#------------------------------------------------------------------------------
#$Date: 2017-09-19 06:41:43 +0300 (Tue, 19 Sep 2017) $
#$Revision: 201012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/42/7044257.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_7044257
loop_
_publ_author_name
'Liu, Zhi-Qiang'
'Zhao, Yue'
'Zhang, Xiu-Du'
'Kang, Yan-Shang'
'Lu, Qingyi'
'Azam, Mohammad'
'Al-Resayes, Saud I'
'Sun, Wei-Yin'
_publ_section_title
;
 Metal-organic frameworks with 1,4-di(1H-imidazol-4-yl)benzene and varied
 carboxylate ligands for selectively sensing Fe(III) Ion and ketone
 molecules
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02981K
_journal_year                    2017
_chemical_formula_sum            'C54 H58 N8 Ni3 O24'
_chemical_formula_weight         1379.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-09-13 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                78.028(5)
_cell_angle_beta                 79.552(5)
_cell_angle_gamma                88.318(5)
_cell_formula_units_Z            1
_cell_length_a                   7.096(5)
_cell_length_b                   13.946(5)
_cell_length_c                   15.121(5)
_cell_measurement_reflns_used    6130
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5488
_cell_measurement_theta_min      2.2465
_cell_volume                     1439.5(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12793
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6592
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      147.459
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0358P)²+1.2486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5378
_reflns_number_total             6592
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02981k2.cif
_cod_data_source_block           3
_cod_database_code               7044257
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.848
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 1.000000 0.000000 0.500000 0.01589(11) Uani 1 2 d S . P
Ni2 Ni 0.59855(5) 0.25494(2) 1.13338(2) 0.01847(10) Uani 1 1 d . . .
N1 N 0.5964(3) 0.28876(15) 1.25885(14) 0.0230(5) Uani 1 1 d . . .
N2 N 0.5775(4) 0.26323(16) 1.40822(15) 0.0301(5) Uani 1 1 d . . .
H2 H 0.577231 0.232638 1.463816 0.036 Uiso 1 1 calc R U .
N3 N 0.9612(3) -0.14812(14) 0.54336(14) 0.0225(5) Uani 1 1 d . . .
N4 N 0.9373(4) -0.29355(15) 0.63424(15) 0.0278(5) Uani 1 1 d . . .
H4 H 0.923967 -0.337732 0.683979 0.033 Uiso 1 1 calc R U .
O1 O 0.6027(3) 0.21269(15) 1.01005(12) 0.0283(4) Uani 1 1 d . . .
O2 O 0.2968(3) 0.16880(17) 1.02453(14) 0.0383(5) Uani 1 1 d . . .
O3 O 0.8197(3) 0.02259(12) 0.61719(12) 0.0235(4) Uani 1 1 d . . .
O4 O 0.5731(3) 0.10489(14) 0.56402(12) 0.0262(4) Uani 1 1 d . . .
O5 O -0.0906(3) 0.58899(13) 0.82746(14) 0.0317(5) Uani 1 1 d . . .
O6 O -0.3248(3) 0.47750(14) 0.87959(14) 0.0303(5) Uani 1 1 d . . .
O7 O 0.8979(3) 0.27837(15) 1.09566(16) 0.0366(5) Uani 1 1 d . . .
H7A H 0.949273 0.320968 1.115834 0.044 Uiso 1 1 d R U .
H7B H 0.948573 0.277068 1.038433 0.044 Uiso 1 1 d R U .
O8 O 0.5781(3) 0.39678(14) 1.06821(13) 0.0324(5) Uani 1 1 d . . .
H8A H 0.476757 0.419651 1.090085 0.049 Uiso 1 1 d R U .
H8B H 0.597012 0.400154 1.018090 0.039 Uiso 1 1 d R U .
O9 O 0.3057(3) 0.23719(14) 1.16985(12) 0.0279(4) Uani 1 1 d . . .
H9A H 0.262991 0.222617 1.127453 0.042 Uiso 1 1 d R U .
H9B H 0.238608 0.292490 1.167013 0.033 Uiso 1 1 d R U .
