##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'by CrystalStructure 4.1'
_journal_date_recd_electronic     2016-11-01
_journal_date_accepted     2016-12-22
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2017
_journal_volume     73
_journal_issue      2
_journal_page_first     103
_journal_page_last     106
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989016020326
_journal_coeditor_code     HB7631
_publ_contact_author_name     'Takumi Nakanishi'
_publ_contact_author_address
;
Institute for Materials Chemistry and Engineering, Kyushu University,
744 Motoka, Nishi-ku, Fukuoka 819-0395, Japan
;
_publ_contact_author_email     sato@cm.kyushu-u.ac.jp
_publ_contact_author_fax     '0928026205'
_publ_contact_author_phone     '0928026204'
_publ_section_title
;
Crystal structures of two nickel compounds comprising neutral NiII hydrazone
complexes and dicarboxylic acids
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Nakanishi, Takumi' .
;
Institute for Materials Chemistry and Engineering, Kyushu University,
744 Motoka, Nishi-ku, Fukuoka 819-0395,
Japan
;
    'Sato, Osamu' .
;
Institute for Materials Chemistry and Engineering, Kyushu University,
744 Motoka, Nishi-ku, Fukuoka 819-0395,
Japan
;
_publ_section_synopsis
;
Two NiII compounds forming zigzag chain structures through O---H...N hydrogen
bonds between dicarboxylic acids and NiII complexes were synthesized, and
their structures were determined. They are co-crystals rather than salts.
;
data_1-Cl
_chemical_name_systematic
;\
Bis{N-[1-(pyridin-2-yl-κN)ethyl]pyridine-4-carbohydrazonato-\
κ²N',O}nickel(II)--2,5-dichloroterephthalic acid (1/1)
;
_chemical_formula_moiety     'C26 H22 N8 Ni O2, C8 H4 Cl2 O4'
_chemical_formula_sum     'C34 H26 Cl2 N8 Ni O6'
_chemical_formula_iupac     '[Ni (C13 H11 N4 O)2] (C8 H4 Cl2 O4)'
_chemical_formula_weight     772.24
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_site_id
    _space_group_symop_operation_xyz
    1 '+X,+Y,+Z'
    2 '-X,-Y,-Z'
_cell_length_a     7.9596(18)
_cell_length_b     8.7600(17)
_cell_length_c     24.121(4)
_cell_angle_alpha     76.138(8)
_cell_angle_beta     81.803(8)
_cell_angle_gamma     87.253(9)
_cell_volume     1616.0(6)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     5812
_cell_measurement_theta_min     1.76
_cell_measurement_theta_max     30.65
_cell_measurement_temperature     123
_exptl_crystal_description     Plate
_exptl_crystal_colour     Brown
_exptl_crystal_size_max     0.02
_exptl_crystal_size_mid     0.02
_exptl_crystal_size_min     0.01
_exptl_crystal_density_diffrn     1.587
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     792.00
_exptl_absorpt_coefficient_mu     0.827
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(REQAB; Rigaku, 1998)
;
_exptl_absorpt_correction_T_min     0.761
_exptl_absorpt_correction_T_max     0.848
_diffrn_ambient_temperature     123
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type     'Rigaku Saturn724'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     14.222
_diffrn_reflns_number     27850
_diffrn_reflns_av_R_equivalents     0.0436
_diffrn_reflns_theta_min     3.115
_diffrn_reflns_theta_max     27.489
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -31
_diffrn_reflns_limit_l_max     31
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
    Refinement was performed using all reflections. The weighted
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total     7359
_reflns_number_gt     6814
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_all     0.0569
_refine_ls_R_factor_gt     0.0527
_refine_ls_wR_factor_gt     0.1256
_refine_ls_wR_factor_ref     0.1298
_refine_ls_goodness_of_fit_ref     1.133
_refine_ls_number_reflns     7359
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'w = 1/[σ²(Fo²)+(0.0612P)²+1.4269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_diff_density_max     0.57
_refine_diff_density_min     -0.92
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'H' 'H' 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
    'N' 'N' 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'O' 'O' 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'Ni' 'Ni' 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'Cl' 'Cl' 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2014)
;
_computing_cell_refinement
;
CrystalClear (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2014)
;
_computing_structure_solution
;
SIR97 (Altomare et al., 1999)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2014)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ni Ni1 0.67086(4) 0.43172(3) 0.25224(2) 0.01854(10) Uani d . 1 . .
    Cl Cl1 0.41155(8) -0.35525(7) 0.03245(3) 0.02750(15) Uani d . 1 . .
    Cl Cl2 0.79694(9) -0.13848(8) 0.62117(3) 0.03312(17) Uani d . 1 . .
    O O1 0.7541(2) 0.2053(2) 0.28890(7) 0.0231(4) Uani d . 1 . .
    O O2 0.4392(2) 0.3451(2) 0.24024(7) 0.0216(4) Uani d . 1 . .
    O O3 0.8331(3) 0.3969(2) 0.48427(8) 0.0337(5) Uani d . 1 . .
    O O4 1.0219(3) 0.4091(2) 0.40572(9) 0.0391(5) Uani d . 1 . .
    O O5 0.7989(2) 0.0224(2) 0.09773(8) 0.0285(4) Uani d . 1 . .
    O O6 0.9030(3) 0.1760(3) 0.01231(8) 0.0330(4) Uani d . 1 . .
    N N1 0.5819(3) 0.6608(2) 0.25437(9) 0.0197(4) Uani d . 1 . .
    N N2 0.6092(3) 0.4157(2) 0.33633(8) 0.0188(4) Uani d . 1 . .
    N N3 0.6286(3) 0.2722(2) 0.37388(9) 0.0212(4) Uani d . 1 . .
    N N4 0.7897(3) -0.2955(3) 0.43917(10) 0.0298(5) Uani d . 1 . .
    N N5 0.9154(3) 0.5276(3) 0.22513(9) 0.0210(4) Uani d . 1 . .
    N N6 0.7008(3) 0.4439(2) 0.16820(8) 0.0184(4) Uani d . 1 . .
    N N7 0.5775(3) 0.3818(2) 0.14568(8) 0.0198(4) Uani d . 1 . .
    N N8 0.0405(3) 0.1303(3) 0.13524(9) 0.0236(4) Uani d . 1 . .
    C C1 0.5204(3) 0.6749(3) 0.30831(10) 0.0187(5) Uani d . 1 . .
    C C2 0.4620(3) 0.8194(3) 0.31865(11) 0.0216(5) Uani d . 1 . .
    C C3 0.4758(3) 0.9523(3) 0.27352(11) 0.0253(5) Uani d . 1 . .
    C C4 0.5456(3) 0.9378(3) 0.21886(11) 0.0243(5) Uani d . 1 . .
    C C5 0.5948(3) 0.7898(3) 0.21134(10) 0.0224(5) Uani d . 1 . .
    C C6 0.5269(3) 0.5291(3) 0.35434(10) 0.0197(5) Uani d . 1 . .
    C C7 0.4446(4) 0.5154(3) 0.41466(11) 0.0292(6) Uani d . 1 . .
    C C8 0.7073(3) 0.1748(3) 0.34310(10) 0.0199(5) Uani d . 1 . .
    C C9 0.7388(3) 0.0127(3) 0.37742(10) 0.0214(5) Uani d . 1 . .
    C C10 0.6540(4) -0.0432(3) 0.43257(11) 0.0277(6) Uani d . 1 . .
    C C11 0.6816(4) -0.1960(3) 0.46184(12) 0.0322(6) Uani d . 1 . .
    C C12 0.8510(4) -0.0892(3) 0.35420(11) 0.0256(5) Uani d . 1 . .
    C C13 0.8734(4) -0.2401(3) 0.38644(11) 0.0285(6) Uani d . 1 . .
    C C14 0.9496(3) 0.5711(3) 0.16687(10) 0.0209(5) Uani d . 1 . .
    C C15 1.0827(3) 0.6692(3) 0.13930(12) 0.0292(6) Uani d . 1 . .
    C C16 1.1852(4) 0.7223(4) 0.17243(13) 0.0368(7) Uani d . 1 . .
    C C17 1.1539(4) 0.6737(4) 0.23198(13) 0.0364(7) Uani d . 1 . .
    C C18 1.0174(3) 0.5764(3) 0.25663(12) 0.0272(5) Uani d . 1 . .
