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###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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# Crystallographica Section E. It conforms to the requirements of Notes      #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2009-12-18
_journal_date_accepted     2010-01-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      2
_journal_page_first     m144
_journal_page_last     m144
_journal_paper_category     QM
_journal_coeditor_code     CV2680
_publ_contact_author_name     'Hai-xing Liu'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering
Microscale Science Institute
Weifang University
Weifang 261061
People's Republic of China
;
_publ_contact_author_email     haixingliu@tom.com
_publ_contact_author_fax     '86-536-8785095'
_publ_contact_author_phone     '86-536-8785095'
_publ_section_title
;
Tris(1,10-phenanthroline)nickel(II) dichromate tetrahydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hai-Xing Liu' ?
;
College of Chemistry and Chemical Engineering,
Microscale Science Institute,
Weifang University,
Weifang 261061,
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Tris(1,10-phenanthroline)nickel(II) dichromate tetrahydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C36 H24 N6 Ni 2+, Cr2 O7 2-, 4(H2 O)'
_chemical_formula_sum     'C36 H32 Cr2 N6 Ni O11'
_chemical_formula_iupac     '[Ni (C12 H8 N2)3] [Cr2 O7], 4H2 O'
_chemical_formula_weight     887.39
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     26.899(2)
_cell_length_b     17.8121(16)
_cell_length_c     17.3656(18)
_cell_angle_alpha     90.00
_cell_angle_beta     105.274(2)
_cell_angle_gamma     90.00
_cell_volume     8026.5(13)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     1859
_cell_measurement_theta_min     2.526
_cell_measurement_theta_max     25.1
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.14
_exptl_crystal_size_mid     0.12
_exptl_crystal_size_min     0.11
_exptl_crystal_density_diffrn     1.469
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     3632
_exptl_absorpt_coefficient_mu     1.060
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.8657
_exptl_absorpt_correction_T_max     0.8923
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     21223
_diffrn_reflns_av_R_equivalents     0.1288
_diffrn_reflns_av_sigmaI/netI     0.1744
_diffrn_reflns_theta_min     1.39
_diffrn_reflns_theta_max     25.20
_diffrn_reflns_theta_full     25.20
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -32
_diffrn_reflns_limit_h_max     31
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     21
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     7229
_reflns_number_gt     2790
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1912
_refine_ls_R_factor_gt     0.0768
_refine_ls_wR_factor_gt     0.1908
_refine_ls_wR_factor_ref     0.2183
_refine_ls_goodness_of_fit_ref     1.057
_refine_ls_restrained_S_all     1.057
_refine_ls_number_reflns     7229
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0732P)²] 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_ls_shift/su_mean     0.000
_refine_diff_density_max     0.797
_refine_diff_density_min     -0.371
_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 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'
    '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'
    'Cr' 'Cr' 0.3209 0.6236
                         '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'
_computing_data_collection     'SMART APEX2 (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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
    Cr Cr1 0.82179(6) 0.55759(10) 0.64402(9) 0.0650(5) Uani d . 1 . .
    Cr Cr2 0.72271(6) 0.63263(9) 0.68533(9) 0.0587(5) Uani d . 1 . .
    Ni Ni1 0.63211(4) 0.33221(7) 0.65097(6) 0.0490(4) Uani d . 1 . .
    N N1 0.6607(3) 0.3733(5) 0.5584(4) 0.0494(18) Uani d . 1 . .
    N N2 0.6566(3) 0.2337(4) 0.6091(4) 0.0509(19) Uani d . 1 . .
    N N3 0.6977(3) 0.3555(4) 0.7406(4) 0.054(2) Uani d . 1 . .
    N N4 0.6129(3) 0.2824(4) 0.7479(4) 0.060(2) Uani d . 1 . .
    N N5 0.5576(3) 0.3205(5) 0.5728(4) 0.058(2) Uani d . 1 . .
    N N6 0.5977(3) 0.4336(4) 0.6700(4) 0.056(2) Uani d . 1 . .
    O O1 0.8457(3) 0.5751(4) 0.5699(4) 0.090(2) Uani d . 1 . .
    O O2 0.8657(3) 0.5494(5) 0.7250(4) 0.118(3) Uani d . 1 . .
    O O3 0.7903(3) 0.4816(4) 0.6280(5) 0.110(3) Uani d . 1 . .
    O O4 0.7807(2) 0.6314(4) 0.6536(4) 0.078(2) Uani d . 1 . .
    O O5 0.7274(2) 0.5758(4) 0.7583(4) 0.079(2) Uani d . 1 . .
    O O6 0.7148(3) 0.7165(4) 0.7117(4) 0.092(2) Uani d . 1 . .
    O O7 0.6742(2) 0.6079(4) 0.6147(4) 0.084(2) Uani d . 1 . .
    O O8 0.6132(3) 0.7723(5) 0.6890(6) 0.156(4) Uani d . 1 . .
    H H8C 0.6449 0.7623 0.6945 0.187 Uiso d R 1 . .
