308(2) 0.0547(17) Uani 1 1 d . . . . .
H36 H 0.4034 0.9366 0.4253 0.066 Uiso 1 1 calc R U . . .
C37 C 0.2062(8) 0.9574(6) 0.4324(2) 0.0556(18) Uani 1 1 d . . . . .
H37 H 0.2063 1.0260 0.4279 0.067 Uiso 1 1 calc R U . . .
C38 C 0.0889(6) 0.9081(6) 0.44093(17) 0.0465(16) Uani 1 1 d . . . . .
H38 H 0.0078 0.9435 0.4424 0.056 Uiso 1 1 calc R U . . .
C39 C 0.0892(5) 0.8096(6) 0.44708(14) 0.0394(14) Uani 1 1 d . . . . .
H39 H 0.0077 0.7776 0.4528 0.047 Uiso 1 1 calc R U . . .
C40 C 0.1944(5) 0.6230(5) 0.49705(15) 0.0363(14) Uani 1 1 d . . . . .
C41 C 0.1835(6) 0.5269(6) 0.50959(17) 0.0428(15) Uani 1 1 d . . . . .
H41 H 0.1809 0.4753 0.4914 0.051 Uiso 1 1 calc R U . . .
C42 C 0.1765(6) 0.5051(6) 0.54819(19) 0.0520(18) Uani 1 1 d . . . . .
H42 H 0.1698 0.4388 0.5562 0.062 Uiso 1 1 calc R U . . .
C43 C 0.1791(6) 0.5788(6) 0.57498(17) 0.0509(19) Uani 1 1 d . . . . .
H43 H 0.1734 0.5636 0.6014 0.061 Uiso 1 1 calc R U . . .
C44 C 0.1900(5) 0.6738(6) 0.56340(16) 0.0457(18) Uani 1 1 d . . . . .
H44 H 0.1927 0.7247 0.5819 0.055 Uiso 1 1 calc R U . . .
C45 C 0.1973(5) 0.6974(6) 0.52429(14) 0.0380(14) Uani 1 1 d . . . . .
H45 H 0.2042 0.7639 0.5165 0.046 Uiso 1 1 calc R U . . .
N3 N 0.3096(18) 0.7620(13) 0.3383(9) 0.033(4) Uani 0.551(15) 1 d D . P A 1
C46 C 0.2776(15) 0.8431(13) 0.3186(5) 0.044(4) Uani 0.551(15) 1 d D . P A 1
H46 H 0.1862 0.8558 0.3139 0.053 Uiso 0.551(15) 1 calc R U P A 1
C47 C 0.3683(14) 0.9080(13) 0.3050(5) 0.053(4) Uani 0.551(15) 1 d D . P A 1
H47 H 0.3399 0.9646 0.2915 0.064 Uiso 0.551(15) 1 calc R U P A 1
C48 C 0.5045(15) 0.8912(18) 0.3111(5) 0.052(5) Uani 0.551(15) 1 d D . P A 1
H48 H 0.5704 0.9338 0.3011 0.062 Uiso 0.551(15) 1 calc R U P A 1
C49 C 0.538(2) 0.808(3) 0.3327(18) 0.052(4) Uani 0.551(15) 1 d D . P A 1
H49 H 0.6285 0.7959 0.3391 0.063 Uiso 0.551(15) 1 calc R U P A 1
C50 C 0.440(2) 0.745(3) 0.3446(18) 0.042(3) Uani 0.551(15) 1 d D . P A 1
H50 H 0.4651 0.6876 0.3579 0.051 Uiso 0.551(15) 1 calc R U P A 1
N3A N 0.290(2) 0.7833(16) 0.3406(11) 0.033(4) Uani 0.449(15) 1 d D . P A 2
C46A C 0.2624(19) 0.8752(16) 0.3295(6) 0.044(4) Uani 0.449(15) 1 d D . P A 2
H46A H 0.1713 0.8932 0.3278 0.053 Uiso 0.449(15) 1 calc R U P A 2
C47A C 0.3546(18) 0.9447(16) 0.3204(6) 0.053(4) Uani 0.449(15) 1 d D . P A 2
H47A H 0.3277 1.0085 0.3127 0.064 Uiso 0.449(15) 1 calc R U P A 2
