#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/49/2224926.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_2224926
loop_
_publ_author_name
'Liu, Hai-Xing'
_publ_section_title
;
 Tris(1,10-phenanthroline)nickel(II) dichromate tetrahydrate
;
_journal_coeditor_code           CV2680
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m144
_journal_paper_doi               10.1107/S1600536810000802
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C12 H8 N2)3] [Cr2 O7], 4H2 O'
_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_weight         887.39
_chemical_name_systematic
;
Tris(1,10-phenanthroline)nickel(II) dichromate tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.274(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.899(2)
_cell_length_b                   17.8121(16)
_cell_length_c                   17.3656(18)
_cell_measurement_reflns_used    1859
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.526
_cell_volume                     8026.4(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART APEX2 (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1288
_diffrn_reflns_av_sigmaI/netI    0.1744
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21223
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_correction_T_min  0.8657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0732P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                2790
_reflns_number_total             7229
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2680.cif
_cod_data_source_block           I
_cod_original_cell_volume        8026.5(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224926
_cod_database_fobs_code          2224926
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'
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 . .
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'
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_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_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
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) ?
