#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:29:58 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059401.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_7059401
loop_
_publ_author_name
'Ivanova, A. D.'
'Korotaev, E. V.'
'Komarov, V. Yu.'
'Sheludyakova, L. A.'
'Varnek, V. A.'
'Lavrenova, L. G.'
_publ_section_title
;
 Spin-crossover in iron(ii) coordination compounds with
 2,6-bis(benzimidazol-2-yl)pyridine
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5834
_journal_page_last               5840
_journal_paper_doi               10.1039/D0NJ00474J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'2(Br -1), Ni 2(C19 H13 N5) +2, 1.23(H2 O), 3.33(C2 H6 O)'
_chemical_formula_sum            'C44.66 H48.45 Br2 N10 Ni O4.56'
_chemical_formula_weight         1016.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-12 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.5950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.2852(7)
_cell_length_b                   24.0027(8)
_cell_length_c                   19.1159(6)
_cell_measurement_reflns_used    9489
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.23
_cell_volume                     9303.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47241
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.751
_diffrn_reflns_theta_min         1.675
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0695 before and 0.0428 after correction. The Ratio of minimum to maximum transmission is 0.7312. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour
;
 pleochroic brownish green to reddish orange 
;
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       plate
_exptl_crystal_F_000             4167
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         17751
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0849P)²+4.1268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10956
_reflns_number_total             17751
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00474j1.cif
_cod_data_source_block           llg055_150k_fresh
_cod_depositor_comments
;Adding full bibliography for 7059401.cif.

 Adding full bibliography for 7059401.cif.
;
_cod_database_code               7059401
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.841
_shelx_estimated_absorpt_t_min   0.431
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C61S-O6S = C71S-O7S = C81S-O8S = C91S-O9S
 1.45 with sigma of 0.005
 C62S-C61S = C72S-C71S = C82S-C81S = C92S-C91S
 1.5 with sigma of 0.005
 O6S-C62S = O7S-C72S = C82S-O8S = C92S-O9S
 2.36 with sigma of 0.02
3. Rigid bond restraints
 O1S, C11S, C12S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3S, C31S, C32S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C72S) = Uiso(C62S)
Uiso(C61S) = Uiso(C71S)
Uiso(O6S) = Uiso(O7S)
Uiso(O8S) = Uiso(O9S)
Uiso(C81S) = Uiso(C91S)
Uiso(C82S) = Uiso(C92S)
5. Others
 Sof(O6S)=Sof(H6S)=Sof(C61S)=Sof(H61A)=Sof(H61B)=Sof(C62S)=Sof(H62A)=Sof(H62B)=
 Sof(H62C)=FVAR(1)
 Sof(O7S)=Sof(H7S)=Sof(C71S)=Sof(H71A)=Sof(H71B)=Sof(C72S)=Sof(H72A)=Sof(H72B)=
 Sof(H72C)=FVAR(2)
 Sof(O8S)=Sof(H8S)=Sof(C81S)=Sof(H81A)=Sof(H81B)=Sof(C82S)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=FVAR(3)
 Sof(O9S)=Sof(H9S)=Sof(C91S)=Sof(H91A)=Sof(H91B)=Sof(C92S)=Sof(H92A)=Sof(H92B)=
 Sof(H92C)=FVAR(4)
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=FVAR(5)
 Sof(O2W)=Sof(H2WA)=Sof(H2WB)=FVAR(6)
6.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O1S(H1S), O2S(H2S), O3S(H3S),
 O4S(H4S), O5S(H5S), O6S(H6S), O7S(H7S), O8S(H8S), O9S(H9S)
6.b Secondary CH2 refined with riding coordinates:
 C11S(H11A,H11B), C21S(H21A,H21B), C31S(H31A,H31B), C41S(H41A,H41B), C51S(H51A,
 H51B), C61S(H61A,H61B), C71S(H71A,H71B), C81S(H81A,H81B), C91S(H91A,H91B)
6.c Aromatic/amide H refined with riding coordinates:
 N129(H129), N139(H139), N159(H159), N169(H169), C113(H113), C114(H114),
 C115(H115), C124(H124), C125(H125), C126(H126), C127(H127), C134(H134),
 C135(H135), C136(H136), C137(H137), C143(H143), C144(H144), C145(H145),
 C154(H154), C155(H155), C156(H156), C157(H157), C164(H164), C165(H165),
 C166(H166), C167(H167), N229(H229), N239(H239), N259(H259), N269(H269),
 C213(H213), C214(H214), C215(H215), C224(H224), C225(H225), C226(H226),
 C227(H227), C234(H234), C235(H235), C236(H236), C237(H237), C243(H243),
 C244(H244), C245(H245), C254(H254), C255(H255), C256(H256), C257(H257),
 C264(H264), C265(H265), C266(H266), C267(H267)
6.d Idealised Me refined with riding coordinates:
 C12S(H12A,H12B,H12C), C22S(H22A,H22B,H22C), C32S(H32A,H32B,H32C), C42S(H42A,
 H42B,H42C), C52S(H52A,H52B,H52C), C62S(H62A,H62B,H62C), C72S(H72A,H72B,H72C),
 C82S(H82A,H82B,H82C), C92S(H92A,H92B,H92C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 -0.02090(3) 0.01646(2) 0.18211(4) 0.05303(19) Uani 1 1 d . . . . .
Br4 Br -0.50637(3) 0.01514(2) 0.20207(4) 0.05072(18) Uani 1 1 d . . . . .
Br2 Br 0.20794(3) 0.03942(2) 0.31290(3) 0.04489(17) Uani 1 1 d . . . . .
Br3 Br -0.31349(3) -0.01969(2) 0.45213(3) 0.03771(16) Uani 1 1 d . . . . .
Ni1 Ni -0.02307(3) 0.20605(2) 0.43069(3) 0.01206(13) Uani 1 1 d . . . . .
N111 N -0.01882(16) 0.28985(14) 0.44395(17) 0.0143(8) Uani 1 1 d . . . . .
N122 N -0.05064(17) 0.21530(14) 0.53575(17) 0.0161(8) Uani 1 1 d . . . . .
N129 N -0.07718(18) 0.27483(15) 0.61931(17) 0.0196(8) Uani 1 1 d . . . . .
H129 H -0.0834 0.3066 0.6410 0.024 Uiso 1 1 calc R . . . .
N132 N 0.01020(16) 0.23413(14) 0.33362(17) 0.0150(8) Uani 1 1 d . . . . .
