#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:49:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179349 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/46/4324641.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_4324641
loop_
_publ_author_name
'Jinsong Hu'
'Liangfang Huang'
'Xiaoqiang Yao'
'Ling Qin'
'Yizhi Li'
'Zijian Guo'
'Hegen Zheng'
'Ziling Xue'
_publ_section_title
;
 Six New Metal-Organic Frameworks Based on Polycarboxylate Acids and
 V-shaped Imidazole-Based Synthon: Syntheses, Crystal Structures, and
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2404
_journal_page_last               2414
_journal_paper_doi               10.1021/ic102207n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C44 H40 N8 Ni O11'
_chemical_formula_sum            'C44 H40 N8 Ni O11'
_chemical_formula_weight         915.53
_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                 102.028(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.548(2)
_cell_length_b                   10.1451(8)
_cell_length_c                   30.495(2)
_cell_measurement_reflns_used    3417
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      2.21
_cell_volume                     8033.0(10)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            19378
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0573P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                4948
_reflns_number_total             7031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102207n_si_002_4.cif
_cod_data_source_block           4
_cod_original_cell_volume        8033.0(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4324641
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
O3 O 0.30201(10) 0.4673(3) 0.29890(7) 0.0433(7) Uani 1 1 d .
C44 C 0.32954(15) 0.4932(3) 0.33751(11) 0.0317(9) Uani 1 1 d .
C8 C -0.03606(15) 0.1684(4) 0.48741(11) 0.0401(10) Uani 1 1 d .
H8 H -0.0621 0.1307 0.4995 0.048 Uiso 1 1 calc R
C7 C -0.02242(14) 0.1125(4) 0.45029(11) 0.0376(10) Uani 1 1 d .
H7 H -0.0388 0.0364 0.4375 0.045 Uiso 1 1 calc R
N8 N 0.17967(11) 0.1146(3) -0.13372(8) 0.0304(7) Uani 1 1 d .
C36 C 0.16437(15) 0.1548(4) -0.09725(11) 0.0358(9) Uani 1 1 d .
H36 H 0.1402 0.1109 -0.0845 0.043 Uiso 1 1 calc R
C35 C 0.21533(14) 0.2065(4) -0.13996(11) 0.0374(10) Uani 1 1 d .
H35 H 0.2334 0.2046 -0.1630 0.045 Uiso 1 1 calc R
C34 C 0.22050(15) 0.2993(4) -0.10825(11) 0.0422(10) Uani 1 1 d .
H34 H 0.2421 0.3723 -0.1054 0.051 Uiso 1 1 calc R
N7 N 0.18805(12) 0.2666(3) -0.08097(9) 0.0352(8) Uani 1 1 d .
C33 C 0.17880(14) 0.3391(4) -0.04269(11) 0.0326(9) Uani 1 1 d .
C31 C 0.17051(15) 0.4722(4) -0.04607(11) 0.0362(9) Uani 1 1 d .
H31 H 0.1711 0.5156 -0.0728 0.043 Uiso 1 1 calc R
C32 C 0.17770(16) 0.2742(4) -0.00341(11) 0.0439(11) Uani 1 1 d .
H32 H 0.1838 0.1839 -0.0013 0.053 Uiso 1 1 calc R
C30 C 0.16137(15) 0.5414(4) -0.00975(11) 0.0372(10) Uani 1 1 d .
H30 H 0.1565 0.6322 -0.0116 0.045 Uiso 1 1 calc R
N3 N 0.11115(11) 0.1276(3) 0.77739(8) 0.0285(7) Uani 1 1 d .
C18 C 0.10290(15) 0.2544(4) 0.79004(11) 0.0400(10) Uani 1 1 d .
H18 H 0.1109 0.2855 0.8194 0.048 Uiso 1 1 calc R
C17 C 0.08160(16) 0.3272(4) 0.75411(11) 0.0428(11) Uani 1 1 d .
H17 H 0.0723 0.4156 0.7541 0.051 Uiso 1 1 calc R
C16 C 0.09453(13) 0.1271(3) 0.73334(10) 0.0295(9) Uani 1 1 d .
