#------------------------------------------------------------------------------
#$Date: 2022-09-21 10:35:47 +0300 (Wed, 21 Sep 2022) $
#$Revision: 278024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/58/8105810.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_8105810
loop_
_publ_author_name
'Han, Min-Le'
_publ_section_title
;
 Crystal structure of
 diaqua-bis(3-carboxy-5-bromoisophthalato-\kO)-bis(1-(3-(1H-benzo[d]imidazol-1-yl)propyl)-1H-benzo[d]imidazol-3-ium-\kN)nickel(II)
 bis(3-carboxy-5-bromoisophthalate), C66H54Br4N8NiO18
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              655
_journal_page_last               657
_journal_paper_doi               10.1515/ncrs-2019-0006
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C50 H46 Br2 N8 Ni O10, 2(C8 H4 Br O4)'
_chemical_formula_sum            'C66 H54 Br4 N8 Ni O18'
_chemical_formula_weight         1625.52
_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   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                119.6080(10)
_cell_angle_beta                 95.3650(10)
_cell_angle_gamma                99.2490(10)
_cell_formula_units_Z            1
_cell_length_a                   8.821(2)
_cell_length_b                   14.6587(14)
_cell_length_c                   14.8211(14)
_cell_measurement_reflns_used    4142
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.347
_cell_measurement_theta_min      2.389
_cell_volume                     1610.8(4)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_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      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12096
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.388
_exptl_absorpt_coefficient_mu    2.862
_exptl_absorpt_correction_T_max  0.6574
_exptl_absorpt_correction_T_min  0.5466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.973
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0327P)²+1.3576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4696
_reflns_number_total             5952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncrs-2019-0006_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        1610.8(5)
_cod_database_code               8105810
_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   0.657
_shelx_estimated_absorpt_t_min   0.547
_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 O(H) groups, All O(H,H) groups
2.a Fixed occupancy and ADP/Uiso:
 H9A, H9B
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C3(H3A), C5(H5), C7(H7), C11(H11), C13(H13), C15(H15), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C28(H28), C31(H31), C32(H32), C33(H33),
  C34(H34)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7A)
;
_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
Ni1 Ni 0.5000 0.5000 0.5000 0.01879(11) Uani 1 2 d S T P . .
Br1 Br 0.21628(5) -0.08212(3) 0.48928(3) 0.05615(13) Uani 1 1 d . . . . .
Br2 Br 0.83531(6) 0.35946(3) -0.21832(3) 0.07051(15) Uani 1 1 d . . . . .
O1 O 0.4208(2) 0.33964(13) 0.45357(14) 0.0241(4) Uani 1 1 d . . . . .
O2 O 0.4037(2) 0.34876(15) 0.60684(15) 0.0345(5) Uani 1 1 d . . . . .
O3 O 0.4842(3) -0.13522(16) 0.16131(18) 0.0485(6) Uani 1 1 d . . . . .
H3 H 0.5205 -0.1562 0.1074 0.073 Uiso 1 1 calc GR . . . .
O4 O 0.5511(3) 0.02395(16) 0.17278(17) 0.0439(6) Uani 1 1 d . . . . .
O5 O 0.6002(3) 0.80249(16) -0.00745(16) 0.0411(5) Uani 1 1 d . . . . .
O6 O 0.6833(2) 0.72421(15) -0.15767(15) 0.0344(5) Uani 1 1 d . . . . .
O7 O 0.6486(4) 0.66136(19) 0.22881(18) 0.0587(7) Uani 1 1 d . . . . .
H7A H 0.6273 0.6570 0.2795 0.088 Uiso 1 1 calc GR . . . .
O8 O 0.6868(3) 0.49615(19) 0.17172(19) 0.0515(6) Uani 1 1 d . . . . .
O9 O 0.5448(2) 0.44261(17) 0.34600(15) 0.0272(4) Uani 1 1 d . . . . .
H9A H 0.555(4) 0.497(3) 0.342(3) 0.041 Uiso 1 1 d . . . . .
H9B H 0.483(4) 0.400(3) 0.298(3) 0.041 Uiso 1 1 d . . . . .
N1 N 0.2722(2) 0.50215(17) 0.45223(17) 0.0232(5) Uani 1 1 d . . . . .
N2 N 0.0443(2) 0.45307(17) 0.34232(16) 0.0238(5) Uani 1 1 d . . . . .