    H H8D 0.6085 0.8189 0.6791 0.187 Uiso d R 1 . .
    O O9 0.5502(5) 0.7309(8) 0.7989(9) 0.099(5) Uani d P 0.50 . .
    H H9C 0.5693 0.7427 0.7689 0.119 Uiso d PR 0.50 . .
    H H9D 0.5191 0.7305 0.7708 0.119 Uiso d PR 0.25 . .
    H H9A 0.5537 0.7627 0.8365 0.119 Uiso d PR 0.25 . .
    O O10 0.9278(6) 0.5528(10) 0.5059(12) 0.149(7) Uani d P 0.50 . .
    H H10C 0.9007 0.5608 0.5210 0.179 Uiso d PR 0.50 . .
    H H10D 0.9213 0.5619 0.4562 0.179 Uiso d PR 0.50 . .
    O O11 0.9181(7) 0.5812(11) 0.3454(13) 0.161(8) Uani d P 0.50 . .
    H H11C 0.8930 0.5622 0.3105 0.193 Uiso d PR 0.50 . .
    H H11D 0.9429 0.5500 0.3534 0.193 Uiso d PR 0.50 . .
    O O12 0.5385(6) 0.1208(10) 0.3729(11) 0.142(7) Uani d P 0.50 . .
    H H12C 0.5353 0.1194 0.4202 0.171 Uiso d PR 0.50 . .
    H H12D 0.5418 0.1663 0.3602 0.171 Uiso d PR 0.25 . .
    H H12A 0.5126 0.1007 0.3405 0.171 Uiso d PR 0.25 . .
    O O13 0.5318(8) 0.0721(11) 0.6833(14) 0.187(9) Uani d P 0.50 . .
    H H13C 0.5631 0.0654 0.7087 0.225 Uiso d PR 0.50 . .
    H H13D 0.5301 0.0758 0.6339 0.225 Uiso d PR 0.50 . .
    O O14 0.5251(8) 0.0848(12) 0.5311(14) 0.189(9) Uani d P 0.50 . .
    H H14C 0.4929 0.0762 0.5210 0.227 Uiso d PR 0.50 . .
    H H14D 0.5399 0.0454 0.5205 0.227 Uiso d PR 0.50 . .
    C C1 0.6671(3) 0.4424(6) 0.5391(6) 0.059(3) Uani d . 1 . .
    H H1 0.6609 0.4805 0.5720 0.071 Uiso calc R 1 . .
    C C2 0.6829(3) 0.4620(6) 0.4709(6) 0.067(3) Uani d . 1 . .
    H H2 0.6870 0.5121 0.4587 0.080 Uiso calc R 1 . .
    C C3 0.6920(3) 0.4070(7) 0.4237(6) 0.063(3) Uani d . 1 . .
    H H3 0.7024 0.4190 0.3782 0.076 Uiso calc R 1 . .
    C C4 0.6862(3) 0.3333(6) 0.4419(5) 0.055(2) Uani d . 1 . .
    C C5 0.6716(3) 0.3183(6) 0.5123(5) 0.051(2) Uani d . 1 . .
    C C6 0.6965(3) 0.2689(7) 0.3962(6) 0.066(3) Uani d . 1 . .
    H H6 0.7062 0.2769 0.3492 0.079 Uiso calc R 1 . .
    C C7 0.6924(4) 0.2002(7) 0.4203(6) 0.067(3) Uani d . 1 . .
    H H7 0.6985 0.1605 0.3892 0.080 Uiso calc R 1 . .
    C C8 0.6788(3) 0.1839(6) 0.4934(6) 0.057(3) Uani d . 1 . .
    C C9 0.6681(3) 0.2430(6) 0.5386(5) 0.050(2) Uani d . 1 . .
    C C10 0.6762(3) 0.1114(6) 0.5231(6) 0.069(3) Uani d . 1 . .
    H H10 0.6821 0.0700 0.4941 0.083 Uiso calc R 1 . .
    C C11 0.6650(4) 0.1016(6) 0.5956(6) 0.070(3) Uani d . 1 . .
    H H11 0.6634 0.0540 0.6166 0.085 Uiso calc R 1 . .
    C C12 0.6564(3) 0.1647(7) 0.6352(6) 0.064(3) Uani d . 1 . .
    H H12 0.6498 0.1581 0.6848 0.077 Uiso calc R 1 . .
    C C13 0.7396(4) 0.3902(5) 0.7369(6) 0.062(3) Uani d . 1 . .
    H H13 0.7433 0.4036 0.6869 0.074 Uiso calc R 1 . .
    C C14 0.7796(4) 0.4087(6) 0.8048(6) 0.073(3) Uani d . 1 . .
    H H14 0.8093 0.4329 0.8001 0.088 Uiso calc R 1 . .
    C C15 0.7732(4) 0.3897(6) 0.8774(6) 0.073(3) Uani d . 1 . .
    H H15 0.7986 0.4026 0.9232 0.088 Uiso calc R 1 . .
