#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/24/8102472.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_8102472
loop_
_publ_author_name
'Xianming Chen'
'Shuhua Zhang'
'Chengmin Ge'
'Guangzhao Li'
_publ_section_title
;
 Crystal structure of
 aqua-bis{(1,10-phenanthroline)-[(E)-5-bromo-2-oxidobenzylideneamino]ethanesulfonato}dinickel(II)
 --- ethanol (1:1), Ni2(H2O)(C12H8N2)2(C9H10BrNO5S)2 · C2H5OH
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              443
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         '2(C21 H18 Br N3 Ni O5 S), C2 H6 O, H2 O '
_chemical_formula_sum            'C44 H44 Br2 N6 Ni2 O12 S2'
_chemical_formula_weight         1190.21
_chemical_name_systematic
; 
aqua{2-[(E)-5-bromo-2-oxidobenzylidene-
amino]ethanesulfonato}(1,10-phenanthroline)-nickel(II) ethanol solvate,
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.374(3)
_cell_angle_beta                 99.362(2)
_cell_angle_gamma                91.253(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5359(15)
_cell_length_b                   14.0612(17)
_cell_length_c                   15.2782(19)
_cell_measurement_reflns_used    3768
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.504
_cell_measurement_theta_min      2.319
_cell_volume                     2621.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13693
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  0.466
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         9241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0560
_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)+(0.1160P)²+2.1990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1962
_reflns_number_gt                5759
_reflns_number_total             9241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2656.cff
_cod_data_source_block           698155
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     'P -1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102472
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.78178(5) 0.68863(6) 0.41227(5) 0.0400(2) Uani 1 1 d . . .
Ni2 Ni 0.83180(6) 0.75137(6) 0.10981(5) 0.0433(2) Uani 1 1 d . . .
Br1 Br 0.69584(7) 1.23713(6) 0.49223(8) 0.0873(3) Uani 1 1 d . . .
Br2 Br 0.38135(9) 0.99530(12) 0.29352(10) 0.1348(5) Uani 1 1 d . . .
N1 N 0.6466(3) 0.7508(4) 0.4222(4) 0.0428(12) Uani 1 1 d . . .
N2 N 0.9208(3) 0.6285(4) 0.4150(4) 0.0455(12) Uani 1 1 d . . .
N3 N 0.8374(4) 0.7493(4) 0.5628(4) 0.0460(12) Uani 1 1 d . . .
N4 N 0.8165(4) 0.9076(4) 0.1674(4) 0.0484(12) Uani 1 1 d . . .
N5 N 0.7488(4) 0.7228(4) -0.0303(4) 0.0482(12) Uani 1 1 d . . .
N6 N 0.8433(4) 0.5929(4) 0.0366(4) 0.0496(13) Uani 1 1 d . . .
O1 O 0.7251(3) 0.5528(3) 0.4202(3) 0.0509(11) Uani 1 1 d . . .
O2 O 0.6509(3) 0.4896(4) 0.5218(4) 0.0663(14) Uani 1 1 d . . .
O3 O 0.5686(4) 0.4429(4) 0.3562(4) 0.0731(14) Uani 1 1 d . . .
O4 O 0.8417(3) 0.8126(3) 0.3987(3) 0.0463(10) Uani 1 1 d . . .
O5 O 0.7469(3) 0.6090(3) 0.2619(3) 0.0544(11) Uani 1 1 d . . .
H5A H 0.7367 0.6517 0.2353 0.065 Uiso 1 1 d R . .
H5B H 0.6940 0.5676 0.2457 0.065 Uiso 1 1 d R . .
O6 O 0.9693(3) 0.7704(3) 0.0691(3) 0.0581(12) Uani 1 1 d . . .
O7 O 1.0472(4) 0.8319(4) -0.0325(3) 0.0740(15) Uani 1 1 d . . .
O8 O 1.1112(4) 0.9007(4) 0.1384(4) 0.0786(15) Uani 1 1 d . . .
O9 O 0.7087(3) 0.7227(3) 0.1551(3) 0.0531(11) Uani 1 1 d . . .