N3 N -0.2107(3) 0.11047(18) 0.00990(18) 0.0302(5) Uani 1 1 d . . . . .
N4 N -0.2281(3) -0.06227(19) -0.08787(19) 0.0334(6) Uani 1 1 d . . . . .
H4 H -0.2529 -0.1304 -0.1111 0.040 Uiso 1 1 calc R . . . .
C1 C 0.4040(3) 0.2979(2) 0.5095(2) 0.0232(6) Uani 1 1 d . . . . .
C2 C 0.3847(3) 0.1765(2) 0.4524(2) 0.0243(6) Uani 1 1 d . . . . .
C3 C 0.4320(3) 0.1251(2) 0.3564(2) 0.0248(6) Uani 1 1 d . . . . .
H3A H 0.4671 0.1648 0.3260 0.030 Uiso 1 1 calc R . . . .
C4 C 0.4279(3) 0.0156(2) 0.3048(2) 0.0267(6) Uani 1 1 d . . . . .
C5 C 0.3653(3) -0.0459(2) 0.3456(2) 0.0322(7) Uani 1 1 d . . . . .
H5 H 0.3599 -0.1197 0.3111 0.039 Uiso 1 1 calc R . . . .
C6 C 0.3114(4) 0.0049(2) 0.4386(2) 0.0335(7) Uani 1 1 d . . . . .
C7 C 0.3233(3) 0.1152(2) 0.4943(2) 0.0303(6) Uani 1 1 d . . . . .
H7 H 0.2910 0.1479 0.5587 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4946(3) -0.0308(2) 0.2067(2) 0.0296(6) Uani 1 1 d . . . . .
C9 C 0.6510(3) 0.7278(2) -0.0747(2) 0.0276(6) Uani 1 1 d . . . . .
C10 C 0.6820(3) 0.6398(2) -0.0559(2) 0.0265(6) Uani 1 1 d . . . . .
C11 C 0.7328(4) 0.5540(2) -0.1322(2) 0.0331(7) Uani 1 1 d . . . . .
H11 H 0.7445 0.5495 -0.1959 0.040 Uiso 1 1 calc R . . . .
C12 C 0.7659(4) 0.4755(2) -0.1126(3) 0.0387(7) Uani 1 1 d . . . . .
C13 C 0.7491(4) 0.4802(3) -0.0192(3) 0.0402(8) Uani 1 1 d . . . . .
H13 H 0.7714 0.4267 -0.0073 0.048 Uiso 1 1 calc R . . . .
C14 C 0.6984(3) 0.5659(2) 0.0572(2) 0.0334(7) Uani 1 1 d . . . . .
C15 C 0.6642(3) 0.6451(2) 0.0384(2) 0.0301(6) Uani 1 1 d . . . . .
H15 H 0.6292 0.7020 0.0894 0.036 Uiso 1 1 calc R . . . .
C16 C 0.6784(4) 0.5699(3) 0.1582(3) 0.0380(7) Uani 1 1 d . . . . .
C18 C 0.1978(3) 0.5874(2) 0.4923(2) 0.0222(6) Uani 1 1 d . . . . .
C19 C 0.2422(3) 0.6886(2) 0.5843(2) 0.0272(6) Uani 1 1 d . . . . .
H19 H 0.3338 0.7085 0.6330 0.033 Uiso 1 1 calc R . . . .
C20 C 0.1457(3) 0.7586(2) 0.6011(2) 0.0306(7) Uani 1 1 d . . . . .
H20 H 0.1743 0.8275 0.6614 0.037 Uiso 1 1 calc R . . . .
C21 C 0.0061(3) 0.7283(2) 0.5295(2) 0.0325(7) Uani 1 1 d . . . . .
H21 H -0.0554 0.7779 0.5429 0.039 Uiso 1 1 calc R . . . .
C22 C -0.0428(3) 0.6274(2) 0.4399(2) 0.0278(6) Uani 1 1 d . . . . .
H22 H -0.1368 0.6068 0.3931 0.033 Uiso 1 1 calc R . . . .
C23 C 0.0559(3) 0.5574(2) 0.4227(2) 0.0232(6) Uani 1 1 d . . . . .
C24 C 0.1755(3) 0.4251(2) 0.3642(2) 0.0243(6) Uani 1 1 d . . . . .