N139 N 0.04170(17) 0.30614(14) 0.26954(17) 0.0159(8) Uani 1 1 d . . . . .
H139 H 0.0484 0.3409 0.2568 0.019 Uiso 1 1 calc R . . . .
N141 N -0.03247(17) 0.12269(14) 0.41657(16) 0.0148(8) Uani 1 1 d . . . . .
N152 N -0.12068(17) 0.19851(15) 0.39378(17) 0.0160(8) Uani 1 1 d . . . . .
N159 N -0.19987(17) 0.14222(16) 0.35206(17) 0.0213(9) Uani 1 1 d . . . . .
H159 H -0.2205 0.1113 0.3398 0.026 Uiso 1 1 calc R . . . .
N162 N 0.07082(17) 0.17698(14) 0.45793(17) 0.0150(8) Uani 1 1 d . . . . .
N169 N 0.13619(17) 0.10355(14) 0.47726(17) 0.0189(8) Uani 1 1 d . . . . .
H169 H 0.1493 0.0686 0.4795 0.023 Uiso 1 1 calc R . . . .
C112 C -0.0369(2) 0.31244(17) 0.5049(2) 0.0165(10) Uani 1 1 d . . . . .
C113 C -0.0382(3) 0.36919(19) 0.5145(2) 0.0328(13) Uani 1 1 d . . . . .
H113 H -0.0502 0.3849 0.5579 0.039 Uiso 1 1 calc R . . . .
C114 C -0.0216(3) 0.4023(2) 0.4595(3) 0.0401(14) Uani 1 1 d . . . . .
H114 H -0.0223 0.4416 0.4648 0.048 Uiso 1 1 calc R . . . .
C115 C -0.0039(3) 0.37954(19) 0.3960(2) 0.0305(12) Uani 1 1 d . . . . .
H115 H 0.0069 0.4027 0.3576 0.037 Uiso 1 1 calc R . . . .
C116 C -0.0024(2) 0.32241(18) 0.3904(2) 0.0165(10) Uani 1 1 d . . . . .
C121 C -0.0548(2) 0.26828(18) 0.5547(2) 0.0163(10) Uani 1 1 d . . . . .
C123 C -0.0712(2) 0.18508(18) 0.5928(2) 0.0155(9) Uani 1 1 d . . . . .
C124 C -0.0776(2) 0.12796(19) 0.6022(2) 0.0236(11) Uani 1 1 d . . . . .
H124 H -0.0661 0.1024 0.5666 0.028 Uiso 1 1 calc R . . . .
C125 C -0.1013(2) 0.1098(2) 0.6649(2) 0.0270(11) Uani 1 1 d . . . . .
H125 H -0.1061 0.0710 0.6728 0.032 Uiso 1 1 calc R . . . .
C126 C -0.1184(2) 0.1475(2) 0.7174(2) 0.0282(12) Uani 1 1 d . . . . .
H126 H -0.1341 0.1334 0.7603 0.034 Uiso 1 1 calc R . . . .
C127 C -0.1132(2) 0.2042(2) 0.7088(2) 0.0234(11) Uani 1 1 d . . . . .
H127 H -0.1258 0.2297 0.7441 0.028 Uiso 1 1 calc R . . . .
C128 C -0.0886(2) 0.22213(18) 0.6456(2) 0.0173(10) Uani 1 1 d . . . . .
C131 C 0.0161(2) 0.28890(17) 0.3300(2) 0.0155(9) Uani 1 1 d . . . . .
C133 C 0.0351(2) 0.21395(17) 0.2720(2) 0.0144(9) Uani 1 1 d . . . . .
C134 C 0.0431(2) 0.15969(18) 0.2494(2) 0.0207(10) Uani 1 1 d . . . . .
H134 H 0.0284 0.1291 0.2764 0.025 Uiso 1 1 calc R . . . .
C135 C 0.0732(2) 0.1514(2) 0.1861(2) 0.0264(11) Uani 1 1 d . . . . .
H135 H 0.0805 0.1146 0.1698 0.032 Uiso 1 1 calc R . . . .
C136 C 0.0928(2) 0.1971(2) 0.1461(2) 0.0284(12) Uani 1 1 d . . . . .
H136 H 0.1129 0.1902 0.1026 0.034 Uiso 1 1 calc R . . . .
C137 C 0.0845(2) 0.25108(19) 0.1667(2) 0.0236(11) Uani 1 1 d . . . . .
H137 H 0.0978 0.2815 0.1386 0.028 Uiso 1 1 calc R . . . .
C138 C 0.0553(2) 0.25900(18) 0.2312(2) 0.0164(10) Uani 1 1 d . . . . .
C142 C -0.0898(2) 0.10166(18) 0.3921(2) 0.0179(10) Uani 1 1 d . . . . .
C143 C -0.0970(2) 0.04491(19) 0.3792(2) 0.0250(11) Uani 1 1 d . . . . .
H143 H -0.1375 0.0301 0.3611 0.030 Uiso 1 1 calc R . . . .
C144 C -0.0435(2) 0.01067(19) 0.3935(2) 0.0288(12) Uani 1 1 d . . . . .
H144 H -0.0475 -0.0283 0.3858 0.035 Uiso 1 1 calc R . . . .
C145 C 0.0158(2) 0.03221(18) 0.4190(2) 0.0239(11) Uani 1 1 d . . . . .
H145 H 0.0527 0.0088 0.4286 0.029 Uiso 1 1 calc R . . . .
C146 C 0.0194(2) 0.08907(17) 0.4301(2) 0.0170(10) Uani 1 1 d . . . . .
C151 C -0.1382(2) 0.14626(18) 0.3794(2) 0.0170(10) Uani 1 1 d . . . . .
C153 C -0.1746(2) 0.23090(19) 0.3737(2) 0.0180(10) Uani 1 1 d . . . . .
C154 C -0.1835(2) 0.2882(2) 0.3762(2) 0.0239(11) Uani 1 1 d . . . . .
H154 H -0.1500 0.3121 0.3948 0.029 Uiso 1 1 calc R . . . .
C155 C -0.2432(2) 0.3090(2) 0.3506(2) 0.0275(11) Uani 1 1 d . . . . .
H155 H -0.2510 0.3480 0.3512 0.033 Uiso 1 1 calc R . . . .
C156 C -0.2921(2) 0.2730(2) 0.3237(3) 0.0346(13) Uani 1 1 d . . . . .