    C C16 0.7301(4) 0.3520(6) 0.8846(6) 0.065(3) Uani d . 1 . .
    C C17 0.6925(4) 0.3355(5) 0.8137(6) 0.058(2) Uani d . 1 . .
    C C18 0.6481(4) 0.2968(5) 0.8176(6) 0.056(2) Uani d . 1 . .
    C C19 0.6411(4) 0.2738(6) 0.8903(6) 0.063(3) Uani d . 1 . .
    C C20 0.6802(5) 0.2927(6) 0.9619(6) 0.076(3) Uani d . 1 . .
    H H20 0.6763 0.2775 1.0112 0.092 Uiso calc R 1 . .
    C C21 0.7208(5) 0.3306(6) 0.9587(6) 0.081(3) Uani d . 1 . .
    H H21 0.7445 0.3442 1.0061 0.097 Uiso calc R 1 . .
    C C22 0.5978(5) 0.2301(6) 0.8885(6) 0.075(3) Uani d . 1 . .
    H H22 0.5927 0.2126 0.9363 0.090 Uiso calc R 1 . .
    C C23 0.5630(4) 0.2125(6) 0.8191(6) 0.075(3) Uani d . 1 . .
    H H23 0.5345 0.1826 0.8180 0.090 Uiso calc R 1 . .
    C C24 0.5722(4) 0.2416(6) 0.7488(6) 0.071(3) Uani d . 1 . .
    H H24 0.5482 0.2315 0.7005 0.085 Uiso calc R 1 . .
    C C25 0.5391(4) 0.2646(6) 0.5224(6) 0.066(3) Uani d . 1 . .
    H H25 0.5603 0.2240 0.5196 0.079 Uiso calc R 1 . .
    C C26 0.4877(4) 0.2658(7) 0.4726(6) 0.074(3) Uani d . 1 . .
    H H26 0.4758 0.2270 0.4367 0.089 Uiso calc R 1 . .
    C C27 0.4568(4) 0.3230(7) 0.4781(6) 0.070(3) Uani d . 1 . .
    H H27 0.4230 0.3238 0.4463 0.084 Uiso calc R 1 . .
    C C28 0.4749(4) 0.3814(6) 0.5310(6) 0.060(3) Uani d . 1 . .
    C C29 0.5256(4) 0.3790(6) 0.5769(5) 0.053(2) Uani d . 1 . .
    C C30 0.5460(4) 0.4384(6) 0.6284(5) 0.054(2) Uani d . 1 . .
    C C31 0.5155(4) 0.5002(6) 0.6345(6) 0.060(3) Uani d . 1 . .
    C C32 0.4630(4) 0.4995(7) 0.5871(7) 0.073(3) Uani d . 1 . .
    H H32 0.4417 0.5397 0.5908 0.088 Uiso calc R 1 . .
    C C33 0.4445(4) 0.4443(7) 0.5394(7) 0.075(3) Uani d . 1 . .
    H H33 0.4103 0.4462 0.5098 0.090 Uiso calc R 1 . .
    C C34 0.5386(4) 0.5586(6) 0.6846(6) 0.070(3) Uani d . 1 . .
    H H34 0.5193 0.6003 0.6914 0.084 Uiso calc R 1 . .
    C C35 0.5904(4) 0.5541(6) 0.7243(6) 0.072(3) Uani d . 1 . .
    H H35 0.6066 0.5936 0.7561 0.086 Uiso calc R 1 . .
    C C36 0.6175(4) 0.4912(6) 0.7162(6) 0.063(3) Uani d . 1 . .
    H H36 0.6520 0.4886 0.7448 0.076 Uiso calc R 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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 O3 . 1.583(7) ?
    Cr1 O2 . 1.587(7) ?
    Cr1 O1 . 1.614(6) ?
    Cr1 O4 . 1.753(6) ?
    Cr2 O6 . 1.593(7) ?
    Cr2 O7 . 1.599(6) ?
    Cr2 O5 . 1.600(6) ?
    Cr2 O4 . 1.786(6) ?
    Ni1 N3 . 2.064(7) ?
    Ni1 N2 . 2.072(7) ?
    Ni1 N4 . 2.084(7) ?
    Ni1 N1 . 2.088(7) ?
    Ni1 N6 . 2.094(8) ?
    Ni1 N5 . 2.115(7) ?
    N1 C1 . 1.298(11) ?
    N1 C5 . 1.346(10) ?
    N2 C12 . 1.310(11) ?
    N2 C9 . 1.350(10) ?
    N3 C13 . 1.301(10) ?
    N3 C17 . 1.361(11) ?
    N4 C24 . 1.319(11) ?
    N4 C18 . 1.351(11) ?
    N5 C25 . 1.332(11) ?
    N5 C29 . 1.364(11) ?
    N6 C36 . 1.324(11) ?
    N6 C30 . 1.391(10) ?
    O8 H8C . 0.8502 ?
    O8 H8D . 0.8500 ?
