#------------------------------------------------------------------------------
#$Date: 2025-04-05 07:24:13 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573826.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_1573826
loop_
_publ_author_name
'Lu, Yuan'
'Ji, Gang'
'Yu, Shuyang'
'Ning, Xiaoshan'
'Sun, Xiu-Li'
'Gao, Yanshan'
'Wang, Xiaoyan'
'Tang, Yong'
_publ_section_title
;
 Binuclear Ni catalyzed ethylene copolymerization with short chain alkenol
 monomers
;
_journal_issue                   10
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1146
_journal_page_last               1154
_journal_paper_doi               10.1039/D4PY01480D
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C32 H47 Br3 N2 Ni2 O3'
_chemical_formula_weight         864.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-07-07 deposited with the CCDC.	2025-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                97.0810(10)
_cell_angle_beta                 102.6620(10)
_cell_angle_gamma                92.4100(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1461(2)
_cell_length_b                   9.5974(2)
_cell_length_c                   20.7405(5)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    235.00
_cell_measurement_theta_max      55.004
_cell_measurement_theta_min      4.050
_cell_volume                     1758.26(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19462
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.017
_diffrn_reflns_theta_min         4.048
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.674
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1466 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.5971.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.752
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0865P)²+0.0173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6088
_reflns_number_total             6668
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4py01480d2.cif
_cod_data_source_block           mj22149_0m
_cod_depositor_comments
'Adding full bibliography for 1573826--1573827.cif.'
_cod_database_code               1573826
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.671
_shelx_estimated_absorpt_t_min   0.582
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C19(H19), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Br1 Br 0.58613(5) -0.07966(4) 0.37616(2) 0.04006(13) Uani 1 1 d . . . . .
Br2 Br 0.72861(4) 0.03910(4) 0.23343(2) 0.04111(13) Uani 1 1 d . . . . .
Br3 Br 0.33522(4) 0.23235(5) 0.11172(2) 0.04720(14) Uani 1 1 d . . . . .
Ni1 Ni 0.57692(5) 0.11782(4) 0.31346(2) 0.02638(13) Uani 1 1 d . . . . .
Ni2 Ni 0.58603(5) 0.23064(4) 0.17905(2) 0.02742(13) Uani 1 1 d . . . . .
O1 O 0.5386(2) 0.2880(2) 0.26907(10) 0.0263(4) Uani 1 1 d . . . . .
O2 O 0.3707(3) 0.0359(3) 0.25341(13) 0.0428(6) Uani 1 1 d . . . . .
O3 O 0.6745(3) 0.1705(3) 0.09332(12) 0.0432(6) Uani 1 1 d . . . . .
N1 N 0.7098(3) 0.2646(3) 0.38375(12) 0.0297(6) Uani 1 1 d . . . . .
N2 N 0.7015(3) 0.4192(3) 0.20474(13) 0.0276(5) Uani 1 1 d . . . . .
C1 C 0.6055(3) 0.4160(3) 0.30375(15) 0.0265(6) Uani 1 1 d . . . . .
C2 C 0.7047(4) 0.3927(3) 0.37158(16) 0.0311(7) Uani 1 1 d . . . . .
C3 C 0.7795(5) 0.5140(4) 0.42223(19) 0.0475(9) Uani 1 1 d . . . . .
H3A H 0.779033 0.492065 0.466615 0.071 Uiso 1 1 calc R U . . .
H3B H 0.725526 0.597415 0.414505 0.071 Uiso 1 1 calc R U . . .
H3C H 0.882330 0.530954 0.418388 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7006(3) 0.4874(3) 0.26227(16) 0.0283(6) Uani 1 1 d . . . . .
C5 C 0.7807(5) 0.6293(4) 0.28627(19) 0.0437(9) Uani 1 1 d . . . . .
H5A H 0.878973 0.619183 0.313932 0.065 Uiso 1 1 calc R U . . .