H156 H -0.3324 0.2885 0.3062 0.042 Uiso 1 1 calc R . . . .
C157 C -0.2843(2) 0.2165(2) 0.3219(2) 0.0318(12) Uani 1 1 d . . . . .
H157 H -0.3182 0.1927 0.3041 0.038 Uiso 1 1 calc R . . . .
C158 C -0.2245(2) 0.1954(2) 0.3470(2) 0.0219(11) Uani 1 1 d . . . . .
C161 C 0.0760(2) 0.12182(17) 0.4557(2) 0.0166(10) Uani 1 1 d . . . . .
C163 C 0.1315(2) 0.19595(17) 0.4821(2) 0.0130(9) Uani 1 1 d . . . . .
C164 C 0.1546(2) 0.24989(17) 0.4927(2) 0.0166(10) Uani 1 1 d . . . . .
H164 H 0.1272 0.2812 0.4831 0.020 Uiso 1 1 calc R . . . .
C165 C 0.2180(2) 0.25651(19) 0.5174(2) 0.0237(11) Uani 1 1 d . . . . .
H165 H 0.2348 0.2930 0.5252 0.028 Uiso 1 1 calc R . . . .
C166 C 0.2585(2) 0.2106(2) 0.5314(2) 0.0255(11) Uani 1 1 d . . . . .
H166 H 0.3019 0.2168 0.5495 0.031 Uiso 1 1 calc R . . . .
C167 C 0.2380(2) 0.1566(2) 0.5200(2) 0.0240(11) Uani 1 1 d . . . . .
H167 H 0.2663 0.1256 0.5286 0.029 Uiso 1 1 calc R . . . .
C168 C 0.1734(2) 0.15009(17) 0.4951(2) 0.0165(10) Uani 1 1 d . . . . .
Ni2 Ni 0.47670(3) 0.20987(2) 0.42906(3) 0.01253(14) Uani 1 1 d . . . . .
N211 N 0.48110(16) 0.29401(14) 0.44079(18) 0.0163(8) Uani 1 1 d . . . . .
N222 N 0.45028(17) 0.22106(14) 0.53422(17) 0.0162(8) Uani 1 1 d . . . . .
N229 N 0.42071(18) 0.28198(15) 0.61555(18) 0.0203(9) Uani 1 1 d . . . . .
H229 H 0.4128 0.3142 0.6357 0.024 Uiso 1 1 calc R . . . .
N232 N 0.51032(16) 0.23669(14) 0.33111(17) 0.0162(8) Uani 1 1 d . . . . .
N239 N 0.54361(17) 0.30811(14) 0.26658(17) 0.0182(8) Uani 1 1 d . . . . .
H239 H 0.5512 0.3427 0.2539 0.022 Uiso 1 1 calc R . . . .
N241 N 0.46399(17) 0.12648(14) 0.41575(16) 0.0151(8) Uani 1 1 d . . . . .
N252 N 0.37765(16) 0.20389(15) 0.39386(17) 0.0158(8) Uani 1 1 d . . . . .
N259 N 0.29673(17) 0.14889(16) 0.35405(18) 0.0216(9) Uani 1 1 d . . . . .
H259 H 0.2753 0.1183 0.3423 0.026 Uiso 1 1 calc R . . . .
N262 N 0.57056(17) 0.17885(14) 0.45651(17) 0.0150(8) Uani 1 1 d . . . . .
N269 N 0.63221(17) 0.10341(15) 0.47608(18) 0.0215(9) Uani 1 1 d . . . . .
H269 H 0.6436 0.0681 0.4789 0.026 Uiso 1 1 calc R . . . .
C212 C 0.4608(2) 0.31756(18) 0.5002(2) 0.0205(10) Uani 1 1 d . . . . .
C213 C 0.4559(3) 0.3744(2) 0.5075(3) 0.0383(14) Uani 1 1 d . . . . .
H213 H 0.4419 0.3908 0.5498 0.046 Uiso 1 1 calc R . . . .
C214 C 0.4723(3) 0.4067(2) 0.4507(3) 0.0470(16) Uani 1 1 d . . . . .
H214 H 0.4690 0.4461 0.4539 0.056 Uiso 1 1 calc R . . . .
C215 C 0.4933(3) 0.3830(2) 0.3893(3) 0.0366(13) Uani 1 1 d . . . . .
H215 H 0.5047 0.4055 0.3506 0.044 Uiso 1 1 calc R . . . .
C216 C 0.4972(2) 0.32577(18) 0.3860(2) 0.0188(10) Uani 1 1 d . . . . .
C221 C 0.4437(2) 0.27411(18) 0.5513(2) 0.0177(10) Uani 1 1 d . . . . .
C223 C 0.4310(2) 0.19144(18) 0.5925(2) 0.0174(10) Uani 1 1 d . . . . .
C224 C 0.4281(2) 0.13477(19) 0.6045(2) 0.0230(11) Uani 1 1 d . . . . .
H224 H 0.4409 0.1087 0.5700 0.028 Uiso 1 1 calc R . . . .
C225 C 0.4060(2) 0.1176(2) 0.6679(2) 0.0313(12) Uani 1 1 d . . . . .
H225 H 0.4043 0.0789 0.6778 0.038 Uiso 1 1 calc R . . . .
C226 C 0.3860(2) 0.1557(2) 0.7187(2) 0.0310(12) Uani 1 1 d . . . . .
H226 H 0.3707 0.1421 0.7620 0.037 Uiso 1 1 calc R . . . .
C227 C 0.3880(2) 0.2117(2) 0.7075(2) 0.0250(11) Uani 1 1 d . . . . .
H227 H 0.3737 0.2375 0.7417 0.030 Uiso 1 1 calc R . . . .
C228 C 0.4117(2) 0.22938(19) 0.6442(2) 0.0195(10) Uani 1 1 d . . . . .
C231 C 0.5174(2) 0.29132(18) 0.3272(2) 0.0176(10) Uani 1 1 d . . . . .
C233 C 0.5351(2) 0.21603(18) 0.2694(2) 0.0158(10) Uani 1 1 d . . . . .
C234 C 0.5406(2) 0.16120(18) 0.2463(2) 0.0195(10) Uani 1 1 d . . . . .
H234 H 0.5253 0.1308 0.2732 0.023 Uiso 1 1 calc R . . . .
C235 C 0.5696(2) 0.1533(2) 0.1823(2) 0.0253(11) Uani 1 1 d . . . . .