    C C19 0.8334(3) 0.5091(3) 0.13497(10) 0.0195(5) Uani d . 1 . .
    C C20 0.8694(3) 0.5198(3) 0.07165(10) 0.0250(5) Uani d . 1 . .
    C C21 0.4492(3) 0.3366(3) 0.18769(10) 0.0195(5) Uani d . 1 . .
    C C22 0.3055(3) 0.2660(3) 0.16921(10) 0.0202(5) Uani d . 1 . .
    C C23 0.3146(3) 0.2441(3) 0.11342(11) 0.0243(5) Uani d . 1 . .
    C C24 0.1815(3) 0.1762(3) 0.09809(11) 0.0266(5) Uani d . 1 . .
    C C25 0.1580(3) 0.2183(3) 0.20755(10) 0.0208(5) Uani d . 1 . .
    C C26 0.0296(3) 0.1524(3) 0.18879(11) 0.0234(5) Uani d . 1 . .
    C C27 0.7947(3) 0.0902(3) 0.04348(11) 0.0232(5) Uani d . 1 . .
    C C28 0.6401(3) 0.0472(3) 0.02141(10) 0.0215(5) Uani d . 1 . .
    C C29 0.5893(3) -0.1087(3) 0.03644(10) 0.0221(5) Uani d . 1 . .
    C C30 0.4537(3) -0.1554(3) 0.01532(10) 0.0207(5) Uani d . 1 . .
    C C31 0.9135(3) -0.0673(3) 0.55392(11) 0.0236(5) Uani d . 1 . .
    C C32 0.8909(3) 0.0907(3) 0.52835(11) 0.0242(5) Uani d . 1 . .
    C C33 0.9751(3) 0.1619(3) 0.47446(11) 0.0226(5) Uani d . 1 . .
    C C34 0.9472(3) 0.3356(3) 0.45046(11) 0.0249(5) Uani d . 1 . .
    H H1 0.41316 0.82673 0.35624 0.0260 Uiso calc R 1 . .
    H H2 0.43799 1.05195 0.27992 0.0303 Uiso calc R 1 . .
    H H3 0.55916 1.02732 0.1874 0.0291 Uiso calc R 1 . .
    H H4 0.64003 0.7793 0.17378 0.0269 Uiso calc R 1 . .
    H H5B 0.51437 0.44762 0.44126 0.0351 Uiso calc R 1 . .
    H H6C 0.3319 0.46964 0.41959 0.0351 Uiso calc R 1 . .
    H H7A 0.4332 0.61998 0.42288 0.0351 Uiso calc R 1 . .
    H H8 0.5774 0.02358 0.45005 0.0333 Uiso calc R 1 . .
    H H9 0.62211 -0.23263 0.49945 0.0386 Uiso calc R 1 . .
    H H10 0.91159 -0.05553 0.31661 0.0307 Uiso calc R 1 . .
    H H11 0.95218 -0.30803 0.37036 0.0342 Uiso calc R 1 . .
    H H12 1.10347 0.69948 0.09841 0.0351 Uiso calc R 1 . .
    H H13 1.27605 0.79128 0.1545 0.0442 Uiso calc R 1 . .
    H H14 1.22456 0.70646 0.25544 0.0437 Uiso calc R 1 . .
    H H15 0.99564 0.54319 0.29744 0.0326 Uiso calc R 1 . .
    H H16C 0.96065 0.44528 0.06411 0.0299 Uiso calc R 1 . .
    H H17A 0.90443 0.62684 0.05154 0.0299 Uiso calc R 1 . .
    H H18B 0.76681 0.49436 0.05776 0.0299 Uiso calc R 1 . .
    H H19 0.41227 0.27593 0.08615 0.0291 Uiso calc R 1 . .
    H H20 0.18943 0.16126 0.06006 0.0319 Uiso calc R 1 . .
    H H21 0.14673 0.23126 0.24591 0.0250 Uiso calc R 1 . .
    H H22 -0.07078 0.12132 0.21482 0.0280 Uiso calc R 1 . .
    H H23 0.64945 -0.18442 0.06181 0.0265 Uiso calc R 1 . .
    H H24 0.81501 0.15245 0.54843 0.0290 Uiso calc R 1 . .
    H H25 0.82374 0.49396 0.4703 0.0404 Uiso calc R 1 . .
    H H26 0.882 0.05571 0.10908 0.0341 Uiso calc R 1 . .
_geom_special_details
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ni1 O1 . . 2.0870(17) yes
    Ni1 O2 . . 2.1099(19) yes
    Ni1 N1 . . 2.106(2) yes
    Ni1 N2 . . 1.990(2) yes
    Ni1 N5 . . 2.110(2) yes
    Ni1 N6 . . 1.985(2) yes
    Cl1 C30 . . 1.738(3) no
    Cl2 C31 . . 1.739(2) no
    O1 C8 . . 1.274(3) no
    O2 C21 . . 1.278(3) no
    C34 O3 . . 1.316(3) yes
    C34 O4 . . 1.206(3) yes
    C27 O5 . . 1.306(3) yes
    C27 O6 . . 1.216(3) yes
    N1 C1 . . 1.355(3) no
    N1 C5 . . 1.335(3) no
    N2 N3 . . 1.379(3) no
    N2 C6 . . 1.292(3) no
    N3 C8 . . 1.338(3) no
    N4 C11 . . 1.350(4) no
    N4 C13 . . 1.338(3) no
    N5 C14 . . 1.356(3) no
    N5 C18 . . 1.336(4) no
    N6 N7 . . 1.378(3) no
    N6 C19 . . 1.296(3) no
    N7 C21 . . 1.333(3) no
    N8 C24 . . 1.345(3) no
    N8 C26 . . 1.342(4) no
    C1 C2 . . 1.393(4) no
    C1 C6 . . 1.482(3) no
    C2 C3 . . 1.387(3) no
    C3 C4 . . 1.389(4) no
    C4 C5 . . 1.382(4) no
    C6 C7 . . 1.488(3) no
    C8 C9 . . 1.492(3) no
    C9 C10 . . 1.389(3) no
    C9 C12 . . 1.389(4) no
    C10 C11 . . 1.379(4) no
    C12 C13 . . 1.382(3) no
    C14 C15 . . 1.384(3) no
    C14 C19 . . 1.481(4) no
    C15 C16 . . 1.386(5) no
    C16 C17 . . 1.386(4) no
    C17 C18 . . 1.386(4) no
    C19 C20 . . 1.494(3) no
    C21 C22 . . 1.495(4) no
    C22 C23 . . 1.396(4) no
    C22 C25 . . 1.400(3) no
    C23 C24 . . 1.374(4) no
    C25 C26 . . 1.377(4) no
    C27 C28 . . 1.506(4) no
    C28 C29 . . 1.391(4) no
    C28 C30 . 2_655 1.400(3) no
    C29 C30 . . 1.375(4) no
    C31 C32 . . 1.388(3) no
    C31 C33 . 2_756 1.404(4) no
    C32 C33 . . 1.390(3) no
    C33 C34 . . 1.510(3) no
    O3 H25 . . 0.840 no
    O5 H26 . . 0.840 no
    C2 H1 . . 0.950 no
    C3 H2 . . 0.950 no
    C4 H3 . . 0.950 no
    C5 H4 . . 0.950 no
    C7 H5B . . 0.980 no
    C7 H6C . . 0.980 no
    C7 H7A . . 0.980 no
    C10 H8 . . 0.950 no
    C11 H9 . . 0.950 no
    C12 H10 . . 0.950 no
    C13 H11 . . 0.950 no
    C15 H12 . . 0.950 no
    C16 H13 . . 0.950 no
    C17 H14 . . 0.950 no
    C18 H15 . . 0.950 no
    C20 H16C . . 0.980 no
    C20 H17A . . 0.980 no
    C20 H18B . . 0.980 no
    C23 H19 . . 0.950 no
    C24 H20 . . 0.950 no
    C25 H21 . . 0.950 no
    C26 H22 . . 0.950 no
    C29 H23 . . 0.950 no
    C32 H24 . . 0.950 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Ni1 O2 . . . 91.34(7) no
    O1 Ni1 N1 . . . 154.21(8) no
    O1 Ni1 N2 . . . 77.13(8) no
    O1 Ni1 N5 . . . 95.75(8) no
    O1 Ni1 N6 . . . 104.55(8) no
    O2 Ni1 N1 . . . 96.67(8) no
    O2 Ni1 N2 . . . 95.71(8) no
    O2 Ni1 N5 . . . 154.86(8) no
    O2 Ni1 N6 . . . 77.12(8) no
    N1 Ni1 N2 . . . 77.70(8) no
    N1 Ni1 N5 . . . 87.32(8) no
    N1 Ni1 N6 . . . 101.13(8) no