C48A C 0.4902(19) 0.920(2) 0.3226(6) 0.052(5) Uani 0.449(15) 1 d D . P A 2
H48A H 0.5575 0.9671 0.3172 0.062 Uiso 0.449(15) 1 calc R U P A 2
C49A C 0.522(3) 0.824(3) 0.333(2) 0.052(4) Uani 0.449(15) 1 d D . P A 2
H49A H 0.6114 0.8016 0.3325 0.063 Uiso 0.449(15) 1 calc R U P A 2
C50A C 0.421(3) 0.762(3) 0.344(2) 0.042(3) Uani 0.449(15) 1 d D . P A 2
H50A H 0.4445 0.7001 0.3542 0.051 Uiso 0.449(15) 1 calc R U P A 2
O1S O 0.0713(19) 0.6706(15) 0.0076(8) 0.098(6) Uani 0.327(8) 1 d D U P B 1
C6S C -0.011(2) 0.765(2) 0.0090(8) 0.072(6) Uani 0.327(8) 1 d D U P B 1
H6SA H -0.1030 0.7535 -0.0002 0.086 Uiso 0.327(8) 1 calc R U P B 1
H6SB H 0.0303 0.8178 -0.0061 0.086 Uiso 0.327(8) 1 calc R U P B 1
C7S C -0.008(3) 0.788(3) 0.0548(9) 0.102(8) Uani 0.327(8) 1 d D U P B 1
H7SA H -0.0513 0.8507 0.0614 0.123 Uiso 0.327(8) 1 calc R U P B 1
H7SB H -0.0441 0.7340 0.0705 0.123 Uiso 0.327(8) 1 calc R U P B 1
C8S C 0.149(3) 0.794(3) 0.0564(8) 0.090(8) Uani 0.327(8) 1 d D U P B 1
H8SA H 0.1845 0.7586 0.0788 0.108 Uiso 0.327(8) 1 calc R U P B 1
H8SB H 0.1798 0.8629 0.0571 0.108 Uiso 0.327(8) 1 calc R U P B 1
C9S C 0.190(3) 0.741(2) 0.0167(10) 0.070(7) Uani 0.327(8) 1 d D U P B 1
H9SA H 0.2024 0.7896 -0.0039 0.084 Uiso 0.327(8) 1 calc R U P B 1
H9SB H 0.2738 0.7033 0.0198 0.084 Uiso 0.327(8) 1 calc R U P B 1
O1T O 0.241(3) 0.812(3) 0.0447(13) 0.098(6) Uani 0.173(8) 1 d D . P B 2
C6T C 0.105(4) 0.835(4) 0.0583(12) 0.072(6) Uani 0.173(8) 1 d D . P B 2
H6TA H 0.1088 0.8891 0.0770 0.086 Uiso 0.173(8) 1 calc R U P B 2
H6TB H 0.0686 0.7764 0.0717 0.086 Uiso 0.173(8) 1 calc R U P B 2
C7T C 0.008(5) 0.864(6) 0.0242(15) 0.102(8) Uani 0.173(8) 1 d D . P B 2
H7TA H -0.0714 0.8209 0.0231 0.123 Uiso 0.173(8) 1 calc R U P B 2
H7TB H -0.0209 0.9332 0.0259 0.123 Uiso 0.173(8) 1 calc R U P B 2
C8T C 0.106(5) 0.846(5) -0.0105(12) 0.090(8) Uani 0.173(8) 1 d D . P B 2
H8TA H 0.1601 0.9041 -0.0166 0.108 Uiso 0.173(8) 1 calc R U P B 2
H8TB H 0.0590 0.8225 -0.0337 0.108 Uiso 0.173(8) 1 calc R U P B 2
C9T C 0.191(5) 0.760(4) 0.0098(16) 0.070(7) Uani 0.173(8) 1 d D . P B 2
H9TA H 0.1349 0.7030 0.0166 0.084 Uiso 0.173(8) 1 calc R U P B 2
H9TB H 0.2655 0.7376 -0.0066 0.084 Uiso 0.173(8) 1 calc R U P B 2
N1S N 0.4510(13) 0.6837(10) 0.1309(3) 0.060(3) Uani 0.5 1 d D U P . .