H16 H 0.0953 0.0535 0.7153 0.035 Uiso 1 1 calc R
N4 N 0.07636(11) 0.2464(3) 0.71783(8) 0.0307(7) Uani 1 1 d .
C15 C 0.05235(14) 0.2772(3) 0.67236(11) 0.0299(9) Uani 1 1 d .
C14 C 0.07468(14) 0.2385(3) 0.63800(11) 0.0333(9) Uani 1 1 d .
H14 H 0.1072 0.2000 0.6442 0.040 Uiso 1 1 calc R
C13 C 0.00538(15) 0.3400(4) 0.66344(11) 0.0368(10) Uani 1 1 d .
H13 H -0.0090 0.3691 0.6870 0.044 Uiso 1 1 calc R
Ni1 Ni 0.145477(17) 0.02821(4) 0.320645(13) 0.02428(13) Uani 1 1 d .
O1 O 0.18584(9) 0.1792(2) 0.35925(7) 0.0357(6) Uani 1 1 d .
O4 O 0.37003(10) 0.5570(2) 0.34417(8) 0.0405(7) Uani 1 1 d .
O6 O 0.20893(9) 0.0151(2) 0.28957(7) 0.0312(6) Uani 1 1 d .
H6B H 0.1986 -0.0079 0.2623 0.047 Uiso 1 1 d R
H6C H 0.2236 0.0899 0.2906 0.047 Uiso 1 1 d R
N1 N 0.08025(11) 0.0442(3) 0.34918(8) 0.0273(7) Uani 1 1 d .
C2 C 0.07862(13) 0.1099(3) 0.38573(10) 0.0283(8) Uani 1 1 d .
H2 H 0.1071 0.1496 0.4039 0.034 Uiso 1 1 calc R
C1 C 0.03071(14) 0.0021(3) 0.33292(11) 0.0322(9) Uani 1 1 d .
H1 H 0.0203 -0.0477 0.3070 0.039 Uiso 1 1 calc R
C3 C -0.00116(14) 0.0431(3) 0.35988(11) 0.0348(9) Uani 1 1 d .
H3 H -0.0363 0.0276 0.3562 0.042 Uiso 1 1 calc R
N2 N 0.03034(11) 0.1131(3) 0.39391(8) 0.0286(7) Uani 1 1 d .
O8 O -0.02749(10) 0.3356(3) 0.54243(7) 0.0488(8) Uani 1 1 d .
O5 O 0.34604(10) 0.4450(2) 0.49913(7) 0.0414(7) Uani 1 1 d .
H5A H 0.3320 0.4060 0.5182 0.062 Uiso 1 1 d R
C20 C 0.13779(14) 0.2291(3) 0.24283(10) 0.0314(9) Uani 1 1 d .
H20 H 0.1722 0.2157 0.2417 0.038 Uiso 1 1 calc R
N6 N 0.10584(11) 0.3085(3) 0.21465(8) 0.0279(7) Uani 1 1 d .
O2 O 0.19142(10) 0.1636(3) 0.43311(7) 0.0459(7) Uani 1 1 d .
C28 C 0.15942(14) 0.4758(4) 0.02937(11) 0.0327(9) Uani 1 1 d .
C41 C 0.31962(14) 0.4133(3) 0.45681(11) 0.0295(8) Uani 1 1 d .
O7 O 0.14912(11) 0.5531(2) 0.06385(7) 0.0423(7) Uani 1 1 d .
C38 C 0.25206(13) 0.2971(3) 0.40695(10) 0.0254(8) Uani 1 1 d .
C5 C 0.03977(14) 0.2830(4) 0.45039(11) 0.0362(9) Uani 1 1 d .
H5 H 0.0646 0.3235 0.4375 0.043 Uiso 1 1 calc R
C4 C 0.01595(13) 0.1708(3) 0.43228(10) 0.0282(8) Uani 1 1 d .
C42 C 0.33629(13) 0.4667(3) 0.42059(10) 0.0282(8) Uani 1 1 d .