O10 O 0.9227(3) 0.7538(3) 0.2365(3) 0.0500(10) Uani 1 1 d . . .
H10B H 0.9200 0.8114 0.2836 0.075 Uiso 1 1 d R . .
H10C H 0.9012 0.7041 0.2490 0.075 Uiso 1 1 d R . .
O11 O 0.580(3) 0.468(2) 0.1906(11) 0.055(11) Uani 0.30(4) 1 d P A 1
H11 H 0.5491 0.4456 0.2219 0.082 Uiso 0.30(4) 1 calc PR A 1
O12 O 0.235(2) 0.913(3) 0.948(4) 0.092(16) Uani 0.26(4) 1 d P B 1
H12 H 0.1833 0.8900 0.9575 0.138 Uiso 0.26(4) 1 calc PR B 1
O11' O 0.639(4) 0.420(4) 0.1864(17) 0.056(17) Uani 0.20(4) 1 d P A 2
H11' H 0.6135 0.4475 0.2346 0.084 Uiso 0.20(4) 1 calc PR A 2
O12' O 0.256(2) 0.967(4) 1.029(5) 0.091(18) Uani 0.24(4) 1 d P B 2
H12' H 0.1976 0.9484 1.0012 0.136 Uiso 0.24(4) 1 calc PR B 2
O13 O 0.1194(5) 0.8558(6) 0.2983(5) 0.126(3) Uani 1 1 d . . .
H13A H 0.1242 0.8732 0.2517 0.151 Uiso 1 1 d R . .
H13B H 0.0615 0.8239 0.2864 0.151 Uiso 1 1 d R . .
S1 S 0.63231(11) 0.52020(13) 0.44216(12) 0.0474(4) Uani 1 1 d . . .
S2 S 1.02293(13) 0.85730(13) 0.06253(12) 0.0512(4) Uani 1 1 d . . .
C1 C 0.5664(5) 0.6320(5) 0.4802(5) 0.0558(17) Uani 1 1 d . . .
H1A H 0.5003 0.6129 0.4881 0.067 Uiso 1 1 calc R . .
H1B H 0.6020 0.6818 0.5428 0.067 Uiso 1 1 calc R . .
C2 C 0.5548(4) 0.6839(6) 0.4076(6) 0.0582(18) Uani 1 1 d . . .
H2A H 0.5415 0.6307 0.3418 0.070 Uiso 1 1 calc R . .
H2B H 0.4980 0.7255 0.4162 0.070 Uiso 1 1 calc R . .
C3 C 0.6350(4) 0.8454(5) 0.4361(4) 0.0451(14) Uani 1 1 d . . .
H3 H 0.5706 0.8657 0.4416 0.054 Uiso 1 1 calc R . .
C4 C 0.7108(4) 0.9247(4) 0.4444(4) 0.0408(13) Uani 1 1 d . . .
C5 C 0.8081(4) 0.9032(5) 0.4234(4) 0.0400(13) Uani 1 1 d . . .
C6 C 0.8714(5) 0.9891(5) 0.4288(4) 0.0499(15) Uani 1 1 d . . .
H6 H 0.9366 0.9790 0.4176 0.060 Uiso 1 1 calc R . .
C7 C 0.8382(5) 1.0858(5) 0.4499(5) 0.0537(16) Uani 1 1 d . . .
H7 H 0.8807 1.1400 0.4523 0.064 Uiso 1 1 calc R . .
C8 C 0.7422(5) 1.1034(5) 0.4677(5) 0.0531(16) Uani 1 1 d . . .
C9 C 0.6792(4) 1.0249(5) 0.4662(4) 0.0471(15) Uani 1 1 d . . .
H9 H 0.6150 1.0380 0.4796 0.056 Uiso 1 1 calc R . .
C10 C 0.7957(5) 0.8084(5) 0.6351(5) 0.0586(17) Uani 1 1 d . . .
H10A H 0.7355 0.8344 0.6205 0.070 Uiso 1 1 calc R . .