    N2 Ni1 N5 . . . 109.38(9) no
    N2 Ni1 N6 . . . 172.61(9) no
    N5 Ni1 N6 . . . 77.75(9) no
    Ni1 O1 C8 . . . 108.99(15) no
    Ni1 O2 C21 . . . 108.26(15) no
    Ni1 N1 C1 . . . 112.70(15) no
    Ni1 N1 C5 . . . 128.03(18) no
    C1 N1 C5 . . . 118.9(2) no
    Ni1 N2 N3 . . . 118.43(16) no
    Ni1 N2 C6 . . . 120.19(15) no
    N3 N2 C6 . . . 120.36(19) no
    N2 N3 C8 . . . 107.53(19) no
    C11 N4 C13 . . . 117.4(2) y
    Ni1 N5 C14 . . . 111.70(17) no
    Ni1 N5 C18 . . . 128.02(17) no
    C14 N5 C18 . . . 118.7(2) no
    Ni1 N6 N7 . . . 118.72(13) no
    Ni1 N6 C19 . . . 120.82(19) no
    N7 N6 C19 . . . 120.5(2) no
    N6 N7 C21 . . . 108.0(2) no
    C24 N8 C26 . . . 118.8(2) y
    N1 C1 C2 . . . 121.0(2) no
    N1 C1 C6 . . . 115.3(2) no
    C2 C1 C6 . . . 123.6(2) no
    C1 C2 C3 . . . 119.4(2) no
    C2 C3 C4 . . . 119.1(2) no
    C3 C4 C5 . . . 118.4(2) no
    N1 C5 C4 . . . 123.1(2) no
    N2 C6 C1 . . . 113.0(2) no
    N2 C6 C7 . . . 123.9(2) no
    C1 C6 C7 . . . 123.1(2) no
    O1 C8 N3 . . . 127.3(2) no
    O1 C8 C9 . . . 118.1(2) no
    N3 C8 C9 . . . 114.6(2) no
    C8 C9 C10 . . . 121.6(2) no
    C8 C9 C12 . . . 120.6(2) n
    C10 C9 C12 . . . 117.8(2) no
    C9 C10 C11 . . . 119.7(3) no
    N4 C11 C10 . . . 122.6(2) no
    C9 C12 C13 . . . 119.2(2) no
    N4 C13 C12 . . . 123.3(3) no
    N5 C14 C15 . . . 122.0(3) no
    N5 C14 C19 . . . 115.6(2) no
    C15 C14 C19 . . . 122.5(2) no
    C14 C15 C16 . . . 118.8(3) no
    C15 C16 C17 . . . 119.3(3) no
    C16 C17 C18 . . . 118.7(3) no
    N5 C18 C17 . . . 122.4(3) no
    N6 C19 C14 . . . 112.5(2) no
    N6 C19 C20 . . . 124.7(2) no
    C14 C19 C20 . . . 122.8(2) no
    O2 C21 N7 . . . 127.5(2) no
    O2 C21 C22 . . . 118.7(2) no
    N7 C21 C22 . . . 113.8(2) no
    C21 C22 C23 . . . 121.1(2) no
    C21 C22 C25 . . . 121.0(2) no
    C23 C22 C25 . . . 117.8(2) no
    C22 C23 C24 . . . 119.7(2) no
    N8 C24 C23 . . . 122.0(3) no
    C22 C25 C26 . . . 119.0(2) no
    N8 C26 C25 . . . 122.6(2) no
    O5 C27 O6 . . . 125.6(3) no
    O5 C27 C28 . . . 112.6(2) no
    O6 C27 C28 . . . 121.8(2) n
    C27 C28 C29 . . . 119.0(2) no
    C27 C28 C30 . . 2_655 123.5(2) no
    C29 C28 C30 . . 2_655 117.5(2) no
    C28 C29 C30 . . . 121.3(2) no
    Cl1 C30 C28 . . 2_655 121.3(2) no
    Cl1 C30 C29 . . . 117.39(18) no
    C28 C30 C29 2_655 . . 121.2(2) no
    Cl2 C31 C32 . . . 116.7(2) no
    Cl2 C31 C33 . . 2_756 123.01(18) no
    C32 C31 C33 . . 2_756 120.3(2) no
    C31 C32 C33 . . . 122.4(2) no
    C31 C33 C32 2_756 . . 117.2(2) no
    C31 C33 C34 2_756 . . 123.7(2) no
    C32 C33 C34 . . . 119.1(2) no
    O3 C34 O4 . . . 124.2(2) no
    O3 C34 C33 . . . 112.1(2) no
    O4 C34 C33 . . . 123.7(2) no
    C34 O3 H25 . . . 109.478 no
    C27 O5 H26 . . . 109.477 no
    C1 C2 H1 . . . 120.325 no
    C3 C2 H1 . . . 120.322 no
    C2 C3 H2 . . . 120.450 no
    C4 C3 H2 . . . 120.447 no
    C3 C4 H3 . . . 120.816 no
    C5 C4 H3 . . . 120.812 no
    N1 C5 H4 . . . 118.447 no
    C4 C5 H4 . . . 118.448 no
    C6 C7 H5B . . . 109.470 no
    C6 C7 H6C . . . 109.478 no
    C6 C7 H7A . . . 109.475 no
    H5B C7 H6C . . . 109.469 no
    H5B C7 H7A . . . 109.464 no
    H6C C7 H7A . . . 109.472 no
    C9 C10 H8 . . . 120.135 no
    C11 C10 H8 . . . 120.151 no
    N4 C11 H9 . . . 118.708 no
    C10 C11 H9 . . . 118.699 no
    C9 C12 H10 . . . 120.404 no
    C13 C12 H10 . . . 120.405 no
    N4 C13 H11 . . . 118.362 no
    C12 C13 H11 . . . 118.358 no
    C14 C15 H12 . . . 120.607 no
    C16 C15 H12 . . . 120.613 no
    C15 C16 H13 . . . 120.324 no
    C17 C16 H13 . . . 120.330 no
    C16 C17 H14 . . . 120.669 no
    C18 C17 H14 . . . 120.655 no
    N5 C18 H15 . . . 118.782 no
    C17 C18 H15 . . . 118.778 no
    C19 C20 H16C . . . 109.476 no
    C19 C20 H17A . . . 109.482 no
    C19 C20 H18B . . . 109.472 no
    H16C C20 H17A . . . 109.466 no
    H16C C20 H18B . . . 109.468 no
    H17A C20 H18B . . . 109.463 no
    C22 C23 H19 . . . 120.140 no
    C24 C23 H19 . . . 120.125 no
    N8 C24 H20 . . . 118.975 no
    C23 C24 H20 . . . 118.982 no
    C22 C25 H21 . . . 120.510 no
    C26 C25 H21 . . . 120.521 no
    N8 C26 H22 . . . 118.675 no
    C25 C26 H22 . . . 118.677 no
    C28 C29 H23 . . . 119.339 no
    C30 C29 H23 . . . 119.342 no
    C31 C32 H24 . . . 118.785 no
    C33 C32 H24 . . . 118.786 no
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 Ni1 O2 C21 . . . . -99.87(11) no
    O2 Ni1 O1 C8 . . . . -89.54(12) no
    O1 Ni1 N1 C1 . . . . -17.2(3) no
    O1 Ni1 N1 C5 . . . . 155.73(14) no
    N1 Ni1 O1 C8 . . . . 18.9(3) no
    O1 Ni1 N2 N3 . . . . -7.52(13) no
    O1 Ni1 N2 C6 . . . . -176.01(17) no
    N2 Ni1 O1 C8 . . . . 6.01(12) no
    O1 Ni1 N5 C14 . . . . 114.34(13) no
    O1 Ni1 N5 C18 . . . . -80.17(17) no
    N5 Ni1 O1 C8 . . . . 114.62(13) no
    O1 Ni1 N6 N7 . . . . 82.01(14) no
    O1 Ni1 N6 C19 . . . . -98.13(14) no
    N6 Ni1 O1 C8 . . . . -166.58(12) no
    O2 Ni1 N1 C1 . . . . 90.00(14) no
    O2 Ni1 N1 C5 . . . . -97.03(17) no
    N1 Ni1 O2 C21 . . . . 104.69(11) no
    O2 Ni1 N2 N3 . . . . 82.55(14) no
    O2 Ni1 N2 C6 . . . . -85.94(16) no
    N2 Ni1 O2 C21 . . . . -177.07(11) no
    O2 Ni1 N5 C14 . . . . 8.7(3) no
    O2 Ni1 N5 C18 . . . . 174.18(12) no
    N5 Ni1 O2 C21 . . . . 6.7(2) no
    O2 Ni1 N6 N7 . . . . -6.01(12) no
    O2 Ni1 N6 C19 . . . . 173.85(16) no