H5B H 0.722961 0.686043 0.312168 0.065 Uiso 1 1 calc R U . . .
H5C H 0.792377 0.674911 0.248294 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4810(4) 0.5168(3) 0.31705(17) 0.0348(7) Uani 1 1 d . . . . .
H6 H 0.530887 0.606888 0.342298 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3827(5) 0.5468(4) 0.2526(2) 0.0482(9) Uani 1 1 d . . . . .
H7A H 0.345606 0.458746 0.224229 0.072 Uiso 1 1 calc R U . . .
H7B H 0.440758 0.603367 0.230091 0.072 Uiso 1 1 calc R U . . .
H7C H 0.298562 0.597541 0.261904 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3833(5) 0.4526(4) 0.3586(2) 0.0474(9) Uani 1 1 d . . . . .
H8A H 0.308280 0.516801 0.366765 0.071 Uiso 1 1 calc R U . . .
H8B H 0.445936 0.436148 0.400774 0.071 Uiso 1 1 calc R U . . .
H8C H 0.333814 0.363988 0.334482 0.071 Uiso 1 1 calc R U . . .
C9 C 0.7961(4) 0.2334(3) 0.44687(16) 0.0356(7) Uani 1 1 d . . . . .
C10 C 0.7213(5) 0.2198(4) 0.49786(18) 0.0469(9) Uani 1 1 d . . . . .
C11 C 0.8043(6) 0.1830(4) 0.55740(19) 0.0606(13) Uani 1 1 d . . . . .
H11 H 0.757107 0.173543 0.592757 0.073 Uiso 1 1 calc R U . . .
C12 C 0.9550(7) 0.1601(4) 0.5651(2) 0.0667(15) Uani 1 1 d . . . . .
H12 H 1.009427 0.134945 0.605448 0.080 Uiso 1 1 calc R U . . .
C13 C 1.0256(5) 0.1740(4) 0.5137(2) 0.0563(12) Uani 1 1 d . . . . .
H13 H 1.127968 0.157777 0.519547 0.068 Uiso 1 1 calc R U . . .
C14 C 0.9477(4) 0.2120(4) 0.45283(18) 0.0424(8) Uani 1 1 d . . . . .
C15 C 1.0261(5) 0.2247(5) 0.3979(2) 0.0593(11) Uani 1 1 d . . . . .
H15A H 0.974116 0.162541 0.358306 0.089 Uiso 1 1 calc R U . . .
H15B H 1.128659 0.198789 0.411261 0.089 Uiso 1 1 calc R U . . .
H15C H 1.026745 0.321123 0.388319 0.089 Uiso 1 1 calc R U . . .
C16 C 0.5582(6) 0.2421(5) 0.4907(2) 0.0602(12) Uani 1 1 d . . . . .
H16A H 0.543267 0.341611 0.490999 0.090 Uiso 1 1 calc R U . . .
H16B H 0.523739 0.208629 0.527419 0.090 Uiso 1 1 calc R U . . .
H16C H 0.501566 0.190446 0.448850 0.090 Uiso 1 1 calc R U . . .
C17 C 0.7860(4) 0.4781(3) 0.16127(16) 0.0326(7) Uani 1 1 d . . . . .
C18 C 0.9330(4) 0.4433(4) 0.16528(18) 0.0360(7) Uani 1 1 d . . . . .
C19 C 1.0105(5) 0.4946(4) 0.1213(2) 0.0477(9) Uani 1 1 d . . . . .
H19 H 1.110198 0.472250 0.123051 0.057 Uiso 1 1 calc R U . . .
C20 C 0.9429(5) 0.5775(4) 0.0754(2) 0.0496(10) Uani 1 1 d . . . . .
H20 H 0.996803 0.611636 0.046230 0.060 Uiso 1 1 calc R U . . .
C21 C 0.7976(5) 0.6105(4) 0.0721(2) 0.0508(10) Uani 1 1 d . . . . .