C11 C 0.8364(6) 0.8343(6) 0.7318(6) 0.071(2) Uani 1 1 d . . .
H11A H 0.8034 0.8748 0.7807 0.085 Uiso 1 1 calc R . .
C12 C 0.9253(7) 0.7993(6) 0.7533(6) 0.078(2) Uani 1 1 d . . .
H12A H 0.9529 0.8143 0.8177 0.094 Uiso 1 1 calc R . .
C13 C 0.9767(5) 0.7399(6) 0.6789(6) 0.0628(19) Uani 1 1 d . . .
C14 C 0.9282(4) 0.7157(5) 0.5845(5) 0.0445(15) Uani 1 1 d . . .
C15 C 0.9730(4) 0.6524(4) 0.5055(5) 0.0439(15) Uani 1 1 d . . .
C16 C 1.0670(5) 0.6176(5) 0.5223(6) 0.0607(19) Uani 1 1 d . . .
C17 C 1.1073(5) 0.5549(6) 0.4405(7) 0.073(2) Uani 1 1 d . . .
H17 H 1.1700 0.5307 0.4488 0.088 Uiso 1 1 calc R . .
C18 C 1.0555(6) 0.5311(6) 0.3524(7) 0.075(2) Uani 1 1 d . . .
H18 H 1.0814 0.4899 0.2983 0.090 Uiso 1 1 calc R . .
C19 C 0.9606(5) 0.5687(6) 0.3407(6) 0.0622(19) Uani 1 1 d . . .
H19 H 0.9245 0.5506 0.2782 0.075 Uiso 1 1 calc R . .
C20 C 1.0739(7) 0.7035(7) 0.6957(8) 0.086(3) Uani 1 1 d . . .
H20 H 1.1070 0.7200 0.7589 0.103 Uiso 1 1 calc R . .
C21 C 1.1164(6) 0.6468(7) 0.6220(8) 0.082(3) Uani 1 1 d . . .
H21 H 1.1796 0.6251 0.6345 0.099 Uiso 1 1 calc R . .
C22 C 0.9390(5) 0.9548(5) 0.0826(5) 0.0595(18) Uani 1 1 d . . .
H22A H 0.9729 1.0171 0.0841 0.071 Uiso 1 1 calc R . .
H22B H 0.8825 0.9315 0.0287 0.071 Uiso 1 1 calc R . .
C23 C 0.8991(6) 0.9824(5) 0.1773(5) 0.0618(18) Uani 1 1 d . . .
H23A H 0.9535 0.9842 0.2280 0.074 Uiso 1 1 calc R . .
H23B H 0.8758 1.0512 0.1967 0.074 Uiso 1 1 calc R . .
C24 C 0.7379(5) 0.9467(5) 0.1987(5) 0.0550(17) Uani 1 1 d . . .
H24 H 0.7387 1.0188 0.2221 0.066 Uiso 1 1 calc R . .
C25 C 0.6485(5) 0.8915(5) 0.2017(4) 0.0518(16) Uani 1 1 d . . .
C26 C 0.6386(5) 0.7850(6) 0.1812(4) 0.0515(16) Uani 1 1 d . . .
C27 C 0.5474(5) 0.7434(6) 0.1913(5) 0.0656(19) Uani 1 1 d . . .
H27 H 0.5382 0.6727 0.1769 0.079 Uiso 1 1 calc R . .
C28 C 0.4713(6) 0.8053(8) 0.2222(6) 0.079(2) Uani 1 1 d . . .
H28 H 0.4115 0.7761 0.2276 0.095 Uiso 1 1 calc R . .
C29 C 0.4846(6) 0.9096(8) 0.2447(6) 0.079(2) Uani 1 1 d . . .
C30 C 0.5703(6) 0.9528(6) 0.2342(5) 0.067(2) Uani 1 1 d . . .
H30 H 0.5773 1.0236 0.2486 0.080 Uiso 1 1 calc R . .
C31 C 0.6991(5) 0.7873(6) -0.0606(5) 0.0613(18) Uani 1 1 d . . .