H24 H 0.1956 0.3579 0.3212 0.029 Uiso 1 1 calc R . . . .
C25 C -0.0885(3) 0.3914(2) 0.2526(2) 0.0302(6) Uani 1 1 d . . . . .
H25A H -0.0933 0.4277 0.2130 0.036 Uiso 1 1 calc R . . . .
H25B H -0.1847 0.3901 0.2792 0.036 Uiso 1 1 calc R . . . .
C26 C -0.0784(3) 0.2766(2) 0.1787(2) 0.0301(6) Uani 1 1 d . . . . .
H26A H -0.0629 0.2417 0.2188 0.036 Uiso 1 1 calc R . . . .
H26B H 0.0104 0.2769 0.1449 0.036 Uiso 1 1 calc R . . . .
C27 C -0.2281(3) 0.2146(2) 0.0952(2) 0.0334(7) Uani 1 1 d . . . . .
H27A H -0.3131 0.2021 0.1278 0.040 Uiso 1 1 calc R . . . .
H27B H -0.2548 0.2573 0.0656 0.040 Uiso 1 1 calc R . . . .
C28 C -0.2682(3) 0.0136(2) -0.0042(2) 0.0332(7) Uani 1 1 d . . . . .
H28 H -0.3281 0.0011 0.0388 0.040 Uiso 1 1 calc R . . . .
C29 C -0.1280(3) 0.0966(2) -0.0697(2) 0.0291(6) Uani 1 1 d . . . . .
C30 C -0.1396(3) -0.0138(2) -0.1319(2) 0.0293(6) Uani 1 1 d . . . . .
C31 C -0.0724(4) -0.0564(3) -0.2209(2) 0.0382(7) Uani 1 1 d . . . . .
H31 H -0.0794 -0.1301 -0.2625 0.046 Uiso 1 1 calc R . . . .
C32 C 0.0051(4) 0.0160(3) -0.2445(3) 0.0460(8) Uani 1 1 d . . . . .
H32 H 0.0518 -0.0094 -0.3033 0.055 Uiso 1 1 calc R . . . .
C33 C 0.0155(4) 0.1267(3) -0.1824(3) 0.0473(8) Uani 1 1 d . . . . .
H33 H 0.0683 0.1728 -0.2014 0.057 Uiso 1 1 calc R . . . .
C34 C -0.0499(4) 0.1695(2) -0.0941(2) 0.0395(8) Uani 1 1 d . . . . .
H34 H -0.0424 0.2434 -0.0528 0.047 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'
Br Br -0.2901 2.4595 '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
O1 Ni1 O1 180.00(10) . 2_666
O1 Ni1 O9 93.50(8) 2_666 .
O1 Ni1 O9 86.50(8) . .
O1 Ni1 O9 86.50(8) 2_666 2_666
O1 Ni1 O9 93.50(8) . 2_666
O1 Ni1 N1 91.00(8) . 2_666
O1 Ni1 N1 91.00(8) 2_666 .
O1 Ni1 N1 89.00(8) 2_666 2_666
O1 Ni1 N1 89.00(8) . .
O9 Ni1 O9 180.0 . 2_666
N1 Ni1 O9 91.82(8) 2_666 2_666
N1 Ni1 O9 88.18(8) 2_666 .
N1 Ni1 O9 91.82(8) . .
N1 Ni1 O9 88.18(8) . 2_666
N1 Ni1 N1 180.0 2_666 .
C1 O1 Ni1 129.33(17) . .
C8 O3 H3 109.5 . .
C16 O7 H7A 109.5 . .
Ni1 O9 H9A 102(2) . .
Ni1 O9 H9B 120(3) . .
H9A O9 H9B 105(3) . .
C18 N1 Ni1 129.41(17) . .
C24 N1 Ni1 124.92(17) . .
C24 N1 C18 104.8(2) . .
C23 N2 C25 123.3(2) . .
C24 N2 C23 106.7(2) . .
C24 N2 C25 130.0(2) . .
C28 N3 C27 126.5(2) . .
C28 N3 C29 108.1(2) . .
C29 N3 C27 125.4(2) . .
C28 N4 H4 125.7 . .
C28 N4 C30 108.6(2) . .
C30 N4 H4 125.7 . .
O1 C1 O2 125.2(2) . .
O1 C1 C2 115.8(2) . .