    O9 H9C . 0.8500 ?
    O9 H9D . 0.8501 ?
    O9 H9A . 0.8500 ?
    O10 H10C . 0.8502 ?
    O10 H10D . 0.8500 ?
    O11 H11C . 0.8500 ?
    O11 H11D . 0.8501 ?
    O12 H12C . 0.8500 ?
    O12 H12D . 0.8500 ?
    O12 H12A . 0.8499 ?
    O13 H13C . 0.8498 ?
    O13 H13D . 0.8498 ?
    O14 H14C . 0.8500 ?
    O14 H14D . 0.8500 ?
    C1 C2 . 1.405(12) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.342(12) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.369(12) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.404(11) ?
    C4 C6 . 1.463(12) ?
    C5 C9 . 1.428(12) ?
    C6 C7 . 1.307(12) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.440(12) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.389(12) ?
    C8 C10 . 1.398(13) ?
    C10 C11 . 1.381(13) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.370(12) ?
    C11 H11 . 0.9300 ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.411(12) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.359(13) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.375(13) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.402(12) ?
    C16 C21 . 1.426(14) ?
    C17 C18 . 1.396(12) ?
    C18 C19 . 1.386(12) ?
    C19 C22 . 1.395(13) ?
    C19 C20 . 1.442(13) ?
    C20 C21 . 1.296(13) ?
    C20 H20 . 0.9300 ?
    C21 H21 . 0.9300 ?
    C22 C23 . 1.353(13) ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.407(12) ?
    C23 H23 . 0.9300 ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.425(12) ?
    C25 H25 . 0.9300 ?
    C26 C27 . 1.335(13) ?
    C26 H26 . 0.9300 ?
    C27 C28 . 1.388(13) ?
    C27 H27 . 0.9300 ?
    C28 C29 . 1.388(12) ?
    C28 C33 . 1.416(13) ?
    C29 C30 . 1.401(12) ?
    C30 C31 . 1.393(12) ?
    C31 C34 . 1.393(13) ?
    C31 C32 . 1.434(13) ?
    C32 C33 . 1.298(13) ?
    C32 H32 . 0.9300 ?
    C33 H33 . 0.9300 ?
    C34 C35 . 1.386(12) ?
    C34 H34 . 0.9300 ?
    C35 C36 . 1.364(12) ?
    C35 H35 . 0.9300 ?
    C36 H36 . 0.9300 ?
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
    O3 Cr1 O2 . . 108.4(5) ?
    O3 Cr1 O1 . . 109.5(4) ?
    O2 Cr1 O1 . . 111.4(4) ?
    O3 Cr1 O4 . . 109.7(4) ?
    O2 Cr1 O4 . . 109.0(4) ?
    O1 Cr1 O4 . . 108.9(3) ?
    O6 Cr2 O7 . . 109.6(4) ?
    O6 Cr2 O5 . . 110.7(4) ?
    O7 Cr2 O5 . . 108.1(4) ?
    O6 Cr2 O4 . . 107.1(3) ?
    O7 Cr2 O4 . . 111.3(3) ?
    O5 Cr2 O4 . . 110.1(3) ?
    N3 Ni1 N2 . . 98.5(3) ?
    N3 Ni1 N4 . . 79.7(3) ?
    N2 Ni1 N4 . . 95.3(3) ?
    N3 Ni1 N1 . . 95.5(3) ?
    N2 Ni1 N1 . . 79.1(3) ?
    N4 Ni1 N1 . . 172.1(3) ?
    N3 Ni1 N6 . . 91.9(3) ?
    N2 Ni1 N6 . . 168.5(3) ?
    N4 Ni1 N6 . . 91.5(3) ?
    N1 Ni1 N6 . . 95.0(3) ?
    N3 Ni1 N5 . . 168.9(3) ?
    N2 Ni1 N5 . . 91.5(3) ?
    N4 Ni1 N5 . . 94.7(3) ?
    N1 Ni1 N5 . . 91.1(3) ?
    N6 Ni1 N5 . . 78.6(3) ?
    C1 N1 C5 . . 118.2(8) ?
    C1 N1 Ni1 . . 129.1(7) ?
    C5 N1 Ni1 . . 112.7(6) ?
    C12 N2 C9 . . 116.9(8) ?
    C12 N2 Ni1 . . 129.9(7) ?
    C9 N2 Ni1 . . 112.6(6) ?
    C13 N3 C17 . . 118.2(8) ?
    C13 N3 Ni1 . . 129.6(7) ?
    C17 N3 Ni1 . . 112.0(6) ?
    C24 N4 C18 . . 118.9(8) ?
    C24 N4 Ni1 . . 128.9(7) ?
    C18 N4 Ni1 . . 112.3(6) ?
    C25 N5 C29 . . 118.3(8) ?
    C25 N5 Ni1 . . 128.4(7) ?
    C29 N5 Ni1 . . 113.3(6) ?
    C36 N6 C30 . . 117.0(8) ?
    C36 N6 Ni1 . . 129.8(7) ?
