#------------------------------------------------------------------------------
#$Date: 2020-10-10 08:30:51 +0300 (Sat, 10 Oct 2020) $
#$Revision: 258300 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/36/2243622.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243622
loop_
_publ_author_name
'Mbiangué, Yves Alain'
'Bijvédé, Alfred'
'Kenfack Tsobnang, Patrice'
'Wenger, Emmanuel'
'Lecomte, Claude'
_publ_section_title
;
 Crystal structure of diammonium bis[tris(oxamide
 dioxime-κ²N,N')nickel(II)]
 bis[tris(oxalato-κ²O,O')chromate(III)] 6.76-hydrate
;
_journal_coeditor_code           WM5586
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1732
_journal_page_last               1736
_journal_paper_doi               10.1107/S2056989020013390
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
;
(N H4)2 [Ni (C2 H6 N4 O3)3] [Cr (C2 O4)3], 6.76H2 O
;
_chemical_formula_moiety
;
2(H4 N +), 2(C6 H18 N12 Ni O6 2+), 2(C6 Cr O12 3-), 6.76(H2 O)
;
_chemical_formula_sum            'C24 H57.53 Cr2 N26 Ni2 O42.76'
_chemical_formula_weight         1616.12
_chemical_name_systematic
;Diammonium bis[tris(oxamide
dioxime-κ²N,N')nickel(II)] bis[tris(oxalato-κ²O,O')chromate(III)] 6.76-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.562(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8065(3)
_cell_length_b                   16.6719(4)
_cell_length_c                   37.2296(9)
_cell_measurement_reflns_used    25623
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      76.0580
_cell_measurement_theta_min      3.5580
_cell_volume                     6058.1(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Putz,
2018)
;
_computing_publication_material
;
WINGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Supernova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            97200
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.051
_diffrn_reflns_theta_min         3.566
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.742
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       block
_exptl_crystal_F_000             3319
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.029
_refine_ls_extinction_coef       0.00017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         12706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0596
_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)+(0.0870P)²+14.3935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                11294
_reflns_number_total             12706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5586sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243622
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr1 0.68174(6) 0.34082(4) 0.08081(2) 0.02787(16) Uani d 1 . .
Cr Cr2 0.97595(5) 0.84426(3) 0.17692(2) 0.01784(13) Uani d 1 . .
Ni Ni1 0.18292(6) 0.34083(3) 0.08024(2) 0.02253(15) Uani d 1 . .
Ni Ni2 0.47905(5) 0.84438(3) 0.17732(2) 0.01840(14) Uani d 1 . .
C C1 0.2393(4) 0.5086(2) 0.09426(9) 0.0286(7) Uani d 1 . .
C C2 0.1288(4) 0.5065(2) 0.06463(9) 0.0271(7) Uani d 1 . .
C C3 0.1932(3) 0.3064(2) 0.00496(9) 0.0248(6) Uani d 1 . .
C C4 0.0974(3) 0.2453(2) 0.01735(9) 0.0256(7) Uani d 1 . .
C C5 0.2559(3) 0.2231(2) 0.13544(10) 0.0292(7) Uani d 1 . .
C C6 0.1685(3) 0.2812(2) 0.15249(9) 0.0248(6) Uani d 1 . .
C C7 0.4432(3) 0.98703(19) 0.21879(9) 0.0222(6) Uani d 1 . .
C C8 0.5383(3) 1.01223(19) 0.19201(9) 0.0209(6) Uani d 1 . .
C C9 0.4447(3) 0.69710(19) 0.21655(9) 0.0221(6) Uani d 1 . .
C C10 0.5546(3) 0.74110(19) 0.23883(8) 0.0209(6) Uani d 1 . .
C C11 0.4931(3) 0.7777(2) 0.10617(9) 0.0235(6) Uani d 1 . .
C C12 0.3911(3) 0.8438(2) 0.10062(9) 0.0261(7) Uani d 1 . .
C C13 0.7688(4) 0.4982(2) 0.09099(11) 0.0367(8) Uani d 1 . .
C C14 0.6267(4) 0.5024(2) 0.06938(10) 0.0345(8) Uani d 1 . .
C C15 0.7034(4) 0.2972(2) 0.00937(10) 0.0321(8) Uani d 1 . .
C C16 0.5863(4) 0.2458(2) 0.02192(10) 0.0333(8) Uani d 1 . .
C C17 0.7617(4) 0.2274(2) 0.13340(10) 0.0312(7) Uani d 1 . .
C C18 0.6527(4) 0.2806(2) 0.14923(10) 0.0309(7) Uani d 1 . .
C C19 0.9164(3) 0.98494(19) 0.21210(9) 0.0236(6) Uani d 1 . .
C C20 1.0438(3) 1.0043(2) 0.19202(9) 0.0239(6) Uani d 1 . .
C C21 0.9078(3) 0.7118(2) 0.21691(9) 0.0251(6) Uani d 1 . .
C C22 1.0451(3) 0.74359(19) 0.23552(9) 0.0228(6) Uani d 1 . .
C C23 1.0169(3) 0.7775(2) 0.11045(9) 0.0250(7) Uani d 1 . .
C C24 0.8931(4) 0.8354(2) 0.10380(9) 0.0259(7) Uani d 1 . .
N N1 0.2938(3) 0.43929(18) 0.10155(8) 0.0266(6) Uani d 1 . .
N N2 0.0678(3) 0.43760(17) 0.06127(8) 0.0255(6) Uani d 1 . .
N N3 0.2680(4) 0.5798(2) 0.11054(9) 0.0376(7) Uani d 1 . .
H H3A 0.331779 0.582867 0.128817 0.045 Uiso calc 1 . .
H H3B 0.222891 0.623128 0.102882 0.045 Uiso calc 1 . .