O10 O 1.2381(3) -0.01247(13) 0.56856(12) 0.0265(4) Uani 1 1 d . . .
H10B H 1.327692 -0.037661 0.539312 0.040 Uiso 1 1 d R U .
H10A H 1.293989 0.037370 0.577473 0.032 Uiso 1 1 d R U .
O11 O 0.9548(4) 0.0716(3) 0.0538(3) 0.1199(18) Uani 1 1 d . . .
H11B H 0.916319 0.080887 0.002666 0.180 Uiso 1 1 d DR U .
H11C H 1.047019 0.110717 0.049806 0.180 Uiso 1 1 d R U .
O12 O 0.6572(3) 0.10782(14) 1.18596(14) 0.0390(5) Uani 1 1 d . . .
H12B H 0.752894 0.088558 1.148419 0.047 Uiso 1 1 d R U .
H12A H 0.565794 0.061558 1.198221 0.047 Uiso 1 1 d R U .
C1 C 0.6046(5) 0.2226(2) 1.33440(18) 0.0303(6) Uani 1 1 d . . .
H1 H 0.626429 0.156228 1.335989 0.036 Uiso 1 1 calc R U .
C2 C 0.5602(4) 0.37601(19) 1.28782(17) 0.0246(6) Uani 1 1 d . . .
H2A H 0.544814 0.436009 1.249442 0.030 Uiso 1 1 calc R U .
C3 C 0.5499(4) 0.36219(19) 1.38053(17) 0.0220(5) Uani 1 1 d . . .
C4 C 0.5219(4) 0.43154(19) 1.44254(17) 0.0217(5) Uani 1 1 d . . .
C5 C 0.4796(4) 0.5291(2) 1.40946(18) 0.0272(6) Uani 1 1 d . . .
H5 H 0.465079 0.549110 1.348478 0.033 Uiso 1 1 calc R U .
C6 C 0.4589(4) 0.5963(2) 1.46549(18) 0.0267(6) Uani 1 1 d . . .
H6 H 0.431704 0.661151 1.441690 0.032 Uiso 1 1 calc R U .
C7 C 0.4655(4) 0.18158(19) 0.98166(17) 0.0219(5) Uani 1 1 d . . .
C8 C 0.5107(4) 0.15485(19) 0.88846(17) 0.0218(5) Uani 1 1 d . . .
C9 C 0.6575(4) 0.0880(2) 0.87327(18) 0.0286(6) Uani 1 1 d . . .
H9 H 0.723264 0.061361 0.920448 0.034 Uiso 1 1 calc DR U .
C10 C 0.7065(4) 0.0609(2) 0.78956(18) 0.0263(6) Uani 1 1 d . . .
H10 H 0.805162 0.016693 0.780424 0.032 Uiso 1 1 calc R U .
C11 C 0.6088(4) 0.09951(17) 0.71901(17) 0.0190(5) Uani 1 1 d . . .
C12 C 0.6704(4) 0.07353(17) 0.62614(16) 0.0193(5) Uani 1 1 d . . .
C13 C 0.4588(4) 0.16496(18) 0.73376(17) 0.0197(5) Uani 1 1 d . . .
H13 H 0.391038 0.189472 0.686837 0.024 Uiso 1 1 calc R U .
C14 C 0.4094(3) 0.19397(17) 0.81774(17) 0.0193(5) Uani 1 1 d . . .
C15 C 0.2603(4) 0.27077(18) 0.82919(17) 0.0201(5) Uani 1 1 d . . .
C16 C 0.0767(4) 0.26058(19) 0.8124(2) 0.0269(6) Uani 1 1 d . . .
H16 H 0.043650 0.204296 0.794603 0.032 Uiso 1 1 calc R U .
C17 C 0.3064(4) 0.3554(2) 0.8553(2) 0.0280(6) Uani 1 1 d . . .
H17 H 0.427796 0.362542 0.868289 0.034 Uiso 1 1 calc R U .
C18 C -0.0583(4) 0.3340(2) 0.8219(2) 0.0272(6) Uani 1 1 d . . .
