#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500391.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_4500391
loop_
_publ_author_name
'Mu, Yajuan'
'Fu, Junhong'
'Song, Yajing'
'Li, Zhen'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Hydrothermal Syntheses of Metal--Organic Frameworks Constructed from
 Aromatic Polycarboxylate and
 4,4′-Bis(1,2,4-triazol-1-ylmethyl)biphenyl
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2183
_journal_paper_doi               10.1021/cg101494t
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C72 H66 N18 Ni3 O18'
_chemical_formula_weight         1647.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5275(19)
_cell_length_b                   14.861(3)
_cell_length_c                   25.048(5)
_cell_measurement_reflns_used    3021
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2812
_cell_measurement_theta_min      1.5983
_cell_volume                     3520.7(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0949
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34146
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.8434
_exptl_absorpt_correction_T_min  0.7904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0834
_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)+(0.0564P)²+2.7954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                5023
_reflns_number_total             6146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101494t_si_002.cif
_cod_data_source_block           complex_4
_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_cell_volume        3520.6(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4500391
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni1 Ni 0.99623(7) 0.32450(4) 0.17269(2) 0.0331(2) Uani 1 1 d D
Ni2 Ni 1.0000 1.0000 0.0000 0.0324(3) Uani 1 2 d SD
N1 N 0.7975(5) 0.3772(3) 0.18230(17) 0.0429(12) Uani 1 1 d .
N2 N 0.6490(8) 0.4654(5) 0.2204(2) 0.102(3) Uani 1 1 d .
N3 N 0.6010(5) 0.4517(4) 0.1680(2) 0.0531(13) Uani 1 1 d .
N4 N 0.4094(6) 1.2238(3) 0.1727(2) 0.0522(13) Uani 1 1 d .
N5 N 0.3921(6) 1.2609(4) 0.1227(2) 0.0640(15) Uani 1 1 d .
N6 N 0.1959(5) 1.2767(3) 0.16290(17) 0.0392(11) Uani 1 1 d .
N7 N 0.5992(5) 1.1103(3) 0.01039(18) 0.0449(12) Uani 1 1 d .
N8 N 0.6303(7) 1.0942(5) 0.0630(2) 0.091(2) Uani 1 1 d .
N9 N 0.8053(5) 1.0453(3) 0.02013(17) 0.0390(11) Uani 1 1 d .
C1 C 0.6907(6) 0.4004(4) 0.1465(2) 0.0468(15) Uani 1 1 d .
H1 H 0.6805 0.3826 0.1107 0.056 Uiso 1 1 calc R
C2 C 0.7642(8) 0.4182(6) 0.2274(2) 0.085(3) Uani 1 1 d .
H2 H 0.8192 0.4130 0.2606 0.102 Uiso 1 1 calc R
C3 C 0.4728(6) 0.4975(5) 0.1437(3) 0.0589(18) Uani 1 1 d .
H3B H 0.3924 0.4763 0.1606 0.071 Uiso 1 1 calc R
H3A H 0.4562 0.4827 0.1058 0.071 Uiso 1 1 calc R
C4 C 0.4852(6) 0.5982(4) 0.1501(2) 0.0485(15) Uani 1 1 d .
C5 C 0.6096(7) 0.6455(5) 0.1464(2) 0.0590(18) Uani 1 1 d .
H5 H 0.6896 0.6140 0.1392 0.071 Uiso 1 1 calc R
C6 C 0.6181(7) 0.7366(5) 0.1530(3) 0.0588(17) Uani 1 1 d .
H6 H 0.7038 0.7653 0.1505 0.071 Uiso 1 1 calc R
C7 C 0.5007(6) 0.7877(5) 0.1632(2) 0.0497(16) Uani 1 1 d .
C8 C 0.3759(6) 0.7409(5) 0.1663(3) 0.0624(19) Uani 1 1 d .
H8 H 0.2952 0.7724 0.1726 0.075 Uiso 1 1 calc R
C9 C 0.3689(6) 0.6480(5) 0.1602(3) 0.0622(19) Uani 1 1 d .
H9 H 0.2838 0.6187 0.1629 0.075 Uiso 1 1 calc R
C10 C 0.5097(6) 0.8863(4) 0.1701(2) 0.0485(16) Uani 1 1 d .