N N4 0.0990(3) 0.57149(19) 0.04458(9) 0.0357(7) Uani d 1 . .
H H4A 0.031976 0.570028 0.027065 0.043 Uiso calc 1 . .
H H4B 0.146263 0.615901 0.048862 0.043 Uiso calc 1 . .
N N5 0.2674(3) 0.34121(17) 0.03123(8) 0.0257(6) Uani d 1 . .
N N6 0.0671(3) 0.25722(17) 0.05017(8) 0.0254(6) Uani d 1 . .
N N7 0.1942(3) 0.32244(19) -0.02999(8) 0.0305(6) Uani d 1 . .
H H7A 0.248845 0.359848 -0.037113 0.037 Uiso calc 1 . .
H H7B 0.140095 0.295671 -0.046000 0.037 Uiso calc 1 . .
N N8 0.0538(4) 0.1854(2) -0.00403(9) 0.0364(7) Uani d 1 . .
H H8A -0.001209 0.148844 0.003653 0.044 Uiso calc 1 . .
H H8B 0.079798 0.182109 -0.025952 0.044 Uiso calc 1 . .
N N9 0.3001(3) 0.24949(19) 0.10590(8) 0.0288(6) Uani d 1 . .
N N10 0.0988(3) 0.32704(17) 0.12955(7) 0.0237(5) Uani d 1 . .
N N11 0.2827(4) 0.1515(2) 0.15068(10) 0.0395(8) Uani d 1 . .
H H11A 0.335046 0.117009 0.140537 0.047 Uiso calc 1 . .
H H11B 0.247894 0.138823 0.170849 0.047 Uiso calc 1 . .
N N12 0.1710(3) 0.2831(2) 0.18860(8) 0.0318(7) Uani d 1 . .
H H12A 0.121272 0.318537 0.199025 0.038 Uiso calc 1 . .
H H12B 0.222490 0.248919 0.201840 0.038 Uiso calc 1 . .
N N13 0.3875(3) 0.91758(16) 0.21219(7) 0.0205(5) Uani d 1 . .
N N14 0.5787(3) 0.95297(16) 0.17310(7) 0.0207(5) Uani d 1 . .
N N15 0.4270(3) 1.03191(19) 0.24762(8) 0.0341(7) Uani d 1 . .
H H15A 0.374909 1.014818 0.264004 0.041 Uiso calc 1 . .
H H15B 0.468299 1.078682 0.250302 0.041 Uiso calc 1 . .
N N16 0.5712(3) 1.08961(17) 0.18838(8) 0.0273(6) Uani d 1 . .
H H16A 0.625112 1.104020 0.171938 0.033 Uiso calc 1 . .
H H16B 0.538972 1.126012 0.202437 0.033 Uiso calc 1 . .
N N17 0.3809(3) 0.74086(15) 0.19129(7) 0.0205(5) Uani d 1 . .
N N18 0.6005(3) 0.80218(16) 0.22246(7) 0.0208(5) Uani d 1 . .
N N19 0.4225(3) 0.62018(18) 0.22271(9) 0.0329(7) Uani d 1 . .
H H19A 0.359445 0.593874 0.208994 0.040 Uiso calc 1 . .
H H19B 0.470900 0.595377 0.240508 0.040 Uiso calc 1 . .
N N20 0.5941(3) 0.71809(18) 0.27266(8) 0.0269(6) Uani d 1 . .
H H20A 0.656989 0.745600 0.285873 0.032 Uiso calc 1 . .
H H20B 0.557078 0.675429 0.281707 0.032 Uiso calc 1 . .
N N21 0.5652(3) 0.78076(16) 0.13698(7) 0.0218(5) Uani d 1 . .
N N22 0.3539(3) 0.87233(17) 0.13046(7) 0.0228(5) Uani d 1 . .
N N23 0.4997(3) 0.72258(19) 0.08063(8) 0.0316(6) Uani d 1 . .
H H23A 0.558307 0.682665 0.083907 0.038 Uiso calc 1 . .
H H23B 0.445489 0.725997 0.060416 0.038 Uiso calc 1 . .
N N24 0.3494(4) 0.8678(2) 0.06708(9) 0.0432(8) Uani d 1 . .
H H24A 0.289947 0.907220 0.063583 0.052 Uiso calc 1 . .
H H24B 0.381349 0.844116 0.048499 0.052 Uiso calc 1 . .
N N1H 0.9853(4) 0.5775(2) 0.16293(10) 0.0448(8) Uani d 1 . .
N N2H 0.2033(10) 0.0523(4) 0.0669(2) 0.126(3) Uani d 1 . .
O O1 0.3892(3) 0.44158(17) 0.13244(7) 0.0343(6) Uani d 1 . .
H H1 0.449200 0.406220 0.130726 0.052 Uiso calc 1 . .
O O2 -0.0262(3) 0.43808(16) 0.03019(7) 0.0347(6) Uani d 1 . .
H H2 -0.089775 0.405527 0.032868 0.052 Uiso calc 1 . .
O O3 0.3422(3) 0.40429(17) 0.01736(7) 0.0351(6) Uani d 1 . .
H H3 0.407626 0.416998 0.032529 0.053 Uiso calc 1 . .
O O4 -0.0117(3) 0.19277(15) 0.06173(7) 0.0332(6) Uani d 1 . .
H H4 -0.066035 0.209934 0.076079 0.050 Uiso calc 1 . .
O O5 0.3719(3) 0.18831(17) 0.08945(8) 0.0417(7) Uani d 1 . .
H H5 0.436217 0.208659 0.079201 0.063 Uiso calc 1 . .
O O6 0.0285(3) 0.38670(16) 0.14740(7) 0.0312(5) Uani d 1 . .
H H6 -0.037500 0.404011 0.133464 0.047 Uiso calc 1 . .
O O7 0.3165(2) 0.89258(14) 0.24155(6) 0.0253(5) Uani d 1 . .
