#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:17:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179569 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/35/4503580.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4503580
loop_
_publ_author_name
'Qi, Yan'
'Che, Yun-Xia'
'Zheng, Ji-Min'
_publ_section_title
;
 Self-Penetrating and Interpenetrating 3D Metal−Organic Frameworks
 Constructed from the Rigid 1,4-Bis(1-imidazolyl)-benzene Ligand and
 Aromatic Carboxylate
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3602
_journal_paper_doi               10.1021/cg800087q
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C54 H52 N12 Ni3 O20'
_chemical_formula_weight         1365.14
_chemical_name_systematic
; 
 ? 
;
_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                 91.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.631(4)
_cell_length_b                   21.335(4)
_cell_length_c                   16.114(3)
_cell_measurement_reflns_used    18219
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     6746(2)
_computing_cell_refinement       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_collection       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure(Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32710
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.9272
_exptl_absorpt_correction_T_min  0.8449
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00059(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1218P)²+11.1063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                4766
_reflns_number_total             7736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800087q_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4503580
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 1.2257(3) 0.7960(3) 0.2845(3) 0.0416(13) Uani 1 1 d .
H1 H 1.2043 0.8349 0.2847 0.050 Uiso 1 1 calc R
C2 C 0.6030(2) 0.5620(2) 0.2013(3) 0.0333(11) Uani 1 1 d .
C3 C 0.7852(2) 0.5825(2) -0.0046(3) 0.0324(11) Uani 1 1 d .
C4 C 0.6142(3) 0.6729(3) 0.3605(3) 0.0400(12) Uani 1 1 d .
H4 H 0.6423 0.6379 0.3563 0.048 Uiso 1 1 calc R
C5 C 1.1345(3) 0.7415(3) 0.2042(3) 0.0454(14) Uani 1 1 d .
C6 C 0.6936(3) 0.5659(2) 0.0973(3) 0.0356(11) Uani 1 1 d .
H6 H 0.6671 0.5949 0.0679 0.043 Uiso 1 1 calc R
C7 C 0.6691(2) 0.5395(2) 0.1686(3) 0.0334(11) Uani 1 1 d .
C8 C 0.5294(3) 0.7356(3) 0.3476(4) 0.0511(15) Uani 1 1 d .
H8 H 0.4871 0.7517 0.3315 0.061 Uiso 1 1 calc R
C9 C 1.0130(3) 0.7382(3) 0.1164(3) 0.0437(13) Uani 1 1 d .
C10 C 0.7574(3) 0.5497(2) 0.0686(3) 0.0335(11) Uani 1 1 d .
C11 C 0.7083(3) 0.4953(2) 0.2112(3) 0.0374(12) Uani 1 1 d .
H11 H 0.6922 0.4774 0.2595 0.045 Uiso 1 1 calc R
C12 C 0.7709(3) 0.4778(3) 0.1826(3) 0.0400(12) Uani 1 1 d .
C13 C 0.7958(3) 0.5047(3) 0.1106(3) 0.0399(12) Uani 1 1 d .
H13 H 0.8378 0.4925 0.0908 0.048 Uiso 1 1 calc R
C14 C 0.9315(3) 0.6912(3) 0.0148(3) 0.0417(13) Uani 1 1 d .
H14 H 0.9568 0.6551 0.0056 0.050 Uiso 1 1 calc R
C15 C 0.8532(3) 0.7599(3) 0.0077(3) 0.0426(13) Uani 1 1 d .
H15 H 0.8132 0.7807 -0.0075 0.051 Uiso 1 1 calc R
C16 C 0.9003(3) 0.7810(3) 0.0643(4) 0.0500(15) Uani 1 1 d .
H16 H 0.8989 0.8182 0.0942 0.060 Uiso 1 1 calc R
C17 C 0.6914(3) 0.7372(3) 0.4532(3) 0.0434(13) Uani 1 1 d .
C18 C 0.8147(3) 0.4320(3) 0.2317(3) 0.0442(14) Uani 1 1 d .
C19 C 1.2982(3) 0.7227(3) 0.3054(4) 0.0554(17) Uani 1 1 d .