C11 C 0.6317(6) 0.9278(5) 0.1943(2) 0.0580(18) Uani 1 1 d .
H11 H 0.7103 0.8927 0.2059 0.070 Uiso 1 1 calc R
C12 C 0.6393(6) 1.0201(5) 0.2015(2) 0.0573(18) Uani 1 1 d .
H12 H 0.7223 1.0456 0.2182 0.069 Uiso 1 1 calc R
C13 C 0.5243(6) 1.0757(5) 0.1842(2) 0.0494(16) Uani 1 1 d .
C14 C 0.4027(7) 1.0336(5) 0.1599(2) 0.0543(17) Uani 1 1 d .
H14 H 0.3250 1.0686 0.1471 0.065 Uiso 1 1 calc R
C15 C 0.3942(6) 0.9413(5) 0.1542(2) 0.0512(16) Uani 1 1 d .
H15 H 0.3096 0.9155 0.1393 0.061 Uiso 1 1 calc R
C16 C 0.5393(7) 1.1745(5) 0.1918(3) 0.070(2) Uani 1 1 d .
H16B H 0.5651 1.1872 0.2297 0.084 Uiso 1 1 calc R
H16A H 0.6154 1.1959 0.1726 0.084 Uiso 1 1 calc R
C17 C 0.2917(7) 1.2344(4) 0.1951(2) 0.0512(16) Uani 1 1 d .
H17 H 0.2790 1.2144 0.2294 0.061 Uiso 1 1 calc R
C18 C 0.2626(7) 1.2920(4) 0.1192(2) 0.0518(16) Uani 1 1 d .
H18 H 0.2201 1.3223 0.0890 0.062 Uiso 1 1 calc R
C19 C 0.7545(8) 1.0539(5) 0.0671(2) 0.071(2) Uani 1 1 d .
H19 H 0.8018 1.0336 0.0995 0.086 Uiso 1 1 calc R
C20 C 0.7053(7) 1.0803(4) -0.0135(2) 0.0535(16) Uani 1 1 d .
H20 H 0.7086 1.0836 -0.0504 0.064 Uiso 1 1 calc R
C21 C 0.4713(6) 1.1588(4) -0.0115(3) 0.0569(17) Uani 1 1 d .
H21A H 0.3936 1.1400 0.0077 0.068 Uiso 1 1 calc R
H21B H 0.4476 1.1421 -0.0490 0.068 Uiso 1 1 calc R
C22 C 0.4856(6) 1.2597(4) -0.0077(2) 0.0429(14) Uani 1 1 d .
C23 C 0.6130(7) 1.3050(4) -0.0052(3) 0.0608(18) Uani 1 1 d .
H23 H 0.6964 1.2726 -0.0056 0.073 Uiso 1 1 calc R
C24 C 0.6178(7) 1.3979(4) -0.0021(3) 0.0621(18) Uani 1 1 d .
H24 H 0.7053 1.4264 0.0002 0.075 Uiso 1 1 calc R
C25 C 0.4969(6) 1.4506(4) -0.0022(2) 0.0390(13) Uani 1 1 d .
C26 C 0.3697(6) 1.4041(4) -0.0056(2) 0.0464(15) Uani 1 1 d .
H26 H 0.2858 1.4361 -0.0060 0.056 Uiso 1 1 calc R
C27 C 0.3652(7) 1.3106(4) -0.0084(2) 0.0522(16) Uani 1 1 d .
H27 H 0.2780 1.2818 -0.0107 0.063 Uiso 1 1 calc R
C28 C 0.9825(5) 0.8121(3) 0.0385(2) 0.0307(12) Uani 1 1 d .
C29 C 0.9896(5) 0.7477(3) 0.08551(18) 0.0279(11) Uani 1 1 d .
C30 C 0.9902(5) 0.7795(3) 0.1374(2) 0.0318(12) Uani 1 1 d .
H30 H 0.9855 0.8412 0.1433 0.038 Uiso 1 1 calc R
C31 C 0.9977(5) 0.7203(3) 0.18100(18) 0.0272(11) Uani 1 1 d .
C32 C 0.9964(5) 0.7570(3) 0.23632(19) 0.0314(12) Uani 1 1 d .
C33 C 1.0056(5) 0.6290(3) 0.17198(18) 0.0278(11) Uani 1 1 d .