H H7 0.255297 0.859568 0.234264 0.038 Uiso calc 1 . .
O O8 0.6582(2) 0.98038(14) 0.14605(6) 0.0265(5) Uani d 1 . .
H H8 0.702345 0.941823 0.138398 0.040 Uiso calc 1 . .
O O9 0.2908(2) 0.69258(14) 0.16882(7) 0.0264(5) Uani d 1 . .
H H9 0.224378 0.720445 0.160032 0.040 Uiso calc 1 . .
O O10 0.6920(2) 0.84692(14) 0.24630(6) 0.0263(5) Uani d 1 . .
H H10 0.746129 0.872557 0.234430 0.039 Uiso calc 1 . .
O O11 0.6481(2) 0.71123(14) 0.14187(7) 0.0280(5) Uani d 1 . .
H H11 0.713488 0.720234 0.157638 0.042 Uiso calc 1 . .
O O12 0.2674(3) 0.93955(16) 0.12412(7) 0.0352(6) Uani d 1 . .
H H12 0.212831 0.941987 0.140145 0.053 Uiso calc 1 . .
O O13 0.8061(3) 0.42528(16) 0.10084(7) 0.0322(5) Uani d 1 . .
O O14 0.5692(3) 0.43221(16) 0.06414(7) 0.0317(5) Uani d 1 . .
O O15 0.8365(3) 0.55867(19) 0.09739(9) 0.0482(7) Uani d 1 . .
O O16 0.5786(3) 0.56575(18) 0.05959(8) 0.0438(7) Uani d 1 . .
O O17 0.7682(3) 0.33748(16) 0.03526(7) 0.0313(5) Uani d 1 . .
O O18 0.5585(3) 0.26170(16) 0.05446(7) 0.0326(5) Uani d 1 . .
O O19 0.7289(3) 0.29564(18) -0.02222(7) 0.0390(6) Uani d 1 . .
O O20 0.5311(3) 0.1948(2) 0.00224(8) 0.0444(7) Uani d 1 . .
O O21 0.7961(3) 0.25263(16) 0.10273(7) 0.0305(5) Uani d 1 . .
O O22 0.5947(3) 0.33159(16) 0.12630(7) 0.0303(5) Uani d 1 . .
O O23 0.8071(3) 0.16760(17) 0.14945(8) 0.0399(6) Uani d 1 . .
O O24 0.6293(3) 0.27345(19) 0.18052(7) 0.0427(7) Uani d 1 . .
O O25 0.8708(2) 0.91302(13) 0.20658(6) 0.0220(4) Uani d 1 . .
O O26 1.0842(2) 0.94373(13) 0.17383(6) 0.0229(4) Uani d 1 . .
O O27 0.8682(3) 1.03459(15) 0.23084(7) 0.0326(6) Uani d 1 . .
O O28 1.0950(3) 1.07009(15) 0.19461(8) 0.0357(6) Uani d 1 . .
O O29 0.8653(2) 0.75077(13) 0.18774(6) 0.0234(5) Uani d 1 . .
O O30 1.0915(2) 0.80565(13) 0.21976(6) 0.0223(4) Uani d 1 . .
O O31 0.8507(3) 0.65533(15) 0.22965(8) 0.0365(6) Uani d 1 . .
O O32 1.0993(3) 0.71118(15) 0.26239(7) 0.0314(5) Uani d 1 . .
O O33 1.0756(2) 0.78179(14) 0.14334(6) 0.0244(5) Uani d 1 . .
O O34 0.8593(2) 0.87042(14) 0.13244(6) 0.0237(5) Uani d 1 . .
O O35 1.0517(3) 0.73358(17) 0.08720(7) 0.0361(6) Uani d 1 . .
O O36 0.8374(3) 0.84520(17) 0.07336(7) 0.0358(6) Uani d 1 . .
O O1W 0.2328(3) 0.4997(2) 0.19080(8) 0.0437(7) Uani d 1 . .
O O2W 0.4899(5) 0.4035(2) 0.21006(10) 0.0508(14) Uani d 0.797(12) . .
O O3W 0.6077(4) 0.5443(2) 0.15144(10) 0.0478(13) Uani d 0.840(11) . .
O O4W 0.7854(4) 0.4944(2) 0.20708(11) 0.0513(14) Uani d 0.835(11) . .
O O5W 0.4730(9) 0.0484(4) 0.0306(2) 0.099(3) Uani d 0.692(14) . .
O O6W -0.1286(6) 0.0307(3) -0.00672(16) 0.082(2) Uani d 0.878(14) . .
O O7W 0.9316(5) 0.0544(2) 0.10722(12) 0.0657(16) Uani d 0.909(13) . .
O O8W 0.7410(7) 0.9990(3) 0.05478(16) 0.083(2) Uani d 0.812(14) . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O14 Cr1 O13 . . 82.64(11) ?
O14 Cr1 O17 . . 91.47(11) ?
O13 Cr1 O17 . . 92.52(11) ?
O14 Cr1 O22 . . 93.18(11) ?
O13 Cr1 O22 . . 91.98(11) ?
O17 Cr1 O22 . . 173.90(11) ?
O14 Cr1 O21 . . 174.18(11) ?
O13 Cr1 O21 . . 94.01(11) ?
O17 Cr1 O21 . . 93.44(11) ?
O22 Cr1 O21 . . 82.14(10) ?
O14 Cr1 O18 . . 93.64(11) ?
O13 Cr1 O18 . . 172.69(11) ?
O17 Cr1 O18 . . 81.25(11) ?
O22 Cr1 O18 . . 94.52(11) ?
O21 Cr1 O18 . . 90.21(11) ?
O25 Cr2 O33 . . 174.63(10) ?
O25 Cr2 O29 . . 91.00(9) ?