H19 H 1.3372 0.7014 0.3234 0.066 Uiso 1 1 calc R
C20 C 0.7247(3) 0.6898(3) 0.4967(4) 0.0599(18) Uani 1 1 d .
H20 H 0.7077 0.6491 0.4947 0.072 Uiso 1 1 calc R
C21 C 1.2454(3) 0.6967(3) 0.2619(4) 0.0597(18) Uani 1 1 d .
H21 H 1.2413 0.6553 0.2444 0.072 Uiso 1 1 calc R
C22 C 0.7169(3) 0.7972(3) 0.4569(4) 0.0555(17) Uani 1 1 d .
H22 H 0.6947 0.8292 0.4279 0.067 Uiso 1 1 calc R
C23 C 0.5754(3) 0.7647(3) 0.3986(4) 0.0531(16) Uani 1 1 d .
H23 H 0.5708 0.8039 0.4232 0.064 Uiso 1 1 calc R
C24 C 1.1062(4) 0.7944(4) 0.1743(6) 0.106(4) Uani 1 1 d .
H24 H 1.1281 0.8325 0.1833 0.127 Uiso 1 1 calc R
C25 C 1.0411(4) 0.6855(3) 0.1473(5) 0.084(3) Uani 1 1 d .
H25 H 1.0191 0.6474 0.1382 0.101 Uiso 1 1 calc R
C26 C 1.1020(4) 0.6867(4) 0.1922(6) 0.090(3) Uani 1 1 d .
H26 H 1.1204 0.6498 0.2140 0.108 Uiso 1 1 calc R
C27 C 1.0446(4) 0.7928(3) 0.1301(6) 0.097(3) Uani 1 1 d .
H27 H 1.0254 0.8298 0.1100 0.117 Uiso 1 1 calc R
N1 N 0.5547(2) 0.6784(2) 0.3231(2) 0.0351(9) Uani 1 1 d .
N2 N 0.6300(2) 0.7247(2) 0.4066(3) 0.0423(11) Uani 1 1 d .
N3 N 0.8735(2) 0.7038(2) -0.0235(3) 0.0363(10) Uani 1 1 d .
N4 N 0.9504(2) 0.7362(2) 0.0686(3) 0.0428(11) Uani 1 1 d .
N5 N 1.2859(2) 0.7844(2) 0.3187(2) 0.0371(10) Uani 1 1 d .
N6 N 1.1990(2) 0.7440(2) 0.2491(3) 0.0460(12) Uani 1 1 d .
Ni1 Ni 0.83326(3) 0.64643(3) -0.11428(3) 0.0278(2) Uani 1 1 d .
Ni2 Ni 0.5000 0.61660(4) 0.2500 0.0289(2) Uani 1 2 d S
O1 O 0.56938(17) 0.60265(17) 0.1602(2) 0.0397(9) Uani 1 1 d .
O2 O 0.58197(18) 0.54393(17) 0.2704(2) 0.0409(9) Uani 1 1 d .
O3 O 0.75048(18) 0.62384(17) -0.0406(2) 0.0370(8) Uani 1 1 d .
O4 O 0.84527(18) 0.57051(17) -0.0278(2) 0.0388(8) Uani 1 1 d .
O5 O 0.92605(18) 0.64657(17) -0.1734(2) 0.0409(9) Uani 1 1 d .
O6 O 0.8666(3) 0.4095(3) 0.1987(3) 0.0848(19) Uani 1 1 d .
O7 O 0.79565(19) 0.41834(18) 0.3023(2) 0.0412(9) Uani 1 1 d .
O8 O 0.9246(7) 0.4674(4) 0.9351(6) 0.087(4) Uani 0.50 1 d P
O9 O 0.0317(3) 0.4217(3) 0.4097(4) 0.109(2) Uani 1 1 d .
O10 O 0.5702(11) 0.4197(4) 0.3324(10) 0.187(10) Uani 0.50 1 d P
O11 O 0.7727(10) 0.5584(7) 0.3751(9) 0.156(8) Uani 0.50 1 d P
O12 O 0.4876(5) 0.4310(5) 0.0038(5) 0.069(3) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N5 C1 N6 111.0(5) . .
