#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557915.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_1557915
loop_
_publ_author_name
'Su, Yu-Chia'
'Tsui, Chih-Hsiang'
'Tsai, Chen-Yen'
'Ko, Bao-Tsan'
_publ_section_title
;
 Highly active bimetallic nickel catalysts for alternating
 copolymerization of carbon dioxide with epoxides
;
_journal_issue                   18
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3225
_journal_page_last               3236
_journal_paper_doi               10.1039/D0PY00174K
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C55 H84 N8 Ni2 O10'
_chemical_formula_weight         1134.72
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-07-28 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.058(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3819(4)
_cell_length_b                   22.5315(7)
_cell_length_c                   19.0121(8)
_cell_measurement_reflns_used    8935
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.4800
_cell_measurement_theta_min      3.0550
_cell_volume                     5710.1(3)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47943
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.8691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         12400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+0.7811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                7275
_reflns_number_total             12400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0py00174k2.cif
_cod_data_source_block           cui02
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557911--1557915.cif.

 Adding full bibliography for 1557911--1557915.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557915
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.85461(4) 0.17219(2) 0.37153(3) 0.01775(13) Uani 1 1 d . . .
Ni2 Ni 0.63673(4) 0.16426(2) 0.39177(3) 0.01709(13) Uani 1 1 d . . .
O1 O 0.73240(19) 0.22435(11) 0.36285(14) 0.0193(6) Uani 1 1 d . . .
O2 O 0.76156(18) 0.11484(10) 0.42641(13) 0.0170(6) Uani 1 1 d . . .
O3 O 0.8000(2) 0.13079(11) 0.27886(14) 0.0222(6) Uani 1 1 d . . .
O4 O 0.6342(2) 0.12751(11) 0.29330(14) 0.0206(6) Uani 1 1 d . . .
O5 O 0.8927(2) 0.21277(12) 0.46864(14) 0.0252(7) Uani 1 1 d . . .
O6 O 1.0495(2) 0.24174(14) 0.45668(16) 0.0393(8) Uani 1 1 d . . .
O7 O 0.51161(19) 0.21574(11) 0.35293(15) 0.0251(7) Uani 1 1 d . . .
H7SA H 0.5022 0.2527 0.3755 0.030 Uiso 1 1 d R . .
N1 N 0.6365(2) 0.21451(13) 0.48627(17) 0.0200(7) Uani 1 1 d . . .
N2 N 0.6711(2) 0.27080(13) 0.49471(17) 0.0188(7) Uani 1 1 d . . .
N3 N 0.6709(3) 0.29289(14) 0.55969(17) 0.0246(8) Uani 1 1 d . . .
N4 N 0.5559(2) 0.09146(13) 0.41709(17) 0.0187(7) Uani 1 1 d . . .
N5 N 0.5870(2) 0.03626(13) 0.40226(16) 0.0174(7) Uani 1 1 d . . .
N6 N 0.5157(2) -0.00548(13) 0.40107(18) 0.0224(8) Uani 1 1 d . . .
N7 N 0.9306(2) 0.23423(13) 0.31371(16) 0.0187(7) Uani 1 1 d . . .
H7C H 0.9814 0.2510 0.3439 0.022 Uiso 1 1 d R . .
N8 N 0.9780(2) 0.11961(14) 0.38291(19) 0.0256(8) Uani 1 1 d . . .
H8C H 1.0271 0.1421 0.4084 0.031 Uiso 1 1 d R . .
C1 C 0.7490(3) 0.27951(16) 0.3825(2) 0.0184(9) Uani 1 1 d . . .
C2 C 0.7128(3) 0.30575(16) 0.4417(2) 0.0192(9) Uani 1 1 d . . .
C3 C 0.7266(3) 0.36634(16) 0.4558(2) 0.0214(9) Uani 1 1 d . . .
H3B H 0.6991 0.3831 0.4957 0.026 Uiso 1 1 calc R . .
C4 C 0.7791(3) 0.40243(17) 0.4134(2) 0.0222(9) Uani 1 1 d . . .
C5 C 0.8235(3) 0.37418(17) 0.3574(2) 0.0221(9) Uani 1 1 d . . .
H5A H 0.8635 0.3973 0.3288 0.026 Uiso 1 1 calc R . .
C6 C 0.8112(3) 0.31450(17) 0.3425(2) 0.0207(9) Uani 1 1 d . . .
C7 C 0.8621(3) 0.28360(16) 0.2853(2) 0.0220(9) Uani 1 1 d . . .
H7A H 0.9017 0.3129 0.2607 0.026 Uiso 1 1 calc R . .
H7B H 0.8104 0.2670 0.2503 0.026 Uiso 1 1 calc R . .
C8 C 0.9776(3) 0.20494(17) 0.2548(2) 0.0231(9) Uani 1 1 d . . .
H8A H 1.0079 0.2360 0.2266 0.028 Uiso 1 1 calc R . .
H8B H 0.9241 0.1854 0.2237 0.028 Uiso 1 1 calc R . .
C9 C 1.0584(3) 0.15865(18) 0.2767(2) 0.0257(10) Uani 1 1 d . . .
C10 C 1.0194(3) 0.10482(18) 0.3178(2) 0.0302(10) Uani 1 1 d . . .
H10A H 0.9673 0.0841 0.2867 0.036 Uiso 1 1 calc R . .
H10B H 1.0756 0.0767 0.3283 0.036 Uiso 1 1 calc R . .
C11 C 0.9598(3) 0.06784(16) 0.4285(2) 0.0196(9) Uani 1 1 d . . .
H11A H 0.9539 0.0822 0.4772 0.024 Uiso 1 1 calc R . .
H11B H 1.0188 0.0412 0.4300 0.024 Uiso 1 1 calc R . .
C12 C 0.8671(3) 0.03235(16) 0.4050(2) 0.0178(9) Uani 1 1 d . . .
C13 C 0.7703(3) 0.05796(16) 0.4078(2) 0.0180(9) Uani 1 1 d . . .
C14 C 0.6877(3) 0.01977(16) 0.3919(2) 0.0169(8) Uani 1 1 d . . .
C15 C 0.7011(3) -0.03865(17) 0.3688(2) 0.0233(9) Uani 1 1 d . . .
H15A H 0.6436 -0.0626 0.3569 0.028 Uiso 1 1 calc R . .
C16 C 0.7953(3) -0.06236(16) 0.3627(2) 0.0214(9) Uani 1 1 d . . .