H235 H 0.5753 0.1165 0.1651 0.030 Uiso 1 1 calc R . . . .
C236 C 0.5908(2) 0.1987(2) 0.1423(2) 0.0289(12) Uani 1 1 d . . . . .
H236 H 0.6099 0.1916 0.0984 0.035 Uiso 1 1 calc R . . . .
C237 C 0.5851(2) 0.25277(19) 0.1641(2) 0.0236(11) Uani 1 1 d . . . . .
H237 H 0.6001 0.2831 0.1369 0.028 Uiso 1 1 calc R . . . .
C238 C 0.5562(2) 0.26081(18) 0.2283(2) 0.0184(10) Uani 1 1 d . . . . .
C242 C 0.4059(2) 0.10649(18) 0.3931(2) 0.0169(10) Uani 1 1 d . . . . .
C243 C 0.3962(2) 0.04974(19) 0.3820(2) 0.0233(11) Uani 1 1 d . . . . .
H243 H 0.3548 0.0357 0.3657 0.028 Uiso 1 1 calc R . . . .
C244 C 0.4488(2) 0.01472(19) 0.3956(2) 0.0268(11) Uani 1 1 d . . . . .
H244 H 0.4437 -0.0242 0.3881 0.032 Uiso 1 1 calc R . . . .
C245 C 0.5086(2) 0.03512(18) 0.4198(2) 0.0229(11) Uani 1 1 d . . . . .
H245 H 0.5446 0.0108 0.4296 0.028 Uiso 1 1 calc R . . . .
C246 C 0.5149(2) 0.09193(17) 0.4293(2) 0.0152(9) Uani 1 1 d . . . . .
C251 C 0.3591(2) 0.15180(18) 0.3804(2) 0.0182(10) Uani 1 1 d . . . . .
C253 C 0.3242(2) 0.23710(18) 0.3741(2) 0.0174(10) Uani 1 1 d . . . . .
C254 C 0.3162(2) 0.29396(19) 0.3766(2) 0.0219(10) Uani 1 1 d . . . . .
H254 H 0.3502 0.3175 0.3949 0.026 Uiso 1 1 calc R . . . .
C255 C 0.2573(2) 0.3153(2) 0.3517(2) 0.0303(12) Uani 1 1 d . . . . .
H255 H 0.2506 0.3545 0.3522 0.036 Uiso 1 1 calc R . . . .
C256 C 0.2062(2) 0.2800(2) 0.3251(3) 0.0351(13) Uani 1 1 d . . . . .
H256 H 0.1662 0.2962 0.3078 0.042 Uiso 1 1 calc R . . . .
C257 C 0.2133(2) 0.2239(2) 0.3238(2) 0.0293(12) Uani 1 1 d . . . . .
H257 H 0.1789 0.2003 0.3065 0.035 Uiso 1 1 calc R . . . .
C258 C 0.2730(2) 0.20214(19) 0.3489(2) 0.0211(10) Uani 1 1 d . . . . .
C261 C 0.5731(2) 0.12340(17) 0.4542(2) 0.0150(9) Uani 1 1 d . . . . .
C263 C 0.6318(2) 0.19549(18) 0.4807(2) 0.0155(10) Uani 1 1 d . . . . .
C264 C 0.6577(2) 0.24887(18) 0.4906(2) 0.0199(10) Uani 1 1 d . . . . .
H264 H 0.6321 0.2812 0.4805 0.024 Uiso 1 1 calc R . . . .
C265 C 0.7217(2) 0.2528(2) 0.5156(2) 0.0258(11) Uani 1 1 d . . . . .
H265 H 0.7405 0.2886 0.5236 0.031 Uiso 1 1 calc R . . . .
C266 C 0.7597(2) 0.2052(2) 0.5294(2) 0.0314(12) Uani 1 1 d . . . . .
H266 H 0.8036 0.2098 0.5470 0.038 Uiso 1 1 calc R . . . .
C267 C 0.7362(2) 0.1520(2) 0.5184(2) 0.0272(12) Uani 1 1 d . . . . .
H267 H 0.7625 0.1199 0.5275 0.033 Uiso 1 1 calc R . . . .
C268 C 0.6714(2) 0.14839(19) 0.4932(2) 0.0208(10) Uani 1 1 d . . . . .
O1W O -0.1427(3) 0.4748(2) 0.3278(3) 0.076(2) Uiso 0.854(11) 1 d . . P . .
H1WA H -0.1639 0.4883 0.2927 0.114 Uiso 0.854(11) 1 d R . P . .
H1WB H -0.1041 0.4885 0.3299 0.114 Uiso 0.854(11) 1 d R . P . .
O2W O -0.1846(4) 0.4252(3) 0.4470(4) 0.083(3) Uiso 0.616(11) 1 d . . P . .
H2WA H -0.1845 0.4534 0.4739 0.125 Uiso 0.616(11) 1 d R . P . .
H2WB H -0.1703 0.4376 0.4086 0.125 Uiso 0.616(11) 1 d R . P . .
O3W O -0.17547(15) 0.01077(12) 0.53596(16) 0.0275(8) Uani 1 1 d . . . . .
H3WA H -0.1858 -0.0005 0.5764 0.041 Uiso 1 1 d R . . . .
H3WB H -0.2107 0.0074 0.5112 0.041 Uiso 1 1 d R . . . .
O1S O -0.10975(17) 0.12869(14) 0.18818(18) 0.0391(9) Uani 1 1 d . U . . .
H1S H -0.0812 0.1045 0.1864 0.059 Uiso 1 1 d R . . . .
C11S C -0.1721(3) 0.1046(3) 0.1712(3) 0.0544(16) Uani 1 1 d . U . . .
H11A H -0.1866 0.0814 0.2107 0.065 Uiso 1 1 calc R . . . .
H11B H -0.1684 0.0803 0.1296 0.065 Uiso 1 1 calc R . . . .
C12S C -0.2201(4) 0.1481(3) 0.1567(4) 0.082(2) Uani 1 1 d . U . . .
H12A H -0.2064 0.1700 0.1164 0.123 Uiso 1 1 calc R . . . .
H12B H -0.2230 0.1724 0.1977 0.123 Uiso 1 1 calc R . . . .
H12C H -0.2632 0.1313 0.1464 0.123 Uiso 1 1 calc R . . . .
O2S O 0.08095(16) 0.08714(13) 0.73193(17) 0.0333(8) Uani 1 1 d . . . . .