N5 C1 H1 124.5 . .
N6 C1 H1 124.5 . .
O2 C2 O1 119.6(4) . .
O2 C2 C7 121.6(4) . .
O1 C2 C7 118.7(4) . .
O2 C2 Ni2 64.8(3) . .
O1 C2 Ni2 55.0(2) . .
C7 C2 Ni2 170.7(4) . .
O3 C3 O4 120.4(4) . .
O3 C3 C10 119.5(4) . .
O4 C3 C10 120.0(4) . .
O3 C3 Ni1 59.1(2) . .
O4 C3 Ni1 61.4(3) . .
C10 C3 Ni1 173.5(4) . .
N1 C4 N2 111.3(5) . .
N1 C4 H4 124.3 . .
N2 C4 H4 124.3 . .
C24 C5 C26 119.4(6) . .
C24 C5 N6 119.9(5) . .
C26 C5 N6 120.8(6) . .
C7 C6 C10 120.9(5) . .
C7 C6 H6 119.6 . .
C10 C6 H6 119.6 . .
C6 C7 C11 119.3(5) . .
C6 C7 C2 119.3(4) . .
C11 C7 C2 121.3(4) . .
C23 C8 N1 109.9(5) . .
C23 C8 H8 125.0 . .
N1 C8 H8 125.0 . .
C27 C9 C25 119.0(6) . .
C27 C9 N4 120.3(6) . .
C25 C9 N4 120.7(5) . .
C13 C10 C6 119.5(4) . .
C13 C10 C3 120.5(4) . .
C6 C10 C3 119.9(4) . .
C12 C11 C7 120.5(4) . .
C12 C11 H11 119.7 . .
C7 C11 H11 119.7 . .
C11 C12 C13 120.2(5) . .
C11 C12 C18 120.1(5) . .
C13 C12 C18 119.6(5) . .
C10 C13 C12 119.6(5) . .
C10 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
N3 C14 N4 112.3(5) . .
N3 C14 H14 123.9 . .
N4 C14 H14 123.9 . .
C16 C15 N3 109.8(5) . .
C16 C15 H15 125.1 . .
N3 C15 H15 125.1 . .
C15 C16 N4 106.1(5) . .
C15 C16 H16 127.0 . .
N4 C16 H16 127.0 . .
C22 C17 C20 119.4(5) . .
C22 C17 N2 119.8(5) . .
C20 C17 N2 120.7(5) . .
O7 C18 O6 124.5(5) . .
O7 C18 C12 116.7(5) . .
O6 C18 C12 118.8(5) . .
C21 C19 N5 110.1(5) . .
C21 C19 H19 125.0 . .
N5 C19 H19 125.0 . .
C22 C20 C17 120.0(6) 7_666 .
C22 C20 H20 120.0 7_666 .
C17 C20 H20 120.0 . .
C19 C21 N6 105.8(5) . .
C19 C21 H21 127.1 . .
N6 C21 H21 127.1 . .
C17 C22 C20 120.6(6) . 7_666
C17 C22 H22 119.7 . .
C20 C22 H22 119.7 7_666 .
C8 C23 N2 106.1(5) . .
C8 C23 H23 127.0 . .
N2 C23 H23 127.0 . .
C5 C24 C27 120.7(7) . .
C5 C24 H24 119.7 . .
C27 C24 H24 119.7 . .
C9 C25 C26 121.3(6) . .
C9 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C5 C26 C25 119.5(7) . .
C5 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C9 C27 C24 120.2(7) . .
C9 C27 H27 119.9 . .
C24 C27 H27 119.9 . .
C4 N1 C8 105.9(4) . .
C4 N1 Ni2 130.8(4) . .
C8 N1 Ni2 123.1(3) . .
C4 N2 C23 106.8(4) . .
C4 N2 C17 127.8(5) . .
C23 N2 C17 125.4(5) . .
C14 N3 C15 105.5(4) . .
C14 N3 Ni1 121.8(4) . .
C15 N3 Ni1 132.6(3) . .
C14 N4 C16 106.4(4) . .
C14 N4 C9 126.0(5) . .