    C30 N6 Ni1 . . 113.2(6) ?
    Cr1 O4 Cr2 . . 131.4(4) ?
    H8C O8 H8D . . 108.7 ?
    H9C O9 H9D . . 108.3 ?
    H9C O9 H9A . . 109.9 ?
    H9D O9 H9A . . 109.9 ?
    H10C O10 H10D . . 108.6 ?
    H11C O11 H11D . . 107.4 ?
    H12C O12 H12D . . 108.8 ?
    H12C O12 H12A . . 110.6 ?
    H12D O12 H12A . . 110.6 ?
    H13C O13 H13D . . 108.5 ?
    H14C O14 H14D . . 108.3 ?
    N1 C1 C2 . . 123.0(9) ?
    N1 C1 H1 . . 118.5 ?
    C2 C1 H1 . . 118.5 ?
    C3 C2 C1 . . 118.5(10) ?
    C3 C2 H2 . . 120.7 ?
    C1 C2 H2 . . 120.7 ?
    C2 C3 C4 . . 120.6(9) ?
    C2 C3 H3 . . 119.7 ?
    C4 C3 H3 . . 119.7 ?
    C3 C4 C5 . . 117.3(9) ?
    C3 C4 C6 . . 125.2(9) ?
    C5 C4 C6 . . 117.4(10) ?
    N1 C5 C4 . . 122.3(9) ?
    N1 C5 C9 . . 116.7(8) ?
    C4 C5 C9 . . 120.9(9) ?
    C7 C6 C4 . . 121.0(10) ?
    C7 C6 H6 . . 119.5 ?
    C4 C6 H6 . . 119.5 ?
    C6 C7 C8 . . 122.3(10) ?
    C6 C7 H7 . . 118.9 ?
    C8 C7 H7 . . 118.9 ?
    C9 C8 C10 . . 117.0(9) ?
    C9 C8 C7 . . 119.0(9) ?
    C10 C8 C7 . . 124.0(10) ?
    N2 C9 C8 . . 123.5(9) ?
    N2 C9 C5 . . 117.1(8) ?
    C8 C9 C5 . . 119.3(8) ?
    C11 C10 C8 . . 119.8(10) ?
    C11 C10 H10 . . 120.1 ?
    C8 C10 H10 . . 120.1 ?
    C12 C11 C10 . . 117.5(10) ?
    C12 C11 H11 . . 121.3 ?
    C10 C11 H11 . . 121.3 ?
    N2 C12 C11 . . 125.4(9) ?
    N2 C12 H12 . . 117.3 ?
    C11 C12 H12 . . 117.3 ?
    N3 C13 C14 . . 123.3(10) ?
    N3 C13 H13 . . 118.4 ?
    C14 C13 H13 . . 118.4 ?
    C15 C14 C13 . . 117.6(10) ?
    C15 C14 H14 . . 121.2 ?
    C13 C14 H14 . . 121.2 ?
    C14 C15 C16 . . 121.5(10) ?
    C14 C15 H15 . . 119.3 ?
    C16 C15 H15 . . 119.3 ?
    C15 C16 C17 . . 116.9(10) ?
    C15 C16 C21 . . 124.5(11) ?
    C17 C16 C21 . . 118.6(10) ?
    N3 C17 C18 . . 118.2(8) ?
    N3 C17 C16 . . 122.5(9) ?
    C18 C17 C16 . . 119.2(9) ?
    N4 C18 C19 . . 121.9(9) ?
    N4 C18 C17 . . 117.2(9) ?
    C19 C18 C17 . . 120.9(10) ?
    C18 C19 C22 . . 117.3(10) ?
    C18 C19 C20 . . 118.2(10) ?
    C22 C19 C20 . . 124.4(10) ?
    C21 C20 C19 . . 121.0(11) ?
    C21 C20 H20 . . 119.5 ?
    C19 C20 H20 . . 119.5 ?
    C20 C21 C16 . . 121.8(11) ?
    C20 C21 H21 . . 119.1 ?
    C16 C21 H21 . . 119.1 ?
    C23 C22 C19 . . 121.7(10) ?
    C23 C22 H22 . . 119.1 ?
    C19 C22 H22 . . 119.1 ?
    C22 C23 C24 . . 116.8(10) ?
    C22 C23 H23 . . 121.6 ?
    C24 C23 H23 . . 121.6 ?
    N4 C24 C23 . . 123.3(10) ?
    N4 C24 H24 . . 118.4 ?
    C23 C24 H24 . . 118.4 ?
    N5 C25 C26 . . 121.4(10) ?
    N5 C25 H25 . . 119.3 ?
    C26 C25 H25 . . 119.3 ?
    C27 C26 C25 . . 119.5(10) ?
    C27 C26 H26 . . 120.3 ?
    C25 C26 H26 . . 120.3 ?
    C26 C27 C28 . . 120.1(10) ?
    C26 C27 H27 . . 119.9 ?
    C28 C27 H27 . . 119.9 ?
