#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557912.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_1557912
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            'C51 H72 N8 Ni2 O8'
_chemical_formula_weight         1042.59
_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                 101.680(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.590(2)
_cell_length_b                   11.4039(9)
_cell_length_c                   17.0846(14)
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.97
_cell_volume                     5264.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-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 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0956
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            128026
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.8276
_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            orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0888P)²+20.5646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                8454
_reflns_number_total             10812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0py00174k2.cif
_cod_data_source_block           c83c
_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_cell_volume        5264.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557912
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 0.267390(18) -0.22642(4) 0.23729(3) 0.02044(14) Uani 1 1 d . . .
Ni2 Ni 0.262425(18) 0.01433(4) 0.17117(3) 0.01945(14) Uani 1 1 d . A .
O1 O 0.23665(10) -0.0713(2) 0.25419(16) 0.0211(6) Uani 1 1 d . . .
O2 O 0.28191(10) -0.1453(2) 0.13226(17) 0.0212(6) Uani 1 1 d . . .
O3 O 0.33307(10) -0.1582(3) 0.29866(17) 0.0249(6) Uani 1 1 d . . .
O4 O 0.32857(10) 0.0261(3) 0.24943(18) 0.0255(6) Uani 1 1 d . . .
O5 O 0.19900(11) -0.2777(3) 0.17288(18) 0.0281(7) Uani 1 1 d . . .
O6 O 0.19624(12) -0.4686(3) 0.2015(2) 0.0351(8) Uani 1 1 d . . .
O7 O 0.24480(12) 0.1779(3) 0.2131(2) 0.0297(7) Uani 1 1 d . . .
H1 H 0.218(3) 0.217(7) 0.196(5) 0.08(3) Uiso 1 1 d . . .
N1 N 0.18932(12) 0.0030(3) 0.1040(2) 0.0207(7) Uani 1 1 d . . .
N2 N 0.14880(12) -0.0160(3) 0.1349(2) 0.0217(7) Uani 1 1 d . A .
N3 N 0.10642(13) -0.0236(3) 0.0820(2) 0.0253(7) Uani 1 1 d . . .
N4 N 0.29729(12) 0.0849(3) 0.0877(2) 0.0219(7) Uani 1 1 d . . .
N5 N 0.33968(12) 0.0390(3) 0.0741(2) 0.0207(7) Uani 1 1 d . A .
N6 N 0.36452(14) 0.1064(3) 0.0328(2) 0.0322(9) Uani 1 1 d . . .
N7 N 0.25161(12) -0.2841(3) 0.3466(2) 0.0240(7) Uani 1 1 d . . .
H7C H 0.2279 -0.3392 0.3349 0.029 Uiso 1 1 d R . .
N8 N 0.29823(13) -0.3822(3) 0.2169(2) 0.0271(8) Uani 1 1 d . . .
H8C H 0.2736 -0.4352 0.2116 0.033 Uiso 1 1 d R . .
C1 C 0.19172(14) -0.0785(3) 0.2688(2) 0.0205(8) Uani 1 1 d . A .
C2 C 0.14868(15) -0.0417(3) 0.2172(2) 0.0215(8) Uani 1 1 d . . .
C3 C 0.10284(15) -0.0430(4) 0.2401(3) 0.0248(9) Uani 1 1 d . A .
H3B H 0.0745 -0.0136 0.2045 0.030 Uiso 1 1 calc R . .
C4 C 0.09815(15) -0.0865(4) 0.3139(3) 0.0256(9) Uani 1 1 d . . .
C5 C 0.14031(16) -0.1354(4) 0.3620(3) 0.0273(9) Uani 1 1 d . A .
H5A H 0.1374 -0.1716 0.4110 0.033 Uiso 1 1 calc R . .
C6 C 0.18609(15) -0.1329(4) 0.3407(2) 0.0238(8) Uani 1 1 d . . .
C7 C 0.23151(15) -0.1888(4) 0.3909(2) 0.0238(8) Uani 1 1 d . A .
H7A H 0.2573 -0.1281 0.4071 0.029 Uiso 1 1 calc R . .
H7B H 0.2230 -0.2216 0.4401 0.029 Uiso 1 1 calc R . .
C8 C 0.29548(16) -0.3410(4) 0.3978(3) 0.0303(10) Uani 1 1 d . . .