O33 Cr2 O29 . . 91.63(10) ?
O25 Cr2 O34 . . 92.86(10) ?
O33 Cr2 O34 . . 82.31(10) ?
O29 Cr2 O34 . . 93.49(10) ?
O25 Cr2 O30 . . 91.60(10) ?
O33 Cr2 O30 . . 93.40(10) ?
O29 Cr2 O30 . . 81.99(9) ?
O34 Cr2 O30 . . 173.71(10) ?
O25 Cr2 O26 . . 81.77(9) ?
O33 Cr2 O26 . . 96.01(10) ?
O29 Cr2 O26 . . 171.07(10) ?
O34 Cr2 O26 . . 92.11(10) ?
O30 Cr2 O26 . . 92.92(9) ?
N2 Ni1 N6 . . 95.09(12) ?
N2 Ni1 N5 . . 87.03(11) ?
N6 Ni1 N5 . . 76.71(11) ?
N2 Ni1 N9 . . 172.73(12) ?
N6 Ni1 N9 . . 90.29(12) ?
N5 Ni1 N9 . . 98.98(11) ?
N2 Ni1 N1 . . 76.20(12) ?
N6 Ni1 N1 . . 168.70(12) ?
N5 Ni1 N1 . . 95.42(11) ?
N9 Ni1 N1 . . 99.03(13) ?
N2 Ni1 N10 . . 97.90(11) ?
N6 Ni1 N10 . . 99.13(11) ?
N5 Ni1 N10 . . 173.87(12) ?
N9 Ni1 N10 . . 76.38(11) ?
N1 Ni1 N10 . . 89.31(11) ?
N13 Ni2 N17 . . 95.42(10) ?
N13 Ni2 N14 . . 76.50(10) ?
N17 Ni2 N14 . . 169.69(11) ?
N13 Ni2 N21 . . 172.83(11) ?
N17 Ni2 N21 . . 89.29(11) ?
N14 Ni2 N21 . . 99.39(10) ?
N13 Ni2 N18 . . 86.67(11) ?
N17 Ni2 N18 . . 76.06(10) ?
N14 Ni2 N18 . . 96.84(11) ?
N21 Ni2 N18 . . 99.75(11) ?
N13 Ni2 N22 . . 97.94(11) ?
N17 Ni2 N22 . . 98.42(11) ?
N14 Ni2 N22 . . 89.14(11) ?
N21 Ni2 N22 . . 75.97(11) ?
N18 Ni2 N22 . . 173.19(11) ?
N1 C1 N3 . . 128.9(3) ?
N1 C1 C2 . . 113.3(3) ?
N3 C1 C2 . . 117.7(3) ?
N2 C2 N4 . . 126.4(3) ?
N2 C2 C1 . . 113.2(3) ?
N4 C2 C1 . . 120.4(3) ?
N5 C3 N7 . . 126.2(3) ?
N5 C3 C4 . . 113.4(3) ?
N7 C3 C4 . . 120.4(3) ?
N6 C4 N8 . . 126.3(3) ?
N6 C4 C3 . . 113.3(3) ?
N8 C4 C3 . . 120.5(3) ?
N9 C5 N11 . . 126.5(3) ?
N9 C5 C6 . . 113.4(3) ?
N11 C5 C6 . . 120.1(3) ?
N10 C6 N12 . . 127.3(3) ?
N10 C6 C5 . . 113.3(3) ?
N12 C6 C5 . . 119.3(3) ?
N13 C7 N15 . . 125.1(3) ?
N13 C7 C8 . . 113.9(3) ?
N15 C7 C8 . . 120.9(3) ?
N14 C8 N16 . . 126.1(3) ?
N14 C8 C7 . . 113.1(3) ?
N16 C8 C7 . . 120.8(3) ?
N17 C9 N19 . . 126.3(3) ?
N17 C9 C10 . . 113.4(3) ?
N19 C9 C10 . . 120.2(3) ?
N18 C10 N20 . . 126.1(3) ?
N18 C10 C9 . . 113.1(3) ?
N20 C10 C9 . . 120.7(3) ?
N21 C11 N23 . . 127.2(3) ?
N21 C11 C12 . . 113.4(3) ?
N23 C11 C12 . . 119.4(3) ?
N22 C12 N24 . . 127.3(3) ?
N22 C12 C11 . . 113.3(3) ?
N24 C12 C11 . . 119.4(3) ?
O15 C13 O13 . . 125.5(4) ?
O15 C13 C14 . . 120.8(4) ?
O13 C13 C14 . . 113.7(3) ?
O16 C14 O14 . . 126.3(4) ?
O16 C14 C13 . . 120.5(4) ?
O14 C14 C13 . . 113.1(3) ?
O19 C15 O17 . . 126.6(4) ?
O19 C15 C16 . . 120.4(3) ?
O17 C15 C16 . . 113.0(3) ?
O20 C16 O18 . . 125.9(4) ?
O20 C16 C15 . . 120.5(3) ?
O18 C16 C15 . . 113.6(3) ?
O23 C17 O21 . . 125.7(4) ?
O23 C17 C18 . . 120.8(3) ?
O21 C17 C18 . . 113.5(3) ?
O24 C18 O22 . . 125.8(4) ?
O24 C18 C17 . . 120.7(3) ?
O22 C18 C17 . . 113.6(3) ?
O27 C19 O25 . . 125.5(3) ?
O27 C19 C20 . . 121.0(3) ?
O25 C19 C20 . . 113.6(3) ?
O28 C20 O26 . . 127.1(3) ?
O28 C20 C19 . . 120.0(3) ?
O26 C20 C19 . . 113.0(3) ?
O31 C21 O29 . . 126.3(3) ?
O31 C21 C22 . . 120.3(3) ?
O29 C21 C22 . . 113.4(3) ?