H2S H 0.0604 0.0634 0.7531 0.050 Uiso 1 1 d R . . . .
C21S C 0.1505(3) 0.0758(2) 0.7394(3) 0.0354(13) Uani 1 1 d . . . . .
H21A H 0.1583 0.0351 0.7380 0.042 Uiso 1 1 calc R . . . .
H21B H 0.1677 0.0901 0.7850 0.042 Uiso 1 1 calc R . . . .
C22S C 0.1851(3) 0.1033(3) 0.6814(3) 0.0503(16) Uani 1 1 d . . . . .
H22A H 0.1687 0.0883 0.6366 0.075 Uiso 1 1 calc R . . . .
H22B H 0.2326 0.0964 0.6865 0.075 Uiso 1 1 calc R . . . .
H22C H 0.1768 0.1435 0.6829 0.075 Uiso 1 1 calc R . . . .
O3S O -0.26485(19) 0.04356(14) 0.31524(17) 0.0397(9) Uani 1 1 d . U . . .
H3S H -0.2755 0.0283 0.3516 0.060 Uiso 1 1 d R . . . .
C31S C -0.3179(4) 0.0430(3) 0.2675(4) 0.080(2) Uani 1 1 d . U . . .
H31A H -0.3195 0.0795 0.2435 0.096 Uiso 1 1 calc R . . . .
H31B H -0.3589 0.0395 0.2941 0.096 Uiso 1 1 calc R . . . .
C32S C -0.3183(4) -0.0019(3) 0.2124(4) 0.091(3) Uani 1 1 d . U . . .
H32A H -0.3558 0.0039 0.1797 0.137 Uiso 1 1 calc R . . . .
H32B H -0.3224 -0.0385 0.2348 0.137 Uiso 1 1 calc R . . . .
H32C H -0.2772 -0.0004 0.1868 0.137 Uiso 1 1 calc R . . . .
O4S O 0.39310(19) 0.11912(16) 0.1792(2) 0.0548(12) Uani 1 1 d . . . . .
H4S H 0.4209 0.0948 0.1861 0.082 Uiso 1 1 d R . . . .
C41S C 0.3308(3) 0.0952(2) 0.1783(3) 0.0435(14) Uani 1 1 d . . . . .
H41A H 0.3226 0.0781 0.2244 0.052 Uiso 1 1 calc R . . . .
H41B H 0.3283 0.0654 0.1425 0.052 Uiso 1 1 calc R . . . .
C42S C 0.2797(3) 0.1379(3) 0.1625(3) 0.0628(19) Uani 1 1 d . . . . .
H42A H 0.2861 0.1530 0.1155 0.094 Uiso 1 1 calc R . . . .
H42B H 0.2835 0.1681 0.1969 0.094 Uiso 1 1 calc R . . . .
H42C H 0.2359 0.1210 0.1646 0.094 Uiso 1 1 calc R . . . .
O5S O -0.41771(17) 0.41287(13) 0.22787(17) 0.0354(9) Uani 1 1 d . . . . .
H5S H -0.4403 0.4367 0.2464 0.053 Uiso 1 1 d R . . . .
C51S C -0.3486(3) 0.4249(2) 0.2417(3) 0.0399(14) Uani 1 1 d . . . . .
H51A H -0.3349 0.4105 0.2884 0.048 Uiso 1 1 calc R . . . .
H51B H -0.3412 0.4656 0.2412 0.048 Uiso 1 1 calc R . . . .
C52S C -0.3091(3) 0.3980(3) 0.1869(3) 0.0557(17) Uani 1 1 d . . . . .
H52A H -0.3235 0.4119 0.1408 0.083 Uiso 1 1 calc R . . . .
H52B H -0.3154 0.3575 0.1887 0.083 Uiso 1 1 calc R . . . .
H52C H -0.2623 0.4067 0.1951 0.083 Uiso 1 1 calc R . . . .
O6S O 0.1112(5) 0.4974(4) 0.4587(6) 0.092(3) Uiso 0.583(10) 1 d D . P A 1
H6S H 0.0904 0.5029 0.4219 0.138 Uiso 0.583(10) 1 d R . P A 1
C61S C 0.1560(5) 0.4507(4) 0.4483(5) 0.061(3) Uiso 0.583(10) 1 d D . P A 1
H61A H 0.2000 0.4647 0.4355 0.074 Uiso 0.583(10) 1 calc R . P A 1
H61B H 0.1388 0.4265 0.4101 0.074 Uiso 0.583(10) 1 calc R . P A 1
C62S C 0.1612(7) 0.4187(5) 0.5150(6) 0.085(4) Uiso 0.583(10) 1 d D . P A 1
H62A H 0.1264 0.3904 0.5156 0.128 Uiso 0.583(10) 1 calc R . P A 1
H62B H 0.1563 0.4441 0.5546 0.128 Uiso 0.583(10) 1 calc R . P A 1
H62C H 0.2045 0.4005 0.5186 0.128 Uiso 0.583(10) 1 calc R . P A 1
O7S O 0.1365(16) 0.5064(10) 0.4577(15) 0.092(3) Uiso 0.209(9) 1 d D . P B 2
H7S H 0.1077 0.5021 0.4273 0.138 Uiso 0.209(9) 1 d R . P B 2
C71S C 0.1411(16) 0.4605(10) 0.5073(12) 0.061(3) Uiso 0.209(9) 1 d D . P B 2
H71A H 0.0967 0.4485 0.5215 0.074 Uiso 0.209(9) 1 calc R . P B 2
H71B H 0.1673 0.4712 0.5496 0.074 Uiso 0.209(9) 1 calc R . P B 2
C72S C 0.1748(18) 0.4155(11) 0.4676(18) 0.085(4) Uiso 0.209(9) 1 d D . P B 2
H72A H 0.1601 0.4168 0.4184 0.128 Uiso 0.209(9) 1 calc R . P B 2
H72B H 0.1636 0.3791 0.4875 0.128 Uiso 0.209(9) 1 calc R . P B 2
H72C H 0.2226 0.4210 0.4711 0.128 Uiso 0.209(9) 1 calc R . P B 2
O8S O -0.3079(7) 0.3912(5) 0.4983(7) 0.126(4) Uiso 0.508(8) 1 d D . P C 1
H8S H -0.2718 0.4026 0.4862 0.190 Uiso 0.508(8) 1 d R . P C 1
C81S C -0.3500(9) 0.4375(7) 0.5167(7) 0.109(6) Uiso 0.508(8) 1 d D . P C 1
H81A H -0.3288 0.4612 0.5533 0.131 Uiso 0.508(8) 1 calc R . P C 1