H33 H 1.0139 0.5896 0.2011 0.033 Uiso 1 1 calc R
C34 C 1.0011(5) 0.5947(3) 0.12006(19) 0.0293(11) Uani 1 1 d .
C35 C 1.0011(6) 0.4945(3) 0.1120(2) 0.0369(13) Uani 1 1 d .
C36 C 0.9919(5) 0.6543(3) 0.07680(19) 0.0303(11) Uani 1 1 d .
H36 H 0.9871 0.6320 0.0419 0.036 Uiso 1 1 calc R
O1 O 0.9917(4) 0.8943(2) 0.05090(13) 0.0406(9) Uani 1 1 d .
O2 O 0.9626(4) 0.7815(2) -0.00828(13) 0.0432(10) Uani 1 1 d .
O3 O 0.9532(4) 0.8357(2) 0.24334(13) 0.0370(9) Uani 1 1 d .
O4 O 1.0387(4) 0.7084(2) 0.27719(13) 0.0401(9) Uani 1 1 d .
O5 O 1.0537(4) 0.4495(2) 0.15228(13) 0.0407(9) Uani 1 1 d .
O6 O 0.9448(5) 0.4633(2) 0.06829(14) 0.0575(12) Uani 1 1 d .
O7 O 0.9153(4) 0.2952(2) 0.09408(14) 0.0417(9) Uani 1 1 d D
O8 O 1.1071(4) 1.0686(2) 0.06674(15) 0.0426(9) Uani 1 1 d D
O9 O 0.9885(7) 0.5413(4) 0.3284(2) 0.0840(16) Uani 1 1 d D
H9B H 1.015(9) 0.588(3) 0.313(3) 0.126 Uiso 1 1 d D
H9A H 0.950(9) 0.555(5) 0.356(2) 0.126 Uiso 1 1 d D
H8A H 1.186(3) 1.048(4) 0.061(2) 0.126 Uiso 1 1 d D
H8B H 1.091(7) 1.1193(18) 0.052(2) 0.126 Uiso 1 1 d D
H7B H 0.959(7) 0.254(3) 0.0796(16) 0.126 Uiso 1 1 d D
H7A H 0.911(8) 0.3418(18) 0.0740(14) 0.126 Uiso 1 1 d D
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
O5 Ni1 N6 90.25(16) . 1_645
O5 Ni1 O7 91.96(14) . .
N6 Ni1 O7 93.30(16) 1_645 .
O5 Ni1 N1 87.80(17) . .
N6 Ni1 N1 178.02(18) 1_645 .
O7 Ni1 N1 87.11(16) . .
O5 Ni1 O3 98.27(13) . 2_745
N6 Ni1 O3 92.43(15) 1_645 2_745
O7 Ni1 O3 168.25(14) . 2_745
N1 Ni1 O3 87.52(16) . 2_745
O5 Ni1 O4 159.61(13) . 2_745
N6 Ni1 O4 90.16(16) 1_645 2_745
O7 Ni1 O4 108.37(14) . 2_745
N1 Ni1 O4 91.55(16) . 2_745
O3 Ni1 O4 61.34(12) 2_745 2_745
O5 Ni1 C32 128.70(16) . 2_745
N6 Ni1 C32 92.58(16) 1_645 2_745
O7 Ni1 C32 138.86(16) . 2_745
N1 Ni1 C32 88.38(16) . 2_745
O3 Ni1 C32 30.44(14) 2_745 2_745
O4 Ni1 C32 30.93(14) 2_745 2_745
O1 Ni2 O1 180.00(14) 3_775 .
O1 Ni2 N9 89.73(16) 3_775 3_775
O1 Ni2 N9 90.27(16) . 3_775
O1 Ni2 N9 90.27(16) 3_775 .
O1 Ni2 N9 89.73(16) . .
N9 Ni2 N9 180.0 3_775 .
O1 Ni2 O8 94.13(14) 3_775 .
O1 Ni2 O8 85.87(14) . .
N9 Ni2 O8 89.32(16) 3_775 .
N9 Ni2 O8 90.68(16) . .
O1 Ni2 O8 85.87(14) 3_775 3_775
O1 Ni2 O8 94.13(14) . 3_775
N9 Ni2 O8 90.68(16) 3_775 3_775
N9 Ni2 O8 89.32(16) . 3_775
O8 Ni2 O8 180.000(1) . 3_775
C1 N1 C2 102.2(5) . .