H31 H 0.6986 0.8558 -0.0170 0.074 Uiso 1 1 calc R . .
C32 C 0.6475(6) 0.7559(7) -0.1560(6) 0.073(2) Uani 1 1 d . . .
H32 H 0.6127 0.8029 -0.1750 0.087 Uiso 1 1 calc R . .
C33 C 0.6483(6) 0.6559(7) -0.2212(6) 0.071(2) Uani 1 1 d . . .
H33 H 0.6155 0.6349 -0.2851 0.086 Uiso 1 1 calc R . .
C34 C 0.6991(5) 0.5847(6) -0.1912(5) 0.0600(18) Uani 1 1 d . . .
C35 C 0.7476(4) 0.6236(5) -0.0934(4) 0.0493(16) Uani 1 1 d . . .
C36 C 0.7980(5) 0.5533(5) -0.0582(4) 0.0481(15) Uani 1 1 d . . .
C37 C 0.7995(5) 0.4473(6) -0.1214(5) 0.0634(19) Uani 1 1 d . . .
C38 C 0.8516(6) 0.3833(6) -0.0799(6) 0.075(2) Uani 1 1 d . . .
H38 H 0.8553 0.3133 -0.1176 0.089 Uiso 1 1 calc R . .
C39 C 0.8948(6) 0.4255(6) 0.0139(6) 0.073(2) Uani 1 1 d . . .
H39 H 0.9279 0.3838 0.0414 0.087 Uiso 1 1 calc R . .
C40 C 0.8915(5) 0.5291(5) 0.0708(5) 0.0601(18) Uani 1 1 d . . .
H40 H 0.9240 0.5558 0.1353 0.072 Uiso 1 1 calc R . .
C41 C 0.7038(6) 0.4779(7) -0.2532(6) 0.074(2) Uani 1 1 d . . .
H41 H 0.6722 0.4531 -0.3179 0.089 Uiso 1 1 calc R . .
C42 C 0.7525(6) 0.4124(7) -0.2208(6) 0.078(2) Uani 1 1 d . . .
H42 H 0.7554 0.3439 -0.2634 0.093 Uiso 1 1 calc R . .
C43 C 0.5666(15) 0.4003(15) 0.1025(15) 0.096(6) Uani 0.50 1 d P . .
H43A H 0.4947 0.3863 0.0778 0.115 Uiso 0.50 1 calc PR A 1
H43B H 0.5909 0.3362 0.1032 0.115 Uiso 0.50 1 calc PR A 1
C44 C 0.6128(16) 0.4246(17) 0.0331(14) 0.110(7) Uani 0.50 1 d P A .
H44A H 0.6069 0.4962 0.0444 0.165 Uiso 0.50 1 calc PR . .
H44B H 0.5794 0.3808 -0.0317 0.165 Uiso 0.50 1 calc PR . .
H44C H 0.6826 0.4126 0.0410 0.165 Uiso 0.50 1 calc PR . .
C45 C 0.316(2) 0.884(2) 0.992(2) 0.135(8) Uani 0.50 1 d P . .
H45A H 0.3112 0.8089 0.9657 0.162 Uiso 0.50 1 calc PR B 1
H45B H 0.3139 0.9094 1.0603 0.162 Uiso 0.50 1 calc PR B 1
C46 C 0.4152(19) 0.922(2) 0.9812(19) 0.138(9) Uani 0.50 1 d P B .
H46A H 0.4083 0.9293 0.9205 0.207 Uiso 0.50 1 calc PR . .
H46B H 0.4632 0.8736 0.9827 0.207 Uiso 0.50 1 calc PR . .
H46C H 0.4379 0.9888 1.0335 0.207 Uiso 0.50 1 calc PR . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O4 Ni1 N1 90.73(17) . . ?
O4 Ni1 N2 90.74(17) . . ?
N1 Ni1 N2 175.0(2) . . ?
O4 Ni1 O5 90.50(16) . . ?
N1 Ni1 O5 94.10(18) . . ?
N2 Ni1 O5 90.63(19) . . ?
O4 Ni1 O1 176.18(17) . . ?