O2 C1 C2 119.0(2) . .
C3 C2 C1 118.9(2) . .
C3 C2 C7 118.9(2) . .
C7 C2 C1 122.1(2) . .
C2 C3 H3A 119.4 . .
C2 C3 C4 121.2(2) . .
C4 C3 H3A 119.4 . .
C3 C4 C8 117.5(2) . .
C5 C4 C3 119.9(3) . .
C5 C4 C8 122.6(2) . .
C4 C5 H5 120.8 . .
C6 C5 C4 118.4(3) . .
C6 C5 H5 120.8 . .
C5 C6 Br1 117.7(2) . .
C5 C6 C7 122.3(3) . .
C7 C6 Br1 119.9(2) . .
C2 C7 H7 120.5 . .
C6 C7 C2 119.0(3) . .
C6 C7 H7 120.5 . .
O3 C8 C4 114.0(2) . .
O4 C8 O3 123.9(3) . .
O4 C8 C4 122.0(3) . .
O5 C9 O6 122.7(3) . .
O5 C9 C10 119.5(2) . .
O6 C9 C10 117.7(2) . .
C11 C10 C9 120.0(2) . .
C15 C10 C9 120.5(2) . .
C15 C10 C11 119.5(3) . .
C10 C11 H11 120.3 . .
C12 C11 C10 119.5(3) . .
C12 C11 H11 120.3 . .
C11 C12 Br2 118.5(2) . .
C13 C12 Br2 120.1(2) . .
C13 C12 C11 121.4(3) . .
C12 C13 H13 120.4 . .
C12 C13 C14 119.3(3) . .
C14 C13 H13 120.4 . .
C13 C14 C15 119.9(3) . .
C13 C14 C16 119.0(3) . .
C15 C14 C16 121.0(3) . .
C10 C15 C14 120.4(3) . .
C10 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
O7 C16 C14 112.8(3) . .
O8 C16 O7 124.3(3) . .
O8 C16 C14 122.9(3) . .
N1 C18 C23 109.0(2) . .
C19 C18 N1 130.9(2) . .
C19 C18 C23 120.1(2) . .
C18 C19 H19 121.1 . .
C20 C19 C18 117.7(3) . .
C20 C19 H19 121.1 . .
C19 C20 H20 119.3 . .
C19 C20 C21 121.4(3) . .
C21 C20 H20 119.3 . .
C20 C21 H21 119.1 . .
C22 C21 C20 121.8(3) . .
C22 C21 H21 119.1 . .
C21 C22 H22 121.7 . .
C21 C22 C23 116.5(3) . .
C23 C22 H22 121.7 . .
N2 C23 C18 105.9(2) . .
N2 C23 C22 131.7(2) . .
C22 C23 C18 122.3(2) . .
N1 C24 N2 113.5(2) . .
N1 C24 H24 123.2 . .
N2 C24 H24 123.2 . .
N2 C25 H25A 109.0 . .
N2 C25 H25B 109.0 . .
N2 C25 C26 113.1(2) . .
H25A C25 H25B 107.8 . .
C26 C25 H25A 109.0 . .
C26 C25 H25B 109.0 . .
C25 C26 H26A 109.7 . .
C25 C26 H26B 109.7 . .
C25 C26 C27 109.9(2) . .
H26A C26 H26B 108.2 . .
C27 C26 H26A 109.7 . .
C27 C26 H26B 109.7 . .
N3 C27 C26 111.3(2) . .
N3 C27 H27A 109.4 . .
N3 C27 H27B 109.4 . .
C26 C27 H27A 109.4 . .
C26 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
N3 C28 H28 124.8 . .
N4 C28 N3 110.4(3) . .
N4 C28 H28 124.8 . .
N3 C29 C34 132.0(3) . .
C30 C29 N3 106.3(2) . .
C30 C29 C34 121.6(3) . .
N4 C30 C29 106.6(2) . .
N4 C30 C31 131.9(3) . .
C29 C30 C31 121.5(3) . .
C30 C31 H31 121.7 . .
C32 C31 C30 116.7(3) . .
C32 C31 H31 121.7 . .
C31 C32 H32 119.1 . .
C31 C32 C33 121.7(3) . .
C33 C32 H32 119.1 . .
C32 C33 H33 119.0 . .
C34 C33 C32 122.1(3) . .
C34 C33 H33 119.0 . .