C17 C 0.8775(3) -0.02537(16) 0.3831(2) 0.0207(9) Uani 1 1 d . . .
H17A H 0.9433 -0.0410 0.3817 0.025 Uiso 1 1 calc R . .
C18 C 0.6104(3) 0.19988(16) 0.5513(2) 0.0175(8) Uani 1 1 d . . .
C19 C 0.5714(3) 0.14698(17) 0.5780(2) 0.0223(9) Uani 1 1 d . . .
H19A H 0.5564 0.1136 0.5483 0.027 Uiso 1 1 calc R . .
C20 C 0.5560(3) 0.14570(18) 0.6476(2) 0.0242(10) Uani 1 1 d . . .
H20A H 0.5289 0.1107 0.6664 0.029 Uiso 1 1 calc R . .
C21 C 0.5789(3) 0.19452(18) 0.6936(2) 0.0284(10) Uani 1 1 d . . .
H21A H 0.5682 0.1911 0.7422 0.034 Uiso 1 1 calc R . .
C22 C 0.6160(3) 0.24629(18) 0.6689(2) 0.0289(10) Uani 1 1 d . . .
H22A H 0.6302 0.2794 0.6990 0.035 Uiso 1 1 calc R . .
C23 C 0.6322(3) 0.24830(16) 0.5967(2) 0.0209(9) Uani 1 1 d . . .
C24 C 0.7908(3) 0.46916(17) 0.4261(2) 0.0259(10) Uani 1 1 d . . .
C25 C 0.9031(3) 0.4853(2) 0.4249(3) 0.0439(14) Uani 1 1 d . . .
H25A H 0.9431 0.4617 0.4603 0.066 Uiso 1 1 calc R . .
H25B H 0.9126 0.5276 0.4355 0.066 Uiso 1 1 calc R . .
H25C H 0.9247 0.4768 0.3780 0.066 Uiso 1 1 calc R . .
C26 C 0.7613(4) 0.48774(19) 0.4985(2) 0.0420(13) Uani 1 1 d . . .
H26A H 0.8063 0.4688 0.5353 0.063 Uiso 1 1 calc R . .
H26B H 0.6920 0.4755 0.5036 0.063 Uiso 1 1 calc R . .
H26C H 0.7666 0.5310 0.5033 0.063 Uiso 1 1 calc R . .
C27 C 0.7366(3) 0.50653(17) 0.3659(2) 0.0292(11) Uani 1 1 d . . .
H27A H 0.7481 0.5487 0.3789 0.035 Uiso 1 1 calc R . .
H27B H 0.7728 0.4994 0.3235 0.035 Uiso 1 1 calc R . .
C28 C 0.6236(4) 0.5007(2) 0.3419(3) 0.0372(12) Uani 1 1 d . . .
C29 C 0.5975(4) 0.4424(2) 0.3036(3) 0.0481(14) Uani 1 1 d . . .
H29A H 0.5269 0.4430 0.2849 0.072 Uiso 1 1 calc R . .
H29B H 0.6088 0.4092 0.3366 0.072 Uiso 1 1 calc R . .
H29C H 0.6400 0.4376 0.2646 0.072 Uiso 1 1 calc R . .
C30 C 0.5545(4) 0.5060(3) 0.4022(3) 0.0595(16) Uani 1 1 d . . .
H30A H 0.4843 0.5068 0.3824 0.089 Uiso 1 1 calc R . .
H30B H 0.5699 0.5428 0.4285 0.089 Uiso 1 1 calc R . .
H30C H 0.5652 0.4720 0.4340 0.089 Uiso 1 1 calc R . .
C31 C 0.5998(5) 0.5514(2) 0.2896(3) 0.0683(19) Uani 1 1 d . . .
H31A H 0.5298 0.5483 0.2699 0.103 Uiso 1 1 calc R . .
H31B H 0.6442 0.5488 0.2514 0.103 Uiso 1 1 calc R . .
H31C H 0.6101 0.5895 0.3141 0.103 Uiso 1 1 calc R . .
C32 C 1.1503(3) 0.1869(2) 0.3149(3) 0.0390(12) Uani 1 1 d . . .
H32A H 1.1740 0.2192 0.2861 0.059 Uiso 1 1 calc R . .
H32B H 1.2033 0.1571 0.3231 0.059 Uiso 1 1 calc R . .
H32C H 1.1332 0.2029 0.3603 0.059 Uiso 1 1 calc R . .
C33 C 1.0888(4) 0.1311(2) 0.2073(3) 0.0407(12) Uani 1 1 d . . .
H33A H 1.1119 0.1625 0.1769 0.061 Uiso 1 1 calc R . .
H33B H 1.0309 0.1109 0.1830 0.061 Uiso 1 1 calc R . .
H33C H 1.1431 0.1024 0.2181 0.061 Uiso 1 1 calc R . .
C34 C 0.8114(3) -0.12594(17) 0.3370(2) 0.0254(10) Uani 1 1 d . . .
C35 C 0.7123(3) -0.16138(17) 0.3289(3) 0.0313(11) Uani 1 1 d . . .
H35A H 0.6839 -0.1634 0.3746 0.047 Uiso 1 1 calc R . .
H35B H 0.7255 -0.2016 0.3126 0.047 Uiso 1 1 calc R . .
H35C H 0.6647 -0.1416 0.2945 0.047 Uiso 1 1 calc R . .
C36 C 0.8808(3) -0.15924(18) 0.3933(2) 0.0312(11) Uani 1 1 d . . .
H36A H 0.8469 -0.1632 0.4367 0.047 Uiso 1 1 calc R . .
H36B H 0.9432 -0.1369 0.4032 0.047 Uiso 1 1 calc R . .
H36C H 0.8960 -0.1988 0.3756 0.047 Uiso 1 1 calc R . .
C37 C 0.8649(3) -0.12846(18) 0.2679(2) 0.0294(11) Uani 1 1 d . . .
H37A H 0.9366 -0.1198 0.2816 0.035 Uiso 1 1 calc R . .
H37B H 0.8617 -0.1704 0.2522 0.035 Uiso 1 1 calc R . .
C38 C 0.8353(3) -0.09057(19) 0.2015(2) 0.0311(11) Uani 1 1 d . . .
C39 C 0.8782(4) -0.02815(18) 0.2090(2) 0.0359(12) Uani 1 1 d . . .
H39A H 0.8640 -0.0067 0.1644 0.054 Uiso 1 1 calc R . .