H18 H -0.182174 0.325498 0.812598 0.033 Uiso 1 1 calc R U .
C19 C 0.1731(4) 0.42981(19) 0.8622(2) 0.0279(6) Uani 1 1 d . . .
H19 H 0.207193 0.486895 0.878290 0.033 Uiso 1 1 calc R U .
C20 C -0.0088(4) 0.41974(18) 0.84534(17) 0.0215(5) Uani 1 1 d . . .
C21 C -0.1516(4) 0.50176(18) 0.85146(17) 0.0215(5) Uani 1 1 d . . .
C22 C 0.9363(4) -0.19567(18) 0.62893(18) 0.0282(6) Uani 1 1 d . . .
H22 H 0.920134 -0.165962 0.679442 0.034 Uiso 1 1 calc R U .
C23 C 0.9773(4) -0.21923(18) 0.49146(18) 0.0236(6) Uani 1 1 d . . .
H23 H 0.995197 -0.206867 0.427639 0.028 Uiso 1 1 calc R U .
C24 C 0.9632(4) -0.31030(17) 0.54677(17) 0.0209(5) Uani 1 1 d . . .
C25 C 0.9787(4) -0.40785(17) 0.52418(18) 0.0203(5) Uani 1 1 d . . .
C26 C 0.9627(4) -0.41871(18) 0.43640(19) 0.0248(6) Uani 1 1 d . . .
H26 H 0.936752 -0.364213 0.393373 0.030 Uiso 1 1 calc R U .
C27 C 1.0152(4) -0.49080(18) 0.58788(18) 0.0235(5) Uani 1 1 d . . .
H27 H 1.024879 -0.485214 0.647133 0.028 Uiso 1 1 calc R U .
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
N3 Ni1 N3 180.0 . 2_756
N3 Ni1 O3 90.25(7) . .
N3 Ni1 O3 89.75(7) 2_756 .
N3 Ni1 O3 89.75(7) . 2_756
N3 Ni1 O3 90.25(8) 2_756 2_756
O3 Ni1 O3 180.0 . 2_756
N3 Ni1 O10 87.97(8) . .
N3 Ni1 O10 92.03(8) 2_756 .
O3 Ni1 O10 90.66(8) . .
O3 Ni1 O10 89.34(8) 2_756 .
N3 Ni1 O10 92.03(8) . 2_756
N3 Ni1 O10 87.97(8) 2_756 2_756
O3 Ni1 O10 89.34(8) . 2_756
O3 Ni1 O10 90.66(8) 2_756 2_756
O10 Ni1 O10 180.0 . 2_756
O8 Ni2 N1 94.18(8) . .
O8 Ni2 O9 92.98(8) . .
N1 Ni2 O9 87.66(8) . .
O8 Ni2 O1 89.03(8) . .
N1 Ni2 O1 176.79(8) . .
O9 Ni2 O1 92.33(8) . .
O8 Ni2 O12 171.36(8) . .
N1 Ni2 O12 90.63(8) . .
O9 Ni2 O12 94.38(9) . .
O1 Ni2 O12 86.17(8) . .
O8 Ni2 O7 85.24(9) . .
N1 Ni2 O7 91.67(9) . .
O9 Ni2 O7 178.05(8) . .
O1 Ni2 O7 88.44(8) . .
O12 Ni2 O7 87.46(9) . .
C1 N1 C2 105.0(2) . .
C1 N1 Ni2 123.69(18) . .
C2 N1 Ni2 130.65(17) . .
C1 N2 C3 108.6(2) . .
C1 N2 H2 125.7 . .
C3 N2 H2 125.7 . .
C22 N3 C23 105.5(2) . .
C22 N3 Ni1 125.47(18) . .
C23 N3 Ni1 128.64(17) . .
C22 N4 C24 108.2(2) . .
C22 N4 H4 125.9 . .
C24 N4 H4 125.9 . .
C7 O1 Ni2 127.93(16) . .
C12 O3 Ni1 130.22(16) . .