    N6 Ni1 O2 C21 . . . . 4.75(10) no
    N1 Ni1 N2 N3 . . . . 178.16(16) no
    N1 Ni1 N2 C6 . . . . 9.67(15) no
    N2 Ni1 N1 C1 . . . . -4.42(13) no
    N2 Ni1 N1 C5 . . . . 168.55(19) no
    N1 Ni1 N5 C14 . . . . -91.35(14) no
    N1 Ni1 N5 C18 . . . . 74.15(17) no
    N5 Ni1 N1 C1 . . . . -114.92(14) no
    N5 Ni1 N1 C5 . . . . 58.05(18) no
    N1 Ni1 N6 N7 . . . . -100.40(14) no
    N1 Ni1 N6 C19 . . . . 79.46(15) no
    N6 Ni1 N1 C1 . . . . 168.12(13) no
    N6 Ni1 N1 C5 . . . . -18.91(19) no
    N2 Ni1 N5 C14 . . . . -167.31(12) no
    N2 Ni1 N5 C18 . . . . -1.82(19) no
    N5 Ni1 N2 N3 . . . . -99.16(15) no
    N5 Ni1 N2 C6 . . . . 92.36(16) no
    N5 Ni1 N6 N7 . . . . 174.84(15) no
    N5 Ni1 N6 C19 . . . . -5.30(14) no
    N6 Ni1 N5 C14 . . . . 10.66(13) no
    N6 Ni1 N5 C18 . . . . 176.15(18) no
    Ni1 O1 C8 N3 . . . . -4.5(3) no
    Ni1 O1 C8 C9 . . . . 174.20(14) no
    Ni1 O2 C21 N7 . . . . -3.5(3) no
    Ni1 O2 C21 C22 . . . . 175.16(13) no
    Ni1 N1 C1 C2 . . . . 177.44(15) no
    Ni1 N1 C1 C6 . . . . -0.3(2) no
    Ni1 N1 C5 C4 . . . . -173.77(15) no
    C1 N1 C5 C4 . . . . -1.2(4) no
    C5 N1 C1 C2 . . . . 3.8(3) no
    C5 N1 C1 C6 . . . . -173.9(2) no
    Ni1 N2 N3 C8 . . . . 7.2(2) no
    Ni1 N2 C6 C1 . . . . -12.4(3) no
    Ni1 N2 C6 C7 . . . . 166.82(15) no
    N3 N2 C6 C1 . . . . 179.38(19) no
    N3 N2 C6 C7 . . . . -1.4(4) no
    C6 N2 N3 C8 . . . . 175.6(2) no
    N2 N3 C8 O1 . . . . -1.3(4) no
    N2 N3 C8 C9 . . . . 179.92(18) no
    C11 N4 C13 C12 . . . . -1.7(4) no
    C13 N4 C11 C10 . . . . 0.9(4) no
    Ni1 N5 C14 C15 . . . . 164.49(15) no
    Ni1 N5 C14 C19 . . . . -14.5(2) no
    Ni1 N5 C18 C17 . . . . -162.65(15) no
    C14 N5 C18 C17 . . . . 2.0(4) no
    C18 N5 C14 C15 . . . . -2.5(3) no
    C18 N5 C14 C19 . . . . 178.5(2) no
    Ni1 N6 N7 C21 . . . . 5.8(2) no
    Ni1 N6 C19 C14 . . . . -0.9(3) no
    Ni1 N6 C19 C20 . . . . 178.20(13) no
    N7 N6 C19 C14 . . . . 178.99(17) no
    N7 N6 C19 C20 . . . . -1.9(3) no
    C19 N6 N7 C21 . . . . -174.06(19) no
    N6 N7 C21 O2 . . . . -1.1(3) no
    N6 N7 C21 C22 . . . . -179.84(16) no
    C24 N8 C26 C25 . . . . -0.9(3) no
    C26 N8 C24 C23 . . . . 0.4(4) no
    N1 C1 C2 C3 . . . . -3.6(4) no
    N1 C1 C6 N2 . . . . 7.8(3) no
    N1 C1 C6 C7 . . . . -171.4(2) no
    C2 C1 C6 N2 . . . . -169.9(2) no
    C2 C1 C6 C7 . . . . 10.9(4) no
    C6 C1 C2 C3 . . . . 173.9(2) no
    C1 C2 C3 C4 . . . . 0.9(4) no
    C2 C3 C4 C5 . . . . 1.6(4) no
    C3 C4 C5 N1 . . . . -1.5(4) no
    O1 C8 C9 C10 . . . . -162.4(2) no
    O1 C8 C9 C12 . . . . 15.5(4) no
    N3 C8 C9 C10 . . . . 16.5(4) no
    N3 C8 C9 C12 . . . . -165.5(2) no
    C8 C9 C10 C11 . . . . 177.2(2) no
    C8 C9 C12 C13 . . . . -178.0(2) no
    C10 C9 C12 C13 . . . . 0.0(4) no
    C12 C9 C10 C11 . . . . -0.8(4) no
    C9 C10 C11 N4 . . . . 0.4(5) no
    C9 C12 C13 N4 . . . . 1.2(5) no
    N5 C14 C15 C16 . . . . 0.9(4) no
    N5 C14 C19 N6 . . . . 10.7(3) no
    N5 C14 C19 C20 . . . . -168.44(19) no
    C15 C14 C19 N6 . . . . -168.3(2) no
    C15 C14 C19 C20 . . . . 12.6(4) no
    C19 C14 C15 C16 . . . . 179.8(2) no
    C14 C15 C16 C17 . . . . 1.2(4) no
    C15 C16 C17 C18 . . . . -1.7(5) no
    C16 C17 C18 N5 . . . . 0.1(4) no
    O2 C21 C22 C23 . . . . -175.62(18) no
    O2 C21 C22 C25 . . . . 3.7(3) no
    N7 C21 C22 C23 . . . . 3.2(3) no
    N7 C21 C22 C25 . . . . -177.40(18) no
    C21 C22 C23 C24 . . . . 178.79(19) no
    C21 C22 C25 C26 . . . . -179.32(18) no
    C23 C22 C25 C26 . . . . 0.0(3) no
    C25 C22 C23 C24 . . . . -0.6(3) no
    C22 C23 C24 N8 . . . . 0.4(4) no
    C22 C25 C26 N8 . . . . 0.7(4) no
    O5 C27 C28 C29 . . . . -43.4(3) no
    O5 C27 C28 C30 . . . 2_655 138.8(2) no
    O6 C27 C28 C29 . . . . 134.9(2) no
    O6 C27 C28 C30 . . . 2_655 -43.0(4) no
    C27 C28 C29 C30 . . . . -177.0(2) no
    C27 C28 C30 Cl1 . . 2_655 2_655 -7.1(3) no
    C27 C28 C30 C29 . . 2_655 2_655 176.9(2) no
    C29 C28 C30 Cl1 . . 2_655 2_655 175.04(18) no
    C29 C28 C30 C29 . . 2_655 2_655 -1.0(3) no
    C30 C28 C29 C30 2_655 . . . 1.0(3) no
    C28 C29 C30 Cl1 . . . . 175.15(19) no
    C28 C29 C30 C28 . . . 2_655 -1.0(4) no
    Cl2 C31 C32 C33 . . . . -179.38(18) no
    Cl2 C31 C33 C32 . . 2_756 2_756 179.35(18) no
    Cl2 C31 C33 C34 . . 2_756 2_756 1.3(4) no
    C32 C31 C33 C32 . . 2_756 2_756 -0.1(4) no
    C32 C31 C33 C34 . . 2_756 2_756 -178.2(2) no
    C33 C31 C32 C33 2_756 . . . 0.1(4) no
    C31 C32 C33 C31 . . . 2_756 -0.1(4) no
    C31 C32 C33 C34 . . . . -178.3(2) no
    C31 C33 C34 O3 2_756 . . . 178.1(2) no
    C31 C33 C34 O4 2_756 . . . -2.4(5) no
    C32 C33 C34 O3 . . . . -3.9(4) no
    C32 C33 C34 O4 . . . . 175.6(3) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O3 H25 N4 . . 1_565 0.84 1.84 2.679(3) 177 yes
    O5 H26 N8 . . 1_655 0.84 1.71 2.547(3) 176 yes
data_1-Br
_chemical_name_systematic
;\
Bis{N-[1-(pyridin-2-yl-κN)ethyl]pyridine-4-carbohydrazonato-\
κ²N',O}nickel(II)--2,5-dibromoterephthalic acid (1/1)
;
_chemical_formula_moiety     'C26 H22 N8 Ni O2, C8 H4 Br2 O4'
_chemical_formula_sum     'C34 H26 Br2 N8 Ni O6'
_chemical_formula_iupac     '[Ni (C13 H11 N4 O)2] (C8 H4 Br2 O4)'
_chemical_formula_weight     861.14
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_site_id
    _space_group_symop_operation_xyz
    1 '+X,+Y,+Z'
    2 '-X,-Y,-Z'