C16 N4 C9 127.5(5) . .
C1 N5 C19 106.1(4) . .
C1 N5 Ni1 118.6(4) . 8_566
C19 N5 Ni1 135.0(4) . 8_566
C1 N6 C21 107.1(5) . .
C1 N6 C5 124.7(5) . .
C21 N6 C5 128.2(5) . .
N5 Ni1 N3 96.16(17) 8_465 .
N5 Ni1 O7 89.41(17) 8_465 6_565
N3 Ni1 O7 174.31(16) . 6_565
N5 Ni1 O5 98.56(17) 8_465 .
N3 Ni1 O5 90.05(16) . .
O7 Ni1 O5 90.27(14) 6_565 .
N5 Ni1 O3 96.74(16) 8_465 .
N3 Ni1 O3 91.28(16) . .
O7 Ni1 O3 86.89(14) 6_565 .
O5 Ni1 O3 164.41(15) . .
N5 Ni1 O4 158.63(16) 8_465 .
N3 Ni1 O4 87.34(16) . .
O7 Ni1 O4 87.04(15) 6_565 .
O5 Ni1 O4 102.52(14) . .
O3 Ni1 O4 62.04(13) . .
N5 Ni1 C3 127.45(17) 8_465 .
N3 Ni1 C3 88.02(17) . .
O7 Ni1 C3 87.65(15) 6_565 .
O5 Ni1 C3 133.88(16) . .
O3 Ni1 C3 30.72(14) . .
O4 Ni1 C3 31.37(14) . .
O1 Ni2 O1 163.2(2) . 2_655
O1 Ni2 N1 98.76(16) . .
O1 Ni2 N1 92.04(15) 2_655 .
O1 Ni2 N1 92.04(15) . 2_655
O1 Ni2 N1 98.76(16) 2_655 2_655
N1 Ni2 N1 100.0(2) . 2_655
O1 Ni2 O2 106.55(14) . 2_655
O1 Ni2 O2 60.92(13) 2_655 2_655
N1 Ni2 O2 152.47(14) . 2_655
N1 Ni2 O2 89.91(16) 2_655 2_655
O1 Ni2 O2 60.92(13) . .
O1 Ni2 O2 106.55(14) 2_655 .
N1 Ni2 O2 89.91(16) . .
N1 Ni2 O2 152.47(14) 2_655 .
O2 Ni2 O2 92.98(19) 2_655 .
O1 Ni2 C2 30.61(14) . .
O1 Ni2 C2 136.34(16) 2_655 .
N1 Ni2 C2 93.72(17) . .
N1 Ni2 C2 122.60(16) 2_655 .
O2 Ni2 C2 102.50(15) 2_655 .
O2 Ni2 C2 30.36(14) . .
O1 Ni2 C2 136.34(16) . 2_655
O1 Ni2 C2 30.61(15) 2_655 2_655
N1 Ni2 C2 122.60(16) . 2_655
N1 Ni2 C2 93.72(17) 2_655 2_655
O2 Ni2 C2 30.36(14) 2_655 2_655
O2 Ni2 C2 102.50(15) . 2_655
C2 Ni2 C2 124.0(2) . 2_655
C2 O1 Ni2 94.4(3) . .
C2 O2 Ni2 84.9(3) . .
C3 O3 Ni1 90.2(3) . .
C3 O4 Ni1 87.3(3) . .
C18 O7 Ni1 130.3(3) . 6_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N5 1.314(6) .
C1 N6 1.346(7) .
C1 H1 0.9300 .
C2 O2 1.258(6) .
C2 O1 1.266(6) .
C2 C7 1.493(7) .
C2 Ni2 2.480(5) .
C3 O3 1.247(6) .
C3 O4 1.272(6) .
C3 C10 1.489(7) .
C3 Ni1 2.441(5) .
C4 N1 1.306(6) .
C4 N2 1.363(7) .
C4 H4 0.9300 .
C5 C24 1.341(9) .
C5 C26 1.344(9) .
C5 N6 1.442(6) .
C6 C7 1.378(7) .
C6 C10 1.391(7) .
C6 H6 0.9300 .