C1S C 0.4775(14) 0.6800(13) 0.1670(4) 0.061(4) Uani 0.5 1 d D U P . .
H1S H 0.4125 0.6573 0.1846 0.073 Uiso 0.5 1 calc R U P . .
C2S C 0.6009(13) 0.7091(13) 0.1798(5) 0.068(4) Uani 0.5 1 d D U P . .
H2S H 0.6160 0.7141 0.2065 0.082 Uiso 0.5 1 calc R U P . .
C3S C 0.7033(16) 0.7313(12) 0.1550(4) 0.064(4) Uani 0.5 1 d D U P . .
H3S H 0.7922 0.7394 0.1636 0.077 Uiso 0.5 1 calc R U P . .
C4S C 0.6689(15) 0.7411(15) 0.1174(5) 0.072(4) Uani 0.5 1 d D U P . .
H4S H 0.7327 0.7623 0.0991 0.086 Uiso 0.5 1 calc R U P . .
C5S C 0.5396(16) 0.7195(18) 0.1060(5) 0.085(6) Uani 0.5 1 d D U P . .
H5S H 0.5138 0.7303 0.0803 0.102 Uiso 0.5 1 calc R U P . .
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'
Ni Ni -3.0029 0.5091 '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'
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
N3 Ni1 N2 155.2(10) . . ?
N2 Ni1 N3A 151.8(12) . . ?
N3 Ni1 N1 109.0(10) . . ?
N2 Ni1 N1 94.94(17) . . ?
N3A Ni1 N1 107.5(12) . . ?
C3 O1 C2 107.2(4) . . ?
C5 O2 C6 108.0(4) . . ?
C3 N1 C1 107.7(4) . . ?
C3 N1 Ni1 118.8(3) . . ?
C1 N1 Ni1 133.2(3) . . ?
C5 N2 C7 108.9(4) . . ?
C5 N2 Ni1 120.4(4) . . ?
C7 N2 Ni1 130.3(3) . . ?
N1 C1 C2 102.3(4) . . ?
N1 C1 C8 113.3(4) . . ?
C2 C1 C8 113.5(4) . . ?
N1 C1 H1 109.2 . . ?
C2 C1 H1 109.2 . . ?
C8 C1 H1 109.2 . . ?
O1 C2 C1 104.6(4) . . ?
O1 C2 H2A 110.8 . . ?
C1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
N1 C3 O1 114.3(5) . . ?
N1 C3 C4 128.9(5) . . ?
O1 C3 C4 116.8(4) . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
N2 C5 O2 113.9(5) . . ?
N2 C5 C4 129.1(5) . . ?
O2 C5 C4 116.9(4) . . ?
O2 C6 C7 104.0(4) . . ?
O2 C6 H6A 111.0 . . ?
C7 C6 H6A 111.0 . . ?
O2 C6 H6B 111.0 . . ?
C7 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
N2 C7 C6 103.4(4) . . ?
N2 C7 C27 114.9(5) . . ?
C6 C7 C27 117.5(5) . . ?
N2 C7 H7 106.8 . . ?
C6 C7 H7 106.8 . . ?
C27 C7 H7 106.8 . . ?
C9 C8 C15 114.1(5) . . ?
C9 C8 C21 112.2(4) . . ?
C15 C8 C21 103.2(4) . . ?