C1 N1 Ni1 131.0(4) . .
C2 N1 Ni1 124.8(4) . .
C2 N2 N3 103.5(5) . .
C1 N3 N2 109.0(5) . .
C1 N3 C3 130.8(5) . .
N2 N3 C3 120.1(5) . .
C17 N4 N5 109.1(5) . .
C17 N4 C16 130.2(6) . .
N5 N4 C16 120.4(5) . .
C18 N5 N4 102.4(5) . .
C17 N6 C18 102.8(5) . .
C17 N6 Ni1 132.5(4) . 1_465
C18 N6 Ni1 124.5(4) . 1_465
C20 N7 N8 107.3(5) . .
C20 N7 C21 130.4(5) . .
N8 N7 C21 122.2(5) . .
C19 N8 N7 104.3(5) . .
C20 N9 C19 102.6(5) . .
C20 N9 Ni2 125.0(4) . .
C19 N9 Ni2 132.2(4) . .
N3 C1 N1 111.2(5) . .
N3 C1 H1 124.4 . .
N1 C1 H1 124.4 . .
N2 C2 N1 114.1(6) . .
N2 C2 H2 122.9 . .
N1 C2 H2 122.9 . .
N3 C3 C4 111.5(5) . .
N3 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
N3 C3 H3A 109.3 . .
C4 C3 H3A 109.3 . .
H3B C3 H3A 108.0 . .
C9 C4 C5 116.8(6) . .
C9 C4 C3 119.8(6) . .
C5 C4 C3 123.4(6) . .
C6 C5 C4 122.1(6) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C5 C6 C7 121.5(6) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C8 C7 C6 116.5(6) . .
C8 C7 C10 121.9(5) . .
C6 C7 C10 121.5(6) . .
C7 C8 C9 121.5(6) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C4 C9 C8 121.6(6) . .
C4 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C15 C10 C11 117.1(6) . .
C15 C10 C7 121.2(6) . .
C11 C10 C7 121.7(5) . .
C12 C11 C10 121.6(6) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C13 121.2(6) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C14 C13 C12 116.8(6) . .
C14 C13 C16 124.3(5) . .
C12 C13 C16 118.9(6) . .
C15 C14 C13 121.8(6) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C14 C15 C10 121.4(6) . .
C14 C15 H15 119.3 . .
C10 C15 H15 119.3 . .
N4 C16 C13 112.7(6) . .
N4 C16 H16B 109.0 . .
C13 C16 H16B 109.0 . .
N4 C16 H16A 109.0 . .
C13 C16 H16A 109.0 . .
H16B C16 H16A 107.8 . .
N6 C17 N4 111.1(5) . .
N6 C17 H17 124.5 . .
N4 C17 H17 124.5 . .
N5 C18 N6 114.6(5) . .
N5 C18 H18 122.7 . .
N6 C18 H18 122.7 . .
N8 C19 N9 113.2(5) . .
N8 C19 H19 123.4 . .
N9 C19 H19 123.4 . .
N9 C20 N7 112.6(5) . .
N9 C20 H20 123.7 . .
N7 C20 H20 123.7 . .
N7 C21 C22 113.6(5) . .
N7 C21 H21A 108.8 . .
C22 C21 H21A 108.8 . .
N7 C21 H21B 108.8 . .
C22 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C27 C22 C23 117.4(6) . .
C27 C22 C21 118.6(6) . .
C23 C22 C21 124.0(5) . .
C22 C23 C24 120.8(6) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C23 C24 C25 122.6(6) . .
C23 C24 H24 118.7 . .
C25 C24 H24 118.7 . .
C26 C25 C24 115.9(5) . .
C26 C25 C25 121.9(6) . 3_685
C24 C25 C25 122.3(7) . 3_685
C25 C26 C27 121.5(5) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C22 C27 C26 121.9(6) . .
C22 C27 H27 119.0 . .
C26 C27 H27 119.0 . .
O2 C28 O1 125.5(5) . .
O2 C28 C29 119.2(4) . .
O1 C28 C29 115.3(4) . .
C30 C29 C36 119.0(4) . .
C30 C29 C28 120.7(4) . .
C36 C29 C28 120.3(4) . .