C7 C11 1.387(7) .
C8 C23 1.355(8) .
C8 N1 1.378(7) .
C8 H8 0.9300 .
C9 C27 1.335(9) .
C9 C25 1.343(9) .
C9 N4 1.432(6) .
C10 C13 1.384(7) .
C11 C12 1.375(7) .
C11 H11 0.9300 .
C12 C13 1.396(7) .
C12 C18 1.511(7) .
C13 H13 0.9300 .
C14 N3 1.308(6) .
C14 N4 1.339(7) .
C14 H14 0.9300 .
C15 C16 1.357(7) .
C15 N3 1.362(7) .
C15 H15 0.9300 .
C16 N4 1.371(7) .
C16 H16 0.9300 .
C17 C22 1.376(8) .
C17 C20 1.385(8) .
C17 N2 1.428(6) .
C18 O7 1.241(6) .
C18 O6 1.258(6) .
C19 C21 1.354(8) .
C19 N5 1.357(7) .
C19 H19 0.9300 .
C20 C22 1.378(7) 7_666
C20 H20 0.9300 .
C21 N6 1.371(8) .
C21 H21 0.9300 .
C22 C20 1.378(7) 7_666
C22 H22 0.9300 .
C23 N2 1.374(7) .
C23 H23 0.9300 .
C24 C27 1.386(9) .
C24 H24 0.9300 .
C25 C26 1.381(9) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 H27 0.9300 .
N1 Ni2 2.053(4) .
N3 Ni1 2.049(4) .
N5 Ni1 2.037(4) 8_566
Ni1 N5 2.037(4) 8_465
Ni1 O7 2.052(3) 6_565
Ni1 O5 2.078(4) .
Ni1 O3 2.095(3) .
Ni1 O4 2.145(3) .
Ni2 O1 2.037(3) .
Ni2 O1 2.037(3) 2_655
Ni2 N1 2.053(4) 2_655
Ni2 O2 2.252(4) 2_655
Ni2 O2 2.252(4) .
Ni2 C2 2.480(5) 2_655
O7 Ni1 2.052(3) 6_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C10 C6 C7 C11 -1.3(8) . .
C10 C6 C7 C2 174.8(5) . .
O2 C2 C7 C6 -172.8(5) . .
O1 C2 C7 C6 3.7(8) . .
Ni2 C2 C7 C6 -42(2) . .
O2 C2 C7 C11 3.2(8) . .
O1 C2 C7 C11 179.7(5) . .
Ni2 C2 C7 C11 134(2) . .
C7 C6 C10 C13 2.5(8) . .
C7 C6 C10 C3 -175.1(5) . .
O3 C3 C10 C13 -178.6(5) . .
O4 C3 C10 C13 -1.9(8) . .
Ni1 C3 C10 C13 -102(3) . .
O3 C3 C10 C6 -1.0(8) . .
O4 C3 C10 C6 175.7(5) . .
Ni1 C3 C10 C6 75(3) . .
C6 C7 C11 C12 -0.2(8) . .
C2 C7 C11 C12 -176.2(5) . .
C7 C11 C12 C13 0.5(9) . .
C7 C11 C12 C18 177.0(5) . .
C6 C10 C13 C12 -2.2(8) . .
C3 C10 C13 C12 175.4(5) . .
C11 C12 C13 C10 0.7(9) . .
C18 C12 C13 C10 -175.8(5) . .
N3 C15 C16 N4 -0.7(7) . .
C11 C12 C18 O7 -9.3(9) . .
C13 C12 C18 O7 167.2(6) . .
C11 C12 C18 O6 169.5(6) . .
C13 C12 C18 O6 -13.9(9) . .
C22 C17 C20 C22 -0.2(12) . 7_666
N2 C17 C20 C22 -178.4(6) . 7_666
N5 C19 C21 N6 -0.6(8) . .
C20 C17 C22 C20 0.2(12) . 7_666
N2 C17 C22 C20 178.5(6) . 7_666
N1 C8 C23 N2 -0.6(8) . .
C26 C5 C24 C27 -1.2(15) . .
N6 C5 C24 C27 179.3(8) . .
