#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/87/7208771.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_7208771
loop_
_publ_author_name
'Zhao, Fang-Hua'
'Che, Yun-Xia'
'Zheng, Ji-Min'
_publ_section_title
;
 A 2D→ 3D net with coexistence of polycatenation and
 polythreading constructed by long rigid and flexible ligands
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6397
_journal_paper_doi               10.1039/c2ce25911g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C34 H35.5 N6 Ni O6.25'
_chemical_formula_weight         686.89
_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                 118.944(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.956(11)
_cell_length_b                   13.755(4)
_cell_length_c                   16.234(6)
_cell_measurement_reflns_used    10905
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.4
_cell_volume                     6244(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31862
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.8761
_exptl_absorpt_correction_T_min  0.8761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0435
_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)+(0.0693P)²+0.6282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                6251
_reflns_number_total             7436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25911g.txt
_cod_data_source_block           shelx
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6245(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C34 H35.50 N6 Ni O6.25'
_cod_database_code               7208771
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 0.17404(7) 0.64873(14) 0.30129(14) 0.0197(4) Uani 1 1 d .
C2 C 0.13199(7) 0.58133(15) 0.27495(16) 0.0262(5) Uani 1 1 d .
H2A H 0.1332 0.5547 0.3327 0.031 Uiso 1 1 calc R
H2B H 0.1337 0.5263 0.2374 0.031 Uiso 1 1 calc R
C3 C 0.08502(8) 0.63682(16) 0.21774(18) 0.0312(5) Uani 1 1 d .
H3A H 0.0806 0.6826 0.2600 0.037 Uiso 1 1 calc R
H3B H 0.0874 0.6757 0.1689 0.037 Uiso 1 1 calc R
C4 C 0.04143(7) 0.57169(15) 0.17054(16) 0.0246(5) Uani 1 1 d .
H4A H 0.0396 0.5312 0.2191 0.030 Uiso 1 1 calc R
H4B H 0.0452 0.5275 0.1265 0.030 Uiso 1 1 calc R
C5 C -0.00506(7) 0.62782(16) 0.11682(16) 0.0267(5) Uani 1 1 d .
H5A H -0.0083 0.6735 0.1605 0.032 Uiso 1 1 calc R
H5B H -0.0035 0.6669 0.0671 0.032 Uiso 1 1 calc R
C6 C -0.04898(7) 0.56334(15) 0.07174(15) 0.0248(5) Uani 1 1 d .
H6A H -0.0495 0.5223 0.1213 0.030 Uiso 1 1 calc R
H6B H -0.0460 0.5194 0.0265 0.030 Uiso 1 1 calc R
C7 C -0.09642(7) 0.61695(15) 0.02044(14) 0.0219(4) Uani 1 1 d .
C8 C 0.27183(7) 0.53683(15) 0.41181(15) 0.0242(5) Uani 1 1 d .
H8 H 0.2449 0.5082 0.3600 0.029 Uiso 1 1 calc R
C9 C 0.30416(7) 0.48854(15) 0.49093(15) 0.0244(5) Uani 1 1 d .
H9 H 0.3036 0.4216 0.5048 0.029 Uiso 1 1 calc R
C10 C 0.32424(7) 0.64204(15) 0.49996(14) 0.0189(4) Uani 1 1 d .
H10 H 0.3416 0.7009 0.5233 0.023 Uiso 1 1 calc R
C11 C 0.37942(7) 0.53969(14) 0.63408(13) 0.0185(4) Uani 1 1 d .
C12 C 0.39995(7) 0.61712(15) 0.69567(14) 0.0212(4) Uani 1 1 d .
H12 H 0.3852 0.6793 0.6805 0.025 Uiso 1 1 calc R
C13 C 0.44198(7) 0.60358(15) 0.77914(14) 0.0210(4) Uani 1 1 d .
H13 H 0.4562 0.6574 0.8200 0.025 Uiso 1 1 calc R
C14 C 0.46405(7) 0.51207(14) 0.80489(14) 0.0177(4) Uani 1 1 d .
C15 C 0.44208(7) 0.43560(14) 0.74206(14) 0.0196(4) Uani 1 1 d .
H15 H 0.4561 0.3728 0.7578 0.023 Uiso 1 1 calc R
C16 C 0.40036(7) 0.44847(14) 0.65721(14) 0.0199(4) Uani 1 1 d .