H8A H 0.2867 -0.3658 0.4487 0.036 Uiso 1 1 calc R . .
H8B H 0.3226 -0.2829 0.4106 0.036 Uiso 1 1 calc R . .
C9 C 0.31372(18) -0.4466(4) 0.3584(3) 0.0365(11) Uani 1 1 d . . .
H9A H 0.2856 -0.5014 0.3427 0.044 Uiso 1 1 calc R . .
H9B H 0.3389 -0.4871 0.3989 0.044 Uiso 1 1 calc R . .
C10 C 0.33620(17) -0.4236(4) 0.2847(3) 0.0345(10) Uani 1 1 d . . .
H10A H 0.3627 -0.3639 0.2979 0.041 Uiso 1 1 calc R . .
H10B H 0.3513 -0.4967 0.2695 0.041 Uiso 1 1 calc R . .
C11 C 0.31370(17) -0.3800(4) 0.1390(3) 0.0292(9) Uani 1 1 d . . .
H11A H 0.2836 -0.3769 0.0962 0.035 Uiso 1 1 calc R . .
H11B H 0.3310 -0.4544 0.1328 0.035 Uiso 1 1 calc R . .
C12 C 0.34703(16) -0.2797(4) 0.1271(2) 0.0249(9) Uani 1 1 d . . .
C13 C 0.32680(14) -0.1639(4) 0.1198(2) 0.0210(8) Uani 1 1 d . A .
C14 C 0.35747(14) -0.0776(3) 0.0961(2) 0.0205(8) Uani 1 1 d . . .
C15 C 0.40584(15) -0.1011(4) 0.0876(2) 0.0248(9) Uani 1 1 d . A .
H15A H 0.4254 -0.0392 0.0733 0.030 Uiso 1 1 calc R . .
C16 C 0.42593(16) -0.2120(4) 0.0995(3) 0.0284(9) Uani 1 1 d . . .
C17 C 0.39475(16) -0.3006(4) 0.1176(3) 0.0285(9) Uani 1 1 d . A .
H17A H 0.4070 -0.3786 0.1236 0.034 Uiso 1 1 calc R . .
C18 C 0.17140(15) 0.0054(3) 0.0242(2) 0.0224(8) Uani 1 1 d . A .
C19 C 0.19590(17) 0.0181(4) -0.0401(3) 0.0285(9) Uani 1 1 d . . .
H19A H 0.2307 0.0286 -0.0317 0.034 Uiso 1 1 calc R A .
C20 C 0.16690(18) 0.0145(4) -0.1152(3) 0.0324(10) Uani 1 1 d . A .
H20A H 0.1821 0.0233 -0.1600 0.039 Uiso 1 1 calc R . .
C21 C 0.11478(19) -0.0019(4) -0.1284(3) 0.0343(11) Uani 1 1 d . . .
H21A H 0.0963 -0.0048 -0.1817 0.041 Uiso 1 1 calc R A .
C22 C 0.09056(18) -0.0136(4) -0.0668(3) 0.0329(10) Uani 1 1 d . A .
H22A H 0.0557 -0.0239 -0.0757 0.039 Uiso 1 1 calc R . .
C23 C 0.12006(16) -0.0096(4) 0.0113(3) 0.0253(9) Uani 1 1 d . A .
C24 C 0.04905(16) -0.0837(4) 0.3421(3) 0.0292(9) Uani 1 1 d . A .
C25 C 0.03700(19) -0.2089(4) 0.3665(3) 0.0385(11) Uani 1 1 d . . .
H25A H 0.0354 -0.2619 0.3209 0.058 Uiso 1 1 calc R A .
H25B H 0.0050 -0.2088 0.3832 0.058 Uiso 1 1 calc R . .
H25C H 0.0629 -0.2356 0.4109 0.058 Uiso 1 1 calc R . .
C26 C 0.00581(17) -0.0455(5) 0.2754(3) 0.0387(11) Uani 1 1 d . . .
H26A H 0.0015 -0.1025 0.2317 0.058 Uiso 1 1 calc R A .
H26B H 0.0129 0.0319 0.2555 0.058 Uiso 1 1 calc R . .
H26C H -0.0246 -0.0414 0.2967 0.058 Uiso 1 1 calc R . .