N1 Ni1 O1 92.41(17) . . ?
N2 Ni1 O1 86.31(17) . . ?
O5 Ni1 O1 87.11(17) . . ?
O4 Ni1 N3 93.02(17) . . ?
N1 Ni1 N3 96.0(2) . . ?
N2 Ni1 N3 79.2(2) . . ?
O5 Ni1 N3 169.27(19) . . ?
O1 Ni1 N3 88.81(18) . . ?
O9 Ni2 N4 90.8(2) . . ?
O9 Ni2 N6 91.41(19) . . ?
N4 Ni2 N6 173.8(2) . . ?
O9 Ni2 O6 173.43(17) . . ?
N4 Ni2 O6 93.65(19) . . ?
N6 Ni2 O6 84.70(18) . . ?
O9 Ni2 O10 90.34(17) . . ?
N4 Ni2 O10 94.59(18) . . ?
N6 Ni2 O10 91.17(19) . . ?
O6 Ni2 O10 84.45(17) . . ?
O9 Ni2 N5 92.12(19) . . ?
N4 Ni2 N5 95.1(2) . . ?
N6 Ni2 N5 79.0(2) . . ?
O6 Ni2 N5 92.34(19) . . ?
O10 Ni2 N5 169.95(19) . . ?
C3 N1 C2 116.3(5) . . ?
C3 N1 Ni1 123.7(4) . . ?
C2 N1 Ni1 119.9(4) . . ?
C19 N2 C15 118.1(5) . . ?
C19 N2 Ni1 128.1(5) . . ?
C15 N2 Ni1 113.7(4) . . ?
C10 N3 C14 118.0(6) . . ?
C10 N3 Ni1 129.6(4) . . ?
C14 N3 Ni1 112.3(4) . . ?
C24 N4 C23 115.9(6) . . ?
C24 N4 Ni2 123.8(5) . . ?
C23 N4 Ni2 120.2(4) . . ?
C31 N5 C35 118.4(6) . . ?
C31 N5 Ni2 129.2(5) . . ?
C35 N5 Ni2 112.4(4) . . ?
C40 N6 C36 118.1(6) . . ?
C40 N6 Ni2 128.1(5) . . ?
C36 N6 Ni2 113.7(4) . . ?
S1 O1 Ni1 134.9(3) . . ?
C5 O4 Ni1 126.6(3) . . ?
Ni1 O5 H5A 110.2 . . ?
Ni1 O5 H5B 110.1 . . ?
H5A O5 H5B 108.6 . . ?
S2 O6 Ni2 133.5(3) . . ?
C26 O9 Ni2 126.8(4) . . ?
Ni2 O10 H10B 109.3 . . ?
Ni2 O10 H10C 109.3 . . ?
H10B O10 H10C 109.5 . . ?
C43 O11 H11 109.5 . . ?
C45 O12 H12 109.5 . . ?
C43 O11' H11' 109.5 . . ?
C45 O12' H12' 109.5 . . ?
H13A O13 H13B 108.1 . . ?
O2 S1 O3 113.3(3) . . ?
O2 S1 O1 112.3(3) . . ?
O3 S1 O1 111.8(3) . . ?
O2 S1 C1 106.5(3) . . ?
O3 S1 C1 106.7(3) . . ?
O1 S1 C1 105.6(3) . . ?
O7 S2 O8 111.5(3) . . ?
O7 S2 O6 112.7(3) . . ?
O8 S2 O6 112.3(3) . . ?
O7 S2 C22 107.8(3) . . ?
O8 S2 C22 106.7(3) . . ?
O6 S2 C22 105.3(3) . . ?
C2 C1 S1 112.5(5) . . ?
C2 C1 H1A 109.1 . . ?
S1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
S1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C1 110.8(5) . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C4 127.4(5) . . ?
N1 C3 H3 116.3 . . ?
C4 C3 H3 116.3 . . ?
C9 C4 C5 120.5(5) . . ?
C9 C4 C3 115.8(5) . . ?
C5 C4 C3 123.4(5) . . ?