O32 C22 O30 . . 125.8(3) ?
O32 C22 C21 . . 120.6(3) ?
O30 C22 C21 . . 113.6(3) ?
O35 C23 O33 . . 125.3(3) ?
O35 C23 C24 . . 122.2(3) ?
O33 C23 C24 . . 112.5(3) ?
O36 C24 O34 . . 125.5(3) ?
O36 C24 C23 . . 120.3(3) ?
O34 C24 C23 . . 114.2(3) ?
C1 N1 O1 . . 112.1(3) ?
C1 N1 Ni1 . . 115.8(2) ?
O1 N1 Ni1 . . 127.8(2) ?
C2 N2 O2 . . 109.5(3) ?
C2 N2 Ni1 . . 115.4(2) ?
O2 N2 Ni1 . . 125.5(2) ?
C1 N3 H3A . . 120.0 ?
C1 N3 H3B . . 120.0 ?
H3A N3 H3B . . 120.0 ?
C2 N4 H4A . . 120.0 ?
C2 N4 H4B . . 120.0 ?
H4A N4 H4B . . 120.0 ?
C3 N5 O3 . . 109.4(3) ?
C3 N5 Ni1 . . 114.8(2) ?
O3 N5 Ni1 . . 126.2(2) ?
C4 N6 O4 . . 110.5(3) ?
C4 N6 Ni1 . . 116.7(2) ?
O4 N6 Ni1 . . 129.6(2) ?
C3 N7 H7A . . 120.0 ?
C3 N7 H7B . . 120.0 ?
H7A N7 H7B . . 120.0 ?
C4 N8 H8A . . 120.0 ?
C4 N8 H8B . . 120.0 ?
H8A N8 H8B . . 120.0 ?
C5 N9 O5 . . 110.1(3) ?
C5 N9 Ni1 . . 115.0(2) ?
O5 N9 Ni1 . . 127.2(2) ?
C6 N10 O6 . . 110.9(3) ?
C6 N10 Ni1 . . 114.6(2) ?
O6 N10 Ni1 . . 125.9(2) ?
C5 N11 H11A . . 120.0 ?
C5 N11 H11B . . 120.0 ?
H11A N11 H11B . . 120.0 ?
C6 N12 H12A . . 120.0 ?
C6 N12 H12B . . 120.0 ?
H12A N12 H12B . . 120.0 ?
C7 N13 O7 . . 110.3(2) ?
C7 N13 Ni2 . . 116.7(2) ?
O7 N13 Ni2 . . 126.31(19) ?
C8 N14 O8 . . 111.1(2) ?
C8 N14 Ni2 . . 117.0(2) ?
O8 N14 Ni2 . . 129.50(19) ?
C7 N15 H15A . . 120.0 ?
C7 N15 H15B . . 120.0 ?
H15A N15 H15B . . 120.0 ?
C8 N16 H16A . . 120.0 ?
C8 N16 H16B . . 120.0 ?
H16A N16 H16B . . 120.0 ?
C9 N17 O9 . . 109.8(2) ?
C9 N17 Ni2 . . 116.6(2) ?
O9 N17 Ni2 . . 127.4(2) ?
C10 N18 O10 . . 110.5(3) ?
C10 N18 Ni2 . . 116.6(2) ?
O10 N18 Ni2 . . 127.34(19) ?
C9 N19 H19A . . 120.0 ?
C9 N19 H19B . . 120.0 ?
H19A N19 H19B . . 120.0 ?
C10 N20 H20A . . 120.0 ?
C10 N20 H20B . . 120.0 ?
H20A N20 H20B . . 120.0 ?
C11 N21 O11 . . 109.9(3) ?
C11 N21 Ni2 . . 115.9(2) ?
O11 N21 Ni2 . . 126.2(2) ?
C12 N22 O12 . . 111.3(3) ?
C12 N22 Ni2 . . 116.4(2) ?
O12 N22 Ni2 . . 127.8(2) ?
C11 N23 H23A . . 120.0 ?
C11 N23 H23B . . 120.0 ?
H23A N23 H23B . . 120.0 ?
C12 N24 H24A . . 120.0 ?
C12 N24 H24B . . 120.0 ?
H24A N24 H24B . . 120.0 ?
N1 O1 H1 . . 109.5 ?
N2 O2 H2 . . 109.5 ?
N5 O3 H3 . . 109.5 ?
N6 O4 H4 . . 109.5 ?
N9 O5 H5 . . 109.5 ?
N10 O6 H6 . . 109.5 ?
N13 O7 H7 . . 109.5 ?
N14 O8 H8 . . 109.5 ?
N17 O9 H9 . . 109.5 ?
N18 O10 H10 . . 109.5 ?
N21 O11 H11 . . 109.5 ?
N22 O12 H12 . . 109.5 ?
C13 O13 Cr1 . . 114.4(2) ?
C14 O14 Cr1 . . 115.5(2) ?
C15 O17 Cr1 . . 115.9(2) ?
C16 O18 Cr1 . . 115.2(2) ?
C17 O21 Cr1 . . 114.9(2) ?
C18 O22 Cr1 . . 114.7(2) ?
C19 O25 Cr2 . . 116.2(2) ?
C20 O26 Cr2 . . 115.4(2) ?
C21 O29 Cr2 . . 115.5(2) ?
C22 O30 Cr2 . . 115.3(2) ?
C23 O33 Cr2 . . 115.3(2) ?