C27 C 0.05223(17) -0.0052(4) 0.4172(3) 0.0302(10) Uani 1 1 d . . .
H27A H 0.0189 -0.0063 0.4305 0.036 Uiso 1 1 calc R A .
H27B H 0.0746 -0.0460 0.4615 0.036 Uiso 1 1 calc R . .
C28 C 0.06883(18) 0.1246(4) 0.4215(3) 0.0351(11) Uani 1 1 d . A .
C29 C 0.0574(3) 0.1766(6) 0.4960(4) 0.072(2) Uani 1 1 d . . .
H29A H 0.0215 0.1750 0.4930 0.108 Uiso 1 1 calc R A .
H29B H 0.0691 0.2578 0.5015 0.108 Uiso 1 1 calc R . .
H29C H 0.0740 0.1309 0.5424 0.108 Uiso 1 1 calc R . .
C30 C 0.0461(3) 0.1988(5) 0.3482(4) 0.0588(16) Uani 1 1 d . . .
H30A H 0.0099 0.1963 0.3403 0.088 Uiso 1 1 calc R A .
H30B H 0.0564 0.1674 0.3008 0.088 Uiso 1 1 calc R . .
H30C H 0.0574 0.2801 0.3569 0.088 Uiso 1 1 calc R . .
C31 C 0.1261(2) 0.1329(6) 0.4299(4) 0.0569(16) Uani 1 1 d . . .
H31A H 0.1368 0.2141 0.4417 0.085 Uiso 1 1 calc R A .
H31B H 0.1351 0.1081 0.3798 0.085 Uiso 1 1 calc R . .
H31C H 0.1424 0.0818 0.4734 0.085 Uiso 1 1 calc R . .
C32 C 0.47921(17) -0.2388(4) 0.0907(3) 0.0346(10) Uani 1 1 d . A .
C33 C 0.4782(2) -0.3307(7) 0.0281(5) 0.073(2) Uani 1 1 d . . .
H33A H 0.4531 -0.3103 -0.0193 0.109 Uiso 1 1 calc R A .
H33B H 0.4700 -0.4067 0.0489 0.109 Uiso 1 1 calc R . .
H33C H 0.5107 -0.3353 0.0136 0.109 Uiso 1 1 calc R . .
C34 C 0.5053(2) -0.1288(7) 0.0663(5) 0.074(2) Uani 1 1 d . . .
H34A H 0.4901 -0.1069 0.0113 0.111 Uiso 1 1 calc R A .
H34B H 0.5405 -0.1458 0.0697 0.111 Uiso 1 1 calc R . .
H34C H 0.5019 -0.0639 0.1024 0.111 Uiso 1 1 calc R . .
C35 C 0.5110(2) -0.2920(6) 0.1691(4) 0.0577(16) Uani 1 1 d . . .
H35A H 0.4946 -0.3663 0.1787 0.069 Uiso 1 1 calc R A .
H35B H 0.5431 -0.3140 0.1560 0.069 Uiso 1 1 calc R . .
C36 C 0.5232(2) -0.2293(5) 0.2494(3) 0.0456(13) Uani 1 1 d . A .
C37 C 0.5610(8) -0.1354(16) 0.2560(9) 0.251(12) Uani 1 1 d . . .
H37A H 0.5781 -0.1275 0.3119 0.376 Uiso 1 1 calc R A .
H37B H 0.5449 -0.0611 0.2374 0.376 Uiso 1 1 calc R . .
H37C H 0.5851 -0.1557 0.2231 0.376 Uiso 1 1 calc R . .
C38 C 0.5504(5) -0.3190(11) 0.3078(7) 0.153(6) Uani 1 1 d . . .
H38A H 0.5723 -0.2785 0.3518 0.229 Uiso 1 1 calc R A .
H38B H 0.5701 -0.3701 0.2802 0.229 Uiso 1 1 calc R . .
H38C H 0.5264 -0.3663 0.3291 0.229 Uiso 1 1 calc R . .
C39 C 0.4806(3) -0.1887(15) 0.2781(5) 0.165(7) Uani 1 1 d . . .
H39A H 0.4914 -0.1487 0.3294 0.248 Uiso 1 1 calc R A .
H39B H 0.4597 -0.2558 0.2852 0.248 Uiso 1 1 calc R . .