H39B H 0.9509 -0.0304 0.2206 0.054 Uiso 1 1 calc R . .
H39C H 0.8474 -0.0072 0.2467 0.054 Uiso 1 1 calc R . .
C40 C 0.7212(3) -0.0857(2) 0.1828(3) 0.0406(12) Uani 1 1 d . . .
H40A H 0.7082 -0.0649 0.1376 0.061 Uiso 1 1 calc R . .
H40B H 0.6910 -0.0635 0.2198 0.061 Uiso 1 1 calc R . .
H40C H 0.6919 -0.1255 0.1789 0.061 Uiso 1 1 calc R . .
C41 C 0.8810(4) -0.1215(2) 0.1397(2) 0.0430(13) Uani 1 1 d . . .
H41A H 0.8688 -0.0973 0.0969 0.065 Uiso 1 1 calc R . .
H41B H 0.8498 -0.1606 0.1316 0.065 Uiso 1 1 calc R . .
H41C H 0.9534 -0.1264 0.1510 0.065 Uiso 1 1 calc R . .
C42 C 0.4575(3) 0.08481(17) 0.4272(2) 0.0187(9) Uani 1 1 d . . .
C43 C 0.3862(3) 0.12643(18) 0.4475(2) 0.0237(9) Uani 1 1 d . . .
H43A H 0.4025 0.1671 0.4548 0.028 Uiso 1 1 calc R . .
C44 C 0.2937(3) 0.10516(19) 0.4560(2) 0.0273(10) Uani 1 1 d . . .
H44A H 0.2442 0.1316 0.4705 0.033 Uiso 1 1 calc R . .
C45 C 0.2677(3) 0.04492(19) 0.4441(2) 0.0307(11) Uani 1 1 d . . .
H45A H 0.2010 0.0326 0.4498 0.037 Uiso 1 1 calc R . .
C46 C 0.3348(3) 0.00425(18) 0.4249(2) 0.0283(10) Uani 1 1 d . . .
H46A H 0.3167 -0.0362 0.4172 0.034 Uiso 1 1 calc R . .
C47 C 0.4325(3) 0.02472(17) 0.4168(2) 0.0221(9) Uani 1 1 d . . .
C48 C 0.7092(3) 0.11924(16) 0.2585(2) 0.0207(9) Uani 1 1 d . . .
C49 C 0.6890(3) 0.09275(18) 0.1855(2) 0.0286(10) Uani 1 1 d . . .
H49A H 0.6263 0.1090 0.1628 0.043 Uiso 1 1 calc R . .
H49B H 0.6832 0.0495 0.1893 0.043 Uiso 1 1 calc R . .
H49C H 0.7444 0.1025 0.1571 0.043 Uiso 1 1 calc R . .
C50 C 0.9692(3) 0.24553(17) 0.4850(2) 0.0236(10) Uani 1 1 d . . .
C51 C 0.9585(4) 0.2912(2) 0.5417(3) 0.0445(13) Uani 1 1 d . . .
H51A H 1.0247 0.3000 0.5657 0.067 Uiso 1 1 calc R . .
H51B H 0.9145 0.2758 0.5760 0.067 Uiso 1 1 calc R . .
H51C H 0.9295 0.3276 0.5203 0.067 Uiso 1 1 calc R . .
C52 C 0.4403(3) 0.1999(2) 0.2961(2) 0.0325(11) Uani 1 1 d . . .
H52A H 0.4082 0.2359 0.2757 0.049 Uiso 1 1 calc R . .
H52B H 0.3892 0.1740 0.3135 0.049 Uiso 1 1 calc R . .
H52C H 0.4743 0.1791 0.2598 0.049 Uiso 1 1 calc R . .
O1S O 0.8405(3) 0.40285(15) 0.07002(17) 0.0500(10) Uani 1 1 d . . .
H1SD H 0.8120 0.3860 0.0336 0.075 Uiso 1 1 d R . .
C1S C 0.8406(4) 0.3647(3) 0.1275(3) 0.0549(16) Uani 1 1 d . . .
H1SA H 0.8727 0.3843 0.1697 0.082 Uiso 1 1 calc R . .
H1SB H 0.8779 0.3285 0.1180 0.082 Uiso 1 1 calc R . .
H1SC H 0.7714 0.3543 0.1355 0.082 Uiso 1 1 calc R . .
O2S O 0.2399(2) 0.22788(14) -0.00363(17) 0.0442(9) Uani 1 1 d . . .
H2SD H 0.1814 0.2241 -0.0244 0.066 Uiso 1 1 d R . .
C2S C 0.2462(4) 0.1929(3) 0.0574(3) 0.0590(16) Uani 1 1 d . . .
H2SA H 0.2175 0.1537 0.0461 0.088 Uiso 1 1 calc R . .
H2SB H 0.2087 0.2120 0.0932 0.088 Uiso 1 1 calc R . .
H2SC H 0.3166 0.1886 0.0756 0.088 Uiso 1 1 calc R . .
O3S O 0.4087(3) 0.28661(14) 0.4328(2) 0.0571(11) Uani 1 1 d . . .
H3SD H 0.3454 0.2867 0.4342 0.086 Uiso 1 1 d R . .
C3S C 0.4464(4) 0.3419(2) 0.4574(3) 0.0482(14) Uani 1 1 d . . .
H3SA H 0.3926 0.3716 0.4527 0.072 Uiso 1 1 calc R . .
H3SB H 0.5010 0.3543 0.4296 0.072 Uiso 1 1 calc R . .
H3SC H 0.4718 0.3384 0.5072 0.072 Uiso 1 1 calc R . .
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
O1 Ni1 N8 178.59(13) . . ?
O1 Ni1 O3 88.29(10) . . ?
N8 Ni1 O3 92.90(13) . . ?
O1 Ni1 O5 87.13(11) . . ?
N8 Ni1 O5 91.62(13) . . ?
O3 Ni1 O5 173.29(11) . . ?
O1 Ni1 N7 89.75(11) . . ?
N8 Ni1 N7 91.01(13) . . ?
O3 Ni1 N7 90.30(12) . . ?
O5 Ni1 N7 94.58(12) . . ?
O1 Ni1 O2 83.58(10) . . ?
N8 Ni1 O2 95.69(11) . . ?
O3 Ni1 O2 88.05(10) . . ?
O5 Ni1 O2 86.57(10) . . ?
N7 Ni1 O2 173.17(11) . . ?