H16 H 0.3863 0.3952 0.6154 0.024 Uiso 1 1 calc R
C17 C 0.50928(7) 0.49823(14) 0.89503(13) 0.0178(4) Uani 1 1 d .
C18 C 0.52160(7) 0.40530(15) 0.93554(14) 0.0203(4) Uani 1 1 d .
H18 H 0.5003 0.3526 0.9058 0.024 Uiso 1 1 calc R
C19 C 0.06392(7) 0.88841(14) 0.01759(14) 0.0201(4) Uani 1 1 d .
H19 H 0.0716 0.8247 0.0432 0.024 Uiso 1 1 calc R
C20 C 0.09519(7) 0.96508(14) 0.06243(13) 0.0179(4) Uani 1 1 d .
C21 C 0.08318(7) 1.05823(14) 0.02504(14) 0.0187(4) Uani 1 1 d .
H21 H 0.1039 1.1112 0.0564 0.022 Uiso 1 1 calc R
C22 C 0.54090(7) 0.57387(14) 0.94187(14) 0.0185(4) Uani 1 1 d .
H22 H 0.5334 0.6377 0.9164 0.022 Uiso 1 1 calc R
C23 C 0.16628(7) 1.01378(15) 0.21630(14) 0.0226(4) Uani 1 1 d .
H23 H 0.1601 1.0813 0.2164 0.027 Uiso 1 1 calc R
C24 C 0.20368(7) 0.96356(15) 0.28429(14) 0.0219(4) Uani 1 1 d .
H24 H 0.2284 0.9907 0.3407 0.026 Uiso 1 1 calc R
C25 C 0.16118(7) 0.85991(14) 0.17604(14) 0.0182(4) Uani 1 1 d .
H25 H 0.1500 0.8013 0.1412 0.022 Uiso 1 1 calc R
C26 C 0.26377(8) 0.74389(16) 0.16862(16) 0.0308(6) Uani 1 1 d .
H26 H 0.2319 0.7241 0.1273 0.037 Uiso 1 1 calc R
C27 C 0.29825(8) 0.75783(18) 0.14348(17) 0.0345(6) Uani 1 1 d .
H27 H 0.2951 0.7497 0.0826 0.041 Uiso 1 1 calc R
C28 C 0.32701(7) 0.78732(15) 0.29422(14) 0.0216(4) Uani 1 1 d .
H28 H 0.3486 0.8038 0.3578 0.026 Uiso 1 1 calc R
C29 C 0.38503(7) 0.80399(14) 0.23295(14) 0.0194(4) Uani 1 1 d .
C30 C 0.38928(7) 0.81419(14) 0.15244(14) 0.0215(4) Uani 1 1 d .
H30 H 0.3614 0.8150 0.0924 0.026 Uiso 1 1 calc R
C31 C 0.43411(7) 0.82332(15) 0.15923(14) 0.0214(4) Uani 1 1 d .
H31 H 0.4365 0.8284 0.1033 0.026 Uiso 1 1 calc R
C32 C 0.47580(7) 0.82517(13) 0.24652(14) 0.0184(4) Uani 1 1 d .
C33 C 0.47007(7) 0.82060(14) 0.32713(14) 0.0202(4) Uani 1 1 d .
H33 H 0.4975 0.8257 0.3875 0.024 Uiso 1 1 calc R
C34 C 0.42544(7) 0.80890(14) 0.32121(14) 0.0205(4) Uani 1 1 d .
H34 H 0.4226 0.8043 0.3767 0.025 Uiso 1 1 calc R
N1 N 0.28458(6) 0.63439(12) 0.41926(11) 0.0181(3) Uani 1 1 d .
N2 N 0.33741(6) 0.55563(12) 0.54587(12) 0.0188(4) Uani 1 1 d .
N3 N 0.13910(6) 0.94748(11) 0.14714(11) 0.0179(3) Uani 1 1 d .
N4 N 0.20012(6) 0.86679(12) 0.25861(11) 0.0183(3) Uani 1 1 d .
N5 N 0.28223(6) 0.76293(12) 0.26312(13) 0.0204(4) Uani 1 1 d .
N6 N 0.33865(6) 0.78608(13) 0.22422(12) 0.0210(4) Uani 1 1 d .
Ni1 Ni 0.244830(8) 0.752228(17) 0.336256(17) 0.01575(9) Uani 1 1 d .