C9 C8 C1 106.4(4) . . ?
C15 C8 C1 110.5(5) . . ?
C21 C8 C1 110.5(5) . . ?
C14 C9 C10 117.8(6) . . ?
C14 C9 C8 121.5(5) . . ?
C10 C9 C8 120.1(5) . . ?
C11 C10 C9 121.3(6) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 120.1(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.5(6) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 121.3(6) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C16 C15 C20 116.4(5) . . ?
C16 C15 C8 121.1(6) . . ?
C20 C15 C8 122.2(6) . . ?
C17 C16 C15 122.3(8) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 120.8(7) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 118.4(6) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C20 121.0(8) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 121.0(7) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C26 C21 C22 117.8(5) . . ?
C26 C21 C8 122.7(5) . . ?
C22 C21 C8 119.4(5) . . ?
C23 C22 C21 121.7(6) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.6(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.4(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 121.0(6) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C34 C27 C28 111.0(4) . . ?
C34 C27 C40 110.9(5) . . ?
C28 C27 C40 107.6(4) . . ?
C34 C27 C7 110.8(5) . . ?
C28 C27 C7 108.9(5) . . ?
C40 C27 C7 107.4(4) . . ?
C33 C28 C29 117.3(5) . . ?
C33 C28 C27 122.7(5) . . ?
C29 C28 C27 120.0(5) . . ?
C30 C29 C28 121.3(5) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.4(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C28 121.5(6) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
C35 C34 C39 117.0(6) . . ?
C35 C34 C27 122.0(5) . . ?
C39 C34 C27 121.0(5) . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 121.4(7) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 118.2(7) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 120.7(6) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C34 121.9(6) . . ?
C38 C39 H39 119.1 . . ?
C34 C39 H39 119.1 . . ?
C41 C40 C45 118.3(5) . . ?
C41 C40 C27 118.8(6) . . ?
C45 C40 C27 122.9(6) . . ?
C42 C41 C40 121.1(7) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 120.4(7) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.6(6) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 120.7(7) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 119.9(7) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 N3 C50 117.1(14) . . ?
C46 N3 Ni1 114.4(13) . . ?
C50 N3 Ni1 128.3(17) . . ?
N3 C46 C47 123.8(13) . . ?
N3 C46 H46 118.1 . . ?
C47 C46 H46 118.1 . . ?
C46 C47 C48 119.7(14) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 116.8(14) . . ?
C49 C48 H48 121.6 . . ?
C47 C48 H48 121.6 . . ?
C50 C49 C48 119.5(17) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
N3 C50 C49 123.0(17) . . ?
N3 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
C46A N3A C50A 115.5(17) . . ?
C46A N3A Ni1 124.2(16) . . ?
C50A N3A Ni1 120(2) . . ?
N3A C46A C47A 125.0(16) . . ?
N3A C46A H46A 117.5 . . ?
C47A C46A H46A 117.5 . . ?
C46A C47A C48A 118.8(17) . . ?
C46A C47A H47A 120.6 . . ?
C48A C47A H47A 120.6 . . ?
C49A C48A C47A 117.2(18) . . ?
C49A C48A H48A 121.4 . . ?
C47A C48A H48A 121.4 . . ?
C50A C49A C48A 119(2) . . ?
C50A C49A H49A 120.7 . . ?
C48A C49A H49A 120.7 . . ?
N3A C50A C49A 124(2) . . ?
N3A C50A H50A 117.8 . . ?
C49A C50A H50A 117.8 . . ?
C6S O1S C9S 84.0(17) . . ?
O1S C6S C7S 101(2) . . ?
O1S C6S H6SA 111.6 . . ?
C7S C6S H6SA 111.6 . . ?
O1S C6S H6SB 111.6 . . ?
C7S C6S H6SB 111.6 . . ?
H6SA C6S H6SB 109.4 . . ?
C8S C7S C6S 93.9(16) . . ?