Ni2 O7 H7A 119.1 . .
Ni2 O7 H7B 116.4 . .
H7A O7 H7B 112.5 . .
Ni2 O8 H8A 109.5 . .
Ni2 O8 H8B 109.6 . .
H8A O8 H8B 116.7 . .
Ni2 O9 H9A 109.5 . .
Ni2 O9 H9B 115.5 . .
H9A O9 H9B 92.5 . .
Ni1 O10 H10B 109.5 . .
Ni1 O10 H10A 122.7 . .
H10B O10 H10A 100.9 . .
H11B O11 H11C 109.5 . .
Ni2 O12 H12B 108.7 . .
Ni2 O12 H12A 120.9 . .
H12B O12 H12A 106.6 . .
N1 C1 N2 111.3(2) . .
N1 C1 H1 124.4 . .
N2 C1 H1 124.4 . .
C3 C2 N1 110.6(2) . .
C3 C2 H2A 124.7 . .
N1 C2 H2A 124.7 . .
C2 C3 N2 104.4(2) . .
C2 C3 C4 131.4(2) . .
N2 C3 C4 124.2(2) . .
C5 C4 C6 118.0(2) . 2_668
C5 C4 C3 120.0(2) . .
C6 C4 C3 122.0(2) 2_668 .
C6 C5 C4 121.1(2) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C4 120.9(2) . 2_668
C5 C6 H6 119.5 . .
C4 C6 H6 119.5 2_668 .
O2 C7 O1 125.9(2) . .
O2 C7 C8 117.6(2) . .
O1 C7 C8 116.5(2) . .
C9 C8 C14 119.5(2) . .
C9 C8 C7 118.2(2) . .
C14 C8 C7 122.3(2) . .
C10 C9 C8 121.0(3) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 120.0(2) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C13 119.6(2) . .
C10 C11 C12 119.6(2) . .
C13 C11 C12 120.8(2) . .
O3 C12 O4 125.5(2) . .
O3 C12 C11 115.8(2) . .
O4 C12 C11 118.8(2) . .
C14 C13 C11 121.0(2) . .
C14 C13 H13 119.5 . .
C11 C13 H13 119.5 . .
C13 C14 C8 118.8(2) . .
C13 C14 C15 120.0(2) . .
C8 C14 C15 121.1(2) . .
C17 C15 C16 118.7(2) . .
C17 C15 C14 119.6(2) . .
C16 C15 C14 121.7(2) . .
C15 C16 C18 120.5(2) . .
C15 C16 H16 119.7 . .
C18 C16 H16 119.7 . .
C15 C17 C19 120.7(3) . .
C15 C17 H17 119.7 . .
C19 C17 H17 119.7 . .
C20 C18 C16 120.3(3) . .
C20 C18 H18 119.9 . .
C16 C18 H18 119.9 . .
C20 C19 C17 120.6(3) . .
C20 C19 H19 119.7 . .
C17 C19 H19 119.7 . .
C19 C20 C18 119.2(2) . .
C19 C20 C21 120.2(2) . .
C18 C20 C21 120.6(2) . .
O6 C21 O5 124.6(2) . .
O6 C21 C20 117.0(2) . .
O5 C21 C20 118.4(2) . .
N3 C22 N4 111.1(2) . .
N3 C22 H22 124.4 . .
N4 C22 H22 124.4 . .
C24 C23 N3 110.5(2) . .
C24 C23 H23 124.8 . .
N3 C23 H23 124.8 . .
C23 C24 N4 104.7(2) . .
C23 C24 C25 130.9(2) . .
N4 C24 C25 124.4(2) . .
C26 C25 C27 118.4(2) . .
C26 C25 C24 119.9(2) . .
C27 C25 C24 121.6(2) . .
C27 C26 C25 121.1(2) 2_746 .
C27 C26 H26 119.5 2_746 .
C25 C26 H26 119.5 . .
C26 C27 C25 120.5(2) 2_746 .
C26 C27 H27 119.8 2_746 .
C25 C27 H27 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 2.044(2) .