H42 H 0.3646 0.5228 0.4253 0.034 Uiso 1 1 calc R
C22 C 0.11722(14) 0.3737(3) 0.17634(10) 0.0270(8) Uani 1 1 d .
C25 C 0.13872(15) 0.4887(3) 0.10159(11) 0.0330(9) Uani 1 1 d .
C9 C -0.01158(15) 0.2782(4) 0.50627(11) 0.0373(10) Uani 1 1 d .
C6 C 0.02639(15) 0.3357(4) 0.48827(12) 0.0426(10) Uani 1 1 d .
H6 H 0.0432 0.4105 0.5016 0.051 Uiso 1 1 calc R
C39 C 0.27768(13) 0.3294(3) 0.44991(10) 0.0283(8) Uani 1 1 d .
H39 H 0.2666 0.2942 0.4744 0.034 Uiso 1 1 calc R
C26 C 0.09191(16) 0.4293(4) 0.09905(11) 0.0404(10) Uani 1 1 d .
H26 H 0.0677 0.4286 0.0722 0.048 Uiso 1 1 calc R
C19 C 0.06546(15) 0.2192(4) 0.26234(12) 0.0400(10) Uani 1 1 d .
H19 H 0.0399 0.1975 0.2778 0.048 Uiso 1 1 calc R
C27 C 0.08104(15) 0.3703(4) 0.13704(11) 0.0390(10) Uani 1 1 d .
H27 H 0.0495 0.3289 0.1359 0.047 Uiso 1 1 calc R
N5 N 0.11495(11) 0.1724(3) 0.27220(8) 0.0258(7) Uani 1 1 d .
C37 C 0.20645(13) 0.2052(3) 0.39967(11) 0.0280(8) Uani 1 1 d .
C43 C 0.31073(13) 0.4364(3) 0.37713(10) 0.0250(8) Uani 1 1 d .
C12 C -0.02051(15) 0.3599(4) 0.61979(11) 0.0395(10) Uani 1 1 d .
H12 H -0.0522 0.4027 0.6137 0.047 Uiso 1 1 calc R
C11 C 0.04898(14) 0.2563(3) 0.59370(11) 0.0341(9) Uani 1 1 d .
H11 H 0.0639 0.2286 0.5702 0.041 Uiso 1 1 calc R
C40 C 0.26905(13) 0.3508(3) 0.37071(10) 0.0260(8) Uani 1 1 d .
H40 H 0.2522 0.3291 0.3417 0.031 Uiso 1 1 calc R
C29 C 0.16762(16) 0.3421(4) 0.03304(11) 0.0444(11) Uani 1 1 d .
H29 H 0.1664 0.2982 0.0596 0.053 Uiso 1 1 calc R
C10 C 0.00150(14) 0.3152(3) 0.58506(10) 0.0324(9) Uani 1 1 d .
C24 C 0.17452(15) 0.4939(4) 0.14035(12) 0.0405(10) Uani 1 1 d .
H24 H 0.2060 0.5354 0.1414 0.049 Uiso 1 1 calc R
C21 C 0.05918(15) 0.3015(4) 0.22689(12) 0.0399(10) Uani 1 1 d .
H21 H 0.0291 0.3449 0.2134 0.048 Uiso 1 1 calc R
C23 C 0.16329(15) 0.4356(4) 0.17864(11) 0.0431(11) Uani 1 1 d .
H23 H 0.1872 0.4389 0.2057 0.052 Uiso 1 1 calc R
O9 O 0.27052(12) 0.2189(3) 0.26803(9) 0.0707(10) Uani 1 1 d .
H9A H 0.2663 0.2179 0.2396 0.106 Uiso 1 1 d R
H9B H 0.2778 0.2967 0.2776 0.106 Uiso 1 1 d R
O10 O 0.1981(2) 0.5313(5) 0.28667(15) 0.158(2) Uani 1 1 d .
H10D H 0.1740 0.4747 0.2821 0.190 Uiso 1 1 d R
H10B H 0.2161 0.5219 0.3130 0.237 Uiso 1 1 d R
O11 O 0.12354(18) 0.4313(5) 0.33988(13) 0.1342(16) Uiso 1 1 d .