_cell_length_a     7.8740(14)
_cell_length_b     8.9716(15)
_cell_length_c     24.233(4)
_cell_angle_alpha     75.040(9)
_cell_angle_beta     82.162(10)
_cell_angle_gamma     86.007(11)
_cell_volume     1637.3(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     6236
_cell_measurement_theta_min     1.75
_cell_measurement_theta_max     30.84
_cell_measurement_temperature     123
_exptl_crystal_description     Plate
_exptl_crystal_colour     Brown
_exptl_crystal_size_max     0.02
_exptl_crystal_size_mid     0.02
_exptl_crystal_size_min     0.01
_exptl_crystal_density_diffrn     1.747
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     864.00
_exptl_absorpt_coefficient_mu     3.101
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(REQAB; Rigaku, 1998)
;
_exptl_absorpt_correction_T_min     0.467
_exptl_absorpt_correction_T_max     0.538
_diffrn_ambient_temperature     123
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type     'Rigaku Saturn724'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     14.222
_diffrn_reflns_number     28760
_diffrn_reflns_av_R_equivalents     0.0497
_diffrn_reflns_theta_min     3.056
_diffrn_reflns_theta_max     27.439
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -31
_diffrn_reflns_limit_l_max     31
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
    Refinement was performed using all reflections. The weighted
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total     7439
_reflns_number_gt     6665
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_all     0.0582
_refine_ls_R_factor_gt     0.0505
_refine_ls_wR_factor_gt     0.1030
_refine_ls_wR_factor_ref     0.1073
_refine_ls_goodness_of_fit_ref     1.141
_refine_ls_number_reflns     7439
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'w = 1/[σ²(Fo²)+(0.0360P)²+2.3422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_diff_density_max     0.72
_refine_diff_density_min     -0.75
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'H' 'H' 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
    'N' 'N' 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'O' 'O' 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'Ni' 'Ni' 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'Br' 'Br' -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2014)
;
_computing_cell_refinement
;
CrystalClear (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2014)
;
_computing_structure_solution
;
SIR97 (Altomare et al., 1999)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2014)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Br Br1 0.08134(5) 0.36721(4) 0.45974(2) 0.03504(11) Uani d . 1 . .
    Br Br2 0.71262(5) 0.14742(4) 0.87301(2) 0.02901(11) Uani d . 1 . .
    Ni Ni1 0.17274(6) 0.41976(5) 0.75363(2) 0.02102(11) Uani d . 1 . .
    O O1 0.2587(3) 0.1969(3) 0.79096(10) 0.0250(5) Uani d . 1 . .
    O O2 -0.0585(3) 0.3334(3) 0.74089(9) 0.0236(5) Uani d . 1 . .
    O O3 0.3310(4) 0.3923(3) 0.98699(11) 0.0321(6) Uani d . 1 . .
    O O4 0.5246(4) 0.4085(3) 0.90949(12) 0.0394(7) Uani d . 1 . .
    O O5 0.3029(3) 0.0259(3) 0.59558(10) 0.0335(6) Uani d . 1 . .
    O O6 0.4060(4) 0.1768(3) 0.50971(11) 0.0392(7) Uani d . 1 . .
    N N1 0.0800(4) 0.6459(3) 0.75401(12) 0.0219(6) Uani d . 1 . .
    N N2 0.1146(4) 0.4059(3) 0.83712(11) 0.0198(6) Uani d . 1 . .
    N N3 0.1365(4) 0.2643(3) 0.87523(11) 0.0206(6) Uani d . 1 . .
    N N4 0.2905(4) -0.3001(3) 0.94192(13) 0.0280(7) Uani d . 1 . .
    N N5 0.4171(4) 0.5170(3) 0.72801(12) 0.0230(6) Uani d . 1 . .
    N N6 0.2067(4) 0.4314(3) 0.67004(11) 0.0207(6) Uani d . 1 . .
    N N7 0.0867(4) 0.3661(3) 0.64776(11) 0.0226(6) Uani d . 1 . .
    N N8 -0.4536(4) 0.1265(3) 0.63430(12) 0.0262(6) Uani d . 1 . .
    C C1 0.0264(4) 0.6627(4) 0.80766(14) 0.0201(7) Uani d . 1 . .
    C C2 -0.0243(5) 0.8064(4) 0.81732(15) 0.0250(7) Uani d . 1 . .
    C C3 -0.0113(5) 0.9368(4) 0.77106(15) 0.0278(8) Uani d . 1 . .
    C C4 0.0499(5) 0.9204(4) 0.71676(15) 0.0281(8) Uani d . 1 . .
    C C5 0.0911(5) 0.7722(4) 0.70999(15) 0.0264(8) Uani d . 1 . .
    C C6 0.0339(4) 0.5190(4) 0.85436(14) 0.0210(7) Uani d . 1 . .
    C C7 -0.0436(5) 0.5096(4) 0.91452(14) 0.0275(8) Uani d . 1 . .
    C C8 0.2134(4) 0.1678(4) 0.84499(14) 0.0211(7) Uani d . 1 . .
    C C9 0.2437(4) 0.0059(4) 0.87960(14) 0.0210(7) Uani d . 1 . .
    C C10 0.1563(5) -0.0480(4) 0.93437(15) 0.0277(8) Uani d . 1 . .
    C C11 0.1833(5) -0.2009(4) 0.96349(16) 0.0308(8) Uani d . 1 . .
    C C12 0.3547(5) -0.0961(4) 0.85712(15) 0.0260(7) Uani d . 1 . .
    C C13 0.3756(5) -0.2461(4) 0.88957(15) 0.0275(8) Uani d . 1 . .
    C C14 0.4490(4) 0.5644(4) 0.66952(14) 0.0234(7) Uani d . 1 . .
    C C15 0.5748(5) 0.6703(4) 0.64261(16) 0.0303(8) Uani d . 1 . .
    C C16 0.6693(5) 0.7273(5) 0.67645(18) 0.0394(10) Uani d . 1 . .
    C C17 0.6416(5) 0.6749(5) 0.73531(17) 0.0366(9) Uani d . 1 . .
    C C18 0.5135(5) 0.5698(4) 0.75984(16) 0.0291(8) Uani d . 1 . .
    C C19 0.3388(4) 0.4983(4) 0.63754(14) 0.0221(7) Uani d . 1 . .
    C C20 0.3813(5) 0.5089(4) 0.57493(14) 0.0291(8) Uani d . 1 . .
    C C21 -0.0439(5) 0.3231(4) 0.68878(14) 0.0224(7) Uani d . 1 . .
    C C22 -0.1881(4) 0.2546(4) 0.66969(14) 0.0216(7) Uani d . 1 . .
    C C23 -0.1743(5) 0.2322(4) 0.61435(15) 0.0266(8) Uani d . 1 . .
    C C24 -0.3091(5) 0.1685(4) 0.59875(15) 0.0298(8) Uani d . 1 . .