C24 O34 Cr2 . . 114.9(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 O14 . 1.947(3) yes
Cr1 O13 . 1.962(3) yes
Cr1 O17 . 1.969(3) yes
Cr1 O22 . 1.975(2) yes
Cr1 O21 . 1.977(3) yes
Cr1 O18 . 1.983(3) yes
Cr2 O25 . 1.954(2) yes
Cr2 O33 . 1.959(2) yes
Cr2 O29 . 1.963(2) yes
Cr2 O34 . 1.968(2) yes
Cr2 O30 . 1.973(2) yes
Cr2 O26 . 1.979(2) yes
Ni1 N2 . 2.055(3) yes
Ni1 N6 . 2.059(3) yes
Ni1 N5 . 2.076(3) yes
Ni1 N9 . 2.083(3) yes
Ni1 N1 . 2.083(3) yes
Ni1 N10 . 2.097(3) yes
Ni2 N13 . 2.051(3) yes
Ni2 N17 . 2.067(3) yes
Ni2 N14 . 2.071(3) yes
Ni2 N21 . 2.083(3) yes
Ni2 N18 . 2.086(3) yes
Ni2 N22 . 2.086(3) yes
C1 N1 . 1.291(5) ?
C1 N3 . 1.350(5) ?
C1 C2 . 1.470(5) ?
C2 N2 . 1.295(5) ?
C2 N4 . 1.333(5) ?
C3 N5 . 1.298(5) ?
C3 N7 . 1.329(4) ?
C3 C4 . 1.489(5) ?
C4 N6 . 1.300(4) ?
C4 N8 . 1.322(5) ?
C5 N9 . 1.298(5) ?
C5 N11 . 1.337(5) ?
C5 C6 . 1.478(5) ?
C6 N10 . 1.291(4) ?
C6 N12 . 1.342(4) ?
C7 N13 . 1.294(4) ?
C7 N15 . 1.331(4) ?
C7 C8 . 1.490(4) ?
C8 N14 . 1.297(4) ?
C8 N16 . 1.340(4) ?
C9 N17 . 1.301(4) ?
C9 N19 . 1.324(4) ?
C9 C10 . 1.488(4) ?
C10 N18 . 1.290(4) ?
C10 N20 . 1.338(4) ?
C11 N21 . 1.289(4) ?
C11 N23 . 1.328(4) ?
C11 C12 . 1.489(5) ?
C12 N22 . 1.293(4) ?
C12 N24 . 1.337(5) ?
C13 O15 . 1.217(5) ?
C13 O13 . 1.312(5) ?
C13 C14 . 1.541(6) ?
C14 O16 . 1.199(5) ?
C14 O14 . 1.306(5) ?
C15 O19 . 1.226(5) ?
C15 O17 . 1.290(5) ?
C15 C16 . 1.542(5) ?
C16 O20 . 1.215(5) ?
C16 O18 . 1.295(5) ?
C17 O23 . 1.223(5) ?
C17 O21 . 1.292(4) ?
C17 C18 . 1.549(5) ?
C18 O24 . 1.215(5) ?
C18 O22 . 1.297(5) ?
C19 O27 . 1.208(4) ?
C19 O25 . 1.289(4) ?
C19 C20 . 1.551(4) ?
C20 O28 . 1.206(4) ?
C20 O26 . 1.299(4) ?
C21 O31 . 1.215(4) ?
C21 O29 . 1.299(4) ?
C21 C22 . 1.547(5) ?
C22 O32 . 1.213(4) ?
C22 O30 . 1.294(4) ?
C23 O35 . 1.208(4) ?
C23 O33 . 1.303(4) ?
C23 C24 . 1.553(5) ?
C24 O36 . 1.220(4) ?
C24 O34 . 1.287(4) ?
N1 O1 . 1.410(4) ?
N2 O2 . 1.407(4) ?
N3 H3A . 0.88 ?
N3 H3B . 0.88 ?
N4 H4A . 0.88 ?
N4 H4B . 0.88 ?
N5 O3 . 1.408(4) ?
N6 O4 . 1.415(4) ?
N7 H7A . 0.88 ?
N7 H7B . 0.88 ?
N8 H8A . 0.88 ?
N8 H8B . 0.88 ?
N9 O5 . 1.412(4) ?
N10 O6 . 1.413(4) ?
N11 H11A . 0.88 ?
N11 H11B . 0.88 ?
N12 H12A . 0.88 ?
N12 H12B . 0.88 ?
N13 O7 . 1.414(3) ?
N14 O8 . 1.408(3) ?
N15 H15A . 0.88 ?
N15 H15B . 0.88 ?
N16 H16A . 0.88 ?
N16 H16B . 0.88 ?
N17 O9 . 1.409(3) ?
N18 O10 . 1.412(3) ?
N19 H19A . 0.88 ?
N19 H19B . 0.88 ?
N20 H20A . 0.88 ?
N20 H20B . 0.88 ?
N21 O11 . 1.417(3) ?
N22 O12 . 1.412(3) ?
N23 H23A . 0.88 ?
N23 H23B . 0.88 ?
N24 H24A . 0.88 ?
N24 H24B . 0.88 ?
O1 H1 . 0.84 ?
O2 H2 . 0.84 ?
O3 H3 . 0.84 ?
O4 H4 . 0.84 ?
O5 H5 . 0.84 ?
O6 H6 . 0.84 ?
O7 H7 . 0.84 ?
O8 H8 . 0.84 ?
O9 H9 . 0.84 ?
O10 H10 . 0.84 ?
O11 H11 . 0.84 ?