    C29 C28 C27 . . 118.5(10) ?
    C29 C28 C33 . . 118.1(10) ?
    C27 C28 C33 . . 123.4(11) ?
    N5 C29 C28 . . 122.1(9) ?
    N5 C29 C30 . . 117.6(9) ?
    C28 C29 C30 . . 120.3(10) ?
    N6 C30 C31 . . 122.6(9) ?
    N6 C30 C29 . . 117.1(9) ?
    C31 C30 C29 . . 120.3(10) ?
    C34 C31 C30 . . 117.5(10) ?
    C34 C31 C32 . . 125.0(11) ?
    C30 C31 C32 . . 117.4(10) ?
    C33 C32 C31 . . 121.7(11) ?
    C33 C32 H32 . . 119.1 ?
    C31 C32 H32 . . 119.1 ?
    C32 C33 C28 . . 122.1(11) ?
    C32 C33 H33 . . 118.9 ?
    C28 C33 H33 . . 118.9 ?
    C35 C34 C31 . . 119.5(10) ?
    C35 C34 H34 . . 120.3 ?
    C31 C34 H34 . . 120.3 ?
    C36 C35 C34 . . 119.5(10) ?
    C36 C35 H35 . . 120.3 ?
    C34 C35 H35 . . 120.3 ?
    N6 C36 C35 . . 123.9(10) ?
    N6 C36 H36 . . 118.0 ?
    C35 C36 H36 . . 118.0 ?
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
    N3 Ni1 N1 C1 . . . . -74.9(8) ?
    N2 Ni1 N1 C1 . . . . -172.5(8) ?
    N4 Ni1 N1 C1 . . . . -127(2) ?
    N6 Ni1 N1 C1 . . . . 17.4(8) ?
    N5 Ni1 N1 C1 . . . . 96.1(8) ?
    N3 Ni1 N1 C5 . . . . 107.9(6) ?
    N2 Ni1 N1 C5 . . . . 10.3(5) ?
    N4 Ni1 N1 C5 . . . . 56(2) ?
    N6 Ni1 N1 C5 . . . . -159.8(6) ?
    N5 Ni1 N1 C5 . . . . -81.1(6) ?
    N3 Ni1 N2 C12 . . . . 83.5(8) ?
    N4 Ni1 N2 C12 . . . . 3.2(8) ?
    N1 Ni1 N2 C12 . . . . 177.5(8) ?
    N6 Ni1 N2 C12 . . . . -122.6(15) ?
    N5 Ni1 N2 C12 . . . . -91.7(8) ?
    N3 Ni1 N2 C9 . . . . -105.8(6) ?
    N4 Ni1 N2 C9 . . . . 173.9(6) ?
    N1 Ni1 N2 C9 . . . . -11.8(6) ?
    N6 Ni1 N2 C9 . . . . 48.2(17) ?
    N5 Ni1 N2 C9 . . . . 79.0(6) ?
    N2 Ni1 N3 C13 . . . . 84.9(8) ?
    N4 Ni1 N3 C13 . . . . 178.7(8) ?
    N1 Ni1 N3 C13 . . . . 5.1(8) ?
    N6 Ni1 N3 C13 . . . . -90.1(8) ?
    N5 Ni1 N3 C13 . . . . -121.0(16) ?
    N2 Ni1 N3 C17 . . . . -100.7(6) ?
    N4 Ni1 N3 C17 . . . . -6.8(6) ?
    N1 Ni1 N3 C17 . . . . 179.5(6) ?
    N6 Ni1 N3 C17 . . . . 84.3(6) ?
    N5 Ni1 N3 C17 . . . . 53.5(19) ?
    N3 Ni1 N4 C24 . . . . -174.3(9) ?
    N2 Ni1 N4 C24 . . . . -76.7(8) ?
    N1 Ni1 N4 C24 . . . . -122(2) ?
    N6 Ni1 N4 C24 . . . . 94.0(8) ?
    N5 Ni1 N4 C24 . . . . 15.3(8) ?
    N3 Ni1 N4 C18 . . . . 6.6(6) ?
    N2 Ni1 N4 C18 . . . . 104.2(6) ?
    N1 Ni1 N4 C18 . . . . 59(3) ?
    N6 Ni1 N4 C18 . . . . -85.1(6) ?
    N5 Ni1 N4 C18 . . . . -163.8(6) ?
    N3 Ni1 N5 C25 . . . . -151.4(15) ?
    N2 Ni1 N5 C25 . . . . 3.0(8) ?
    N4 Ni1 N5 C25 . . . . -92.4(8) ?
    N1 Ni1 N5 C25 . . . . 82.2(8) ?
    N6 Ni1 N5 C25 . . . . 177.0(8) ?
    N3 Ni1 N5 C29 . . . . 28.3(19) ?
    N2 Ni1 N5 C29 . . . . -177.3(6) ?
    N4 Ni1 N5 C29 . . . . 87.3(6) ?
    N1 Ni1 N5 C29 . . . . -98.1(6) ?