O4 C5 C4 124.7(5) . . ?
O4 C5 C6 119.0(5) . . ?
C4 C5 C6 116.3(5) . . ?
C7 C6 C5 121.7(6) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 120.5(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 Br1 119.7(5) . . ?
C7 C8 Br1 119.8(5) . . ?
C8 C9 C4 120.5(5) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
N3 C10 C11 123.6(7) . . ?
N3 C10 H10A 118.2 . . ?
C11 C10 H10A 118.2 . . ?
C12 C11 C10 118.4(8) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
C11 C12 C13 120.6(7) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C14 C13 C12 116.4(7) . . ?
C14 C13 C20 119.4(8) . . ?
C12 C13 C20 124.3(8) . . ?
N3 C14 C13 122.8(6) . . ?
N3 C14 C15 117.5(5) . . ?
C13 C14 C15 119.7(6) . . ?
N2 C15 C16 122.2(6) . . ?
N2 C15 C14 117.2(5) . . ?
C16 C15 C14 120.6(6) . . ?
C15 C16 C17 117.7(7) . . ?
C15 C16 C21 118.0(7) . . ?
C17 C16 C21 124.3(7) . . ?
C18 C17 C16 119.7(7) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.6(8) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N2 C19 C18 122.6(7) . . ?
N2 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C21 C20 C13 120.7(8) . . ?
C21 C20 H20 119.7 . . ?
C13 C20 H20 119.7 . . ?
C20 C21 C16 121.6(7) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
C23 C22 S2 113.4(5) . . ?
C23 C22 H22A 108.9 . . ?
S2 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
S2 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N4 C23 C22 112.3(5) . . ?
N4 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
N4 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
N4 C24 C25 127.2(6) . . ?
N4 C24 H24 116.4 . . ?
C25 C24 H24 116.4 . . ?
C26 C25 C30 119.6(7) . . ?
C26 C25 C24 124.4(6) . . ?
C30 C25 C24 115.8(6) . . ?
O9 C26 C25 124.3(6) . . ?
O9 C26 C27 118.3(6) . . ?
C25 C26 C27 117.4(6) . . ?
C28 C27 C26 121.6(8) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 119.6(8) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.9(8) . . ?
C30 C29 Br2 120.0(7) . . ?
C28 C29 Br2 119.1(7) . . ?
C29 C30 C25 120.8(8) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
N5 C31 C32 122.2(7) . . ?
N5 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C33 C32 C31 119.7(7) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 119.8(7) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 116.1(7) . . ?
C33 C34 C41 124.3(7) . . ?
C35 C34 C41 119.5(7) . . ?
N5 C35 C34 123.8(6) . . ?
N5 C35 C36 117.7(5) . . ?
C34 C35 C36 118.5(6) . . ?
N6 C36 C37 122.6(6) . . ?
N6 C36 C35 117.1(6) . . ?
C37 C36 C35 120.4(6) . . ?
C36 C37 C42 119.1(7) . . ?
C36 C37 C38 116.4(7) . . ?
C42 C37 C38 124.5(7) . . ?
C39 C38 C37 119.1(7) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 121.5(7) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
N6 C40 C39 122.4(7) . . ?
N6 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C42 C41 C34 122.1(7) . . ?
C42 C41 H41 118.9 . . ?
C34 C41 H41 118.9 . . ?
C41 C42 C37 120.3(8) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
O11 C43 O11' 45.6(14) . . ?
O11 C43 C44 118.7(16) . . ?
O11' C43 C44 109.4(19) . . ?
O11 C43 H43A 107.6 . . ?
O11' C43 H43A 142.0 . . ?
C44 C43 H43A 107.6 . . ?
O11 C43 H43B 107.6 . . ?
O11' C43 H43B 68.9 . . ?
C44 C43 H43B 107.6 . . ?
H43A C43 H43B 107.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O12 C45 O12' 49.1(18) . . ?
O12 C45 C46 115(2) . . ?
O12' C45 C46 111(3) . . ?
O12 C45 H45A 108.4 . . ?