C8S C7S H7SA 112.9 . . ?
C6S C7S H7SA 112.9 . . ?
C8S C7S H7SB 112.9 . . ?
C6S C7S H7SB 112.9 . . ?
H7SA C7S H7SB 110.4 . . ?
C7S C8S C9S 101.7(17) . . ?
C7S C8S H8SA 111.4 . . ?
C9S C8S H8SA 111.4 . . ?
C7S C8S H8SB 111.4 . . ?
C9S C8S H8SB 111.4 . . ?
H8SA C8S H8SB 109.3 . . ?
O1S C9S C8S 105(2) . . ?
O1S C9S H9SA 110.8 . . ?
C8S C9S H9SA 110.8 . . ?
O1S C9S H9SB 110.8 . . ?
C8S C9S H9SB 110.8 . . ?
H9SA C9S H9SB 108.9 . . ?
C6T O1T C9T 93(3) . . ?
O1T C6T C7T 112(3) . . ?
O1T C6T H6TA 109.2 . . ?
C7T C6T H6TA 109.2 . . ?
O1T C6T H6TB 109.2 . . ?
C7T C6T H6TB 109.2 . . ?
H6TA C6T H6TB 107.9 . . ?
C8T C7T C6T 98.8(19) . . ?
C8T C7T H7TA 112.0 . . ?
C6T C7T H7TA 112.0 . . ?
C8T C7T H7TB 112.0 . . ?
C6T C7T H7TB 112.0 . . ?
H7TA C7T H7TB 109.7 . . ?
C7T C8T C9T 96(2) . . ?
C7T C8T H8TA 112.5 . . ?
C9T C8T H8TA 112.5 . . ?
C7T C8T H8TB 112.5 . . ?
C9T C8T H8TB 112.5 . . ?
H8TA C8T H8TB 110.0 . . ?
O1T C9T C8T 101(3) . . ?
O1T C9T H9TA 111.6 . . ?
C8T C9T H9TA 111.6 . . ?
O1T C9T H9TB 111.6 . . ?
C8T C9T H9TB 111.6 . . ?
H9TA C9T H9TB 109.4 . . ?
C1S N1S C5S 120.9(15) . . ?
N1S C1S C2S 119.4(15) . . ?
N1S C1S H1S 120.3 . . ?
C2S C1S H1S 120.3 . . ?
C1S C2S C3S 122.2(15) . . ?
C1S C2S H2S 118.9 . . ?
C3S C2S H2S 118.9 . . ?
C4S C3S C2S 115.9(15) . . ?
C4S C3S H3S 122.0 . . ?
C2S C3S H3S 122.0 . . ?
C3S C4S C5S 119.3(16) . . ?
C3S C4S H4S 120.3 . . ?
C5S C4S H4S 120.3 . . ?
N1S C5S C4S 120.9(15) . . ?
N1S C5S H5S 119.5 . . ?
C4S C5S H5S 119.5 . . ?
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 N3 1.930(13) . ?
Ni1 N2 1.930(5) . ?
Ni1 N3A 1.934(15) . ?
Ni1 N1 1.981(4) . ?
O1 C3 1.369(6) . ?
O1 C2 1.440(6) . ?
O2 C5 1.373(6) . ?
O2 C6 1.432(6) . ?
N1 C3 1.332(6) . ?
N1 C1 1.470(6) . ?
N2 C5 1.318(7) . ?
N2 C7 1.450(7) . ?
C1 C2 1.546(6) . ?
C1 C8 1.577(8) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.395(7) . ?
C4 C5 1.376(8) . ?
C4 H4 0.9500 . ?
C6 C7 1.552(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C27 1.567(7) . ?
C7 H7 1.0000 . ?
C8 C9 1.527(8) . ?
C8 C15 1.552(7) . ?
C8 C21 1.553(7) . ?
C9 C14 1.391(8) . ?
C9 C10 1.403(9) . ?
C10 C11 1.382(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.392(10) . ?