C27 C9 C25 C26 -0.5(14) . .
N4 C9 C25 C26 178.9(8) . .
C24 C5 C26 C25 1.9(14) . .
N6 C5 C26 C25 -178.5(8) . .
C9 C25 C26 C5 -1.1(15) . .
C25 C9 C27 C24 1.2(14) . .
N4 C9 C27 C24 -178.1(8) . .
C5 C24 C27 C9 -0.4(17) . .
N2 C4 N1 C8 -1.8(7) . .
N2 C4 N1 Ni2 -176.8(3) . .
C23 C8 N1 C4 1.5(7) . .
C23 C8 N1 Ni2 176.9(4) . .
N1 C4 N2 C23 1.5(7) . .
N1 C4 N2 C17 -177.1(5) . .
C8 C23 N2 C4 -0.5(7) . .
C8 C23 N2 C17 178.2(5) . .
C22 C17 N2 C4 143.5(7) . .
C20 C17 N2 C4 -38.2(9) . .
C22 C17 N2 C23 -34.9(9) . .
C20 C17 N2 C23 143.3(7) . .
N4 C14 N3 C15 -0.5(7) . .
N4 C14 N3 Ni1 176.6(4) . .
C16 C15 N3 C14 0.7(7) . .
C16 C15 N3 Ni1 -176.0(4) . .
N3 C14 N4 C16 0.1(7) . .
N3 C14 N4 C9 -176.1(5) . .
C15 C16 N4 C14 0.4(7) . .
C15 C16 N4 C9 176.4(6) . .
C27 C9 N4 C14 142.6(8) . .
C25 C9 N4 C14 -36.7(10) . .
C27 C9 N4 C16 -32.7(11) . .
C25 C9 N4 C16 148.0(7) . .
N6 C1 N5 C19 -0.4(7) . .
N6 C1 N5 Ni1 -174.4(4) . 8_566
C21 C19 N5 C1 0.6(8) . .
C21 C19 N5 Ni1 173.2(5) . 8_566
N5 C1 N6 C21 0.1(7) . .
N5 C1 N6 C5 -177.9(5) . .
C19 C21 N6 C1 0.3(8) . .
C19 C21 N6 C5 178.2(6) . .
C24 C5 N6 C1 19.4(10) . .
C26 C5 N6 C1 -160.1(7) . .
C24 C5 N6 C21 -158.1(8) . .
C26 C5 N6 C21 22.4(11) . .
C14 N3 Ni1 N5 -148.6(5) . 8_465
C15 N3 Ni1 N5 27.7(5) . 8_465
C14 N3 Ni1 O7 43.4(18) . 6_565
C15 N3 Ni1 O7 -140.4(14) . 6_565
C14 N3 Ni1 O5 -49.9(5) . .
C15 N3 Ni1 O5 126.3(5) . .
C14 N3 Ni1 O3 114.5(4) . .
C15 N3 Ni1 O3 -69.2(5) . .
C14 N3 Ni1 O4 52.6(4) . .
C15 N3 Ni1 O4 -131.2(5) . .
C14 N3 Ni1 C3 84.0(5) . .
C15 N3 Ni1 C3 -99.8(5) . .
O3 C3 Ni1 N5 -0.4(4) . 8_465
O4 C3 Ni1 N5 175.6(3) . 8_465
C10 C3 Ni1 N5 -80(3) . 8_465
O3 C3 Ni1 N3 95.8(3) . .
O4 C3 Ni1 N3 -88.1(3) . .
C10 C3 Ni1 N3 16(3) . .
O3 C3 Ni1 O7 -87.9(3) . 6_565
O4 C3 Ni1 O7 88.2(3) . 6_565
C10 C3 Ni1 O7 -168(3) . 6_565
O3 C3 Ni1 O5 -176.0(3) . .
O4 C3 Ni1 O5 0.0(4) . .
C10 C3 Ni1 O5 104(3) . .
O4 C3 Ni1 O3 176.0(5) . .
C10 C3 Ni1 O3 -80(3) . .
O3 C3 Ni1 O4 -176.0(5) . .
C10 C3 Ni1 O4 104(3) . .