O1 O 0.19293(5) 0.65281(10) 0.24797(9) 0.0193(3) Uani 1 1 d .
O2 O 0.18989(5) 0.70227(10) 0.37353(10) 0.0204(3) Uani 1 1 d .
O3 O -0.13396(5) 0.56353(10) -0.01544(11) 0.0286(4) Uani 1 1 d .
O4 O -0.09678(5) 0.70652(11) 0.01436(11) 0.0292(4) Uani 1 1 d .
O5 O 0.28457(5) 0.84915(10) 0.44247(9) 0.0203(3) Uani 1 1 d .
H5C H 0.2879 0.8346 0.4965 0.030 Uiso 1 1 d R
H5D H 0.3092 0.8791 0.4460 0.030 Uiso 1 1 d R
O6 O 0.14165(7) 0.63194(12) 0.05602(12) 0.0537(6) Uani 1 1 d .
H6C H 0.1593 0.6371 0.1157 0.081 Uiso 1 1 d R
H6D H 0.1356 0.5737 0.0351 0.081 Uiso 1 1 d R
O7 O 0.2909(4) 0.9220(8) -0.0008(8) 0.098(4) Uani 0.25 1 d P
H7A H 0.2804 0.8927 0.0309 0.147 Uiso 0.25 1 d PR
H7B H 0.3043 0.9733 0.0282 0.147 Uiso 0.25 1 d PR
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
O2 C1 O1 119.72(18) . .
O2 C1 C2 121.39(18) . .
O1 C1 C2 118.87(18) . .
C1 C2 C3 109.95(17) . .
C1 C2 H2A 109.7 . .
C3 C2 H2A 109.7 . .
C1 C2 H2B 109.7 . .
C3 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
C4 C3 C2 113.77(18) . .
C4 C3 H3A 108.8 . .
C2 C3 H3A 108.8 . .
C4 C3 H3B 108.8 . .
C2 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C3 C4 C5 113.20(18) . .
C3 C4 H4A 108.9 . .
C5 C4 H4A 108.9 . .
C3 C4 H4B 108.9 . .
C5 C4 H4B 108.9 . .
H4A C4 H4B 107.8 . .
C6 C5 C4 113.54(17) . .
C6 C5 H5A 108.9 . .
C4 C5 H5A 108.9 . .
C6 C5 H5B 108.9 . .
C4 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
C5 C6 C7 115.17(17) . .
C5 C6 H6A 108.5 . .
C7 C6 H6A 108.5 . .
C5 C6 H6B 108.5 . .
C7 C6 H6B 108.5 . .
H6A C6 H6B 107.5 . .
O4 C7 O3 124.40(19) . .
O4 C7 C6 119.70(18) . .
O3 C7 C6 115.89(18) . .
C9 C8 N1 109.29(18) . .
C9 C8 H8 125.4 . .
N1 C8 H8 125.4 . .
N2 C9 C8 106.30(17) . .
N2 C9 H9 126.8 . .
C8 C9 H9 126.8 . .
N1 C10 N2 111.76(18) . .
N1 C10 H10 124.1 . .
N2 C10 H10 124.1 . .
C16 C11 C12 120.09(18) . .
C16 C11 N2 120.47(18) . .
C12 C11 N2 119.42(17) . .
C13 C12 C11 119.89(18) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 121.48(19) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C15 C14 C13 117.11(18) . .
C15 C14 C17 121.83(17) . .
C13 C14 C17 121.05(18) . .
C16 C15 C14 122.07(18) . .
C16 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
C11 C16 C15 119.35(19) . .
C11 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C22 C17 C18 117.37(18) . .
C22 C17 C14 122.94(17) . .
C18 C17 C14 119.69(18) . .
C19 C18 C17 121.72(19) 3_546 .
C19 C18 H18 119.1 3_546 .
C17 C18 H18 119.1 . .
C18 C19 C20 119.76(18) 3_454 .
C18 C19 H19 120.1 3_454 .
C20 C19 H19 120.1 . .
C21 C20 C19 119.57(18) . .
C21 C20 N3 120.68(18) . .
C19 C20 N3 119.74(17) . .
C22 C21 C20 120.03(19) 3_454 .
C22 C21 H21 120.0 3_454 .
C20 C21 H21 120.0 . .
C21 C22 C17 121.51(18) 3_546 .
C21 C22 H22 119.2 3_546 .
C17 C22 H22 119.2 . .
C24 C23 N3 106.56(17) . .