H81B H -0.3931 0.4242 0.5334 0.131 Uiso 0.508(8) 1 calc R . P C 1
C82S C -0.3580(9) 0.4685(6) 0.4483(7) 0.087(5) Uiso 0.508(8) 1 d D . P C 1
H82A H -0.3821 0.4452 0.4142 0.130 Uiso 0.508(8) 1 calc R . P C 1
H82B H -0.3144 0.4775 0.4305 0.130 Uiso 0.508(8) 1 calc R . P C 1
H82C H -0.3826 0.5030 0.4557 0.130 Uiso 0.508(8) 1 calc R . P C 1
O9S O -0.3467(9) 0.4157(7) 0.4664(10) 0.126(4) Uiso 0.359(8) 1 d D . P D 2
H9S H -0.3094 0.4080 0.4540 0.190 Uiso 0.359(8) 1 d R . P D 2
C91S C -0.3498(11) 0.4755(8) 0.4816(15) 0.109(6) Uiso 0.359(8) 1 d D . P D 2
H91A H -0.3100 0.4946 0.4648 0.131 Uiso 0.359(8) 1 calc R . P D 2
H91B H -0.3528 0.4818 0.5325 0.131 Uiso 0.359(8) 1 calc R . P D 2
C92S C -0.4105(10) 0.4969(8) 0.4438(11) 0.087(5) Uiso 0.359(8) 1 d D . P D 2
H92A H -0.4223 0.4718 0.4050 0.130 Uiso 0.359(8) 1 calc R . P D 2
H92B H -0.4017 0.5342 0.4253 0.130 Uiso 0.359(8) 1 calc R . P D 2
H92C H -0.4469 0.4988 0.4762 0.130 Uiso 0.359(8) 1 calc R . P D 2
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'
Br Br -0.2901 2.4595 '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
N111 Ni1 N122 77.78(13) . . ?
N111 Ni1 N132 77.22(13) . . ?
N111 Ni1 N152 99.46(13) . . ?
N111 Ni1 N162 105.42(13) . . ?
N132 Ni1 N122 154.89(13) . . ?
N141 Ni1 N111 177.01(13) . . ?
N141 Ni1 N122 101.77(13) . . ?
N141 Ni1 N132 103.31(13) . . ?
N141 Ni1 N152 77.59(13) . . ?
N141 Ni1 N162 77.55(13) . . ?
N152 Ni1 N122 93.24(13) . . ?
N152 Ni1 N132 93.11(13) . . ?
N162 Ni1 N122 93.56(13) . . ?
N162 Ni1 N132 90.82(13) . . ?
N162 Ni1 N152 155.07(14) . . ?
C112 N111 Ni1 119.8(3) . . ?
C116 N111 Ni1 119.6(3) . . ?
C116 N111 C112 120.5(4) . . ?
C121 N122 Ni1 112.4(3) . . ?
C121 N122 C123 105.3(3) . . ?
C123 N122 Ni1 142.0(3) . . ?
C121 N129 C128 107.0(3) . . ?
C131 N132 Ni1 113.3(3) . . ?
C131 N132 C133 105.6(3) . . ?
C133 N132 Ni1 140.7(3) . . ?
C131 N139 C138 107.0(3) . . ?
C142 N141 Ni1 119.7(3) . . ?
C142 N141 C146 120.5(4) . . ?
C146 N141 Ni1 119.8(3) . . ?
C151 N152 Ni1 113.3(3) . . ?
C151 N152 C153 105.5(3) . . ?
C153 N152 Ni1 141.0(3) . . ?
C151 N159 C158 107.0(4) . . ?
C161 N162 Ni1 113.5(3) . . ?
C161 N162 C163 105.6(3) . . ?
C163 N162 Ni1 140.8(3) . . ?
C161 N169 C168 107.1(3) . . ?
N111 C112 C113 121.5(4) . . ?
N111 C112 C121 110.3(4) . . ?
C113 C112 C121 128.2(4) . . ?
C114 C113 C112 117.8(4) . . ?
C113 C114 C115 121.3(5) . . ?
C116 C115 C114 117.8(4) . . ?
N111 C116 C115 121.1(4) . . ?
N111 C116 C131 110.9(4) . . ?
C115 C116 C131 128.0(4) . . ?
N122 C121 N129 113.0(4) . . ?
N122 C121 C112 119.5(4) . . ?
N129 C121 C112 127.4(4) . . ?
N122 C123 C124 130.6(4) . . ?
N122 C123 C128 108.9(4) . . ?
C124 C123 C128 120.6(4) . . ?
C125 C124 C123 117.5(4) . . ?
C124 C125 C126 121.3(4) . . ?
C127 C126 C125 122.1(4) . . ?
C126 C127 C128 116.1(4) . . ?
N129 C128 C123 105.7(4) . . ?
N129 C128 C127 131.9(4) . . ?
C127 C128 C123 122.4(4) . . ?
N132 C131 N139 112.8(4) . . ?
N132 C131 C116 118.7(4) . . ?
N139 C131 C116 128.4(4) . . ?
N132 C133 C134 130.1(4) . . ?
N132 C133 C138 108.8(4) . . ?
C134 C133 C138 121.0(4) . . ?
C133 C134 C135 117.8(4) . . ?
C134 C135 C136 120.2(4) . . ?
C137 C136 C135 123.1(4) . . ?
C136 C137 C138 116.2(4) . . ?
N139 C138 C133 105.8(4) . . ?
N139 C138 C137 132.6(4) . . ?
C137 C138 C133 121.6(4) . . ?
N141 C142 C143 121.1(4) . . ?
N141 C142 C151 110.6(4) . . ?
C143 C142 C151 128.2(4) . . ?
C144 C143 C142 118.0(4) . . ?
C143 C144 C145 121.1(4) . . ?
C146 C145 C144 117.6(4) . . ?
N141 C146 C145 121.7(4) . . ?
N141 C146 C161 110.1(4) . . ?
C145 C146 C161 128.2(4) . . ?
N152 C151 N159 112.8(4) . . ?
N152 C151 C142 118.7(4) . . ?
N159 C151 C142 128.4(4) . . ?
N152 C153 C154 130.3(4) . . ?