H21 H 0.752946 0.667596 0.040655 0.061 Uiso 1 1 calc R U . . .
C22 C 0.7146(5) 0.5610(4) 0.11469(19) 0.0427(8) Uani 1 1 d . . . . .
C23 C 0.5554(6) 0.5996(6) 0.1109(3) 0.0702(15) Uani 1 1 d . . . . .
H23A H 0.554278 0.678795 0.144620 0.105 Uiso 1 1 calc R U . . .
H23B H 0.495750 0.519808 0.118459 0.105 Uiso 1 1 calc R U . . .
H23C H 0.513654 0.624957 0.067069 0.105 Uiso 1 1 calc R U . . .
C24 C 1.0082(4) 0.3557(5) 0.2164(2) 0.0534(10) Uani 1 1 d . . . . .
H24A H 1.093100 0.314327 0.202367 0.080 Uiso 1 1 calc R U . . .
H24B H 0.937175 0.281559 0.220776 0.080 Uiso 1 1 calc R U . . .
H24C H 1.043107 0.414709 0.258972 0.080 Uiso 1 1 calc R U . . .
C25 C 0.2430(5) 0.0467(5) 0.2826(3) 0.0683(14) Uani 1 1 d . . . . .
H25A H 0.190837 0.130794 0.271663 0.082 Uiso 1 1 calc R U . . .
H25B H 0.273754 0.052170 0.331231 0.082 Uiso 1 1 calc R U . . .
C26 C 0.1415(5) -0.0864(6) 0.2529(3) 0.0744(15) Uani 1 1 d . . . . .
H26A H 0.163205 -0.161401 0.280883 0.089 Uiso 1 1 calc R U . . .
H26B H 0.035219 -0.067758 0.247201 0.089 Uiso 1 1 calc R U . . .
C27 C 0.1806(6) -0.1235(6) 0.1877(3) 0.0792(16) Uani 1 1 d . . . . .
H27A H 0.127865 -0.067986 0.154444 0.095 Uiso 1 1 calc R U . . .
H27B H 0.156653 -0.223862 0.171264 0.095 Uiso 1 1 calc R U . . .
C28 C 0.3490(5) -0.0870(5) 0.2039(2) 0.0584(12) Uani 1 1 d . . . . .
H28A H 0.404121 -0.164421 0.221700 0.070 Uiso 1 1 calc R U . . .
H28B H 0.382590 -0.066068 0.164144 0.070 Uiso 1 1 calc R U . . .
C29 C 0.7871(6) 0.0751(6) 0.0844(2) 0.0654(13) Uani 1 1 d . . . . .
H29A H 0.745090 -0.022508 0.078052 0.079 Uiso 1 1 calc R U . . .
H29B H 0.871349 0.088803 0.123499 0.079 Uiso 1 1 calc R U . . .
C30 C 0.8389(6) 0.1071(7) 0.0234(2) 0.0762(15) Uani 1 1 d . . . . .
H30A H 0.938713 0.157247 0.035983 0.091 Uiso 1 1 calc R U . . .
H30B H 0.843436 0.020133 -0.006055 0.091 Uiso 1 1 calc R U . . .
C31 C 0.7283(8) 0.1947(10) -0.0094(3) 0.117(3) Uani 1 1 d . . . . .
H31A H 0.777017 0.285492 -0.012888 0.140 Uiso 1 1 calc R U . . .
H31B H 0.681537 0.148731 -0.054500 0.140 Uiso 1 1 calc R U . . .
C32 C 0.6157(6) 0.2162(5) 0.0290(2) 0.0603(12) Uani 1 1 d . . . . .
H32A H 0.521942 0.161204 0.006257 0.072 Uiso 1 1 calc R U . . .
H32B H 0.595483 0.315914 0.034822 0.072 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
Ni1 Br2 Ni2 77.619(17) . . ?