C24 C23 H23 126.7 . .
N3 C23 H23 126.7 . .
C23 C24 N4 109.43(18) . .
C23 C24 H24 125.3 . .
N4 C24 H24 125.3 . .
N4 C25 N3 111.34(18) . .
N4 C25 H25 124.3 . .
N3 C25 H25 124.3 . .
C27 C26 N5 109.6(2) . .
C27 C26 H26 125.2 . .
N5 C26 H26 125.2 . .
C26 C27 N6 106.0(2) . .
C26 C27 H27 127.0 . .
N6 C27 H27 127.0 . .
N5 C28 N6 111.43(18) . .
N5 C28 H28 124.3 . .
N6 C28 H28 124.3 . .
C30 C29 C34 120.07(18) . .
C30 C29 N6 119.39(18) . .
C34 C29 N6 120.52(18) . .
C29 C30 C31 120.19(19) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C30 C31 C32 121.50(19) . .
C30 C31 H31 119.2 . .
C32 C31 H31 119.2 . .
C31 C32 C33 116.89(18) . .
C31 C32 C32 121.3(2) . 2_655
C33 C32 C32 121.7(2) . 2_655
C34 C33 C32 122.07(19) . .
C34 C33 H33 119.0 . .
C32 C33 H33 119.0 . .
C29 C34 C33 119.10(19) . .
C29 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C10 N1 C8 105.34(17) . .
C10 N1 Ni1 124.80(14) . .
C8 N1 Ni1 128.97(13) . .
C10 N2 C9 107.29(17) . .
C10 N2 C11 125.19(17) . .
C9 N2 C11 127.50(17) . .
C25 N3 C23 106.72(16) . .
C25 N3 C20 125.78(17) . .
C23 N3 C20 127.47(16) . .
C25 N4 C24 105.96(16) . .
C25 N4 Ni1 126.30(14) . .
C24 N4 Ni1 127.68(13) . .
C28 N5 C26 106.09(18) . .
C28 N5 Ni1 128.84(15) . .
C26 N5 Ni1 125.06(15) . .
C28 N6 C27 106.84(18) . .
C28 N6 C29 127.02(18) . .
C27 N6 C29 126.01(18) . .
N5 Ni1 O5 98.15(7) . .
N5 Ni1 N4 90.95(7) . .
O5 Ni1 N4 88.94(6) . .
N5 Ni1 O1 98.10(7) . .
O5 Ni1 O1 163.72(5) . .
N4 Ni1 O1 89.75(6) . .
N5 Ni1 N1 94.91(7) . .
O5 Ni1 N1 91.49(6) . .
N4 Ni1 N1 174.00(6) . .
O1 Ni1 N1 88.16(6) . .
N5 Ni1 O2 159.13(6) . .
O5 Ni1 O2 102.72(6) . .
N4 Ni1 O2 89.87(6) . .
O1 Ni1 O2 61.05(6) . .
N1 Ni1 O2 84.20(6) . .
C1 O1 Ni1 92.44(12) . .
C1 O2 Ni1 86.69(12) . .
Ni1 O5 H5C 115.3 . .
Ni1 O5 H5D 122.4 . .
H5C O5 H5D 112.7 . .
H6C O6 H6D 115.1 . .
H7A O7 H7B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.265(2) .
C1 O1 1.274(2) .
C1 C2 1.514(3) .
C2 C3 1.533(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.516(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.520(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.516(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.521(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 O4 1.235(2) .
C7 O3 1.282(2) .
C8 C9 1.369(3) .
C8 N1 1.391(3) .
C8 H8 0.9500 .
C9 N2 1.363(3) .
C9 H9 0.9500 .
C10 N1 1.314(2) .
C10 N2 1.357(2) .
C10 H10 0.9500 .
C11 C16 1.386(3) .
C11 C12 1.389(3) .
C11 N2 1.428(2) .
C12 C13 1.383(3) .
C12 H12 0.9500 .
C13 C14 1.404(3) .
C13 H13 0.9500 .
C14 C15 1.395(3) .
C14 C17 1.490(3) .
C15 C16 1.389(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C22 1.392(3) .
C17 C18 1.404(3) .
C18 C19 1.383(3) 3_546
C18 H18 0.9500 .
C19 C18 1.383(3) 3_454
C19 C20 1.392(3) .
C19 H19 0.9500 .
C20 C21 1.390(3) .