    C C25 -0.3379(5) 0.2111(4) 0.70672(14) 0.0233(7) Uani d . 1 . .
    C C26 -0.4671(5) 0.1476(4) 0.68768(15) 0.0263(7) Uani d . 1 . .
    C C27 0.2984(5) 0.0920(4) 0.54129(15) 0.0285(8) Uani d . 1 . .
    C C28 0.1417(5) 0.0496(4) 0.51998(14) 0.0244(7) Uani d . 1 . .
    C C29 0.0942(5) -0.1046(4) 0.53744(15) 0.0267(8) Uani d . 1 . .
    C C30 0.0450(5) 0.1528(4) 0.48204(14) 0.0244(7) Uani d . 1 . .
    C C31 0.5852(4) 0.0696(4) 0.94649(14) 0.0220(7) Uani d . 1 . .
    C C32 0.3907(5) 0.0870(4) 1.02952(14) 0.0238(7) Uani d . 1 . .
    C C33 0.4753(4) 0.1608(4) 0.97543(14) 0.0221(7) Uani d . 1 . .
    C C34 0.4474(5) 0.3329(4) 0.95307(15) 0.0250(7) Uani d . 1 . .
    H H1 -0.06715 0.8156 0.85493 0.0299 Uiso calc R 1 . .
    H H2 -0.0442 1.03605 0.77688 0.0333 Uiso calc R 1 . .
    H H3 0.06352 1.00786 0.68481 0.0337 Uiso calc R 1 . .
    H H25 0.32047 0.48804 0.97322 0.0385 Uiso calc R 1 . .
    H H4 0.12896 0.76008 0.67241 0.0317 Uiso calc R 1 . .
    H H5C -0.15805 0.46729 0.92075 0.0329 Uiso calc R 1 . .
    H H26 0.38949 0.05396 0.60649 0.0401 Uiso calc R 1 . .
    H H6B -0.05285 0.61312 0.92131 0.0329 Uiso calc R 1 . .
    H H7A 0.02902 0.44235 0.9412 0.0329 Uiso calc R 1 . .
    H H8 0.07957 0.01854 0.95149 0.0333 Uiso calc R 1 . .
    H H9 0.12243 -0.23709 1.00075 0.0370 Uiso calc R 1 . .
    H H10 0.41592 -0.06346 0.81974 0.0312 Uiso calc R 1 . .
    H H11 0.45427 -0.31402 0.8739 0.0330 Uiso calc R 1 . .
    H H12 0.59537 0.7028 0.60182 0.0363 Uiso calc R 1 . .
    H H13 0.75282 0.80224 0.659 0.0473 Uiso calc R 1 . .
    H H14 0.70869 0.70983 0.75891 0.0439 Uiso calc R 1 . .
    H H15 0.49388 0.53435 0.80057 0.0350 Uiso calc R 1 . .
    H H16B 0.38648 0.61772 0.55362 0.0349 Uiso calc R 1 . .
    H H17A 0.2927 0.45945 0.56184 0.0349 Uiso calc R 1 . .
    H H18C 0.49271 0.45663 0.56808 0.0349 Uiso calc R 1 . .
    H H19 -0.07407 0.26017 0.58795 0.0319 Uiso calc R 1 . .
    H H20 -0.29926 0.1537 0.561 0.0358 Uiso calc R 1 . .
    H H21 -0.35117 0.22499 0.74466 0.0280 Uiso calc R 1 . .
    H H22 -0.56868 0.11802 0.7132 0.0315 Uiso calc R 1 . .
    H H23 0.15861 -0.17759 0.56312 0.0320 Uiso calc R 1 . .
    H H24 0.31469 0.14613 1.05021 0.0285 Uiso calc R 1 . .
_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Br1 C30 . . 1.890(3) no
    Br2 C31 . . 1.906(3) no
    Ni1 O1 . . 2.079(2) yes
    Ni1 O2 . . 2.118(3) yes
    Ni1 N1 . . 2.110(3) yes
    Ni1 N2 . . 1.986(3) yes
    Ni1 N5 . . 2.116(3) yes
    Ni1 N6 . . 1.983(3) yes
    O1 C8 . . 1.272(4) no
    O2 C21 . . 1.279(4) no
    C34 O3 . . 1.324(4) yes
    C34 O4 . . 1.207(4) yes
    C27 O5 . . 1.300(4) yes
    C27 O6 . . 1.223(4) yes
    N1 C1 . . 1.354(5) no
    N1 C5 . . 1.339(4) no
    N2 N3 . . 1.380(3) no
    N2 C6 . . 1.290(4) no
    N3 C8 . . 1.337(5) no
    N4 C11 . . 1.339(5) no
    N4 C13 . . 1.338(4) no
    N5 C14 . . 1.364(4) no
    N5 C18 . . 1.340(5) no
    N6 N7 . . 1.380(4) no
    N6 C19 . . 1.297(4) no
    N7 C21 . . 1.332(4) no
    N8 C24 . . 1.343(4) no
    N8 C26 . . 1.344(5) no
    C1 C2 . . 1.391(5) no
    C1 C6 . . 1.484(4) n
    C2 C3 . . 1.394(4) no
    C3 C4 . . 1.379(5) no
    C4 C5 . . 1.392(5) no
    C6 C7 . . 1.485(5) no
    C8 C9 . . 1.499(4) no
    C9 C10 . . 1.391(4) no
    C9 C12 . . 1.383(5) no
    C10 C11 . . 1.387(5) no
    C12 C13 . . 1.384(5) no
    C14 C15 . . 1.394(5) no
    C14 C19 . . 1.482(6) no
    C15 C16 . . 1.387(7) no
    C16 C17 . . 1.373(6) no
    C17 C18 . . 1.392(5) no
    C19 C20 . . 1.488(5) no
    C21 C22 . . 1.506(5) no
    C22 C23 . . 1.395(5) no
    C22 C25 . . 1.394(5) no
    C23 C24 . . 1.378(6) no
    C25 C26 . . 1.385(6) no
    C27 C28 . . 1.508(6) no
    C28 C29 . . 1.399(5) no
    C28 C30 . . 1.391(5) no
    C29 C30 . 2_556 1.388(6) no
    C31 C32 . 2_657 1.385(5) no
    C31 C33 . . 1.394(5) no
    C32 C33 . . 1.406(4) no
    C33 C34 . . 1.509(5) no
    O3 H25 . . 0.840 no
    O5 H26 . . 0.840 no
    C2 H1 . . 0.950 no
    C3 H2 . . 0.950 no
    C4 H3 . . 0.950 no
    C5 H4 . . 0.950 no
    C7 H5C . . 0.980 no
    C7 H6B . . 0.980 no
    C7 H7A . . 0.980 no
    C10 H8 . . 0.950 no
    C11 H9 . . 0.950 no
    C12 H10 . . 0.950 no
    C13 H11 . . 0.950 no
    C15 H12 . . 0.950 no
    C16 H13 . . 0.950 no
    C17 H14 . . 0.950 no
    C18 H15 . . 0.950 no
    C20 H16B . . 0.980 no
    C20 H17A . . 0.980 no
    C20 H18C . . 0.980 no
    C23 H19 . . 0.950 no
    C24 H20 . . 0.950 no
    C25 H21 . . 0.950 no
    C26 H22 . . 0.950 no
    C29 H23 . . 0.950 no
    C32 H24 . . 0.950 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Ni1 O2 . . . 90.25(9) no
    O1 Ni1 N1 . . . 154.75(11) no
    O1 Ni1 N2 . . . 77.64(10) no
    O1 Ni1 N5 . . . 96.88(10) no
    O1 Ni1 N6 . . . 103.71(11) no
    O2 Ni1 N1 . . . 97.70(11) no
    O2 Ni1 N2 . . . 97.26(10) no
    O2 Ni1 N5 . . . 155.41(10) no
    O2 Ni1 N6 . . . 77.36(10) no
    N1 Ni1 N2 . . . 77.60(11) no
    N1 Ni1 N5 . . . 85.78(11) no
    N1 Ni1 N6 . . . 101.41(11) no
    N2 Ni1 N5 . . . 107.23(12) no
    N2 Ni1 N6 . . . 174.40(12) no