O1 Ni1 Ni2 41.14(7) . . ?
N8 Ni1 Ni2 138.41(9) . . ?
O3 Ni1 Ni2 78.87(8) . . ?
O5 Ni1 Ni2 94.46(8) . . ?
N7 Ni1 Ni2 129.27(9) . . ?
O2 Ni1 Ni2 43.90(7) . . ?
O1 Ni2 O4 88.95(11) . . ?
O1 Ni2 N4 169.96(12) . . ?
O4 Ni2 N4 85.66(12) . . ?
O1 Ni2 O2 86.13(10) . . ?
O4 Ni2 O2 91.23(10) . . ?
N4 Ni2 O2 85.53(11) . . ?
O1 Ni2 O7 92.26(10) . . ?
O4 Ni2 O7 87.34(10) . . ?
N4 Ni2 O7 95.93(11) . . ?
O2 Ni2 O7 177.87(11) . . ?
O1 Ni2 N1 85.38(11) . . ?
O4 Ni2 N1 171.61(11) . . ?
N4 Ni2 N1 100.85(12) . . ?
O2 Ni2 N1 94.54(11) . . ?
O7 Ni2 N1 86.72(11) . . ?
O1 Ni2 Ni1 42.02(7) . . ?
O4 Ni2 Ni1 81.00(8) . . ?
N4 Ni2 Ni1 128.47(9) . . ?
O2 Ni2 Ni1 45.63(7) . . ?
O7 Ni2 Ni1 132.48(8) . . ?
N1 Ni2 Ni1 98.73(9) . . ?
C1 O1 Ni2 132.0(2) . . ?
C1 O1 Ni1 114.5(2) . . ?
Ni2 O1 Ni1 96.84(11) . . ?
C13 O2 Ni2 121.3(2) . . ?
C13 O2 Ni1 112.5(2) . . ?
Ni2 O2 Ni1 90.46(10) . . ?
C48 O3 Ni1 127.5(3) . . ?
C48 O4 Ni2 126.1(2) . . ?
C50 O5 Ni1 126.7(3) . . ?
C52 O7 Ni2 125.8(2) . . ?
C52 O7 H7SA 117.1 . . ?
Ni2 O7 H7SA 117.1 . . ?
N2 N1 C18 103.4(3) . . ?
N2 N1 Ni2 125.0(2) . . ?
C18 N1 Ni2 131.5(3) . . ?
N3 N2 N1 115.5(3) . . ?
N3 N2 C2 118.7(3) . . ?
N1 N2 C2 125.6(3) . . ?
N2 N3 C23 103.7(3) . . ?
N5 N4 C42 104.4(3) . . ?
N5 N4 Ni2 120.7(2) . . ?
C42 N4 Ni2 131.5(3) . . ?
N6 N5 N4 114.8(3) . . ?
N6 N5 C14 119.6(3) . . ?
N4 N5 C14 125.5(3) . . ?
N5 N6 C47 103.9(3) . . ?
C8 N7 C7 110.0(3) . . ?
C8 N7 Ni1 110.9(2) . . ?
C7 N7 Ni1 111.8(2) . . ?
C8 N7 H7C 108.0 . . ?
C7 N7 H7C 108.0 . . ?
Ni1 N7 H7C 108.0 . . ?
C10 N8 C11 114.6(3) . . ?
C10 N8 Ni1 114.5(3) . . ?
C11 N8 Ni1 110.3(2) . . ?
C10 N8 H8C 105.5 . . ?
C11 N8 H8C 105.5 . . ?
Ni1 N8 H8C 105.5 . . ?
O1 C1 C2 124.7(4) . . ?
O1 C1 C6 117.9(4) . . ?
C2 C1 C6 117.3(3) . . ?
C1 C2 C3 121.2(4) . . ?
C1 C2 N2 121.3(3) . . ?
C3 C2 N2 117.1(3) . . ?
C4 C3 C2 121.9(4) . . ?
C4 C3 H3B 119.1 . . ?
C2 C3 H3B 119.1 . . ?
C3 C4 C5 116.3(4) . . ?
C3 C4 C24 122.5(4) . . ?
C5 C4 C24 121.1(4) . . ?
C6 C5 C4 122.8(4) . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 C7 123.1(4) . . ?
C1 C6 C7 117.1(3) . . ?
C6 C7 N7 112.4(3) . . ?
C6 C7 H7A 109.1 . . ?
N7 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
N7 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N7 C8 C9 115.7(3) . . ?
N7 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
N7 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C32 C9 C8 111.6(3) . . ?
C32 C9 C33 108.4(4) . . ?
C8 C9 C33 106.0(3) . . ?
C32 C9 C10 112.4(4) . . ?
C8 C9 C10 114.0(3) . . ?
C33 C9 C10 103.9(3) . . ?
N8 C10 C9 115.0(3) . . ?
N8 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
N8 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N8 C11 C12 114.5(3) . . ?
N8 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N8 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C17 C12 C13 120.8(3) . . ?
C17 C12 C11 119.1(3) . . ?
C13 C12 C11 120.0(3) . . ?
O2 C13 C14 123.7(3) . . ?
O2 C13 C12 120.0(3) . . ?
C14 C13 C12 116.3(3) . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 N5 115.8(3) . . ?
C13 C14 N5 122.9(3) . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 116.4(3) . . ?
C15 C16 C34 122.8(4) . . ?
C17 C16 C34 120.8(4) . . ?
C12 C17 C16 123.0(4) . . ?
C12 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
N1 C18 C23 108.4(3) . . ?
N1 C18 C19 131.7(4) . . ?
C23 C18 C19 119.9(4) . . ?
C20 C19 C18 117.4(4) . . ?
C20 C19 H19A 121.3 . . ?
C18 C19 H19A 121.3 . . ?
C19 C20 C21 122.7(4) . . ?
C19 C20 H20A 118.6 . . ?
C21 C20 H20A 118.6 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 117.0(4) . . ?
C21 C22 H22A 121.5 . . ?
C23 C22 H22A 121.5 . . ?
N3 C23 C18 108.9(3) . . ?
N3 C23 C22 128.9(4) . . ?
C18 C23 C22 122.1(4) . . ?
C26 C24 C4 112.4(3) . . ?
C26 C24 C25 106.2(4) . . ?
C4 C24 C25 108.3(3) . . ?
C26 C24 C27 112.1(4) . . ?
C4 C24 C27 112.5(3) . . ?