H39C H 0.4617 -0.1341 0.2393 0.248 Uiso 1 1 calc R . .
C40 C 0.29456(15) 0.1917(4) 0.0520(3) 0.0242(8) Uani 1 1 d . A .
C41 C 0.25747(17) 0.2786(4) 0.0429(3) 0.0325(10) Uani 1 1 d . . .
H41A H 0.2288 0.2698 0.0650 0.039 Uiso 1 1 calc R A .
C42 C 0.2650(2) 0.3751(5) 0.0008(4) 0.0503(15) Uani 1 1 d . A .
H42A H 0.2402 0.4342 -0.0084 0.060 Uiso 1 1 calc R . .
C43 C 0.3087(3) 0.3910(6) -0.0298(5) 0.073(2) Uani 1 1 d . . .
H43A H 0.3129 0.4619 -0.0568 0.088 Uiso 1 1 calc R A .
C44 C 0.3445(3) 0.3075(6) -0.0215(5) 0.072(2) Uani 1 1 d . A .
H44A H 0.3736 0.3184 -0.0424 0.087 Uiso 1 1 calc R . .
C45 C 0.33664(18) 0.2039(4) 0.0195(3) 0.0344(11) Uani 1 1 d . A .
C46 C 0.34778(15) -0.0532(4) 0.2972(2) 0.0235(8) Uani 1 1 d . . .
C47 C 0.39337(18) -0.0221(4) 0.3586(3) 0.0381(11) Uani 1 1 d . . .
H47A H 0.3964 0.0633 0.3631 0.057 Uiso 1 1 calc R . .
H47B H 0.4227 -0.0543 0.3422 0.057 Uiso 1 1 calc R . .
H47C H 0.3907 -0.0553 0.4105 0.057 Uiso 1 1 calc R . .
C48 C 0.17653(16) -0.3736(4) 0.1729(2) 0.0263(9) Uani 1 1 d . . .
C49 C 0.1218(2) -0.3717(5) 0.1379(4) 0.0556(16) Uani 1 1 d . . .
H49A H 0.1154 -0.3195 0.0914 0.083 Uiso 1 1 calc R . .
H49B H 0.1039 -0.3432 0.1782 0.083 Uiso 1 1 calc R . .
H49C H 0.1106 -0.4511 0.1214 0.083 Uiso 1 1 calc R . .
C50 C 0.2801(4) 0.2634(9) 0.2510(7) 0.038(2) Uani 0.50 1 d P A 1
H50A H 0.2646 0.3146 0.2850 0.058 Uiso 0.50 1 calc PR A 1
H50B H 0.2913 0.3105 0.2101 0.058 Uiso 0.50 1 calc PR A 1
H50C H 0.3086 0.2233 0.2839 0.058 Uiso 0.50 1 calc PR A 1
C50' C 0.2616(7) 0.2193(16) 0.2915(9) 0.094(7) Uani 0.50 1 d P A 2
H50D H 0.2887 0.2750 0.2922 0.141 Uiso 0.50 1 calc PR A 2
H50E H 0.2733 0.1532 0.3269 0.141 Uiso 0.50 1 calc PR A 2
H50F H 0.2343 0.2586 0.3099 0.141 Uiso 0.50 1 calc PR A 2
O1S O 0.16677(13) -0.6866(3) 0.1644(2) 0.0367(8) Uani 1 1 d . . .
H2 H 0.175(2) -0.622(6) 0.170(4) 0.06(2) Uiso 1 1 d . . .
C1S C 0.12826(19) -0.7172(4) 0.2043(3) 0.0397(12) Uani 1 1 d . . .
H1SA H 0.1091 -0.7823 0.1760 0.060 Uiso 1 1 calc R . .
H1SB H 0.1065 -0.6495 0.2052 0.060 Uiso 1 1 calc R . .
H1SC H 0.1426 -0.7411 0.2592 0.060 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 178.39(13) . . ?
O1 Ni1 O3 86.99(11) . . ?
N8 Ni1 O3 93.55(13) . . ?
O1 Ni1 O5 87.66(12) . . ?
N8 Ni1 O5 91.73(14) . . ?
O3 Ni1 O5 174.17(12) . . ?
O1 Ni1 N7 88.78(12) . . ?