Ni1 N3 2.044(2) 2_756
Ni1 O3 2.0644(17) .
Ni1 O3 2.0644(17) 2_756
Ni1 O10 2.122(2) .
Ni1 O10 2.122(2) 2_756
Ni2 O8 2.032(2) .
Ni2 N1 2.045(2) .
Ni2 O9 2.059(2) .
Ni2 O1 2.0643(19) .
Ni2 O12 2.100(2) .
Ni2 O7 2.114(2) .
N1 C1 1.320(3) .
N1 C2 1.379(3) .
N2 C1 1.335(3) .
N2 C3 1.376(3) .
N2 H2 0.8600 .
N3 C22 1.309(3) .
N3 C23 1.377(3) .
N4 C22 1.350(3) .
N4 C24 1.369(3) .
N4 H4 0.8600 .
O1 C7 1.254(3) .
O2 C7 1.252(3) .
O3 C12 1.261(3) .
O4 C12 1.264(3) .
O5 C21 1.261(3) .
O6 C21 1.257(3) .
O7 H7A 0.8409 .
O7 H7B 0.8785 .
O8 H8A 0.8200 .
O8 H8B 0.7371 .
O9 H9A 0.8200 .
O9 H9B 0.8921 .
O10 H10B 0.8200 .
O10 H10A 0.8562 .
O11 H11B 0.8500 .
O11 H11C 0.8500 .
O12 H12B 0.8763 .
O12 H12A 0.8961 .
C1 H1 0.9300 .
C2 C3 1.364(4) .
C2 H2A 0.9300 .
C3 C4 1.467(3) .
C4 C5 1.392(4) .
C4 C6 1.394(4) 2_668
C5 C6 1.377(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.508(3) .
C8 C9 1.398(3) .
C8 C14 1.404(4) .
C9 C10 1.377(4) .
C9 H9 0.9300 .
C10 C11 1.384(4) .
C10 H10 0.9300 .
C11 C13 1.399(3) .
C11 C12 1.508(3) .
C13 C14 1.394(3) .
C13 H13 0.9300 .
C14 C15 1.497(3) .
C15 C17 1.385(4) .
C15 C16 1.388(4) .
C16 C18 1.393(3) .
C16 H16 0.9300 .
C17 C19 1.391(3) .
C17 H17 0.9300 .
C18 C20 1.387(4) .
C18 H18 0.9300 .
C19 C20 1.377(4) .
C19 H19 0.9300 .
C20 C21 1.512(3) .
C22 H22 0.9300 .
C23 C24 1.364(3) .
C23 H23 0.9300 .
C24 C25 1.466(3) .
C25 C26 1.392(4) .
C25 C27 1.394(3) .
C26 C27 1.383(3) 2_746
C26 H26 0.9300 .
C27 H27 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C22 H22 O9 0.93 2.56 3.158(3) 122.1 2_657
C1 H1 O12 0.93 2.47 2.982(3) 114.8 .
C1 H1 O10 0.93 2.49 3.256(3) 139.4 2_757
O12 H12B O11 0.88 1.88 2.744(4) 168.9 1_556
O11 H11C O2 0.85 1.91 2.735(4) 162.7 1_654
O10 H10A O4 0.86 2.18 2.908(3) 143.3 1_655
O10 H10B O4 0.82 2.00 2.733(3) 149.2 2_756
O9 H9B O5 0.89 1.94 2.830(3) 174.9 2_567
O9 H9A O2 0.82 1.84 2.582(3) 150.0 .
O8 H8B O6 0.74 2.13 2.807(3) 153.1 1_655
O8 H8A O6 0.82 1.85 2.608(3) 152.6 2_567
O7 H7A O5 0.84 2.04 2.874(3) 173.3 2_667
N4 H4 O5 0.86 2.18 3.014(3) 162.2 1_645
N2 H2 O4 0.86 2.08 2.872(3) 152.2 1_556
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
C2 N1 C1 N2 -0.5(3) . .
Ni2 N1 C1 N2 -172.4(2) . .
C3 N2 C1 N1 -0.1(4) . .