H11B H 0.1473 0.3786 0.3519 0.201 Uiso 1 1 d R
H11C H 0.1364 0.5066 0.3368 0.201 Uiso 1 1 d R
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
O4 C44 O3 124.8(3) . .
O4 C44 C43 119.3(3) . .
O3 C44 C43 115.9(3) . .
C9 C8 C7 120.1(4) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C7 C4 119.3(4) . .
C8 C7 H7 120.4 . .
C4 C7 H7 120.4 . .
C36 N8 C35 104.4(3) . .
C36 N8 Ni1 127.5(2) . 6
C35 N8 Ni1 126.8(2) . 6
N8 C36 N7 111.7(3) . .
N8 C36 H36 124.2 . .
N7 C36 H36 124.2 . .
C34 C35 N8 110.4(3) . .
C34 C35 H35 124.8 . .
N8 C35 H35 124.8 . .
C35 C34 N7 106.8(3) . .
C35 C34 H34 126.6 . .
N7 C34 H34 126.6 . .
C36 N7 C34 106.8(3) . .
C36 N7 C33 125.8(3) . .
C34 N7 C33 127.4(3) . .
C31 C33 C32 120.5(3) . .
C31 C33 N7 119.6(3) . .
C32 C33 N7 119.9(3) . .
C33 C31 C30 119.7(3) . .
C33 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C33 C32 C29 120.4(4) . .
C33 C32 H32 119.8 . .
C29 C32 H32 119.8 . .
C31 C30 C28 119.8(3) . .
C31 C30 H30 120.1 . .
C28 C30 H30 120.1 . .
C16 N3 C18 104.5(3) . .
C16 N3 Ni1 129.2(2) . 6_556
C18 N3 Ni1 126.3(2) . 6_556
C17 C18 N3 110.5(3) . .
C17 C18 H18 124.7 . .
N3 C18 H18 124.7 . .
C18 C17 N4 106.6(3) . .
C18 C17 H17 126.7 . .
N4 C17 H17 126.7 . .
N3 C16 N4 111.8(3) . .
N3 C16 H16 124.1 . .
N4 C16 H16 124.1 . .
C16 N4 C17 106.7(3) . .
C16 N4 C15 126.0(3) . .
C17 N4 C15 127.1(3) . .
C14 C15 C13 120.1(3) . .
C14 C15 N4 120.2(3) . .
C13 C15 N4 119.6(3) . .
C15 C14 C11 120.3(3) . .
C15 C14 H14 119.9 . .
C11 C14 H14 119.9 . .
C15 C13 C12 120.5(3) . .
C15 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
N8 Ni1 O1 91.88(10) 6_556 .
N8 Ni1 N1 93.39(11) 6_556 .
O1 Ni1 N1 94.61(10) . .
N8 Ni1 O6 88.76(10) 6_556 .
O1 Ni1 O6 86.29(9) . .
N1 Ni1 O6 177.64(9) . .
N8 Ni1 N5 176.20(11) 6_556 .
O1 Ni1 N5 87.91(10) . .
N1 Ni1 N5 90.41(10) . .
O6 Ni1 N5 87.44(9) . .
N8 Ni1 N3 88.18(10) 6_556 6
O1 Ni1 N3 173.63(10) . 6
N1 Ni1 N3 91.75(10) . 6
O6 Ni1 N3 87.34(10) . 6
N5 Ni1 N3 91.62(10) . 6
C37 O1 Ni1 140.2(2) . .
Ni1 O6 H6B 109.5 . .
Ni1 O6 H6C 109.2 . .
H6B O6 H6C 109.4 . .
C2 N1 C1 105.5(3) . .
C2 N1 Ni1 124.7(2) . .
C1 N1 Ni1 129.5(2) . .
N1 C2 N2 111.7(3) . .
N1 C2 H2 124.2 . .
N2 C2 H2 124.2 . .
C3 C1 N1 110.8(3) . .
C3 C1 H1 124.6 . .