N152 C153 C158 108.3(4) . . ?
C154 C153 C158 121.3(4) . . ?
C155 C154 C153 117.2(4) . . ?
C154 C155 C156 120.7(5) . . ?
C157 C156 C155 122.6(5) . . ?
C156 C157 C158 117.0(5) . . ?
N159 C158 C153 106.3(4) . . ?
N159 C158 C157 132.6(4) . . ?
C157 C158 C153 121.1(4) . . ?
N162 C161 N169 112.7(4) . . ?
N162 C161 C146 118.9(4) . . ?
N169 C161 C146 128.4(4) . . ?
N162 C163 C164 130.6(4) . . ?
N162 C163 C168 109.2(4) . . ?
C164 C163 C168 120.2(4) . . ?
C165 C164 C163 118.0(4) . . ?
C164 C165 C166 121.1(4) . . ?
C167 C166 C165 122.7(4) . . ?
C166 C167 C168 115.9(4) . . ?
N169 C168 C163 105.4(3) . . ?
N169 C168 C167 132.5(4) . . ?
C167 C168 C163 122.1(4) . . ?
N211 Ni2 N222 77.31(14) . . ?
N211 Ni2 N232 77.33(14) . . ?
N211 Ni2 N252 98.14(13) . . ?
N211 Ni2 N262 106.75(13) . . ?
N232 Ni2 N222 154.46(14) . . ?
N241 Ni2 N211 175.17(14) . . ?
N241 Ni2 N222 102.11(13) . . ?
N241 Ni2 N232 103.42(13) . . ?
N241 Ni2 N252 77.07(13) . . ?
N241 Ni2 N262 78.05(13) . . ?
N252 Ni2 N222 92.74(13) . . ?
N252 Ni2 N232 93.80(13) . . ?
N262 Ni2 N222 93.42(13) . . ?
N262 Ni2 N232 90.96(13) . . ?
N262 Ni2 N252 155.10(14) . . ?
C212 N211 Ni2 119.8(3) . . ?
C216 N211 Ni2 119.3(3) . . ?
C216 N211 C212 120.5(4) . . ?
C221 N222 Ni2 112.8(3) . . ?
C221 N222 C223 105.3(4) . . ?
C223 N222 Ni2 141.6(3) . . ?
C221 N229 C228 106.6(3) . . ?
C231 N232 Ni2 113.0(3) . . ?
C231 N232 C233 105.3(4) . . ?
C233 N232 Ni2 141.2(3) . . ?
C231 N239 C238 107.0(3) . . ?
C242 N241 Ni2 120.2(3) . . ?
C242 N241 C246 120.5(4) . . ?
C246 N241 Ni2 119.3(3) . . ?
C251 N252 Ni2 112.9(3) . . ?
C251 N252 C253 105.8(3) . . ?
C253 N252 Ni2 141.1(3) . . ?
C251 N259 C258 107.6(4) . . ?
C261 N262 Ni2 112.5(3) . . ?
C261 N262 C263 105.4(3) . . ?
C263 N262 Ni2 142.0(3) . . ?
C261 N269 C268 107.3(4) . . ?
N211 C212 C213 121.8(4) . . ?
N211 C212 C221 110.2(4) . . ?
C213 C212 C221 127.9(4) . . ?
C212 C213 C214 117.2(5) . . ?
C213 C214 C215 121.5(5) . . ?
C216 C215 C214 118.0(5) . . ?
N211 C216 C215 121.0(4) . . ?
N211 C216 C231 111.0(4) . . ?
C215 C216 C231 128.0(4) . . ?
N222 C221 N229 113.7(4) . . ?
N222 C221 C212 119.3(4) . . ?
N229 C221 C212 126.9(4) . . ?
N222 C223 C228 108.8(4) . . ?
C224 C223 N222 130.8(4) . . ?
C224 C223 C228 120.4(4) . . ?
C225 C224 C223 117.4(4) . . ?
C224 C225 C226 121.8(5) . . ?
C227 C226 C225 121.6(5) . . ?
C226 C227 C228 116.9(4) . . ?
N229 C228 C223 105.6(4) . . ?
C227 C228 N229 132.5(4) . . ?
C227 C228 C223 121.9(4) . . ?
N232 C231 N239 113.0(4) . . ?
N232 C231 C216 118.9(4) . . ?
N239 C231 C216 128.1(4) . . ?
N232 C233 C234 129.9(4) . . ?
N232 C233 C238 109.0(4) . . ?
C234 C233 C238 121.1(4) . . ?
C235 C234 C233 116.7(4) . . ?
C234 C235 C236 121.1(4) . . ?
C237 C236 C235 122.7(4) . . ?
C236 C237 C238 116.3(4) . . ?
N239 C238 C233 105.6(4) . . ?
N239 C238 C237 132.3(4) . . ?
C237 C238 C233 122.1(4) . . ?
N241 C242 C243 121.4(4) . . ?
N241 C242 C251 110.5(4) . . ?
C243 C242 C251 128.0(4) . . ?
C244 C243 C242 117.6(4) . . ?
C245 C244 C243 121.1(4) . . ?
C244 C245 C246 118.2(4) . . ?
N241 C246 C245 121.1(4) . . ?
N241 C246 C261 110.6(4) . . ?
C245 C246 C261 128.4(4) . . ?
N252 C251 N259 112.2(4) . . ?
N252 C251 C242 119.3(4) . . ?
N259 C251 C242 128.4(4) . . ?
N252 C253 C258 108.3(4) . . ?
C254 C253 N252 130.6(4) . . ?
C254 C253 C258 121.1(4) . . ?
C255 C254 C253 117.4(4) . . ?
C254 C255 C256 121.3(5) . . ?
C257 C256 C255 121.5(4) . . ?
C256 C257 C258 117.2(4) . . ?
N259 C258 C253 106.1(4) . . ?
N259 C258 C257 132.5(4) . . ?
C257 C258 C253 121.4(4) . . ?
N262 C261 N269 112.4(4) . . ?
N262 C261 C246 119.5(4) . . ?
N269 C261 C246 128.1(4) . . ?
N262 C263 C264 130.3(4) . . ?
N262 C263 C268 109.4(4) . . ?
C264 C263 C268 120.3(4) . . ?
C265 C264 C263 117.3(4) . . ?
C264 C265 C266 121.3(4) . . ?
C267 C266 C265 122.8(4) . . ?