N8 Ni1 N7 92.74(14) . . ?
O3 Ni1 N7 89.15(12) . . ?
O5 Ni1 N7 93.05(13) . . ?
O1 Ni1 O2 83.99(11) . . ?
N8 Ni1 O2 94.51(13) . . ?
O3 Ni1 O2 88.19(11) . . ?
O5 Ni1 O2 88.94(11) . . ?
N7 Ni1 O2 172.42(12) . . ?
O1 Ni1 Ni2 41.39(8) . . ?
N8 Ni1 Ni2 137.26(10) . . ?
O3 Ni1 Ni2 79.13(8) . . ?
O5 Ni1 Ni2 95.30(9) . . ?
N7 Ni1 Ni2 128.75(10) . . ?
O2 Ni1 Ni2 43.72(7) . . ?
O1 Ni2 O4 88.05(11) . . ?
O1 Ni2 N4 171.49(12) . . ?
O4 Ni2 N4 86.91(13) . . ?
O1 Ni2 O2 87.12(11) . . ?
O4 Ni2 O2 90.71(11) . . ?
N4 Ni2 O2 86.10(12) . . ?
O1 Ni2 O7 93.02(12) . . ?
O4 Ni2 O7 87.48(13) . . ?
N4 Ni2 O7 93.60(13) . . ?
O2 Ni2 O7 178.17(12) . . ?
O1 Ni2 N1 85.23(12) . . ?
O4 Ni2 N1 172.11(12) . . ?
N4 Ni2 N1 100.25(13) . . ?
O2 Ni2 N1 93.07(12) . . ?
O7 Ni2 N1 88.76(13) . . ?
O1 Ni2 Ni1 42.37(8) . . ?
O4 Ni2 Ni1 81.05(8) . . ?
N4 Ni2 Ni1 129.83(10) . . ?
O2 Ni2 Ni1 45.93(8) . . ?
O7 Ni2 Ni1 133.83(9) . . ?
N1 Ni2 Ni1 96.64(9) . . ?
C1 O1 Ni2 131.2(2) . . ?
C1 O1 Ni1 114.5(2) . . ?
Ni2 O1 Ni1 96.24(12) . . ?
C13 O2 Ni2 120.9(2) . . ?
C13 O2 Ni1 114.3(2) . . ?
Ni2 O2 Ni1 90.35(11) . . ?
C46 O3 Ni1 127.0(3) . . ?
C46 O4 Ni2 125.5(3) . . ?
C48 O5 Ni1 130.0(3) . . ?
C50' O7 C50 44.0(10) . . ?
C50' O7 Ni2 124.9(6) . . ?
C50 O7 Ni2 125.2(5) . . ?
C50' O7 H1 104(5) . . ?
C50 O7 H1 105(5) . . ?
Ni2 O7 H1 126(5) . . ?
N2 N1 C18 103.6(3) . . ?
N2 N1 Ni2 125.0(3) . . ?
C18 N1 Ni2 131.3(3) . . ?
N3 N2 N1 115.4(3) . . ?
N3 N2 C2 118.5(3) . . ?
N1 N2 C2 125.7(3) . . ?
N2 N3 C23 103.6(3) . . ?
N5 N4 C40 104.0(3) . . ?
N5 N4 Ni2 121.2(2) . . ?
C40 N4 Ni2 132.6(3) . . ?
N6 N5 N4 115.4(3) . . ?
N6 N5 C14 119.3(3) . . ?
N4 N5 C14 125.2(3) . . ?
N5 N6 C45 103.3(3) . . ?
C8 N7 C7 111.1(3) . . ?
C8 N7 Ni1 111.6(3) . . ?
C7 N7 Ni1 112.7(2) . . ?
C8 N7 H7C 107.1 . . ?
C7 N7 H7C 107.0 . . ?
Ni1 N7 H7C 107.0 . . ?
C10 N8 C11 115.1(4) . . ?
C10 N8 Ni1 113.7(3) . . ?
C11 N8 Ni1 110.3(3) . . ?
C10 N8 H8C 105.4 . . ?
C11 N8 H8C 105.7 . . ?
Ni1 N8 H8C 105.7 . . ?
O1 C1 C2 125.2(4) . . ?
O1 C1 C6 117.8(3) . . ?