C25 C24 C27 104.6(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C24 123.6(4) . . ?
C28 C27 H27A 106.4 . . ?
C24 C27 H27A 106.4 . . ?
C28 C27 H27B 106.4 . . ?
C24 C27 H27B 106.4 . . ?
H27A C27 H27B 106.5 . . ?
C29 C28 C31 107.8(4) . . ?
C29 C28 C30 107.2(4) . . ?
C31 C28 C30 108.7(4) . . ?
C29 C28 C27 113.0(4) . . ?
C31 C28 C27 105.7(4) . . ?
C30 C28 C27 114.2(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C32 H32A 109.5 . . ?
C9 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C9 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C33 H33A 109.5 . . ?
C9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C34 C35 111.7(3) . . ?
C16 C34 C36 108.9(3) . . ?
C35 C34 C36 106.0(3) . . ?
C16 C34 C37 113.1(3) . . ?
C35 C34 C37 110.7(4) . . ?
C36 C34 C37 105.9(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C34 124.5(4) . . ?
C38 C37 H37A 106.2 . . ?
C34 C37 H37A 106.2 . . ?
C38 C37 H37B 106.2 . . ?
C34 C37 H37B 106.2 . . ?
H37A C37 H37B 106.4 . . ?
C39 C38 C40 108.3(4) . . ?
C39 C38 C41 108.5(4) . . ?
C40 C38 C41 107.9(4) . . ?
C39 C38 C37 111.5(4) . . ?
C40 C38 C37 114.0(4) . . ?
C41 C38 C37 106.4(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 C47 108.0(3) . . ?
N4 C42 C43 130.7(4) . . ?
C47 C42 C43 121.2(4) . . ?
C44 C43 C42 116.4(4) . . ?
C44 C43 H43A 121.8 . . ?
C42 C43 H43A 121.8 . . ?
C43 C44 C45 122.5(4) . . ?
C43 C44 H44A 118.8 . . ?
C45 C44 H44A 118.8 . . ?
C46 C45 C44 122.1(4) . . ?
C46 C45 H45A 118.9 . . ?
C44 C45 H45A 118.9 . . ?
C45 C46 C47 116.9(4) . . ?
C45 C46 H46A 121.6 . . ?
C47 C46 H46A 121.6 . . ?
N6 C47 C42 108.9(3) . . ?
N6 C47 C46 130.3(4) . . ?
C42 C47 C46 120.9(4) . . ?
O4 C48 O3 126.5(4) . . ?
O4 C48 C49 116.9(3) . . ?
O3 C48 C49 116.7(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O6 C50 O5 123.9(4) . . ?
O6 C50 C51 119.7(4) . . ?
O5 C50 C51 116.4(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O7 C52 H52A 109.5 . . ?
O7 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O7 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C1S O1S H1SD 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S O2S H2SD 108.3 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C3S O3S H3SD 108.4 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
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 O1 2.009(2) . ?
Ni1 N8 2.029(3) . ?
Ni1 O3 2.069(3) . ?
Ni1 O5 2.083(3) . ?
Ni1 N7 2.096(3) . ?
Ni1 O2 2.130(3) . ?
Ni1 Ni2 2.9797(7) . ?
Ni2 O1 1.974(3) . ?
Ni2 O4 2.045(3) . ?
Ni2 N4 2.045(3) . ?
Ni2 O2 2.066(2) . ?
Ni2 O7 2.116(3) . ?
Ni2 N1 2.124(3) . ?
O1 C1 1.311(4) . ?
O2 C13 1.338(4) . ?
O3 C48 1.270(4) . ?
O4 C48 1.263(5) . ?
O5 C50 1.277(5) . ?
O6 C50 1.248(5) . ?
O7 C52 1.423(5) . ?
O7 H7SA 0.9504 . ?
N1 N2 1.355(4) . ?
N1 C18 1.355(5) . ?
N2 N3 1.332(4) . ?
N2 C2 1.430(5) . ?
N3 C23 1.355(5) . ?
N4 N5 1.349(4) . ?
N4 C42 1.355(5) . ?
N5 N6 1.338(4) . ?
N5 C14 1.428(5) . ?
N6 C47 1.361(5) . ?
N7 C8 1.487(5) . ?
N7 C7 1.510(5) . ?
N7 H7C 0.9300 . ?
N8 C10 1.440(5) . ?
N8 C11 1.487(5) . ?
N8 H8C 0.9298 . ?
C1 C2 1.396(5) . ?
C1 C6 1.415(5) . ?
C2 C3 1.401(5) . ?
C3 C4 1.380(5) . ?
C3 H3B 0.9500 . ?
C4 C5 1.416(6) . ?
C4 C24 1.528(5) . ?
C5 C6 1.381(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.504(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.533(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C32 1.513(6) . ?
C9 C33 1.545(6) . ?
C9 C10 1.557(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.510(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.376(5) . ?
C12 C13 1.423(5) . ?
C13 C14 1.412(5) . ?
C14 C15 1.404(5) . ?
C15 C16 1.384(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.408(5) . ?
C16 C34 1.535(5) . ?
C17 H17A 0.9500 . ?
C18 C23 1.406(5) . ?
C18 C19 1.413(5) . ?
C19 C20 1.359(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.422(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.367(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.409(6) . ?
C22 H22A 0.9500 . ?
C24 C26 1.524(6) . ?
C24 C25 1.549(6) . ?
C24 C27 1.549(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.546(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.527(6) . ?
C28 C31 1.529(6) . ?
C28 C30 1.539(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.544(5) . ?
C34 C36 1.548(5) . ?
C34 C37 1.551(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.546(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.521(6) . ?
C38 C40 1.540(6) . ?
C38 C41 1.540(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.404(5) . ?
C42 C43 1.416(5) . ?
C43 C44 1.350(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.414(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.356(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.408(6) . ?
C46 H46A 0.9500 . ?
C48 C49 1.514(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.507(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O1S C1S 1.391(5) . ?
O1S H1SD 0.8500 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2S C2S 1.398(5) . ?
O2S H2SD 0.8499 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O3S C3S 1.410(5) . ?
O3S H3SD 0.8500 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
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
N8 Ni1 Ni2 O1 177.97(19) . . . . ?
O3 Ni1 Ni2 O1 -100.31(13) . . . . ?
O5 Ni1 Ni2 O1 80.47(13) . . . . ?
N7 Ni1 Ni2 O1 -19.17(16) . . . . ?
O2 Ni1 Ni2 O1 160.81(15) . . . . ?