C20 N3 1.432(2) .
C21 C22 1.389(3) 3_454
C21 H21 0.9500 .
C22 C21 1.389(3) 3_546
C22 H22 0.9500 .
C23 C24 1.359(3) .
C23 N3 1.379(3) .
C23 H23 0.9500 .
C24 N4 1.383(3) .
C24 H24 0.9500 .
C25 N4 1.319(2) .
C25 N3 1.360(2) .
C25 H25 0.9500 .
C26 C27 1.361(3) .
C26 N5 1.376(3) .
C26 H26 0.9500 .
C27 N6 1.378(3) .
C27 H27 0.9500 .
C28 N5 1.310(3) .
C28 N6 1.356(2) .
C28 H28 0.9500 .
C29 C30 1.385(3) .
C29 C34 1.391(3) .
C29 N6 1.440(2) .
C30 C31 1.388(3) .
C30 H30 0.9500 .
C31 C32 1.399(3) .
C31 H31 0.9500 .
C32 C33 1.408(3) .
C32 C32 1.495(4) 2_655
C33 C34 1.391(3) .
C33 H33 0.9500 .
C34 H34 0.9500 .
N1 Ni1 2.0976(17) .
N4 Ni1 2.0905(17) .
N5 Ni1 2.0575(18) .
Ni1 O5 2.0600(14) .
Ni1 O1 2.0915(14) .
Ni1 O2 2.2247(15) .
O5 H5C 0.8540 .
O5 H5D 0.8650 .
O6 H6C 0.8562 .
O6 H6D 0.8546 .
O7 H7A 0.8400 .
O7 H7B 0.8400 .
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
O7 H7B O3 0.84 2.70 3.187(10) 118.4 3
O6 H6D O3 0.85 1.91 2.751(2) 167.1 5_565
O6 H6C O1 0.86 1.89 2.745(2) 174.3 .
O5 H5D O3 0.87 1.79 2.639(2) 165.5 8_566
O5 H5C O2 0.85 1.94 2.780(2) 167.4 7_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
O2 C1 C2 C3 85.0(2) . .
O1 C1 C2 C3 -93.4(2) . .
C1 C2 C3 C4 167.62(19) . .
C2 C3 C4 C5 178.04(19) . .
C3 C4 C5 C6 -178.3(2) . .
C4 C5 C6 C7 177.75(18) . .
C5 C6 C7 O4 3.3(3) . .
C5 C6 C7 O3 -177.84(18) . .
N1 C8 C9 N2 -1.5(2) . .
C16 C11 C12 C13 1.6(3) . .
N2 C11 C12 C13 -176.73(18) . .
C11 C12 C13 C14 -1.8(3) . .
C12 C13 C14 C15 0.8(3) . .
C12 C13 C14 C17 -179.92(18) . .
C13 C14 C15 C16 0.4(3) . .
C17 C14 C15 C16 -178.87(18) . .
C12 C11 C16 C15 -0.4(3) . .
N2 C11 C16 C15 177.88(17) . .
C14 C15 C16 C11 -0.6(3) . .
C15 C14 C17 C22 156.00(19) . .
C13 C14 C17 C22 -23.2(3) . .
C15 C14 C17 C18 -23.4(3) . .
C13 C14 C17 C18 157.37(19) . .
C22 C17 C18 C19 -1.4(3) . 3_546
C14 C17 C18 C19 177.99(18) . 3_546
C18 C19 C20 C21 1.0(3) 3_454 .
C18 C19 C20 N3 -179.71(17) 3_454 .
C19 C20 C21 C22 -2.0(3) . 3_454
N3 C20 C21 C22 178.77(17) . 3_454
C18 C17 C22 C21 0.5(3) . 3_546
C14 C17 C22 C21 -178.94(17) . 3_546
N3 C23 C24 N4 -0.2(2) . .
N5 C26 C27 N6 -0.1(3) . .
C34 C29 C30 C31 4.0(3) . .
N6 C29 C30 C31 -174.58(18) . .
C29 C30 C31 C32 -1.8(3) . .
C30 C31 C32 C33 -2.0(3) . .
C30 C31 C32 C32 173.92(14) . 2_655
C31 C32 C33 C34 3.8(3) . .
C32 C32 C33 C34 -172.18(13) 2_655 .
C30 C29 C34 C33 -2.3(3) . .
N6 C29 C34 C33 176.26(17) . .