O12' C45 H45A 140.0 . . ?
C46 C45 H45A 108.4 . . ?
O12 C45 H45B 108.4 . . ?
O12' C45 H45B 63.7 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 O4 2.005(4) . ?
Ni1 N1 2.046(5) . ?
Ni1 N2 2.082(5) . ?
Ni1 O5 2.083(4) . ?
Ni1 O1 2.097(4) . ?
Ni1 N3 2.106(5) . ?
Ni2 O9 1.996(4) . ?
Ni2 N4 2.047(5) . ?
Ni2 N6 2.082(5) . ?
Ni2 O6 2.099(4) . ?
Ni2 O10 2.106(4) . ?
Ni2 N5 2.126(5) . ?
Br1 C8 1.908(6) . ?
Br2 C29 1.913(8) . ?
N1 C3 1.279(7) . ?
N1 C2 1.473(7) . ?
N2 C19 1.321(9) . ?
N2 C15 1.351(8) . ?
N3 C10 1.314(8) . ?
N3 C14 1.363(7) . ?
N4 C24 1.283(8) . ?
N4 C23 1.465(8) . ?
N5 C31 1.322(8) . ?
N5 C35 1.343(8) . ?
N6 C40 1.338(8) . ?
N6 C36 1.355(8) . ?
O1 S1 1.461(4) . ?
O2 S1 1.432(5) . ?
O3 S1 1.452(5) . ?
O4 C5 1.293(7) . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8501 . ?
O6 S2 1.454(4) . ?
O7 S2 1.447(5) . ?
O8 S2 1.449(5) . ?
O9 C26 1.308(7) . ?
O10 H10B 0.8500 . ?
O10 H10C 0.8500 . ?
O11 C43 1.28(3) . ?
O11 H11 0.8200 . ?
O12 C45 1.35(4) . ?
O12 H12 0.8200 . ?
O11' C43 1.41(5) . ?
O11' H11' 0.8200 . ?
O12' C45 1.41(5) . ?
O12' H12' 0.8200 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8500 . ?
S1 C1 1.764(7) . ?
S2 C22 1.765(7) . ?
C1 C2 1.542(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.451(8) . ?
C3 H3 0.9300 . ?
C4 C9 1.408(8) . ?
C4 C5 1.417(8) . ?
C5 C6 1.433(8) . ?
C6 C7 1.372(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.350(11) . ?
C11 H11A 0.9300 . ?
C12 C13 1.416(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.385(9) . ?
C13 C20 1.444(11) . ?
C14 C15 1.424(9) . ?
C15 C16 1.394(8) . ?
C16 C17 1.416(11) . ?
C16 C21 1.448(11) . ?
C17 C18 1.319(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.325(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.533(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.439(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.401(9) . ?
C25 C30 1.408(9) . ?
C26 C27 1.412(9) . ?
C27 C28 1.382(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.360(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.397(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.365(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.406(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.407(9) . ?
C34 C41 1.432(11) . ?
C35 C36 1.438(9) . ?
C36 C37 1.421(9) . ?
C37 C42 1.425(10) . ?
C37 C38 1.430(11) . ?
C38 C39 1.336(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.375(10) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.345(12) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.46(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.49(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O9 0.85 1.87 2.705(6) 169.1 .
O5 H5B O11 0.85 1.90 2.746(18) 171.6 .
O5 H5B O11' 0.85 1.98 2.72(2) 145.0 .
O10 H10B O4 0.85 2.19 2.705(6) 118.9 .
O10 H10C O5 0.85 2.53 3.267(6) 145.2 .
O11 H11 O3 0.82 2.04 2.713(16) 138.9 .
O12 H12 O7 0.82 2.05 2.87(3) 173.5 1_456
O11' H11' O3 0.82 2.07 2.81(3) 149.7 .
O12' H12' O7 0.82 2.44 3.16(4) 148.1 1_456
O13 H13A O8 0.85 1.90 2.741(9) 169.8 1_455
O13 H13B O10 0.85 1.99 2.826(7) 169.5 1_455
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139207152