C266 C267 C268 115.5(4) . . ?
N269 C268 C263 105.5(4) . . ?
N269 C268 C267 131.8(4) . . ?
C267 C268 C263 122.7(4) . . ?
O1S C11S C12S 109.9(5) . . ?
O2S C21S C22S 108.9(4) . . ?
O3S C31S C32S 117.1(6) . . ?
O4S C41S C42S 110.3(5) . . ?
O5S C51S C52S 108.9(4) . . ?
O6S C61S C62S 108.1(8) . . ?
O7S C71S C72S 103.8(12) . . ?
O8S C81S C82S 102.5(9) . . ?
O9S C91S C92S 106.3(11) . . ?
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 N111 2.029(3) . ?
Ni1 N122 2.111(3) . ?
Ni1 N132 2.103(3) . ?
Ni1 N141 2.027(3) . ?
Ni1 N152 2.091(3) . ?
Ni1 N162 2.081(3) . ?
N111 C112 1.345(5) . ?
N111 C116 1.338(5) . ?
N122 C121 1.326(5) . ?
N122 C123 1.384(5) . ?
N129 C121 1.337(5) . ?
N129 C128 1.383(5) . ?
N132 C131 1.322(5) . ?
N132 C133 1.383(5) . ?
N139 C131 1.346(5) . ?
N139 C138 1.380(5) . ?
N141 C142 1.341(5) . ?
N141 C146 1.345(5) . ?
N152 C151 1.330(5) . ?
N152 C153 1.388(5) . ?
N159 C151 1.346(5) . ?
N159 C158 1.373(6) . ?
N162 C161 1.329(5) . ?
N162 C163 1.380(5) . ?
N169 C161 1.351(5) . ?
N169 C168 1.385(5) . ?
C112 C113 1.375(6) . ?
C112 C121 1.477(6) . ?
C113 C114 1.367(7) . ?
C114 C115 1.387(7) . ?
C115 C116 1.376(6) . ?
C116 C131 1.463(6) . ?
C123 C124 1.389(6) . ?
C123 C128 1.398(6) . ?
C124 C125 1.374(6) . ?
C125 C126 1.403(7) . ?
C126 C127 1.375(6) . ?
C127 C128 1.389(6) . ?
C133 C134 1.383(6) . ?
C133 C138 1.401(6) . ?
C134 C135 1.385(6) . ?
C135 C136 1.402(6) . ?
C136 C137 1.366(6) . ?
C137 C138 1.397(6) . ?
C142 C143 1.391(6) . ?
C142 C151 1.467(6) . ?
C143 C144 1.383(6) . ?
C144 C145 1.385(6) . ?
C145 C146 1.383(6) . ?
C146 C161 1.465(6) . ?
C153 C154 1.388(6) . ?
C153 C158 1.408(6) . ?
C154 C155 1.387(6) . ?
C155 C156 1.403(7) . ?
C156 C157 1.366(7) . ?
C157 C158 1.388(6) . ?
C163 C164 1.390(6) . ?
C163 C168 1.408(6) . ?
C164 C165 1.366(6) . ?
C165 C166 1.396(6) . ?
C166 C167 1.377(6) . ?
C167 C168 1.390(6) . ?
Ni2 N211 2.034(3) . ?
Ni2 N222 2.112(3) . ?
Ni2 N232 2.111(3) . ?
Ni2 N241 2.033(3) . ?
Ni2 N252 2.106(3) . ?
Ni2 N262 2.097(3) . ?
N211 C212 1.344(5) . ?
N211 C216 1.342(5) . ?
N222 C221 1.322(5) . ?
N222 C223 1.386(5) . ?
N229 C221 1.340(5) . ?
N229 C228 1.391(6) . ?
N232 C231 1.321(5) . ?
N232 C233 1.386(5) . ?
N239 C231 1.349(5) . ?
N239 C238 1.379(5) . ?
N241 C242 1.333(5) . ?
N241 C246 1.344(5) . ?
N252 C251 1.329(5) . ?
N252 C253 1.390(5) . ?
N259 C251 1.350(5) . ?
N259 C258 1.369(6) . ?
N262 C261 1.333(5) . ?
N262 C263 1.373(5) . ?
N269 C261 1.347(5) . ?
N269 C268 1.375(6) . ?
C212 C213 1.376(6) . ?
C212 C221 1.476(6) . ?
C213 C214 1.382(7) . ?
C214 C215 1.382(7) . ?
C215 C216 1.377(6) . ?
C216 C231 1.464(6) . ?
C223 C224 1.381(6) . ?
C223 C228 1.408(6) . ?
C224 C225 1.367(6) . ?
C225 C226 1.401(7) . ?
C226 C227 1.364(7) . ?
C227 C228 1.381(6) . ?
C233 C234 1.394(6) . ?
C233 C238 1.406(6) . ?
C234 C235 1.386(6) . ?
C235 C236 1.407(6) . ?
C236 C237 1.368(7) . ?
C237 C238 1.387(6) . ?
C242 C243 1.392(6) . ?
C242 C251 1.460(6) . ?
C243 C244 1.377(6) . ?
C244 C245 1.376(6) . ?
C245 C246 1.381(6) . ?
C246 C261 1.470(6) . ?
C253 C254 1.375(6) . ?
C253 C258 1.409(6) . ?
C254 C255 1.374(6) . ?
C255 C256 1.422(7) . ?
C256 C257 1.356(7) . ?
C257 C258 1.392(6) . ?
C263 C264 1.396(6) . ?
C263 C268 1.403(6) . ?
C264 C265 1.374(6) . ?
C265 C266 1.399(7) . ?
C266 C267 1.378(7) . ?
C267 C268 1.390(6) . ?
O1S C11S 1.420(6) . ?
C11S C12S 1.449(9) . ?
O2S C21S 1.440(6) . ?
C21S C22S 1.484(7) . ?
O3S C31S 1.391(8) . ?
C31S C32S 1.508(10) . ?
O4S C41S 1.388(6) . ?
C41S C42S 1.483(8) . ?
O5S C51S 1.448(6) . ?
C51S C52S 1.483(7) . ?
O6S C61S 1.458(5) . ?
C61S C62S 1.490(5) . ?
O7S C71S 1.454(5) . ?
C71S C72S 1.497(5) . ?
O8S C81S 1.451(5) . ?
C81S C82S 1.511(5) . ?
O9S C91S 1.465(5) . ?
C91S C92S 1.500(5) . ?