Br1 Ni1 Br2 100.924(19) . . ?
O1 Ni1 Br1 169.83(6) . . ?
O1 Ni1 Br2 88.79(6) . . ?
O1 Ni1 O2 85.46(9) . . ?
O1 Ni1 N1 80.10(9) . . ?
O2 Ni1 Br1 90.45(7) . . ?
O2 Ni1 Br2 96.23(8) . . ?
N1 Ni1 Br1 99.78(8) . . ?
N1 Ni1 Br2 106.44(8) . . ?
N1 Ni1 O2 152.70(11) . . ?
Br3 Ni2 Br2 132.48(2) . . ?
O1 Ni2 Br2 85.70(6) . . ?
O1 Ni2 Br3 97.69(6) . . ?
O1 Ni2 O3 170.29(9) . . ?
O3 Ni2 Br2 87.97(7) . . ?
O3 Ni2 Br3 92.02(7) . . ?
N2 Ni2 Br2 112.06(7) . . ?
N2 Ni2 Br3 115.21(7) . . ?
N2 Ni2 O1 79.97(9) . . ?
N2 Ni2 O3 95.64(10) . . ?
Ni1 O1 Ni2 102.79(9) . . ?
C1 O1 Ni1 117.77(18) . . ?
C1 O1 Ni2 116.39(17) . . ?
C25 O2 Ni1 116.8(2) . . ?
C25 O2 C28 110.0(3) . . ?
C28 O2 Ni1 125.0(3) . . ?
C29 O3 Ni2 130.0(2) . . ?
C29 O3 C32 107.0(3) . . ?
C32 O3 Ni2 122.8(2) . . ?
C2 N1 Ni1 116.1(2) . . ?
C2 N1 C9 119.9(3) . . ?
C9 N1 Ni1 123.8(2) . . ?
C4 N2 Ni2 117.6(2) . . ?
C4 N2 C17 120.2(3) . . ?
C17 N2 Ni2 122.2(2) . . ?
O1 C1 C2 109.8(2) . . ?
O1 C1 C4 110.2(2) . . ?
O1 C1 C6 109.8(2) . . ?
C2 C1 C4 110.4(3) . . ?
C2 C1 C6 108.5(2) . . ?
C4 C1 C6 108.1(2) . . ?
N1 C2 C1 116.1(3) . . ?
N1 C2 C3 122.2(3) . . ?
C3 C2 C1 121.5(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C1 115.9(3) . . ?
N2 C4 C5 122.3(3) . . ?
C5 C4 C1 121.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6 108.5 . . ?
C7 C6 C1 111.1(3) . . ?
C7 C6 H6 108.5 . . ?
C7 C6 C8 109.3(3) . . ?
C8 C6 C1 110.7(3) . . ?
C8 C6 H6 108.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 118.2(3) . . ?
C14 C9 N1 118.5(3) . . ?
C14 C9 C10 123.2(3) . . ?
C9 C10 C16 122.7(3) . . ?
C11 C10 C9 117.6(4) . . ?
C11 C10 C16 119.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(5) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 116.8(4) . . ?
C9 C14 C15 122.9(3) . . ?
C13 C14 C15 120.3(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.4(3) . . ?
C18 C17 C22 122.2(3) . . ?
C22 C17 N2 119.3(3) . . ?
C17 C18 C19 118.0(3) . . ?
C17 C18 C24 121.3(3) . . ?
C19 C18 C24 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C23 122.0(3) . . ?
C21 C22 C17 117.5(4) . . ?
C21 C22 C23 120.5(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 H25A 110.6 . . ?
O2 C25 H25B 110.6 . . ?
O2 C25 C26 105.6(4) . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C25 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
H26A C26 H26B 109.1 . . ?
C27 C26 C25 102.7(4) . . ?
C27 C26 H26A 111.2 . . ?
C27 C26 H26B 111.2 . . ?