    N5 Ni1 N6 . . . 78.10(12) no
    Ni1 O1 C8 . . . 108.6(2) no
    Ni1 O2 C21 . . . 107.8(2) no
    Ni1 N1 C1 . . . 112.86(19) no
    Ni1 N1 C5 . . . 127.7(2) no
    C1 N1 C5 . . . 118.7(3) no
    Ni1 N2 N3 . . . 117.9(2) no
    Ni1 N2 C6 . . . 120.5(2) no
    N3 N2 C6 . . . 120.7(3) no
    N2 N3 C8 . . . 107.6(2) no
    C11 N4 C13 . . . 117.1(3) y
    Ni1 N5 C14 . . . 110.8(2) no
    Ni1 N5 C18 . . . 127.9(2) no
    C14 N5 C18 . . . 118.8(3) no
    Ni1 N6 N7 . . . 118.25(18) no
    Ni1 N6 C19 . . . 120.4(3) no
    N7 N6 C19 . . . 121.3(3) no
    N6 N7 C21 . . . 108.4(3) no
    C24 N8 C26 . . . 118.2(3) y
    N1 C1 C2 . . . 121.4(3) no
    N1 C1 C6 . . . 114.9(3) no
    C2 C1 C6 . . . 123.6(3) no
    C1 C2 C3 . . . 119.1(3) no
    C2 C3 C4 . . . 119.4(3) no
    C3 C4 C5 . . . 118.3(3) no
    N1 C5 C4 . . . 123.0(3) no
    N2 C6 C1 . . . 113.0(3) no
    N2 C6 C7 . . . 124.4(3) no
    C1 C6 C7 . . . 122.5(3) no
    O1 C8 N3 . . . 127.7(3) no
    O1 C8 C9 . . . 117.4(3) no
    N3 C8 C9 . . . 114.9(3) no
    C8 C9 C10 . . . 121.0(3) no
    C8 C9 C12 . . . 120.9(3) no
    C10 C9 C12 . . . 118.0(3) no
    C9 C10 C11 . . . 118.7(3) n
    N4 C11 C10 . . . 123.6(3) no
    C9 C12 C13 . . . 119.4(3) no
    N4 C13 C12 . . . 123.2(3) no
    N5 C14 C15 . . . 121.4(4) no
    N5 C14 C19 . . . 115.4(3) no
    C15 C14 C19 . . . 123.3(3) no
    C14 C15 C16 . . . 118.8(3) no
    C15 C16 C17 . . . 119.7(4) no
    C16 C17 C18 . . . 118.9(4) no
    N5 C18 C17 . . . 122.3(3) no
    N6 C19 C14 . . . 112.8(3) no
    N6 C19 C20 . . . 125.3(4) no
    C14 C19 C20 . . . 121.9(3) no
    O2 C21 N7 . . . 127.6(3) no
    O2 C21 C22 . . . 118.3(3) no
    N7 C21 C22 . . . 114.1(3) no
    C21 C22 C23 . . . 120.6(3) no
    C21 C22 C25 . . . 121.1(3) no
    C23 C22 C25 . . . 118.3(3) no
    C22 C23 C24 . . . 118.7(3) no
    N8 C24 C23 . . . 123.2(4) no
    C22 C25 C26 . . . 119.4(3) no
    N8 C26 C25 . . . 122.2(3) no
    O5 C27 O6 . . . 126.1(4) no
    O5 C27 C28 . . . 111.6(3) no
    O6 C27 C28 . . . 122.3(3) no
    C27 C28 C29 . . . 118.1(3) no
    C27 C28 C30 . . . 124.1(3) no
    C29 C28 C30 . . . 117.7(4) no
    C28 C29 C30 . . 2_556 121.3(3) no
    Br1 C30 C28 . . . 122.5(3) no
    Br1 C30 C29 . . 2_556 116.2(2) no
    C28 C30 C29 . . 2_556 121.1(3) no
    Br2 C31 C32 . . 2_657 115.4(3) no
    Br2 C31 C33 . . . 123.7(2) no
    C32 C31 C33 2_657 . . 121.0(3) no
    C31 C32 C33 2_657 . . 121.9(3) no
    C31 C33 C32 . . . 117.1(3) no
    C31 C33 C34 . . . 124.0(3) no
    C32 C33 C34 . . . 118.8(3) no
    O3 C34 O4 . . . 123.7(3) no
    O3 C34 C33 . . . 112.6(3) no
    O4 C34 C33 . . . 123.7(3) no
    C34 O3 H25 . . . 109.465 no
    C27 O5 H26 . . . 109.470 no
    C1 C2 H1 . . . 120.447 no
    C3 C2 H1 . . . 120.444 no
    C2 C3 H2 . . . 120.318 no
    C4 C3 H2 . . . 120.314 no
    C3 C4 H3 . . . 120.872 no
    C5 C4 H3 . . . 120.856 no
    N1 C5 H4 . . . 118.484 no
    C4 C5 H4 . . . 118.485 no
    C6 C7 H5C . . . 109.473 no
    C6 C7 H6B . . . 109.467 no
    C6 C7 H7A . . . 109.477 no
    H5C C7 H6B . . . 109.476 no
    H5C C7 H7A . . . 109.472 no
    H6B C7 H7A . . . 109.463 no
    C9 C10 H8 . . . 120.656 no
    C11 C10 H8 . . . 120.656 no
    N4 C11 H9 . . . 118.224 no
    C10 C11 H9 . . . 118.224 no
    C9 C12 H10 . . . 120.307 no
    C13 C12 H10 . . . 120.297 no
    N4 C13 H11 . . . 118.377 no
    C12 C13 H11 . . . 118.380 no
    C14 C15 H12 . . . 120.593 no
    C16 C15 H12 . . . 120.579 no
    C15 C16 H13 . . . 120.167 no
    C17 C16 H13 . . . 120.138 no
    C16 C17 H14 . . . 120.526 no
    C18 C17 H14 . . . 120.526 no
    N5 C18 H15 . . . 118.856 no
    C17 C18 H15 . . . 118.858 no
    C19 C20 H16B . . . 109.483 no
    C19 C20 H17A . . . 109.479 no
    C19 C20 H18C . . . 109.470 no
    H16B C20 H17A . . . 109.459 no
    H16B C20 H18C . . . 109.470 no
    H17A C20 H18C . . . 109.466 no
    C22 C23 H19 . . . 120.672 no
    C24 C23 H19 . . . 120.657 no
    N8 C24 H20 . . . 118.393 no
    C23 C24 H20 . . . 118.385 no
    C22 C25 H21 . . . 120.311 no
    C26 C25 H21 . . . 120.324 no
    N8 C26 H22 . . . 118.897 no
    C25 C26 H22 . . . 118.896 no
    C28 C29 H23 . . . 119.375 no
    C30 C29 H23 2_556 . . 119.374 no
    C31 C32 H24 2_657 . . 119.053 no
    C33 C32 H24 . . . 119.046 no
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 Ni1 O2 C21 . . . . -98.39(14) no
    O2 Ni1 O1 C8 . . . . -91.08(16) no
    O1 Ni1 N1 C1 . . . . -13.5(4) no
    O1 Ni1 N1 C5 . . . . 156.50(19) no
    N1 Ni1 O1 C8 . . . . 17.8(3) no
    O1 Ni1 N2 N3 . . . . -7.43(18) no
    O1 Ni1 N2 C6 . . . . -176.7(2) no
    N2 Ni1 O1 C8 . . . . 6.30(16) no
    O1 Ni1 N5 C14 . . . . 115.31(17) no
    O1 Ni1 N5 C18 . . . . -83.1(2) no
    N5 Ni1 O1 C8 . . . . 112.50(17) no
    O1 Ni1 N6 N7 . . . . 79.58(19) no
    O1 Ni1 N6 C19 . . . . -100.16(19) no
    N6 Ni1 O1 C8 . . . . -168.13(16) no
    O2 Ni1 N1 C1 . . . . 93.81(18) no
    O2 Ni1 N1 C5 . . . . -96.2(2) no
    N1 Ni1 O2 C21 . . . . 105.65(14) no
    O2 Ni1 N2 N3 . . . . 81.23(19) no