C29 C30 C31 120.9(5) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
C33 C31 C30 119.3(4) . .
C33 C31 C32 121.2(4) . .
C30 C31 C32 119.4(4) . .
O3 C32 O4 119.3(4) . .
O3 C32 C31 120.6(4) . .
O4 C32 C31 120.1(4) . .
O3 C32 Ni1 58.0(2) . 2_755
O4 C32 Ni1 61.4(2) . 2_755
C31 C32 Ni1 176.8(4) . 2_755
C31 C33 C34 121.1(4) . .
C31 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C33 C34 C36 119.1(4) . .
C33 C34 C35 119.2(4) . .
C36 C34 C35 121.7(4) . .
O6 C35 O5 126.3(5) . .
O6 C35 C34 118.6(5) . .
O5 C35 C34 115.1(5) . .
C34 C36 C29 120.5(4) . .
C34 C36 H36 119.8 . .
C29 C36 H36 119.8 . .
C28 O1 Ni2 127.0(3) . .
C32 O3 Ni1 91.6(3) . 2_755
C32 O4 Ni1 87.6(3) . 2_755
C35 O5 Ni1 126.5(3) . .
Ni1 O7 H7B 114(3) . .
Ni1 O7 H7A 112(3) . .
H7B O7 H7A 109(3) . .
Ni2 O8 H8A 92(4) . .
Ni2 O8 H8B 92(4) . .
H8A O8 H8B 111(3) . .
H9B O9 H9A 111(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O5 2.019(3) .
Ni1 N6 2.073(5) 1_645
Ni1 O7 2.073(4) .
Ni1 N1 2.090(5) .
Ni1 O3 2.107(3) 2_745
Ni1 O4 2.183(3) 2_745
Ni1 C32 2.484(5) 2_745
Ni2 O1 2.031(3) 3_775
Ni2 O1 2.031(3) .
Ni2 N9 2.092(5) 3_775
Ni2 N9 2.092(5) .
Ni2 O8 2.113(4) .
Ni2 O8 2.113(4) 3_775
N1 C1 1.318(7) .
N1 C2 1.355(7) .
N2 C2 1.297(8) .
N2 N3 1.352(7) .
N3 C1 1.309(7) .
N3 C3 1.465(7) .
N4 C17 1.323(7) .
N4 N5 1.360(6) .
N4 C16 1.468(8) .
N5 C18 1.310(7) .
N6 C17 1.305(7) .
N6 C18 1.350(7) .
N6 Ni1 2.073(5) 1_465
N7 C20 1.313(7) .
N7 N8 1.337(7) .
N7 C21 1.464(7) .
N8 C19 1.320(8) .
N9 C20 1.301(7) .
N9 C19 1.330(7) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.508(8) .
C3 H3B 0.9700 .
C3 H3A 0.9700 .
C4 C9 1.380(8) .
C4 C5 1.391(8) .
C5 C6 1.365(9) .
C5 H5 0.9300 .
C6 C7 1.401(8) .
C6 H6 0.9300 .
C7 C8 1.387(8) .
C7 C10 1.476(9) .
C8 C9 1.390(9) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C15 1.391(8) .
C10 C11 1.389(8) .
C11 C12 1.384(9) .
C11 H11 0.9300 .
C12 C13 1.399(8) .
C12 H12 0.9300 .
C13 C14 1.390(8) .
C13 C16 1.487(9) .
C14 C15 1.380(9) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16B 0.9700 .
C16 H16A 0.9700 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.508(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.373(8) .
C22 C23 1.383(8) .
C23 C24 1.384(8) .
C23 H23 0.9300 .
C24 C25 1.393(8) .
C24 H24 0.9300 .
C25 C26 1.388(8) .
C25 C25 1.473(11) 3_685
C26 C27 1.391(8) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O2 1.251(6) .
C28 O1 1.261(6) .
C28 C29 1.511(6) .
C29 C30 1.382(6) .
C29 C36 1.407(6) .
C30 C31 1.398(6) .
C30 H30 0.9300 .
C31 C33 1.380(7) .
C31 C32 1.490(6) .
C32 O3 1.259(6) .
C32 O4 1.278(6) .
C32 Ni1 2.484(5) 2_755
C33 C34 1.392(6) .
C33 H33 0.9300 .