N1 C1 H1 124.6 . .
C1 C3 N2 104.8(3) . .
C1 C3 H3 127.6 . .
N2 C3 H3 127.6 . .
C2 N2 C3 107.2(3) . .
C2 N2 C4 125.7(3) . .
C3 N2 C4 126.9(3) . .
C10 O8 C9 118.8(3) . .
C41 O5 H5A 108.8 . .
N5 C20 N6 112.3(3) . .
N5 C20 H20 123.9 . .
N6 C20 H20 123.9 . .
C20 N6 C21 106.4(3) . .
C20 N6 C22 126.0(3) . .
C21 N6 C22 127.2(3) . .
C29 C28 C30 120.9(3) . .
C29 C28 O7 123.4(3) . .
C30 C28 O7 115.7(3) . .
O5 C41 C42 118.2(3) . .
O5 C41 C39 121.7(3) . .
C42 C41 C39 120.1(3) . .
C28 O7 C25 117.7(3) . .
C39 C38 C40 118.9(3) . .
C39 C38 C37 120.5(3) . .
C40 C38 C37 120.6(3) . .
C4 C5 C6 118.9(4) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
C5 C4 C7 120.9(3) . .
C5 C4 N2 119.6(3) . .
C7 C4 N2 119.5(3) . .
C41 C42 C43 120.0(3) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C23 C22 C27 120.9(3) . .
C23 C22 N6 120.8(3) . .
C27 C22 N6 118.3(3) . .
C24 C25 C26 122.0(3) . .
C24 C25 O7 118.5(3) . .
C26 C25 O7 119.4(3) . .
C8 C9 C6 120.4(3) . .
C8 C9 O8 118.9(4) . .
C6 C9 O8 120.6(4) . .
C9 C6 C5 120.4(4) . .
C9 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C41 C39 C38 120.8(3) . .
C41 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C25 C26 C27 119.2(3) . .
C25 C26 H26 120.4 . .
C27 C26 H26 120.4 . .
C21 C19 N5 110.1(3) . .
C21 C19 H19 125.0 . .
N5 C19 H19 125.0 . .
C22 C27 C26 119.3(4) . .
C22 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
C20 N5 C19 104.8(3) . .
C20 N5 Ni1 127.9(2) . .
C19 N5 Ni1 127.1(2) . .
O2 C37 O1 125.4(3) . .
O2 C37 C38 118.3(3) . .
O1 C37 C38 116.3(3) . .
C40 C43 C42 119.3(3) . .
C40 C43 C44 120.7(3) . .
C42 C43 C44 120.0(3) . .
C13 C12 C10 118.9(3) . .
C13 C12 H12 120.5 . .
C10 C12 H12 120.5 . .
C10 C11 C14 119.2(3) . .
C10 C11 H11 120.4 . .
C14 C11 H11 120.4 . .
C43 C40 C38 121.0(3) . .
C43 C40 H40 119.5 . .
C38 C40 H40 119.5 . .
C28 C29 C32 118.7(3) . .
C28 C29 H29 120.6 . .
C32 C29 H29 120.6 . .
C11 C10 O8 123.8(3) . .
C11 C10 C12 120.9(3) . .
O8 C10 C12 115.3(3) . .
C25 C24 C23 118.7(4) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C19 C21 N6 106.5(3) . .
C19 C21 H21 126.8 . .
N6 C21 H21 126.8 . .
C22 C23 C24 119.9(3) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
H9A O9 H9B 109.4 . .
H10D O10 H10B 109.5 . .
H11B O11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C44 1.277(4) .
C44 O4 1.235(4) .
C44 C43 1.514(4) .
C8 C9 1.356(5) .
C8 C7 1.380(5) .
C8 H8 0.9300 .
C7 C4 1.387(5) .
C7 H7 0.9300 .
N8 C36 1.325(4) .
N8 C35 1.370(4) .
N8 Ni1 2.082(3) 6
C36 N7 1.340(4) .
C36 H36 0.9300 .
C35 C34 1.336(5) .
C35 H35 0.9300 .