    O2 Ni1 N2 C6 . . . . -88.0(2) no
    N2 Ni1 O2 C21 . . . . -175.96(14) no
    O2 Ni1 N5 C14 . . . . 9.4(4) no
    O2 Ni1 N5 C18 . . . . 171.00(16) no
    N5 Ni1 O2 C21 . . . . 8.9(3) no
    O2 Ni1 N6 N7 . . . . -7.56(16) no
    O2 Ni1 N6 C19 . . . . 172.7(2) no
    N6 Ni1 O2 C21 . . . . 5.61(14) no
    N1 Ni1 N2 N3 . . . . 177.6(2) no
    N1 Ni1 N2 C6 . . . . 8.3(2) no
    N2 Ni1 N1 C1 . . . . -1.98(18) no
    N2 Ni1 N1 C5 . . . . 168.0(3) no
    N1 Ni1 N5 C14 . . . . -89.92(18) no
    N1 Ni1 N5 C18 . . . . 71.7(2) no
    N5 Ni1 N1 C1 . . . . -110.67(19) no
    N5 Ni1 N1 C5 . . . . 59.3(2) no
    N1 Ni1 N6 N7 . . . . -103.00(18) no
    N1 Ni1 N6 C19 . . . . 77.3(2) no
    N6 Ni1 N1 C1 . . . . 172.39(18) no
    N6 Ni1 N1 C5 . . . . -17.6(3) no
    N2 Ni1 N5 C14 . . . . -165.54(16) no
    N2 Ni1 N5 C18 . . . . -3.9(2) no
    N5 Ni1 N2 N3 . . . . -100.89(19) no
    N5 Ni1 N2 C6 . . . . 89.8(2) no
    N5 Ni1 N6 N7 . . . . 173.9(2) no
    N5 Ni1 N6 C19 . . . . -5.89(18) no
    N6 Ni1 N5 C14 . . . . 12.69(16) no
    N6 Ni1 N5 C18 . . . . 174.3(2) no
    Ni1 O1 C8 N3 . . . . -5.3(4) no
    Ni1 O1 C8 C9 . . . . 172.72(19) no
    Ni1 O2 C21 N7 . . . . -3.6(4) no
    Ni1 O2 C21 C22 . . . . 176.19(17) no
    Ni1 N1 C1 C2 . . . . 174.0(2) no
    Ni1 N1 C1 C6 . . . . -3.4(3) no
    Ni1 N1 C5 C4 . . . . -169.6(2) no
    C1 N1 C5 C4 . . . . -0.1(5) no
    C5 N1 C1 C2 . . . . 3.0(5) no
    C5 N1 C1 C6 . . . . -174.4(3) no
    Ni1 N2 N3 C8 . . . . 6.7(3) no
    Ni1 N2 C6 C1 . . . . -12.3(4) no
    Ni1 N2 C6 C7 . . . . 168.1(2) no
    N3 N2 C6 C1 . . . . 178.7(3) no
    N3 N2 C6 C7 . . . . -0.9(5) no
    C6 N2 N3 C8 . . . . 176.0(3) no
    N2 N3 C8 O1 . . . . -0.5(5) no
    N2 N3 C8 C9 . . . . -178.5(2) no
    C11 N4 C13 C12 . . . . -1.5(6) no
    C13 N4 C11 C10 . . . . 0.5(6) no
    Ni1 N5 C14 C15 . . . . 161.1(2) no
    Ni1 N5 C14 C19 . . . . -17.6(3) no
    Ni1 N5 C18 C17 . . . . -158.3(2) no
    C14 N5 C18 C17 . . . . 2.0(5) no
    C18 N5 C14 C15 . . . . -2.4(5) no
    C18 N5 C14 C19 . . . . 178.9(3) no
    Ni1 N6 N7 C21 . . . . 7.7(3) no
    Ni1 N6 C19 C14 . . . . -1.8(3) no
    Ni1 N6 C19 C20 . . . . 177.56(19) no
    N7 N6 C19 C14 . . . . 178.4(2) no
    N7 N6 C19 C20 . . . . -2.2(5) no
    C19 N6 N7 C21 . . . . -172.6(3) no
    N6 N7 C21 O2 . . . . -2.2(4) no
    N6 N7 C21 C22 . . . . 178.0(2) no
    C24 N8 C26 C25 . . . . 0.2(5) no
    C26 N8 C24 C23 . . . .  0.0(5) no
    N1 C1 C2 C3 . . . . -3.3(5) no
    N1 C1 C6 N2 . . . . 9.9(4) no
    N1 C1 C6 C7 . . . . -170.5(3) no
    C2 C1 C6 N2 . . . . -167.5(3) no
    C2 C1 C6 C7 . . . . 12.1(5) no
    C6 C1 C2 C3 . . . . 173.9(3) no
    C1 C2 C3 C4 . . . . 0.6(5) no
    C2 C3 C4 C5 . . . . 2.1(5) no
    C3 C4 C5 N1 . . . . -2.5(6) no
    O1 C8 C9 C10 . . . . -161.1(3) no
    O1 C8 C9 C12 . . . . 16.4(5) no
    N3 C8 C9 C10 . . . . 17.2(5) no
    N3 C8 C9 C12 . . . . -165.3(3) no
    C8 C9 C10 C11 . . . . 177.1(3) no
    C8 C9 C12 C13 . . . . -178.0(3) no
    C10 C9 C12 C13 . . . . -0.4(5) no
    C12 C9 C10 C11 . . . . -0.5(5) no
    C9 C10 C11 N4 . . . . 0.5(6) no
    C9 C12 C13 N4 . . . . 1.5(6) no
    N5 C14 C15 C16 . . . . 0.4(5) no
    N5 C14 C19 N6 . . . . 13.5(4) no
    N5 C14 C19 C20 . . . . -165.9(3) no
    C15 C14 C19 N6 . . . . -165.1(3) no
    C15 C14 C19 C20 . . . . 15.5(5) no
    C19 C14 C15 C16 . . . . 178.9(3) no
    C14 C15 C16 C17 . . . . 2.2(6) no
    C15 C16 C17 C18 . . . . -2.6(6) no
    C16 C17 C18 N5 . . . . 0.5(6) no
    O2 C21 C22 C23 . . . . -176.1(2) no
    O2 C21 C22 C25 . . . . 3.5(4) no
    N7 C21 C22 C23 . . . . 3.7(4) no
    N7 C21 C22 C25 . . . . -176.7(2) no
    C21 C22 C23 C24 . . . . 179.7(3) no
    C21 C22 C25 C26 . . . . -179.6(2) no
    C23 C22 C25 C26 . . . . 0.0(4) no
    C25 C22 C23 C24 . . . . 0.1(4) no
    C22 C23 C24 N8 . . . . -0.1(5) no
    C22 C25 C26 N8 . . . . -0.2(5) no
    O5 C27 C28 C29 . . . . -43.0(4) no
    O5 C27 C28 C30 . . . . 139.8(3) no
    O6 C27 C28 C29 . . . . 136.1(3) no
    O6 C27 C28 C30 . . . . -41.1(5) no
    C27 C28 C29 C30 . . . 2_556 -177.8(3) no
    C27 C28 C30 Br1 . . . . -8.3(5) no
    C27 C28 C30 C29 . . . 2_556 177.6(3) no
    C29 C28 C30 Br1 . . . . 174.6(3) no
    C29 C28 C30 C29 . . . 2_556 0.4(5) no
    C30 C28 C29 C30 . . . 2_556 -0.4(5) no
    C28 C29 C30 Br1 . . 2_556 2_556 174.9(3) no
    C28 C29 C30 C28 . . 2_556 2_556 0.5(5) no
    Br2 C31 C32 C33 . . 2_657 2_657 179.7(2) no
    Br2 C31 C33 C32 . . . . -179.7(2) no
    Br2 C31 C33 C34 . . . . -1.8(5) no
    C32 C31 C33 C32 2_657 . . . -0.2(5) no
    C32 C31 C33 C34 2_657 . . . 177.7(3) no
    C33 C31 C32 C33 . . 2_657 2_657 0.2(6) no
    C31 C32 C33 C31 2_657 . . . 0.2(5) no
    C31 C32 C33 C34 2_657 . . . -177.8(3) no
    C31 C33 C34 O3 . . . . 177.0(3) no
    C31 C33 C34 O4 . . . . -4.1(6) no
    C32 C33 C34 O3 . . . . -5.2(5) no
    C32 C33 C34 O4 . . . . 173.8(3) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O3 H25 N4 . . 1_565 0.84 1.87 2.706(4) 178 yes
    O5 H26 N8 . . 1_655 0.84 1.72 2.557(4) 172 yes