C29 C34 H34 121.8 . .
C33 C34 C29 116.4(3) . .
C33 C34 H34 121.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.0667(17) .
Ni1 O1 2.0667(17) 2_666
Ni1 O9 2.1097(19) .
Ni1 O9 2.1097(19) 2_666
Ni1 N1 2.078(2) 2_666
Ni1 N1 2.078(2) .
Br1 C6 1.902(3) .
Br2 C12 1.898(3) .
O1 C1 1.255(3) .
O2 C1 1.256(3) .
O3 H3 0.8200 .
O3 C8 1.315(3) .
O4 C8 1.210(3) .
O5 C9 1.247(3) .
O6 C9 1.265(3) .
O7 H7A 0.8200 .
O7 C16 1.319(4) .
O8 C16 1.206(4) .
O9 H9A 0.82(3) .
O9 H9B 0.76(3) .
N1 C18 1.396(3) .
N1 C24 1.315(3) .
N2 C23 1.376(3) .
N2 C24 1.352(3) .
N2 C25 1.462(3) .
N3 C27 1.468(3) .
N3 C28 1.331(4) .
N3 C29 1.392(4) .
N4 H4 0.8600 .
N4 C28 1.321(4) .
N4 C30 1.385(4) .
C1 C2 1.517(4) .
C2 C3 1.385(4) .
C2 C7 1.394(4) .
C3 H3A 0.9300 .
C3 C4 1.388(4) .
C4 C5 1.387(4) .
C4 C8 1.495(4) .
C5 H5 0.9300 .
C5 C6 1.379(4) .
C6 C7 1.385(4) .
C7 H7 0.9300 .
C9 C10 1.508(4) .
C10 C11 1.390(4) .
C10 C15 1.386(4) .
C11 H11 0.9300 .
C11 C12 1.385(4) .
C12 C13 1.375(4) .
C13 H13 0.9300 .
C13 C14 1.389(4) .
C14 C15 1.391(4) .
C14 C16 1.496(4) .
C15 H15 0.9300 .
C18 C19 1.388(4) .
C18 C23 1.399(4) .
C19 H19 0.9300 .
C19 C20 1.382(4) .
C20 H20 0.9300 .
C20 C21 1.398(4) .
C21 H21 0.9300 .
C21 C22 1.373(4) .
C22 H22 0.9300 .
C22 C23 1.395(4) .
C24 H24 0.9300 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.510(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 C27 1.516(4) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28 0.9300 .
C29 C30 1.390(4) .
C29 C34 1.394(4) .
C30 C31 1.390(4) .
C31 H31 0.9300 .
C31 C32 1.376(5) .
C32 H32 0.9300 .
C32 C33 1.396(5) .
C33 H33 0.9300 .
C33 C34 1.372(4) .
C34 H34 0.9300 .
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
O3 H3 O5 0.82 1.76 2.581(3) 178.5 1_545
O7 H7A O2 0.82 1.77 2.591(3) 175.8 2_666
O9 H9A O2 0.82(3) 1.95(3) 2.726(3) 157(3) 2_666
N4 H4 O5 0.86 2.54 3.058(3) 119.4 1_445
N4 H4 O6 0.86 1.85 2.709(3) 176.6 1_445
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
Ni1 O1 C1 O2 14.9(4) . . . .
Ni1 O1 C1 C2 -164.43(16) . . . .
Ni1 N1 C18 C19 -12.1(4) . . . .
Ni1 N1 C18 C23 168.42(18) . . . .
Ni1 N1 C24 N2 -169.55(17) . . . .
Br1 C6 C7 C2 -176.1(2) . . . .
Br2 C12 C13 C14 179.9(2) . . . .
O1 C1 C2 C3 19.0(4) . . . .
O1 C1 C2 C7 -162.1(3) . . . .
O2 C1 C2 C3 -160.3(3) . . . .
O2 C1 C2 C7 18.5(4) . . . .
O5 C9 C10 C11 177.5(3) . . . .
O5 C9 C10 C15 -4.3(4) . . . .
O6 C9 C10 C11 -4.8(4) . . . .
O6 C9 C10 C15 173.4(3) . . . .
N1 C18 C19 C20 177.5(3) . . . .
N1 C18 C23 N2 1.3(3) . . . .
N1 C18 C23 C22 -178.0(2) . . . .