C26 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
C26 C27 C28 102.7(4) . . ?
H27A C27 H27B 109.1 . . ?
C28 C27 H27A 111.2 . . ?
C28 C27 H27B 111.2 . . ?
O2 C28 C27 104.0(4) . . ?
O2 C28 H28A 111.0 . . ?
O2 C28 H28B 111.0 . . ?
C27 C28 H28A 111.0 . . ?
C27 C28 H28B 111.0 . . ?
H28A C28 H28B 109.0 . . ?
O3 C29 H29A 110.4 . . ?
O3 C29 H29B 110.4 . . ?
O3 C29 C30 106.6(4) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
C29 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 C29 105.5(4) . . ?
C31 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 C30 108.9(4) . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
O3 C32 H32A 110.3 . . ?
O3 C32 H32B 110.3 . . ?
C31 C32 O3 106.9(4) . . ?
C31 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
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
Br1 Ni1 2.4215(5) . ?
Br2 Ni1 2.4574(5) . ?
Br2 Ni2 2.5337(5) . ?
Br3 Ni2 2.4119(6) . ?
Ni1 O1 1.979(2) . ?
Ni1 O2 2.081(2) . ?
Ni1 N1 2.040(3) . ?
Ni2 O1 2.024(2) . ?
Ni2 O3 2.137(2) . ?
Ni2 N2 2.007(3) . ?
O1 C1 1.388(3) . ?
O2 C25 1.430(6) . ?
O2 C28 1.441(4) . ?
O3 C29 1.433(4) . ?
O3 C32 1.453(5) . ?
N1 C2 1.286(4) . ?
N1 C9 1.446(4) . ?
N2 C4 1.290(4) . ?
N2 C17 1.458(4) . ?
C1 C2 1.545(4) . ?
C1 C4 1.546(4) . ?
C1 C6 1.573(4) . ?
C2 C3 1.497(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 C5 1.493(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6 0.9900 . ?
C6 C7 1.506(5) . ?
C6 C8 1.530(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.396(5) . ?
C9 C14 1.391(5) . ?
C10 C11 1.395(6) . ?
C10 C16 1.493(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.383(8) . ?
C12 H12 0.9400 . ?
C12 C13 1.378(7) . ?
C13 H13 0.9400 . ?
C13 C14 1.406(5) . ?
C14 C15 1.488(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.386(5) . ?
C17 C22 1.396(5) . ?
C18 C19 1.393(5) . ?
C18 C24 1.500(5) . ?
C19 H19 0.9400 . ?
C19 C20 1.375(6) . ?
C20 H20 0.9400 . ?
C20 C21 1.368(6) . ?
C21 H21 0.9400 . ?
C21 C22 1.396(5) . ?
C22 C23 1.505(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 C26 1.526(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C27 1.478(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C28 1.519(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.505(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.450(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 C32 1.440(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 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
Ni1 O1 C1 C2 2.4(3) . . . . ?
Ni1 O1 C1 C4 124.1(2) . . . . ?
Ni1 O1 C1 C6 -116.9(2) . . . . ?
Ni1 O2 C25 C26 -145.2(3) . . . . ?
Ni1 O2 C28 C27 165.8(3) . . . . ?
Ni1 N1 C2 C1 -3.3(4) . . . . ?
Ni1 N1 C2 C3 171.7(3) . . . . ?
Ni1 N1 C9 C10 -79.0(4) . . . . ?
Ni1 N1 C9 C14 98.1(3) . . . . ?
Ni2 O1 C1 C2 -120.4(2) . . . . ?
Ni2 O1 C1 C4 1.4(3) . . . . ?
Ni2 O1 C1 C6 120.4(2) . . . . ?
Ni2 O3 C29 C30 -162.5(3) . . . . ?
Ni2 O3 C32 C31 162.1(5) . . . . ?
Ni2 N2 C4 C1 -1.7(3) . . . . ?