C2 C1 C6 116.9(4) . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 N2 120.6(4) . . ?
C3 C2 N2 117.2(4) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3B 119.5 . . ?
C2 C3 H3B 119.5 . . ?
C3 C4 C5 117.3(4) . . ?
C3 C4 C24 122.2(4) . . ?
C5 C4 C24 120.5(4) . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 122.6(4) . . ?
C1 C6 C7 117.1(4) . . ?
N7 C7 C6 111.7(3) . . ?
N7 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N7 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N7 C8 C9 112.9(4) . . ?
N7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 117.0(4) . . ?
C8 C9 H9A 108.0 . . ?
C10 C9 H9A 108.0 . . ?
C8 C9 H9B 108.0 . . ?
C10 C9 H9B 108.0 . . ?
H9A C9 H9B 107.3 . . ?
N8 C10 C9 111.0(4) . . ?
N8 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N8 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N8 C11 C12 115.5(4) . . ?
N8 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
N8 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C17 C12 C13 121.0(4) . . ?
C17 C12 C11 120.5(4) . . ?
C13 C12 C11 118.3(4) . . ?
O2 C13 C14 125.0(4) . . ?
O2 C13 C12 119.9(4) . . ?
C14 C13 C12 115.1(4) . . ?
C15 C14 C13 122.5(4) . . ?
C15 C14 N5 115.6(4) . . ?
C13 C14 N5 121.8(3) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 116.6(4) . . ?
C15 C16 C32 122.1(4) . . ?
C17 C16 C32 121.3(4) . . ?
C12 C17 C16 123.0(4) . . ?
C12 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
N1 C18 C23 107.9(4) . . ?
N1 C18 C19 130.7(4) . . ?
C23 C18 C19 121.4(4) . . ?
C20 C19 C18 116.5(4) . . ?
C20 C19 H19A 121.8 . . ?
C18 C19 H19A 121.8 . . ?
C19 C20 C21 122.3(4) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C21 C22 C23 116.5(4) . . ?
C21 C22 H22A 121.7 . . ?
C23 C22 H22A 121.7 . . ?
N3 C23 C18 109.4(4) . . ?
N3 C23 C22 129.1(4) . . ?
C18 C23 C22 121.5(4) . . ?
C4 C24 C26 112.1(4) . . ?
C4 C24 C25 108.6(4) . . ?
C26 C24 C25 106.6(4) . . ?
C4 C24 C27 111.6(4) . . ?
C26 C24 C27 110.8(4) . . ?
C25 C24 C27 106.9(4) . . ?
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 123.9(4) . . ?
C28 C27 H27A 106.4 . . ?
C24 C27 H27A 106.4 . . ?
C28 C27 H27B 106.4 . . ?
C24 C27 H27B 106.4 . . ?
H27A C27 H27B 106.4 . . ?
C29 C28 C30 110.7(5) . . ?
C29 C28 C27 107.9(4) . . ?
C30 C28 C27 114.9(4) . . ?
C29 C28 C31 106.4(5) . . ?
C30 C28 C31 106.3(5) . . ?
C27 C28 C31 110.3(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 . . ?
C33 C32 C16 109.2(4) . . ?
C33 C32 C34 108.6(6) . . ?
C16 C32 C34 111.8(4) . . ?
C33 C32 C35 105.5(5) . . ?
C16 C32 C35 112.0(4) . . ?
C34 C32 C35 109.5(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 124.9(5) . . ?
C36 C35 H35A 106.1 . . ?
C32 C35 H35A 106.1 . . ?
C36 C35 H35B 106.1 . . ?
C32 C35 H35B 106.1 . . ?
H35A C35 H35B 106.3 . . ?
C39 C36 C37 110.6(11) . . ?
C39 C36 C38 108.8(9) . . ?
C37 C36 C38 100.9(10) . . ?
C39 C36 C35 114.3(6) . . ?
C37 C36 C35 115.5(8) . . ?
C38 C36 C35 105.4(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C45 107.1(4) . . ?
N4 C40 C41 130.7(4) . . ?
C45 C40 C41 122.1(4) . . ?
C42 C41 C40 116.4(4) . . ?
C42 C41 H41A 121.8 . . ?
C40 C41 H41A 121.8 . . ?