C15 C20 1.401(10) . ?
C16 C17 1.375(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.375(9) . ?
C21 C22 1.400(9) . ?
C22 C23 1.378(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C34 1.542(9) . ?
C27 C28 1.548(7) . ?
C27 C40 1.551(7) . ?
C28 C33 1.385(8) . ?
C28 C29 1.399(8) . ?
C29 C30 1.388(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.364(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.385(8) . ?
C34 C39 1.409(8) . ?
C35 C36 1.384(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.361(11) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.387(10) . ?
C40 C45 1.393(9) . ?
C41 C42 1.386(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.363(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.409(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
N3 C46 1.344(15) . ?
N3 C50 1.351(14) . ?
C46 C47 1.358(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.406(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(18) . ?
C48 H48 0.9500 . ?
C49 C50 1.375(15) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
N3A C46A 1.344(17) . ?
N3A C50A 1.349(16) . ?
C46A C47A 1.365(17) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.407(17) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.40(2) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.374(17) . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9500 . ?
O1S C6S 1.53(3) . ?
O1S C9S 1.57(3) . ?
C6S C7S 1.63(3) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.58(4) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S C9S 1.62(3) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
O1T C6T 1.48(3) . ?
O1T C9T 1.50(4) . ?
C6T C7T 1.60(3) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C7T C8T 1.59(5) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C8T C9T 1.62(4) . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
N1S C1S 1.293(17) . ?
N1S C5S 1.339(18) . ?
C1S C2S 1.378(16) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.381(17) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.369(17) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.392(17) . ?
C4S H4S 0.9500 . ?
C5S H5S 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
_geom_torsion_publ_flag
C3 N1 C1 C2 18.3(6) . . . . ?
Ni1 N1 C1 C2 -167.6(4) . . . . ?
C3 N1 C1 C8 -104.2(5) . . . . ?
Ni1 N1 C1 C8 69.9(6) . . . . ?
C3 O1 C2 C1 12.7(6) . . . . ?
N1 C1 C2 O1 -18.6(6) . . . . ?
C8 C1 C2 O1 103.8(5) . . . . ?
C1 N1 C3 O1 -11.7(7) . . . . ?
Ni1 N1 C3 O1 173.2(4) . . . . ?
C1 N1 C3 C4 167.7(6) . . . . ?
Ni1 N1 C3 C4 -7.4(9) . . . . ?
C2 O1 C3 N1 -1.2(7) . . . . ?
C2 O1 C3 C4 179.3(5) . . . . ?
N1 C3 C4 C5 -11.8(11) . . . . ?
O1 C3 C4 C5 167.6(6) . . . . ?
C7 N2 C5 O2 5.8(8) . . . . ?
Ni1 N2 C5 O2 -167.7(4) . . . . ?
C7 N2 C5 C4 -172.4(7) . . . . ?
Ni1 N2 C5 C4 14.1(10) . . . . ?
C6 O2 C5 N2 3.4(8) . . . . ?
C6 O2 C5 C4 -178.2(6) . . . . ?
C3 C4 C5 N2 8.3(11) . . . . ?
C3 C4 C5 O2 -169.9(6) . . . . ?
C5 O2 C6 C7 -10.3(7) . . . . ?
C5 N2 C7 C6 -11.6(7) . . . . ?
Ni1 N2 C7 C6 161.1(5) . . . . ?
C5 N2 C7 C27 -140.9(5) . . . . ?
Ni1 N2 C7 C27 31.8(8) . . . . ?
O2 C6 C7 N2 13.1(7) . . . . ?
O2 C6 C7 C27 140.8(6) . . . . ?
N1 C1 C8 C9 52.1(5) . . . . ?
C2 C1 C8 C9 -64.0(5) . . . . ?
N1 C1 C8 C15 -72.2(6) . . . . ?
C2 C1 C8 C15 171.7(5) . . . . ?