O12 H12 . 0.84 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
N3 H3A O9 . 0.88 2.42 2.863(4) 111.9 yes
N3 H3B O35 1_455 0.88 2.52 3.387(4) 167.6 yes
N4 H4A O2 3_565 0.88 2.13 2.811(4) 133.5 yes
N4 H4B O19 3_665 0.88 2.21 2.954(4) 141.7 yes
N4 H4B O35 1_455 0.88 2.65 3.190(4) 121.0 yes
N7 H7A O16 3_665 0.88 2.32 3.183(4) 167.2 yes
N7 H7B O35 3_665 0.88 2.36 3.198(4) 159.2 yes
N7 H7B O36 3_665 0.88 2.58 3.228(4) 131.4 yes
N8 H8A O6W . 0.88 2.34 3.135(6) 149.6 yes
N8 H8B O36 3_665 0.88 2.06 2.932(4) 168.6 yes
N11 H11B O28 1_445 0.88 2.14 2.913(4) 145.5 yes
N12 H12A O7 2_545 0.88 2.56 3.170(4) 127.6 yes
N12 H12B O32 2_645 0.88 2.18 3.007(4) 155.4 yes
N15 H15A O1W 2 0.88 2.09 2.948(4) 166.2 yes
N15 H15B O31 2_655 0.88 2.25 3.057(4) 151.5 yes
N15 H15B O32 2_655 0.88 2.34 3.020(4) 134.0 yes
N16 H16A O23 1_565 0.88 2.30 3.129(4) 156.6 yes
N16 H16B O32 2_655 0.88 2.43 3.295(4) 167.0 yes
N19 H19A O1W . 0.88 2.07 2.912(4) 158.7 yes
N19 H19B O27 2_645 0.88 2.08 2.924(4) 160.4 yes
N19 H19B O28 2_645 0.88 2.59 3.210(4) 127.8 yes
N20 H20A O24 2_655 0.88 2.38 3.215(4) 158.4 yes
N20 H20B O27 2_645 0.88 2.52 3.086(4) 123.0 yes
N20 H20B O28 2_645 0.88 2.52 3.383(4) 167.9 yes
N23 H23A O16 . 0.88 2.17 2.858(4) 135.0 yes
N23 H23B O19 3_665 0.88 2.15 2.983(4) 158.8 yes
N24 H24A N2H 1_565 0.88 2.57 3.394(8) 156.0 yes
N24 H24B O20 3_665 0.88 2.25 3.116(4) 170.2 yes
O1 H1 O22 . 0.84 1.91 2.750(4) 176.0 yes
O2 H2 O17 1_455 0.84 1.81 2.644(4) 175.7 yes
O3 H3 O14 . 0.84 1.90 2.730(4) 171.4 yes
O4 H4 O21 1_455 0.84 1.89 2.726(4) 172.2 yes
O5 H5 O18 . 0.84 1.81 2.647(4) 172.5 yes
O6 H6 O13 1_455 0.84 1.90 2.727(4) 170.7 yes
O7 H7 O30 1_455 0.84 1.87 2.698(3) 166.8 yes
O8 H8 O34 . 0.84 1.97 2.775(3) 158.7 yes
O9 H9 O33 1_455 0.84 1.84 2.679(3) 176.8 yes
O10 H10 O25 . 0.84 1.81 2.642(3) 171.3 yes
O11 H11 O29 . 0.84 1.85 2.681(3) 171.8 yes
O12 H12 O26 1_455 0.84 1.86 2.702(3) 176.5 yes
O15 . N1H . . . 2.737(5) . yes
O20 . O5W . . . 2.740(7) . yes
O23 . O7W . . . 2.810(5) . yes
O24 . O2W . . . 2.840(5) . yes
O36 . O8W . . . 2.797(6) . yes
O1W . N1H 1_455 . . 2.856(5) . yes
O3W . O4W . . . 2.705(6) . yes
O5W . O8W 1_545 . . 2.817(11) . yes
O6W . N2H 3_555 . . 2.674(11) . yes
O6W . O6W 3_555 . . 2.723(11) . yes
O6W . O8W 1_445 . . 2.779(8) . yes
O7W . O8W 1_545 . . 2.729(8) . yes
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
N1 C1 C2 N2 . . . . 27.1(4) ?
N3 C1 C2 N2 . . . . -151.3(3) ?
N1 C1 C2 N4 . . . . -153.6(3) ?
N3 C1 C2 N4 . . . . 28.0(5) ?
N5 C3 C4 N6 . . . . 24.0(4) ?
N7 C3 C4 N6 . . . . -154.1(3) ?
N5 C3 C4 N8 . . . . -154.7(3) ?
N7 C3 C4 N8 . . . . 27.2(5) ?
N9 C5 C6 N10 . . . . 31.4(4) ?
N11 C5 C6 N10 . . . . -148.9(4) ?
N9 C5 C6 N12 . . . . -147.0(3) ?
N11 C5 C6 N12 . . . . 32.7(5) ?
N13 C7 C8 N14 . . . . -18.4(4) ?
N15 C7 C8 N14 . . . . 157.9(3) ?
N13 C7 C8 N16 . . . . 159.7(3) ?
N15 C7 C8 N16 . . . . -24.0(5) ?
N17 C9 C10 N18 . . . . -23.3(4) ?
N19 C9 C10 N18 . . . . 154.8(3) ?
N17 C9 C10 N20 . . . . 154.7(3) ?
N19 C9 C10 N20 . . . . -27.2(5) ?
N21 C11 C12 N22 . . . . -25.7(4) ?
N23 C11 C12 N22 . . . . 153.0(3) ?
N21 C11 C12 N24 . . . . 153.6(3) ?
N23 C11 C12 N24 . . . . -27.7(5) ?
O15 C13 C14 O16 . . . . -2.6(6) ?
O13 C13 C14 O16 . . . . 177.9(3) ?
O15 C13 C14 O14 . . . . 178.4(4) ?
O13 C13 C14 O14 . . . . -1.1(5) ?
O19 C15 C16 O20 . . . . 10.7(6) ?
O17 C15 C16 O20 . . . . -167.7(4) ?
O19 C15 C16 O18 . . . . -170.8(4) ?
O17 C15 C16 O18 . . . . 10.8(5) ?
O23 C17 C18 O24 . . . . 14.1(6) ?
O21 C17 C18 O24 . . . . -166.2(4) ?
O23 C17 C18 O22 . . . . -166.8(4) ?