N2 C25 C26 C27 173.6(2) . . . .
N3 C29 C30 N4 -0.1(3) . . . .
N3 C29 C30 C31 178.5(3) . . . .
N3 C29 C34 C33 -177.5(3) . . . .
N4 C30 C31 C32 177.8(3) . . . .
C1 C2 C3 C4 175.1(2) . . . .
C1 C2 C7 C6 -179.0(3) . . . .
C2 C3 C4 C5 4.6(4) . . . .
C2 C3 C4 C8 -174.6(3) . . . .
C3 C2 C7 C6 -0.1(4) . . . .
C3 C4 C5 C6 -1.4(4) . . . .
C3 C4 C8 O3 -178.9(3) . . . .
C3 C4 C8 O4 0.3(4) . . . .
C4 C5 C6 Br1 176.9(2) . . . .
C4 C5 C6 C7 -2.6(5) . . . .
C5 C4 C8 O3 1.9(4) . . . .
C5 C4 C8 O4 -178.9(3) . . . .
C5 C6 C7 C2 3.4(5) . . . .
C7 C2 C3 C4 -3.8(4) . . . .
C8 C4 C5 C6 177.8(3) . . . .
C9 C10 C11 C12 177.9(3) . . . .
C9 C10 C15 C14 -177.6(3) . . . .
C10 C11 C12 Br2 -179.9(2) . . . .
C10 C11 C12 C13 0.2(5) . . . .
C11 C10 C15 C14 0.6(4) . . . .
C11 C12 C13 C14 -0.2(5) . . . .
C12 C13 C14 C15 0.5(5) . . . .
C12 C13 C14 C16 179.2(3) . . . .
C13 C14 C15 C10 -0.7(5) . . . .
C13 C14 C16 O7 172.2(3) . . . .
C13 C14 C16 O8 -8.8(5) . . . .
C15 C10 C11 C12 -0.4(4) . . . .
C15 C14 C16 O7 -9.0(4) . . . .
C15 C14 C16 O8 169.9(3) . . . .
C16 C14 C15 C10 -179.4(3) . . . .
C18 N1 C24 N2 0.7(3) . . . .
C18 C19 C20 C21 1.5(4) . . . .
C19 C18 C23 N2 -178.2(2) . . . .
C19 C18 C23 C22 2.4(4) . . . .
C19 C20 C21 C22 0.8(4) . . . .
C20 C21 C22 C23 -1.4(4) . . . .
C21 C22 C23 N2 -179.3(3) . . . .
C21 C22 C23 C18 -0.2(4) . . . .
C23 N2 C24 N1 0.1(3) . . . .
C23 N2 C25 C26 -176.4(2) . . . .
C23 C18 C19 C20 -3.0(4) . . . .
C24 N1 C18 C19 178.2(3) . . . .
C24 N1 C18 C23 -1.3(3) . . . .
C24 N2 C23 C18 -0.9(3) . . . .
C24 N2 C23 C22 178.4(3) . . . .
C24 N2 C25 C26 4.7(4) . . . .
C25 N2 C23 C18 -180.0(2) . . . .
C25 N2 C23 C22 -0.7(5) . . . .
C25 N2 C24 N1 179.1(3) . . . .
C25 C26 C27 N3 168.4(2) . . . .
C27 N3 C28 N4 -179.0(2) . . . .
C27 N3 C29 C30 179.0(2) . . . .
C27 N3 C29 C34 -3.4(5) . . . .
C28 N3 C27 C26 103.8(3) . . . .
C28 N3 C29 C30 0.1(3) . . . .
C28 N3 C29 C34 177.6(3) . . . .
C28 N4 C30 C29 0.1(3) . . . .
C28 N4 C30 C31 -178.3(3) . . . .
C29 N3 C27 C26 -75.0(4) . . . .
C29 N3 C28 N4 0.0(3) . . . .
C29 C30 C31 C32 -0.4(5) . . . .
C30 N4 C28 N3 0.0(3) . . . .
C30 C29 C34 C33 -0.3(5) . . . .
C30 C31 C32 C33 -0.2(5) . . . .
C31 C32 C33 C34 0.5(6) . . . .
C32 C33 C34 C29 -0.2(5) . . . .
C34 C29 C30 N4 -177.9(3) . . . .
C34 C29 C30 C31 0.6(5) . . . .