C41 C42 C43 122.2(5) . . ?
C41 C42 H42A 118.9 . . ?
C43 C42 H42A 118.9 . . ?
C44 C43 C42 121.8(5) . . ?
C44 C43 H43A 119.1 . . ?
C42 C43 H43A 119.1 . . ?
C43 C44 C45 117.1(5) . . ?
C43 C44 H44A 121.5 . . ?
C45 C44 H44A 121.5 . . ?
N6 C45 C40 110.2(4) . . ?
N6 C45 C44 129.4(4) . . ?
C40 C45 C44 120.4(4) . . ?
O4 C46 O3 126.6(4) . . ?
O4 C46 C47 117.7(4) . . ?
O3 C46 C47 115.7(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O5 C48 O6 124.9(4) . . ?
O5 C48 C49 116.2(4) . . ?
O6 C48 C49 118.9(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 . . ?
O7 C50 H50A 109.5 . . ?
O7 C50 H50B 109.5 . . ?
O7 C50 H50C 109.5 . . ?
O7 C50' H50D 109.5 . . ?
O7 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
O7 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C1S O1S H2 114(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 . . ?
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 2.008(3) . ?
Ni1 N8 2.030(4) . ?
Ni1 O3 2.054(3) . ?
Ni1 O5 2.067(3) . ?
Ni1 N7 2.106(4) . ?
Ni1 O2 2.128(3) . ?
Ni1 Ni2 2.9614(7) . ?
Ni2 O1 1.970(3) . ?
Ni2 O4 2.037(3) . ?
Ni2 N4 2.040(3) . ?
Ni2 O2 2.047(3) . ?
Ni2 O7 2.090(3) . ?
Ni2 N1 2.113(3) . ?
O1 C1 1.316(5) . ?
O2 C13 1.316(5) . ?
O3 C46 1.266(5) . ?
O4 C46 1.261(5) . ?
O5 C48 1.257(5) . ?
O6 C48 1.265(5) . ?
O7 C50' 1.407(12) . ?
O7 C50 1.437(11) . ?
O7 H1 0.86(8) . ?
N1 N2 1.347(5) . ?
N1 C18 1.353(5) . ?
N2 N3 1.328(5) . ?
N2 C2 1.438(5) . ?
N3 C23 1.344(6) . ?
N4 N5 1.344(5) . ?
N4 C40 1.358(5) . ?
N5 N6 1.325(5) . ?
N5 C14 1.441(5) . ?
N6 C45 1.345(6) . ?
N7 C8 1.491(5) . ?
N7 C7 1.495(5) . ?
N7 H7C 0.9000 . ?
N8 C10 1.474(6) . ?
N8 C11 1.477(6) . ?
N8 H8C 0.8999 . ?
C1 C2 1.392(6) . ?
C1 C6 1.413(6) . ?
C2 C3 1.397(6) . ?
C3 C4 1.385(6) . ?
C3 H3B 0.9500 . ?
C4 C5 1.398(6) . ?
C4 C24 1.528(6) . ?
C5 C6 1.384(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.509(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.514(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.535(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.507(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.379(6) . ?
C12 C13 1.429(6) . ?
C13 C14 1.409(6) . ?
C14 C15 1.397(6) . ?
C15 C16 1.379(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.401(7) . ?
C16 C32 1.538(6) . ?
C17 H17A 0.9500 . ?
C18 C23 1.399(6) . ?
C18 C19 1.408(6) . ?
C19 C20 1.368(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.422(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.363(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.416(6) . ?
C22 H22A 0.9500 . ?
C24 C26 1.537(7) . ?
C24 C25 1.542(6) . ?
C24 C27 1.553(6) . ?
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 1.547(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.495(8) . ?
C28 C30 1.535(8) . ?
C28 C31 1.561(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 C33 1.494(8) . ?
C32 C34 1.545(8) . ?
C32 C35 1.566(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.523(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C39 1.439(9) . ?
C36 C37 1.484(13) . ?
C36 C38 1.516(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.391(6) . ?
C40 C41 1.410(6) . ?
C41 C42 1.353(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.419(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.360(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.413(7) . ?
C44 H44A 0.9500 . ?
C46 C47 1.508(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.507(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
O1S C1S 1.417(6) . ?
O1S H2 0.77(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306334