O1 Ni1 Ni2 O4 98.51(13) . . . . ?
N8 Ni1 Ni2 O4 -83.52(17) . . . . ?
O3 Ni1 Ni2 O4 -1.80(10) . . . . ?
O5 Ni1 Ni2 O4 178.98(10) . . . . ?
N7 Ni1 Ni2 O4 79.34(13) . . . . ?
O2 Ni1 Ni2 O4 -100.68(12) . . . . ?
O1 Ni1 Ni2 N4 175.58(16) . . . . ?
N8 Ni1 Ni2 N4 -6.4(2) . . . . ?
O3 Ni1 Ni2 N4 75.27(14) . . . . ?
O5 Ni1 Ni2 N4 -103.95(14) . . . . ?
N7 Ni1 Ni2 N4 156.41(16) . . . . ?
O2 Ni1 Ni2 N4 -23.61(15) . . . . ?
O1 Ni1 Ni2 O2 -160.81(15) . . . . ?
N8 Ni1 Ni2 O2 17.16(18) . . . . ?
O3 Ni1 Ni2 O2 98.88(12) . . . . ?
O5 Ni1 Ni2 O2 -80.35(12) . . . . ?
N7 Ni1 Ni2 O2 -179.98(15) . . . . ?
O1 Ni1 Ni2 O7 20.56(15) . . . . ?
N8 Ni1 Ni2 O7 -161.47(19) . . . . ?
O3 Ni1 Ni2 O7 -79.75(13) . . . . ?
O5 Ni1 Ni2 O7 101.03(13) . . . . ?
N7 Ni1 Ni2 O7 1.39(16) . . . . ?
O2 Ni1 Ni2 O7 -178.63(14) . . . . ?
O1 Ni1 Ni2 N1 -73.01(14) . . . . ?
N8 Ni1 Ni2 N1 104.97(18) . . . . ?
O3 Ni1 Ni2 N1 -173.31(11) . . . . ?
O5 Ni1 Ni2 N1 7.46(11) . . . . ?
N7 Ni1 Ni2 N1 -92.17(14) . . . . ?
O2 Ni1 Ni2 N1 87.81(13) . . . . ?
O4 Ni2 O1 C1 150.2(3) . . . . ?
N4 Ni2 O1 C1 -152.3(6) . . . . ?
O2 Ni2 O1 C1 -118.5(3) . . . . ?
O7 Ni2 O1 C1 62.9(3) . . . . ?
N1 Ni2 O1 C1 -23.6(3) . . . . ?
Ni1 Ni2 O1 C1 -132.1(4) . . . . ?
O4 Ni2 O1 Ni1 -77.68(11) . . . . ?
N4 Ni2 O1 Ni1 -20.3(7) . . . . ?
O2 Ni2 O1 Ni1 13.62(11) . . . . ?
O7 Ni2 O1 Ni1 -164.98(11) . . . . ?
N1 Ni2 O1 Ni1 108.50(12) . . . . ?
N8 Ni1 O1 C1 70(5) . . . . ?
O3 Ni1 O1 C1 -142.4(3) . . . . ?
O5 Ni1 O1 C1 42.5(3) . . . . ?
N7 Ni1 O1 C1 -52.1(3) . . . . ?
O2 Ni1 O1 C1 129.4(3) . . . . ?
Ni2 Ni1 O1 C1 142.7(3) . . . . ?
N8 Ni1 O1 Ni2 -72(5) . . . . ?
O3 Ni1 O1 Ni2 74.97(11) . . . . ?
O5 Ni1 O1 Ni2 -100.12(11) . . . . ?
N7 Ni1 O1 Ni2 165.27(12) . . . . ?
O2 Ni1 O1 Ni2 -13.26(10) . . . . ?
O1 Ni2 O2 C13 -129.6(3) . . . . ?
O4 Ni2 O2 C13 -40.8(3) . . . . ?
N4 Ni2 O2 C13 44.8(3) . . . . ?
O7 Ni2 O2 C13 -89(3) . . . . ?
N1 Ni2 O2 C13 145.3(3) . . . . ?
Ni1 Ni2 O2 C13 -116.9(3) . . . . ?
O1 Ni2 O2 Ni1 -12.74(10) . . . . ?
O4 Ni2 O2 Ni1 76.12(10) . . . . ?
N4 Ni2 O2 Ni1 161.67(12) . . . . ?
O7 Ni2 O2 Ni1 28(3) . . . . ?
N1 Ni2 O2 Ni1 -97.78(11) . . . . ?
O1 Ni1 O2 C13 137.0(2) . . . . ?
N8 Ni1 O2 C13 -44.2(3) . . . . ?
O3 Ni1 O2 C13 48.5(2) . . . . ?
O5 Ni1 O2 C13 -135.5(2) . . . . ?
N7 Ni1 O2 C13 124.5(9) . . . . ?
Ni2 Ni1 O2 C13 124.4(3) . . . . ?
O1 Ni1 O2 Ni2 12.57(10) . . . . ?
N8 Ni1 O2 Ni2 -168.65(12) . . . . ?
O3 Ni1 O2 Ni2 -75.93(10) . . . . ?
O5 Ni1 O2 Ni2 100.06(10) . . . . ?
N7 Ni1 O2 Ni2 0.1(10) . . . . ?
O1 Ni1 O3 C48 -36.5(3) . . . . ?
N8 Ni1 O3 C48 142.7(3) . . . . ?
O5 Ni1 O3 C48 10.5(11) . . . . ?
N7 Ni1 O3 C48 -126.3(3) . . . . ?
O2 Ni1 O3 C48 47.1(3) . . . . ?
Ni2 Ni1 O3 C48 3.8(3) . . . . ?
O1 Ni2 O4 C48 42.2(3) . . . . ?
N4 Ni2 O4 C48 -129.3(3) . . . . ?
O2 Ni2 O4 C48 -43.9(3) . . . . ?
O7 Ni2 O4 C48 134.6(3) . . . . ?
N1 Ni2 O4 C48 89.6(8) . . . . ?
Ni1 Ni2 O4 C48 0.8(3) . . . . ?
O1 Ni1 O5 C50 -115.2(3) . . . . ?
N8 Ni1 O5 C50 65.5(3) . . . . ?
O3 Ni1 O5 C50 -162.2(8) . . . . ?
N7 Ni1 O5 C50 -25.6(3) . . . . ?
O2 Ni1 O5 C50 161.1(3) . . . . ?