    N6 Ni1 N5 C29 . . . . -3.3(6) ?
    N3 Ni1 N6 C36 . . . . 8.1(8) ?
    N2 Ni1 N6 C36 . . . . -146.1(13) ?
    N4 Ni1 N6 C36 . . . . 87.8(8) ?
    N1 Ni1 N6 C36 . . . . -87.6(8) ?
    N5 Ni1 N6 C36 . . . . -177.7(8) ?
    N3 Ni1 N6 C30 . . . . -170.3(6) ?
    N2 Ni1 N6 C30 . . . . 35.4(18) ?
    N4 Ni1 N6 C30 . . . . -90.6(6) ?
    N1 Ni1 N6 C30 . . . . 94.0(6) ?
    N5 Ni1 N6 C30 . . . . 3.9(6) ?
    O3 Cr1 O4 Cr2 . . . . 27.0(7) ?
    O2 Cr1 O4 Cr2 . . . . -91.5(6) ?
    O1 Cr1 O4 Cr2 . . . . 146.8(5) ?
    O6 Cr2 O4 Cr1 . . . . 159.5(5) ?
    O7 Cr2 O4 Cr1 . . . . -80.7(6) ?
    O5 Cr2 O4 Cr1 . . . . 39.1(6) ?
    C5 N1 C1 C2 . . . . 2.4(13) ?
    Ni1 N1 C1 C2 . . . . -174.6(6) ?
    N1 C1 C2 C3 . . . . -0.2(14) ?
    C1 C2 C3 C4 . . . . -0.3(14) ?
    C2 C3 C4 C5 . . . . -1.4(13) ?
    C2 C3 C4 C6 . . . . -178.0(8) ?
    C1 N1 C5 C4 . . . . -4.3(12) ?
    Ni1 N1 C5 C4 . . . . 173.3(6) ?
    C1 N1 C5 C9 . . . . 175.2(8) ?
    Ni1 N1 C5 C9 . . . . -7.3(9) ?
    C3 C4 C5 N1 . . . . 3.8(13) ?
    C6 C4 C5 N1 . . . . -179.4(7) ?
    C3 C4 C5 C9 . . . . -175.6(8) ?
    C6 C4 C5 C9 . . . . 1.2(12) ?
    C3 C4 C6 C7 . . . . 176.4(9) ?
    C5 C4 C6 C7 . . . . -0.1(13) ?
    C4 C6 C7 C8 . . . . -1.5(15) ?
    C6 C7 C8 C9 . . . . 2.0(14) ?
    C6 C7 C8 C10 . . . . -177.0(9) ?
    C12 N2 C9 C8 . . . . 0.8(13) ?
    Ni1 N2 C9 C8 . . . . -171.3(7) ?
    C12 N2 C9 C5 . . . . -176.2(7) ?
    Ni1 N2 C9 C5 . . . . 11.8(9) ?
    C10 C8 C9 N2 . . . . 1.3(13) ?
    C7 C8 C9 N2 . . . . -177.8(8) ?
    C10 C8 C9 C5 . . . . 178.2(8) ?
    C7 C8 C9 C5 . . . . -0.9(13) ?
    N1 C5 C9 N2 . . . . -3.0(11) ?
    C4 C5 C9 N2 . . . . 176.4(7) ?
    N1 C5 C9 C8 . . . . 179.9(7) ?
    C4 C5 C9 C8 . . . . -0.7(13) ?
    C9 C8 C10 C11 . . . . -1.9(13) ?
    C7 C8 C10 C11 . . . . 177.2(9) ?
    C8 C10 C11 C12 . . . . 0.5(14) ?
    C9 N2 C12 C11 . . . . -2.5(13) ?
    Ni1 N2 C12 C11 . . . . 167.9(7) ?
    C10 C11 C12 N2 . . . . 1.9(15) ?
    C17 N3 C13 C14 . . . . -0.6(14) ?
    Ni1 N3 C13 C14 . . . . 173.6(7) ?
    N3 C13 C14 C15 . . . . -0.9(15) ?
    C13 C14 C15 C16 . . . . 1.9(15) ?
    C14 C15 C16 C17 . . . . -1.4(15) ?
    C14 C15 C16 C21 . . . . -179.8(10) ?
    C13 N3 C17 C18 . . . . -178.6(8) ?
    Ni1 N3 C17 C18 . . . . 6.3(10) ?
    C13 N3 C17 C16 . . . . 1.1(13) ?
    Ni1 N3 C17 C16 . . . . -174.0(7) ?
    C15 C16 C17 N3 . . . . -0.2(14) ?
    C21 C16 C17 N3 . . . . 178.3(9) ?
    C15 C16 C17 C18 . . . . 179.5(9) ?
    C21 C16 C17 C18 . . . . -2.0(14) ?
    C24 N4 C18 C19 . . . . -4.1(13) ?
    Ni1 N4 C18 C19 . . . . 175.1(7) ?
    C24 N4 C18 C17 . . . . 175.5(8) ?