N1 C1 C8 C21 174.2(4) . . . . ?
C2 C1 C8 C21 58.1(6) . . . . ?
C15 C8 C9 C14 -144.7(5) . . . . ?
C21 C8 C9 C14 -27.8(7) . . . . ?
C1 C8 C9 C14 93.2(6) . . . . ?
C15 C8 C9 C10 44.7(7) . . . . ?
C21 C8 C9 C10 161.6(5) . . . . ?
C1 C8 C9 C10 -77.4(6) . . . . ?
C14 C9 C10 C11 -1.4(9) . . . . ?
C8 C9 C10 C11 169.5(6) . . . . ?
C9 C10 C11 C12 0.5(11) . . . . ?
C10 C11 C12 C13 0.5(11) . . . . ?
C11 C12 C13 C14 -0.7(10) . . . . ?
C12 C13 C14 C9 -0.2(10) . . . . ?
C10 C9 C14 C13 1.2(9) . . . . ?
C8 C9 C14 C13 -169.6(6) . . . . ?
C9 C8 C15 C16 -163.1(6) . . . . ?
C21 C8 C15 C16 74.9(7) . . . . ?
C1 C8 C15 C16 -43.3(8) . . . . ?
C9 C8 C15 C20 23.5(8) . . . . ?
C21 C8 C15 C20 -98.5(6) . . . . ?
C1 C8 C15 C20 143.4(6) . . . . ?
C20 C15 C16 C17 -2.5(11) . . . . ?
C8 C15 C16 C17 -176.3(7) . . . . ?
C15 C16 C17 C18 2.4(13) . . . . ?
C16 C17 C18 C19 0.0(12) . . . . ?
C17 C18 C19 C20 -2.2(11) . . . . ?
C18 C19 C20 C15 2.0(11) . . . . ?
C16 C15 C20 C19 0.3(9) . . . . ?
C8 C15 C20 C19 174.0(6) . . . . ?
C9 C8 C21 C26 134.1(6) . . . . ?
C15 C8 C21 C26 -102.7(6) . . . . ?
C1 C8 C21 C26 15.5(7) . . . . ?
C9 C8 C21 C22 -49.8(6) . . . . ?
C15 C8 C21 C22 73.4(6) . . . . ?
C1 C8 C21 C22 -168.4(4) . . . . ?
C26 C21 C22 C23 -2.1(8) . . . . ?
C8 C21 C22 C23 -178.4(5) . . . . ?
C21 C22 C23 C24 2.6(9) . . . . ?
C22 C23 C24 C25 -1.8(9) . . . . ?
C23 C24 C25 C26 0.5(10) . . . . ?
C22 C21 C26 C25 0.7(9) . . . . ?
C8 C21 C26 C25 176.9(6) . . . . ?
C24 C25 C26 C21 0.0(11) . . . . ?
N2 C7 C27 C34 36.3(6) . . . . ?
C6 C7 C27 C34 -85.7(6) . . . . ?
N2 C7 C27 C28 -86.1(6) . . . . ?
C6 C7 C27 C28 152.0(5) . . . . ?
N2 C7 C27 C40 157.6(5) . . . . ?
C6 C7 C27 C40 35.7(7) . . . . ?
C34 C27 C28 C33 -96.1(7) . . . . ?
C40 C27 C28 C33 142.3(6) . . . . ?
C7 C27 C28 C33 26.1(8) . . . . ?
C34 C27 C28 C29 84.7(7) . . . . ?
C40 C27 C28 C29 -36.9(8) . . . . ?
C7 C27 C28 C29 -153.0(6) . . . . ?
C33 C28 C29 C30 1.1(10) . . . . ?
C27 C28 C29 C30 -179.7(6) . . . . ?
C28 C29 C30 C31 -0.4(11) . . . . ?
C29 C30 C31 C32 -0.5(12) . . . . ?
C30 C31 C32 C33 0.8(13) . . . . ?