Ni2 N2 C4 C5 -179.2(3) . . . . ?
Ni2 N2 C17 C18 -87.1(3) . . . . ?
Ni2 N2 C17 C22 89.5(3) . . . . ?
O1 C1 C2 N1 0.7(4) . . . . ?
O1 C1 C2 C3 -174.3(3) . . . . ?
O1 C1 C4 N2 0.2(4) . . . . ?
O1 C1 C4 C5 177.6(3) . . . . ?
O1 C1 C6 C7 -61.5(3) . . . . ?
O1 C1 C6 C8 60.2(4) . . . . ?
O2 C25 C26 C27 -27.2(6) . . . . ?
O3 C29 C30 C31 -13.9(7) . . . . ?
N1 C9 C10 C11 176.9(3) . . . . ?
N1 C9 C10 C16 -2.6(5) . . . . ?
N1 C9 C14 C13 -176.5(3) . . . . ?
N1 C9 C14 C15 2.2(5) . . . . ?
N2 C17 C18 C19 177.0(3) . . . . ?
N2 C17 C18 C24 -4.4(5) . . . . ?
N2 C17 C22 C21 -177.4(3) . . . . ?
N2 C17 C22 C23 4.1(6) . . . . ?
C2 N1 C9 C10 95.4(4) . . . . ?
C2 N1 C9 C14 -87.6(4) . . . . ?
C2 C1 C4 N2 121.6(3) . . . . ?
C2 C1 C4 C5 -60.9(4) . . . . ?
C2 C1 C6 C7 178.5(3) . . . . ?
C2 C1 C6 C8 -59.8(3) . . . . ?
C4 N2 C17 C18 92.0(4) . . . . ?
C4 N2 C17 C22 -91.4(4) . . . . ?
C4 C1 C2 N1 -121.0(3) . . . . ?
C4 C1 C2 C3 64.0(4) . . . . ?
C4 C1 C6 C7 58.7(3) . . . . ?
C4 C1 C6 C8 -179.5(3) . . . . ?
C6 C1 C2 N1 120.7(3) . . . . ?
C6 C1 C2 C3 -54.3(4) . . . . ?
C6 C1 C4 N2 -119.8(3) . . . . ?
C6 C1 C4 C5 57.7(4) . . . . ?
C9 N1 C2 C1 -178.1(3) . . . . ?
C9 N1 C2 C3 -3.2(5) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C10 C9 C14 C13 0.4(5) . . . . ?
C10 C9 C14 C15 179.1(4) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C12 C13 C14 C9 -0.6(5) . . . . ?
C12 C13 C14 C15 -179.3(4) . . . . ?
C14 C9 C10 C11 0.0(5) . . . . ?
C14 C9 C10 C16 -179.5(4) . . . . ?
C16 C10 C11 C12 179.2(4) . . . . ?
C17 N2 C4 C1 179.2(3) . . . . ?
C17 N2 C4 C5 1.7(5) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C18 C17 C22 C21 -1.0(6) . . . . ?
C18 C17 C22 C23 -179.5(4) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C17 0.8(6) . . . . ?
C20 C21 C22 C23 179.4(4) . . . . ?
C22 C17 C18 C19 0.5(5) . . . . ?
C22 C17 C18 C24 179.1(4) . . . . ?
C24 C18 C19 C20 -178.5(4) . . . . ?
C25 O2 C28 C27 18.6(5) . . . . ?
C25 C26 C27 C28 37.7(5) . . . . ?
C26 C27 C28 O2 -35.3(5) . . . . ?
C28 O2 C25 C26 5.0(5) . . . . ?
C29 O3 C32 C31 -22.1(6) . . . . ?
C29 C30 C31 C32 0.3(8) . . . . ?
C30 C31 C32 O3 13.2(8) . . . . ?
C32 O3 C29 C30 22.1(5) . . . . ?