Ni2 Ni1 O5 C50 -155.7(3) . . . . ?
O1 Ni2 O7 C52 115.2(3) . . . . ?
O4 Ni2 O7 C52 26.4(3) . . . . ?
N4 Ni2 O7 C52 -59.0(3) . . . . ?
O2 Ni2 O7 C52 74(3) . . . . ?
N1 Ni2 O7 C52 -159.6(3) . . . . ?
Ni1 Ni2 O7 C52 101.6(3) . . . . ?
O1 Ni2 N1 N2 15.8(3) . . . . ?
O4 Ni2 N1 N2 -31.7(10) . . . . ?
N4 Ni2 N1 N2 -172.2(3) . . . . ?
O2 Ni2 N1 N2 101.5(3) . . . . ?
O7 Ni2 N1 N2 -76.7(3) . . . . ?
Ni1 Ni2 N1 N2 55.8(3) . . . . ?
O1 Ni2 N1 C18 -159.6(4) . . . . ?
O4 Ni2 N1 C18 152.9(7) . . . . ?
N4 Ni2 N1 C18 12.5(4) . . . . ?
O2 Ni2 N1 C18 -73.8(3) . . . . ?
O7 Ni2 N1 C18 107.9(3) . . . . ?
Ni1 Ni2 N1 C18 -119.6(3) . . . . ?
C18 N1 N2 N3 1.1(4) . . . . ?
Ni2 N1 N2 N3 -175.3(2) . . . . ?
C18 N1 N2 C2 176.8(3) . . . . ?
Ni2 N1 N2 C2 0.3(5) . . . . ?
N1 N2 N3 C23 -0.8(4) . . . . ?
C2 N2 N3 C23 -176.8(3) . . . . ?
O1 Ni2 N4 N5 -7.2(8) . . . . ?
O4 Ni2 N4 N5 50.5(3) . . . . ?
O2 Ni2 N4 N5 -41.1(3) . . . . ?
O7 Ni2 N4 N5 137.3(3) . . . . ?
N1 Ni2 N4 N5 -134.9(3) . . . . ?
Ni1 Ni2 N4 N5 -24.4(3) . . . . ?
O1 Ni2 N4 C42 -162.9(6) . . . . ?
O4 Ni2 N4 C42 -105.3(3) . . . . ?
O2 Ni2 N4 C42 163.2(3) . . . . ?
O7 Ni2 N4 C42 -18.4(4) . . . . ?
N1 Ni2 N4 C42 69.4(4) . . . . ?
Ni1 Ni2 N4 C42 179.8(3) . . . . ?
C42 N4 N5 N6 0.8(4) . . . . ?
Ni2 N4 N5 N6 -160.6(2) . . . . ?
C42 N4 N5 C14 -175.8(3) . . . . ?
Ni2 N4 N5 C14 22.7(5) . . . . ?
N4 N5 N6 C47 -0.5(4) . . . . ?
C14 N5 N6 C47 176.3(3) . . . . ?
O1 Ni1 N7 C8 -129.6(2) . . . . ?
N8 Ni1 N7 C8 51.6(3) . . . . ?
O3 Ni1 N7 C8 -41.3(2) . . . . ?
O5 Ni1 N7 C8 143.3(2) . . . . ?
O2 Ni1 N7 C8 -117.2(9) . . . . ?
Ni2 Ni1 N7 C8 -117.1(2) . . . . ?
O1 Ni1 N7 C7 -6.4(2) . . . . ?
N8 Ni1 N7 C7 174.8(3) . . . . ?
O3 Ni1 N7 C7 81.8(2) . . . . ?
O5 Ni1 N7 C7 -93.5(2) . . . . ?
O2 Ni1 N7 C7 5.9(11) . . . . ?
Ni2 Ni1 N7 C7 6.0(3) . . . . ?
O1 Ni1 N8 C10 -176(100) . . . . ?
O3 Ni1 N8 C10 37.2(3) . . . . ?
O5 Ni1 N8 C10 -147.8(3) . . . . ?
N7 Ni1 N8 C10 -53.2(3) . . . . ?
O2 Ni1 N8 C10 125.5(3) . . . . ?
Ni2 Ni1 N8 C10 113.6(3) . . . . ?
O1 Ni1 N8 C11 53(5) . . . . ?
O3 Ni1 N8 C11 -93.8(3) . . . . ?
O5 Ni1 N8 C11 81.3(3) . . . . ?
N7 Ni1 N8 C11 175.9(3) . . . . ?
O2 Ni1 N8 C11 -5.5(3) . . . . ?
Ni2 Ni1 N8 C11 -17.3(3) . . . . ?
Ni2 O1 C1 C2 13.7(6) . . . . ?
Ni1 O1 C1 C2 -112.2(4) . . . . ?
Ni2 O1 C1 C6 -168.9(2) . . . . ?
Ni1 O1 C1 C6 65.2(4) . . . . ?
O1 C1 C2 C3 -174.5(4) . . . . ?
C6 C1 C2 C3 8.1(6) . . . . ?
O1 C1 C2 N2 13.1(6) . . . . ?
C6 C1 C2 N2 -164.3(3) . . . . ?
N3 N2 C2 C1 156.3(4) . . . . ?
N1 N2 C2 C1 -19.2(6) . . . . ?
N3 N2 C2 C3 -16.4(5) . . . . ?
N1 N2 C2 C3 168.1(3) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
N2 C2 C3 C4 170.6(4) . . . . ?
C2 C3 C4 C5 -3.8(6) . . . . ?
C2 C3 C4 C24 177.1(4) . . . . ?
C3 C4 C5 C6 3.6(6) . . . . ?
C24 C4 C5 C6 -177.3(4) . . . . ?
C4 C5 C6 C1 2.4(6) . . . . ?
C4 C5 C6 C7 -177.0(4) . . . . ?
O1 C1 C6 C5 174.3(3) . . . . ?
C2 C1 C6 C5 -8.2(6) . . . . ?
O1 C1 C6 C7 -6.3(5) . . . . ?
C2 C1 C6 C7 171.3(3) . . . . ?
C5 C6 C7 N7 119.2(4) . . . . ?
C1 C6 C7 N7 -60.2(5) . . . . ?
C8 N7 C7 C6 179.3(3) . . . . ?
Ni1 N7 C7 C6 55.7(4) . . . . ?
C7 N7 C8 C9 173.2(3) . . . . ?