C32 C33 C34 C29 -1.7(3) . .
N2 C10 N1 C8 -1.1(2) . .
N2 C10 N1 Ni1 168.94(12) . .
C9 C8 N1 C10 1.6(2) . .
C9 C8 N1 Ni1 -167.85(14) . .
N1 C10 N2 C9 0.2(2) . .
N1 C10 N2 C11 178.40(17) . .
C8 C9 N2 C10 0.8(2) . .
C8 C9 N2 C11 -177.33(18) . .
C16 C11 N2 C10 -153.52(19) . .
C12 C11 N2 C10 24.8(3) . .
C16 C11 N2 C9 24.3(3) . .
C12 C11 N2 C9 -157.4(2) . .
N4 C25 N3 C23 0.3(2) . .
N4 C25 N3 C20 -177.74(17) . .
C24 C23 N3 C25 -0.1(2) . .
C24 C23 N3 C20 177.92(18) . .
C21 C20 N3 C25 -160.22(18) . .
C19 C20 N3 C25 20.5(3) . .
C21 C20 N3 C23 22.1(3) . .
C19 C20 N3 C23 -157.12(19) . .
N3 C25 N4 C24 -0.4(2) . .
N3 C25 N4 Ni1 176.91(12) . .
C23 C24 N4 C25 0.3(2) . .
C23 C24 N4 Ni1 -176.91(14) . .
N6 C28 N5 C26 0.6(2) . .
N6 C28 N5 Ni1 -179.98(13) . .
C27 C26 N5 C28 -0.3(3) . .
C27 C26 N5 Ni1 -179.77(15) . .
N5 C28 N6 C27 -0.6(2) . .
N5 C28 N6 C29 -176.67(18) . .
C26 C27 N6 C28 0.4(3) . .
C26 C27 N6 C29 176.48(19) . .
C30 C29 N6 C28 -170.4(2) . .
C34 C29 N6 C28 11.0(3) . .
C30 C29 N6 C27 14.3(3) . .
C34 C29 N6 C27 -164.3(2) . .
C28 N5 Ni1 O5 25.96(18) . .
C26 N5 Ni1 O5 -154.73(17) . .
C28 N5 Ni1 N4 115.03(18) . .
C26 N5 Ni1 N4 -65.66(17) . .
C28 N5 Ni1 O1 -155.09(18) . .
C26 N5 Ni1 O1 24.22(18) . .
C28 N5 Ni1 N1 -66.25(18) . .
C26 N5 Ni1 N1 113.06(17) . .
C28 N5 Ni1 O2 -152.85(17) . .
C26 N5 Ni1 O2 26.5(3) . .
C25 N4 Ni1 N5 85.35(17) . .
C24 N4 Ni1 N5 -97.92(17) . .
C25 N4 Ni1 O5 -176.52(16) . .
C24 N4 Ni1 O5 0.21(16) . .
C25 N4 Ni1 O1 -12.74(16) . .
C24 N4 Ni1 O1 163.99(16) . .
C25 N4 Ni1 O2 -73.79(16) . .
C24 N4 Ni1 O2 102.94(16) . .
C10 N1 Ni1 N5 88.01(16) . .
C8 N1 Ni1 N5 -104.40(18) . .
C10 N1 Ni1 O5 -10.30(16) . .
C8 N1 Ni1 O5 157.29(17) . .
C10 N1 Ni1 O1 -174.02(16) . .
C8 N1 Ni1 O1 -6.43(17) . .
C10 N1 Ni1 O2 -112.94(16) . .
C8 N1 Ni1 O2 54.65(17) . .
O2 C1 O1 Ni1 3.35(18) . .
C2 C1 O1 Ni1 -178.27(15) . .
N5 Ni1 O1 C1 177.20(11) . .
O5 Ni1 O1 C1 -6.5(2) . .
N4 Ni1 O1 C1 -91.88(11) . .
N1 Ni1 O1 C1 82.50(12) . .
O2 Ni1 O1 C1 -1.89(10) . .
O1 C1 O2 Ni1 -3.15(17) . .
C2 C1 O2 Ni1 178.52(17) . .
N5 Ni1 O2 C1 -0.6(2) . .
O5 Ni1 O2 C1 -179.42(11) . .
N4 Ni1 O2 C1 91.69(12) . .
O1 Ni1 O2 C1 1.90(10) . .
N1 Ni1 O2 C1 -89.21(12) . .