C34 N7 1.357(4) .
C34 H34 0.9300 .
N7 C33 1.444(4) .
C33 C31 1.368(5) .
C33 C32 1.373(5) .
C31 C30 1.375(5) .
C31 H31 0.9300 .
C32 C29 1.380(5) .
C32 H32 0.9300 .
C30 C28 1.376(5) .
C30 H30 0.9300 .
N3 C16 1.324(4) .
N3 C18 1.373(4) .
N3 Ni1 2.138(3) 6_556
C18 C17 1.345(5) .
C18 H18 0.9300 .
C17 N4 1.361(4) .
C17 H17 0.9300 .
C16 N4 1.351(4) .
C16 H16 0.9300 .
N4 C15 1.435(4) .
C15 C14 1.365(4) .
C15 C13 1.376(5) .
C14 C11 1.392(4) .
C14 H14 0.9300 .
C13 C12 1.380(4) .
C13 H13 0.9300 .
Ni1 N8 2.082(3) 6_556
Ni1 O1 2.087(2) .
Ni1 N1 2.100(3) .
Ni1 O6 2.102(2) .
Ni1 N5 2.116(3) .
Ni1 N3 2.138(3) 6
O1 C37 1.268(4) .
O6 H6B 0.8516 .
O6 H6C 0.8501 .
N1 C2 1.307(4) .
N1 C1 1.373(4) .
C2 N2 1.356(4) .
C2 H2 0.9300 .
C1 C3 1.362(5) .
C1 H1 0.9300 .
C3 N2 1.385(4) .
C3 H3 0.9300 .
N2 C4 1.430(4) .
O8 C10 1.382(4) .
O8 C9 1.388(4) .
O5 C41 1.373(4) .
O5 H5A 0.8501 .
C20 N5 1.314(4) .
C20 N6 1.343(4) .
C20 H20 0.9300 .
N6 C21 1.368(4) .
N6 C22 1.429(4) .
O2 C37 1.244(4) .
C28 C29 1.375(5) .
C28 O7 1.384(4) .
C41 C42 1.383(4) .
C41 C39 1.382(5) .
O7 C25 1.400(4) .
C38 C39 1.384(4) .
C38 C40 1.389(4) .
C38 C37 1.507(5) .
C5 C4 1.362(5) .
C5 C6 1.385(5) .
C5 H5 0.9300 .
C42 C43 1.391(4) .
C42 H42 0.9300 .
C22 C23 1.364(5) .
C22 C27 1.371(5) .
C25 C24 1.355(5) .
C25 C26 1.369(5) .
C9 C6 1.374(5) .
C6 H6 0.9300 .
C39 H39 0.9300 .
C26 C27 1.387(5) .
C26 H26 0.9300 .
C19 C21 1.348(5) .
C19 N5 1.370(4) .
C19 H19 0.9300 .
C27 H27 0.9300 .
C43 C40 1.388(4) .
C12 C10 1.388(4) .
C12 H12 0.9300 .
C11 C10 1.370(5) .
C11 H11 0.9300 .
C40 H40 0.9300 .
C29 H29 0.9300 .
C24 C23 1.395(5) .
C24 H24 0.9300 .
C21 H21 0.9300 .
C23 H23 0.9300 .
O9 H9A 0.8501 .
O9 H9B 0.8502 .
O10 H10D 0.8499 .
O10 H10B 0.8500 .
O11 H11B 0.8499 .
O11 H11C 0.8499 .
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
O5 H5A O2 0.85 1.86 2.707(3) 170.7 7_556
O6 H6B O3 0.85 1.88 2.697(3) 160.1 4_545
O6 H6C O9 0.85 2.02 2.798(4) 150.8 .
O9 H9A O10 0.85 2.33 2.770(6) 112.5 4_545
O9 H9B O3 0.85 1.91 2.759(4) 173.6 .
O10 H10D O11 0.85 2.46 2.987(7) 120.5 .
O11 H11B O1 0.85 2.26 3.036(5) 152.6 .
O11 H11C O10 0.85 2.48 2.987(7) 119.4 .