C1 N1 C2 C3 1.0(3) . .
Ni2 N1 C2 C3 172.11(19) . .
N1 C2 C3 N2 -1.1(3) . .
N1 C2 C3 C4 177.4(3) . .
C1 N2 C3 C2 0.7(3) . .
C1 N2 C3 C4 -177.9(3) . .
C2 C3 C4 C5 7.0(5) . .
N2 C3 C4 C5 -174.8(3) . .
C2 C3 C4 C6 -171.3(3) . 2_668
N2 C3 C4 C6 6.9(4) . 2_668
C6 C4 C5 C6 0.5(5) 2_668 .
C3 C4 C5 C6 -177.8(3) . .
C4 C5 C6 C4 -0.6(5) . 2_668
Ni2 O1 C7 O2 -1.1(4) . .
Ni2 O1 C7 C8 -179.33(16) . .
O2 C7 C8 C9 -124.0(3) . .
O1 C7 C8 C9 54.4(4) . .
O2 C7 C8 C14 55.3(4) . .
O1 C7 C8 C14 -126.2(3) . .
C14 C8 C9 C10 1.0(4) . .
C7 C8 C9 C10 -179.7(3) . .
C8 C9 C10 C11 -0.5(5) . .
C9 C10 C11 C13 -0.9(4) . .
C9 C10 C11 C12 176.8(3) . .
Ni1 O3 C12 O4 17.3(4) . .
Ni1 O3 C12 C11 -161.42(17) . .
C10 C11 C12 O3 -5.1(4) . .
C13 C11 C12 O3 172.5(2) . .
C10 C11 C12 O4 176.1(3) . .
C13 C11 C12 O4 -6.3(4) . .
C10 C11 C13 C14 1.7(4) . .
C12 C11 C13 C14 -175.9(2) . .
C11 C13 C14 C8 -1.2(4) . .
C11 C13 C14 C15 174.6(2) . .
C9 C8 C14 C13 -0.1(4) . .
C7 C8 C14 C13 -179.5(2) . .
C9 C8 C14 C15 -175.8(3) . .
C7 C8 C14 C15 4.8(4) . .
C13 C14 C15 C17 -122.1(3) . .
C8 C14 C15 C17 53.5(4) . .
C13 C14 C15 C16 56.4(4) . .
C8 C14 C15 C16 -127.9(3) . .
C17 C15 C16 C18 -0.2(4) . .
C14 C15 C16 C18 -178.8(2) . .
C16 C15 C17 C19 -1.6(4) . .
C14 C15 C17 C19 177.0(2) . .
C15 C16 C18 C20 2.2(4) . .
C15 C17 C19 C20 1.6(4) . .
C17 C19 C20 C18 0.4(4) . .
C17 C19 C20 C21 -179.0(2) . .
C16 C18 C20 C19 -2.3(4) . .
C16 C18 C20 C21 177.1(2) . .
C19 C20 C21 O6 -146.4(3) . .
C18 C20 C21 O6 34.2(4) . .
C19 C20 C21 O5 34.3(4) . .
C18 C20 C21 O5 -145.1(3) . .
C23 N3 C22 N4 0.5(3) . .
Ni1 N3 C22 N4 -172.77(19) . .
C24 N4 C22 N3 -0.4(3) . .
C22 N3 C23 C24 -0.4(3) . .
Ni1 N3 C23 C24 172.54(19) . .
N3 C23 C24 N4 0.2(3) . .
N3 C23 C24 C25 -177.4(3) . .
C22 N4 C24 C23 0.1(3) . .
C22 N4 C24 C25 177.9(3) . .
C23 C24 C25 C26 -16.9(4) . .
N4 C24 C25 C26 165.9(3) . .
C23 C24 C25 C27 161.1(3) . .
N4 C24 C25 C27 -16.1(4) . .
C27 C25 C26 C27 -0.8(4) . 2_746
C24 C25 C26 C27 177.2(2) . 2_746
C26 C25 C27 C26 0.8(4) . 2_746
C24 C25 C27 C26 -177.2(2) . 2_746