C34 C36 1.393(6) .
C34 C35 1.504(7) .
C35 O6 1.248(6) .
C35 O5 1.263(6) .
C36 H36 0.9300 .
O3 Ni1 2.107(3) 2_755
O4 Ni1 2.183(3) 2_755
O7 H7B 0.847(10) .
O7 H7A 0.854(10) .
O8 H8A 0.843(10) .
O8 H8B 0.848(10) .
O9 H9B 0.849(10) .
O9 H9A 0.849(10) .
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
O5 Ni1 N1 C1 76.5(5) . .
N6 Ni1 N1 C1 86(5) 1_645 .
O7 Ni1 N1 C1 -15.6(5) . .
O3 Ni1 N1 C1 174.9(5) 2_745 .
O4 Ni1 N1 C1 -123.9(5) 2_745 .
C32 Ni1 N1 C1 -154.7(5) 2_745 .
O5 Ni1 N1 C2 -84.2(6) . .
N6 Ni1 N1 C2 -74(5) 1_645 .
O7 Ni1 N1 C2 -176.3(6) . .
O3 Ni1 N1 C2 14.1(6) 2_745 .
O4 Ni1 N1 C2 75.4(6) 2_745 .
C32 Ni1 N1 C2 44.6(6) 2_745 .
C2 N2 N3 C1 -2.0(9) . .
C2 N2 N3 C3 -177.7(7) . .
C17 N4 N5 C18 0.3(7) . .
C16 N4 N5 C18 175.5(6) . .
C20 N7 N8 C19 -0.8(8) . .
C21 N7 N8 C19 -177.0(6) . .
O1 Ni2 N9 C20 38.9(5) 3_775 .
O1 Ni2 N9 C20 -141.1(5) . .
N9 Ni2 N9 C20 -128(100) 3_775 .
O8 Ni2 N9 C20 133.1(5) . .
O8 Ni2 N9 C20 -46.9(5) 3_775 .
O1 Ni2 N9 C19 -134.9(6) 3_775 .
O1 Ni2 N9 C19 45.1(6) . .
N9 Ni2 N9 C19 59(100) 3_775 .
O8 Ni2 N9 C19 -40.8(6) . .
O8 Ni2 N9 C19 139.2(6) 3_775 .
N2 N3 C1 N1 0.9(8) . .
C3 N3 C1 N1 176.0(6) . .
C2 N1 C1 N3 0.5(7) . .
Ni1 N1 C1 N3 -163.4(4) . .
N3 N2 C2 N1 2.4(10) . .
C1 N1 C2 N2 -1.9(10) . .
Ni1 N1 C2 N2 163.3(6) . .
C1 N3 C3 C4 -118.5(7) . .
N2 N3 C3 C4 56.1(8) . .
N3 C3 C4 C9 -142.3(6) . .
N3 C3 C4 C5 37.8(8) . .
C9 C4 C5 C6 0.8(9) . .
C3 C4 C5 C6 -179.3(6) . .
C4 C5 C6 C7 -0.8(10) . .
C5 C6 C7 C8 -0.1(9) . .
C5 C6 C7 C10 -179.8(6) . .
C6 C7 C8 C9 0.8(9) . .
C10 C7 C8 C9 -179.5(6) . .
C5 C4 C9 C8 0.0(10) . .
C3 C4 C9 C8 -179.9(6) . .
C7 C8 C9 C4 -0.8(10) . .
C8 C7 C10 C15 -31.9(9) . .
C6 C7 C10 C15 147.8(6) . .
C8 C7 C10 C11 145.9(6) . .
C6 C7 C10 C11 -34.4(9) . .
C15 C10 C11 C12 -1.0(9) . .
C7 C10 C11 C12 -179.0(6) . .
C10 C11 C12 C13 -0.6(10) . .
C11 C12 C13 C14 0.4(9) . .
C11 C12 C13 C16 -178.6(6) . .
C12 C13 C14 C15 1.4(9) . .
C16 C13 C14 C15 -179.6(6) . .
C13 C14 C15 C10 -3.2(9) . .
C11 C10 C15 C14 2.9(9) . .
C7 C10 C15 C14 -179.1(5) . .
C17 N4 C16 C13 77.7(9) . .
N5 N4 C16 C13 -96.4(7) . .
C14 C13 C16 N4 2.2(10) . .