    Ni1 N4 C18 C17 . . . . -5.3(10) ?
    N3 C17 C18 N4 . . . . -0.6(13) ?
    C16 C17 C18 N4 . . . . 179.7(8) ?
    N3 C17 C18 C19 . . . . 179.0(8) ?
    C16 C17 C18 C19 . . . . -0.7(14) ?
    N4 C18 C19 C22 . . . . 4.7(14) ?
    C17 C18 C19 C22 . . . . -174.8(9) ?
    N4 C18 C19 C20 . . . . -178.9(8) ?
    C17 C18 C19 C20 . . . . 1.6(14) ?
    C18 C19 C20 C21 . . . . 0.5(15) ?
    C22 C19 C20 C21 . . . . 176.6(10) ?
    C19 C20 C21 C16 . . . . -3.3(17) ?
    C15 C16 C21 C20 . . . . -177.5(10) ?
    C17 C16 C21 C20 . . . . 4.1(16) ?
    C18 C19 C22 C23 . . . . -2.0(15) ?
    C20 C19 C22 C23 . . . . -178.2(9) ?
    C19 C22 C23 C24 . . . . -1.1(15) ?
    C18 N4 C24 C23 . . . . 0.6(14) ?
    Ni1 N4 C24 C23 . . . . -178.4(7) ?
    C22 C23 C24 N4 . . . . 1.9(15) ?
    C29 N5 C25 C26 . . . . 1.1(13) ?
    Ni1 N5 C25 C26 . . . . -179.2(6) ?
    N5 C25 C26 C27 . . . . -1.9(14) ?
    C25 C26 C27 C28 . . . . 0.9(14) ?
    C26 C27 C28 C29 . . . . 0.7(14) ?
    C26 C27 C28 C33 . . . . 179.3(9) ?
    C25 N5 C29 C28 . . . . 0.6(12) ?
    Ni1 N5 C29 C28 . . . . -179.2(6) ?
    C25 N5 C29 C30 . . . . -178.1(8) ?
    Ni1 N5 C29 C30 . . . . 2.1(9) ?
    C27 C28 C29 N5 . . . . -1.5(13) ?
    C33 C28 C29 N5 . . . . 179.9(8) ?
    C27 C28 C29 C30 . . . . 177.2(8) ?
    C33 C28 C29 C30 . . . . -1.5(13) ?
    C36 N6 C30 C31 . . . . -0.6(12) ?
    Ni1 N6 C30 C31 . . . . 178.0(7) ?
    C36 N6 C30 C29 . . . . 177.3(8) ?
    Ni1 N6 C30 C29 . . . . -4.1(9) ?
    N5 C29 C30 N6 . . . . 1.3(11) ?
    C28 C29 C30 N6 . . . . -177.4(7) ?
    N5 C29 C30 C31 . . . . 179.2(8) ?
    C28 C29 C30 C31 . . . . 0.5(13) ?
    N6 C30 C31 C34 . . . . 0.1(13) ?
    C29 C30 C31 C34 . . . . -177.8(8) ?
    N6 C30 C31 C32 . . . . 178.5(8) ?
    C29 C30 C31 C32 . . . . 0.7(13) ?
    C34 C31 C32 C33 . . . . 177.4(10) ?
    C30 C31 C32 C33 . . . . -1.0(14) ?
    C31 C32 C33 C28 . . . . 0.0(16) ?
    C29 C28 C33 C32 . . . . 1.2(15) ?
    C27 C28 C33 C32 . . . . -177.3(10) ?
    C30 C31 C34 C35 . . . . 1.6(14) ?
    C32 C31 C34 C35 . . . . -176.8(9) ?
    C31 C34 C35 C36 . . . . -2.7(15) ?
    C30 N6 C36 C35 . . . . -0.5(13) ?
    Ni1 N6 C36 C35 . . . . -178.9(7) ?
    C34 C35 C36 N6 . . . . 2.2(15) ?
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
    O14 H14D O10 7_656 0.85 2.06 2.91(3) 177.1
    O14 H14C O10 3_445 0.85 1.75 2.60(3) 175.5
    O13 H13D O14 . 0.85 1.76 2.61(3) 178.5
    O13 H13C O2 4_646 0.85 1.98 2.83(2) 175.8
    O12 H12D O9 6_565 0.85 2.16 2.99(2) 165.2
    O12 H12C O14 . 0.85 2.11 2.93(3) 164.6
    O10 H10D O11 . 0.85 1.93 2.78(3) 171.1
    O10 H10C O1 . 0.85 1.91 2.751(17) 171.8
    O9 H9A O12 6_566 0.85 2.24 2.99(2) 147.4
    O9 H9D O9 2_656 0.85 1.94 2.78(3) 176.4
    O9 H9C O8 . 0.85 2.11 2.962(17) 176.8
    O8 H8D O11 7_666 0.85 1.92 2.76(2) 167.2
    O8 H8C O6 . 0.85 2.00 2.836(11) 167.7