O21 C17 C18 O22 . . . . 12.9(5) ?
O27 C19 C20 O28 . . . . -1.0(5) ?
O25 C19 C20 O28 . . . . 179.0(3) ?
O27 C19 C20 O26 . . . . 178.4(3) ?
O25 C19 C20 O26 . . . . -1.6(4) ?
O31 C21 C22 O32 . . . . 2.1(5) ?
O29 C21 C22 O32 . . . . -177.5(3) ?
O31 C21 C22 O30 . . . . -177.6(3) ?
O29 C21 C22 O30 . . . . 2.8(4) ?
O35 C23 C24 O36 . . . . -9.0(5) ?
O33 C23 C24 O36 . . . . 171.5(3) ?
O35 C23 C24 O34 . . . . 171.6(3) ?
O33 C23 C24 O34 . . . . -7.8(4) ?
N3 C1 N1 O1 . . . . 4.4(5) ?
C2 C1 N1 O1 . . . . -173.7(3) ?
N3 C1 N1 Ni1 . . . . 162.7(3) ?
C2 C1 N1 Ni1 . . . . -15.4(4) ?
N4 C2 N2 O2 . . . . 6.9(5) ?
C1 C2 N2 O2 . . . . -173.9(3) ?
N4 C2 N2 Ni1 . . . . 155.2(3) ?
C1 C2 N2 Ni1 . . . . -25.6(4) ?
N7 C3 N5 O3 . . . . 5.0(5) ?
C4 C3 N5 O3 . . . . -172.9(3) ?
N7 C3 N5 Ni1 . . . . 153.4(3) ?
C4 C3 N5 Ni1 . . . . -24.6(4) ?
N8 C4 N6 O4 . . . . 5.0(5) ?
C3 C4 N6 O4 . . . . -173.6(3) ?
N8 C4 N6 Ni1 . . . . 167.0(3) ?
C3 C4 N6 Ni1 . . . . -11.6(4) ?
N11 C5 N9 O5 . . . . 5.7(5) ?
C6 C5 N9 O5 . . . . -174.6(3) ?
N11 C5 N9 Ni1 . . . . 157.5(3) ?
C6 C5 N9 Ni1 . . . . -22.8(4) ?
N12 C6 N10 O6 . . . . 4.4(5) ?
C5 C6 N10 O6 . . . . -173.9(3) ?
N12 C6 N10 Ni1 . . . . 154.2(3) ?
C5 C6 N10 Ni1 . . . . -24.0(4) ?
N15 C7 N13 O7 . . . . -5.3(5) ?
C8 C7 N13 O7 . . . . 170.8(3) ?
N15 C7 N13 Ni2 . . . . -158.6(3) ?
C8 C7 N13 Ni2 . . . . 17.5(4) ?
N16 C8 N14 O8 . . . . -3.2(5) ?
C7 C8 N14 O8 . . . . 174.7(2) ?
N16 C8 N14 Ni2 . . . . -167.3(3) ?
C7 C8 N14 Ni2 . . . . 10.7(4) ?
N19 C9 N17 O9 . . . . -5.1(5) ?
C10 C9 N17 O9 . . . . 172.8(2) ?
N19 C9 N17 Ni2 . . . . -159.6(3) ?
C10 C9 N17 Ni2 . . . . 18.3(3) ?
N20 C10 N18 O10 . . . . -5.0(4) ?
C9 C10 N18 O10 . . . . 172.9(2) ?
N20 C10 N18 Ni2 . . . . -160.7(3) ?
C9 C10 N18 Ni2 . . . . 17.1(3) ?
N23 C11 N21 O11 . . . . -5.3(5) ?
C12 C11 N21 O11 . . . . 173.3(3) ?
N23 C11 N21 Ni2 . . . . -156.2(3) ?
C12 C11 N21 Ni2 . . . . 22.4(4) ?
N24 C12 N22 O12 . . . . -4.8(5) ?
C11 C12 N22 O12 . . . . 174.5(3) ?
N24 C12 N22 Ni2 . . . . -162.8(3) ?
C11 C12 N22 Ni2 . . . . 16.5(4) ?
O15 C13 O13 Cr1 . . . . -172.8(3) ?
C14 C13 O13 Cr1 . . . . 6.7(4) ?
O16 C14 O14 Cr1 . . . . 175.9(3) ?
C13 C14 O14 Cr1 . . . . -5.2(4) ?
O19 C15 O17 Cr1 . . . . 170.1(3) ?
C16 C15 O17 Cr1 . . . . -11.7(4) ?
O20 C16 O18 Cr1 . . . . 173.7(3) ?
C15 C16 O18 Cr1 . . . . -4.6(4) ?
O23 C17 O21 Cr1 . . . . 170.6(3) ?
C18 C17 O21 Cr1 . . . . -9.1(4) ?
O24 C18 O22 Cr1 . . . . 168.9(3) ?
C17 C18 O22 Cr1 . . . . -10.1(4) ?
O27 C19 O25 Cr2 . . . . -176.9(3) ?
C20 C19 O25 Cr2 . . . . 3.1(3) ?
O28 C20 O26 Cr2 . . . . 178.7(3) ?
C19 C20 O26 Cr2 . . . . -0.6(3) ?
O31 C21 O29 Cr2 . . . . 175.6(3) ?
C22 C21 O29 Cr2 . . . . -4.8(3) ?
O32 C22 O30 Cr2 . . . . -179.0(3) ?
C21 C22 O30 Cr2 . . . . 0.7(3) ?
O35 C23 O33 Cr2 . . . . -169.5(3) ?
C24 C23 O33 Cr2 . . . . 10.0(3) ?
O36 C24 O34 Cr2 . . . . -177.5(3) ?
C23 C24 O34 Cr2 . . . . 1.8(4) ?

_cod_database_fobs_code 2243622