C12 C13 C16 N4 -178.8(6) . .
C18 N6 C17 N4 -0.4(7) . .
Ni1 N6 C17 N4 -174.7(4) 1_465 .
N5 N4 C17 N6 0.1(7) . .
C16 N4 C17 N6 -174.5(6) . .
N4 N5 C18 N6 -0.6(7) . .
C17 N6 C18 N5 0.7(7) . .
Ni1 N6 C18 N5 175.5(4) 1_465 .
N7 N8 C19 N9 1.4(9) . .
C20 N9 C19 N8 -1.4(9) . .
Ni2 N9 C19 N8 173.4(5) . .
C19 N9 C20 N7 0.9(7) . .
Ni2 N9 C20 N7 -174.4(4) . .
N8 N7 C20 N9 -0.1(8) . .
C21 N7 C20 N9 175.7(5) . .
C20 N7 C21 C22 -93.1(8) . .
N8 N7 C21 C22 82.1(8) . .
N7 C21 C22 C27 -157.0(5) . .
N7 C21 C22 C23 25.0(9) . .
C27 C22 C23 C24 1.6(9) . .
C21 C22 C23 C24 179.6(6) . .
C22 C23 C24 C25 -1.1(11) . .
C23 C24 C25 C26 0.1(9) . .
C23 C24 C25 C25 178.8(7) . 3_685
C24 C25 C26 C27 0.4(8) . .
C25 C25 C26 C27 -178.4(6) 3_685 .
C23 C22 C27 C26 -1.2(9) . .
C21 C22 C27 C26 -179.3(5) . .
C25 C26 C27 C22 0.2(9) . .
O2 C28 C29 C30 -170.3(5) . .
O1 C28 C29 C30 6.8(7) . .
O2 C28 C29 C36 8.0(7) . .
O1 C28 C29 C36 -174.9(4) . .
C36 C29 C30 C31 2.2(7) . .
C28 C29 C30 C31 -179.6(4) . .
C29 C30 C31 C33 0.4(7) . .
C29 C30 C31 C32 -179.3(4) . .
C33 C31 C32 O3 -161.5(5) . .
C30 C31 C32 O3 18.2(7) . .
C33 C31 C32 O4 18.2(7) . .
C30 C31 C32 O4 -162.1(5) . .
C33 C31 C32 Ni1 136(7) . 2_755
C30 C31 C32 Ni1 -45(7) . 2_755
C30 C31 C33 C34 -2.3(7) . .
C32 C31 C33 C34 177.4(5) . .
C31 C33 C34 C36 1.5(7) . .
C31 C33 C34 C35 -176.3(5) . .
C33 C34 C35 O6 152.9(5) . .
C36 C34 C35 O6 -24.8(8) . .
C33 C34 C35 O5 -23.8(7) . .
C36 C34 C35 O5 158.5(5) . .
C33 C34 C36 C29 1.1(7) . .
C35 C34 C36 C29 178.9(5) . .
C30 C29 C36 C34 -2.9(7) . .
C28 C29 C36 C34 178.8(5) . .
O2 C28 O1 Ni2 -7.6(8) . .
C29 C28 O1 Ni2 175.5(3) . .
O1 Ni2 O1 C28 37(100) 3_775 .
N9 Ni2 O1 C28 -65.1(4) 3_775 .
N9 Ni2 O1 C28 114.9(4) . .
O8 Ni2 O1 C28 -154.4(4) . .
O8 Ni2 O1 C28 25.6(4) 3_775 .
O4 C32 O3 Ni1 3.6(5) . 2_755
C31 C32 O3 Ni1 -176.6(4) . 2_755
O3 C32 O4 Ni1 -3.5(5) . 2_755
C31 C32 O4 Ni1 176.8(4) . 2_755
O6 C35 O5 Ni1 -27.9(8) . .
C34 C35 O5 Ni1 148.5(4) . .
N6 Ni1 O5 C35 117.1(4) 1_645 .
O7 Ni1 O5 C35 23.8(4) . .
N1 Ni1 O5 C35 -63.2(4) . .
O3 Ni1 O5 C35 -150.4(4) 2_745 .
O4 Ni1 O5 C35 -151.8(4) 2_745 .
C32 Ni1 O5 C35 -149.4(4) 2_745 .