C4 N1 Ni2 O1 -58.4(5) . .
C8 N1 Ni2 O1 127.4(4) . .
C4 N1 Ni2 O1 108.7(5) . 2_655
C8 N1 Ni2 O1 -65.5(5) . 2_655
C4 N1 Ni2 N1 -152.0(6) . 2_655
C8 N1 Ni2 N1 33.8(4) . 2_655
C4 N1 Ni2 O2 98.5(6) . 2_655
C8 N1 Ni2 O2 -75.8(6) . 2_655
C4 N1 Ni2 O2 2.2(5) . .
C8 N1 Ni2 O2 -172.1(4) . .
C4 N1 Ni2 C2 -28.0(5) . .
C8 N1 Ni2 C2 157.8(5) . .
C4 N1 Ni2 C2 107.0(5) . 2_655
C8 N1 Ni2 C2 -67.2(5) . 2_655
O2 C2 Ni2 O1 -175.6(5) . .
C7 C2 Ni2 O1 50(2) . .
O2 C2 Ni2 O1 -13.4(4) . 2_655
O1 C2 Ni2 O1 162.2(3) . 2_655
C7 C2 Ni2 O1 -148(2) . 2_655
O2 C2 Ni2 N1 83.4(3) . .
O1 C2 Ni2 N1 -100.9(3) . .
C7 C2 Ni2 N1 -51(2) . .
O2 C2 Ni2 N1 -172.2(3) . 2_655
O1 C2 Ni2 N1 3.4(4) . 2_655
C7 C2 Ni2 N1 53(2) . 2_655
O2 C2 Ni2 O2 -74.2(4) . 2_655
O1 C2 Ni2 O2 101.4(3) . 2_655
C7 C2 Ni2 O2 151(2) . 2_655
O1 C2 Ni2 O2 175.6(5) . .
C7 C2 Ni2 O2 -135(2) . .
O2 C2 Ni2 C2 -50.6(3) . 2_655
O1 C2 Ni2 C2 125.0(3) . 2_655
C7 C2 Ni2 C2 175(2) . 2_655
O2 C2 O1 Ni2 4.6(5) . .
C7 C2 O1 Ni2 -172.0(4) . .
O1 Ni2 O1 C2 -47.0(3) 2_655 .
N1 Ni2 O1 C2 82.4(3) . .
N1 Ni2 O1 C2 -177.1(3) 2_655 .
O2 Ni2 O1 C2 -86.6(3) 2_655 .
O2 Ni2 O1 C2 -2.5(3) . .
C2 Ni2 O1 C2 -79.6(5) 2_655 .
O1 C2 O2 Ni2 -4.1(5) . .
C7 C2 O2 Ni2 172.3(5) . .
O1 Ni2 O2 C2 2.6(3) . .
O1 Ni2 O2 C2 170.4(3) 2_655 .
N1 Ni2 O2 C2 -97.5(3) . .
N1 Ni2 O2 C2 14.3(5) 2_655 .
O2 Ni2 O2 C2 109.9(3) 2_655 .
C2 Ni2 O2 C2 139.0(3) 2_655 .
O4 C3 O3 Ni1 -4.0(5) . .
C10 C3 O3 Ni1 172.6(4) . .
N5 Ni1 O3 C3 179.7(3) 8_465 .
N3 Ni1 O3 C3 -84.0(3) . .
O7 Ni1 O3 C3 90.6(3) 6_565 .
O5 Ni1 O3 C3 10.8(7) . .
O4 Ni1 O3 C3 2.3(3) . .
O3 C3 O4 Ni1 4.0(5) . .
C10 C3 O4 Ni1 -172.7(4) . .
N5 Ni1 O4 C3 -9.6(6) 8_465 .
N3 Ni1 O4 C3 90.6(3) . .
O7 Ni1 O4 C3 -90.3(3) 6_565 .
O5 Ni1 O4 C3 -180.0(3) . .
O3 Ni1 O4 C3 -2.3(3) . .
O6 C18 O7 Ni1 -4.9(10) . 6_566
C12 C18 O7 Ni1 173.8(4) . 6_566