Ni1 N7 C8 C9 -62.6(4) . . . . ?
N7 C8 C9 C32 -67.0(5) . . . . ?
N7 C8 C9 C33 175.3(3) . . . . ?
N7 C8 C9 C10 61.7(5) . . . . ?
C11 N8 C10 C9 -168.5(3) . . . . ?
Ni1 N8 C10 C9 62.7(4) . . . . ?
C32 C9 C10 N8 68.0(5) . . . . ?
C8 C9 C10 N8 -60.2(5) . . . . ?
C33 C9 C10 N8 -175.0(4) . . . . ?
C10 N8 C11 C12 -77.3(4) . . . . ?
Ni1 N8 C11 C12 53.6(4) . . . . ?
N8 C11 C12 C17 115.1(4) . . . . ?
N8 C11 C12 C13 -67.1(5) . . . . ?
Ni2 O2 C13 C14 -28.8(5) . . . . ?
Ni1 O2 C13 C14 -133.9(3) . . . . ?
Ni2 O2 C13 C12 153.0(3) . . . . ?
Ni1 O2 C13 C12 47.9(4) . . . . ?
C17 C12 C13 O2 -177.3(3) . . . . ?
C11 C12 C13 O2 4.8(5) . . . . ?
C17 C12 C13 C14 4.4(5) . . . . ?
C11 C12 C13 C14 -173.5(3) . . . . ?
O2 C13 C14 C15 176.4(3) . . . . ?
C12 C13 C14 C15 -5.4(6) . . . . ?
O2 C13 C14 N5 -7.6(6) . . . . ?
C12 C13 C14 N5 170.7(3) . . . . ?
N6 N5 C14 C15 10.8(5) . . . . ?
N4 N5 C14 C15 -172.7(3) . . . . ?
N6 N5 C14 C13 -165.5(3) . . . . ?
N4 N5 C14 C13 11.0(6) . . . . ?
C13 C14 C15 C16 2.3(6) . . . . ?
N5 C14 C15 C16 -174.0(4) . . . . ?
C14 C15 C16 C17 1.9(6) . . . . ?
C14 C15 C16 C34 -179.5(4) . . . . ?
C13 C12 C17 C16 -0.2(6) . . . . ?
C11 C12 C17 C16 177.6(4) . . . . ?
C15 C16 C17 C12 -3.0(6) . . . . ?
C34 C16 C17 C12 178.5(4) . . . . ?
N2 N1 C18 C23 -1.0(4) . . . . ?
Ni2 N1 C18 C23 175.1(3) . . . . ?
N2 N1 C18 C19 -178.5(4) . . . . ?
Ni2 N1 C18 C19 -2.4(6) . . . . ?
N1 C18 C19 C20 177.7(4) . . . . ?
C23 C18 C19 C20 0.4(6) . . . . ?
C18 C19 C20 C21 -0.9(6) . . . . ?
C19 C20 C21 C22 1.4(7) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
N2 N3 C23 C18 0.1(4) . . . . ?
N2 N3 C23 C22 178.8(4) . . . . ?
N1 C18 C23 N3 0.5(5) . . . . ?
C19 C18 C23 N3 178.4(3) . . . . ?
N1 C18 C23 C22 -178.2(4) . . . . ?
C19 C18 C23 C22 -0.3(6) . . . . ?
C21 C22 C23 N3 -177.7(4) . . . . ?
C21 C22 C23 C18 0.8(6) . . . . ?
C3 C4 C24 C26 13.8(6) . . . . ?
C5 C4 C24 C26 -165.2(4) . . . . ?
C3 C4 C24 C25 130.8(4) . . . . ?
C5 C4 C24 C25 -48.2(5) . . . . ?
C3 C4 C24 C27 -114.0(4) . . . . ?
C5 C4 C24 C27 66.9(5) . . . . ?
C26 C24 C27 C28 -71.6(5) . . . . ?
C4 C24 C27 C28 56.4(6) . . . . ?
C25 C24 C27 C28 173.8(4) . . . . ?
C24 C27 C28 C29 -70.3(6) . . . . ?
C24 C27 C28 C31 172.0(4) . . . . ?
C24 C27 C28 C30 52.5(6) . . . . ?
C15 C16 C34 C35 -7.6(6) . . . . ?
C17 C16 C34 C35 170.9(4) . . . . ?
C15 C16 C34 C36 -124.4(4) . . . . ?
C17 C16 C34 C36 54.1(5) . . . . ?
C15 C16 C34 C37 118.1(4) . . . . ?
C17 C16 C34 C37 -63.4(5) . . . . ?
C16 C34 C37 C38 -47.7(5) . . . . ?
C35 C34 C37 C38 78.6(5) . . . . ?
C36 C34 C37 C38 -166.9(4) . . . . ?
C34 C37 C38 C39 80.9(5) . . . . ?
C34 C37 C38 C40 -42.1(6) . . . . ?
C34 C37 C38 C41 -161.0(4) . . . . ?
N5 N4 C42 C47 -0.8(4) . . . . ?
Ni2 N4 C42 C47 157.8(3) . . . . ?
N5 N4 C42 C43 176.5(4) . . . . ?
Ni2 N4 C42 C43 -24.9(6) . . . . ?
N4 C42 C43 C44 -177.2(4) . . . . ?
C47 C42 C43 C44 -0.2(6) . . . . ?
C42 C43 C44 C45 -1.2(6) . . . . ?
C43 C44 C45 C46 1.5(7) . . . . ?
C44 C45 C46 C47 -0.3(6) . . . . ?
N5 N6 C47 C42 0.0(4) . . . . ?
N5 N6 C47 C46 -178.3(4) . . . . ?
N4 C42 C47 N6 0.5(4) . . . . ?
C43 C42 C47 N6 -177.1(3) . . . . ?
N4 C42 C47 C46 179.0(4) . . . . ?
C43 C42 C47 C46 1.4(6) . . . . ?
C45 C46 C47 N6 177.0(4) . . . . ?
C45 C46 C47 C42 -1.1(6) . . . . ?
Ni2 O4 C48 O3 1.9(5) . . . . ?
Ni2 O4 C48 C49 -178.3(2) . . . . ?
Ni1 O3 C48 O4 -4.8(6) . . . . ?
Ni1 O3 C48 C49 175.4(2) . . . . ?
Ni1 O5 C50 O6 -27.0(5) . . . . ?
Ni1 O5 C50 C51 152.5(3) . . . . ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 PubChem 168306336