C31 C32 C33 C28 -0.1(13) . . . . ?
C29 C28 C33 C32 -0.8(11) . . . . ?
C27 C28 C33 C32 -180.0(7) . . . . ?
C28 C27 C34 C35 -17.7(7) . . . . ?
C40 C27 C34 C35 102.0(6) . . . . ?
C7 C27 C34 C35 -138.8(5) . . . . ?
C28 C27 C34 C39 164.5(5) . . . . ?
C40 C27 C34 C39 -75.9(6) . . . . ?
C7 C27 C34 C39 43.4(6) . . . . ?
C39 C34 C35 C36 -0.1(9) . . . . ?
C27 C34 C35 C36 -178.0(6) . . . . ?
C34 C35 C36 C37 -0.3(11) . . . . ?
C35 C36 C37 C38 0.6(12) . . . . ?
C36 C37 C38 C39 -0.6(11) . . . . ?
C37 C38 C39 C34 0.2(9) . . . . ?
C35 C34 C39 C38 0.2(8) . . . . ?
C27 C34 C39 C38 178.1(5) . . . . ?
C34 C27 C40 C41 176.0(5) . . . . ?
C28 C27 C40 C41 -62.4(6) . . . . ?
C7 C27 C40 C41 54.7(6) . . . . ?
C34 C27 C40 C45 -5.3(6) . . . . ?
C28 C27 C40 C45 116.3(5) . . . . ?
C7 C27 C40 C45 -126.6(5) . . . . ?
C45 C40 C41 C42 -0.4(8) . . . . ?
C27 C40 C41 C42 178.4(5) . . . . ?
C40 C41 C42 C43 0.5(9) . . . . ?
C41 C42 C43 C44 -0.6(9) . . . . ?
C42 C43 C44 C45 0.6(8) . . . . ?
C41 C40 C45 C44 0.4(7) . . . . ?
C27 C40 C45 C44 -178.3(4) . . . . ?
C43 C44 C45 C40 -0.5(7) . . . . ?
C50 N3 C46 C47 0(3) . . . . ?
Ni1 N3 C46 C47 175.0(15) . . . . ?
N3 C46 C47 C48 1(2) . . . . ?
C46 C47 C48 C49 -3(4) . . . . ?
C47 C48 C49 C50 4(6) . . . . ?
C46 N3 C50 C49 2(6) . . . . ?
Ni1 N3 C50 C49 -173(4) . . . . ?
C48 C49 C50 N3 -4(7) . . . . ?
C50A N3A C46A C47A 2(3) . . . . ?
Ni1 N3A C46A C47A 174(2) . . . . ?
N3A C46A C47A C48A 0(2) . . . . ?
C46A C47A C48A C49A 2(4) . . . . ?
C47A C48A C49A C50A -6(7) . . . . ?
C46A N3A C50A C49A -7(7) . . . . ?
Ni1 N3A C50A C49A -179(5) . . . . ?
C48A C49A C50A N3A 9(9) . . . . ?
C9S O1S C6S C7S -71(2) . . . . ?
O1S C6S C7S C8S 59(3) . . . . ?
C6S C7S C8S C9S -17(3) . . . . ?
C6S O1S C9S C8S 57(3) . . . . ?
C7S C8S C9S O1S -26(3) . . . . ?
C9T O1T C6T C7T -40(5) . . . . ?
O1T C6T C7T C8T 5(6) . . . . ?
C6T C7T C8T C9T 30(5) . . . . ?
C6T O1T C9T C8T 59(4) . . . . ?
C7T C8T C9T O1T -58(4) . . . . ?
C5S N1S C1S C2S -3(3) . . . . ?
N1S C1S C2S C3S -8(3) . . . . ?
C1S C2S C3S C4S 12(3) . . . . ?
C2S C3S C4S C5S -6(3) . . . . ?
C1S N1S C5S C4S 9(3) . . . . ?
C3S C4S C5S N1S -4(3) . . . . ?
