#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:04:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180410 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/79/7207962.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_7207962
loop_
_publ_author_name
'Ke, Chun-Hung'
'Lee, Hon Man'
_publ_section_title
;
 Nickel coordination polymers with {48.62} and bnn topologies constructed
 from common square-pyramidal 5-connected nodes
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4157
_journal_paper_doi               10.1039/c2ce06634c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C44 H31 N6 Ni O6, O'
_chemical_formula_sum            'C44 H31 N6 Ni O7'
_chemical_formula_weight         814.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.8080(10)
_cell_angle_beta                 101.5050(10)
_cell_angle_gamma                100.2380(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1502(3)
_cell_length_b                   13.5449(2)
_cell_length_c                   14.6921(2)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.2
_cell_volume                     1904.99(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      151(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49085
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         1.59
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.8704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.483
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.076
_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     551
_refine_ls_number_reflns         9821
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0464
_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)+(0.0510P)²+3.5230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                8457
_reflns_number_total             9821
_reflns_threshold_expression     I>2σ
_cod_data_source_file            c2ce06634c.txt
_cod_data_source_block           chk075
_cod_original_cell_volume        1904.99(6)
_cod_database_code               7207962
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6711(4) 0.3796(3) -0.0783(3) 0.0592(11) Uani 1 1 d U . .
H1 H 0.7123 0.3971 -0.1228 0.071 Uiso 1 1 calc R A 1
C2 C 0.6956(8) 0.2997(6) -0.0546(6) 0.0395(15) Uani 0.50 1 d PU B 1
H2A H 0.7340 0.2473 -0.0944 0.047 Uiso 0.50 1 calc PR B 1
C3 C 0.6630(6) 0.2943(5) 0.0323(5) 0.0332(12) Uani 0.50 1 d PU B 1
H3A H 0.6941 0.2477 0.0594 0.040 Uiso 0.50 1 calc PR B 1
C4 C 0.5873(5) 0.3555(5) 0.0772(4) 0.0220(10) Uani 0.50 1 d PU B 1
H4A H 0.5570 0.3429 0.1287 0.026 Uiso 0.50 1 calc PR B 1
C2A C 0.6320(7) 0.4083(8) 0.1205(6) 0.0435(16) Uani 0.50 1 d PU B 2
H2AA H 0.6199 0.4220 0.1862 0.052 Uiso 0.50 1 calc PR B 2
C3A C 0.7222(7) 0.3604(8) 0.0900(7) 0.0537(18) Uani 0.50 1 d PU B 2
H3AA H 0.7681 0.3326 0.1314 0.064 Uiso 0.50 1 calc PR B 2
C4A C 0.7499(8) 0.3508(7) -0.0027(7) 0.0468(18) Uani 0.50 1 d PU B 2
H4AA H 0.8210 0.3252 -0.0174 0.056 Uiso 0.50 1 calc PR B 2
C5 C 0.5520(3) 0.4390(3) 0.0486(2) 0.0391(7) Uani 1 1 d . . .
C6 C 0.5854(3) 0.4410(2) -0.0400(2) 0.0321(5) Uani 1 1 d . . .
C7 C 0.4677(2) 0.4989(2) 0.08585(18) 0.0253(5) Uani 1 1 d . . .
C8 C 0.5114(2) 0.5652(3) 0.2775(2) 0.0417(7) Uani 1 1 d . B .
H8 H 0.5983 0.6082 0.3005 0.050 Uiso 1 1 calc R . .
C9 C 0.3198(2) 0.45321(19) 0.17917(17) 0.0209(4) Uani 1 1 d . B .
H9 H 0.2493 0.4036 0.1193 0.025 Uiso 1 1 calc R . .
C10 C 0.4377(2) 0.5559(3) 0.3381(2) 0.0345(6) Uani 1 1 d . . .
H10 H 0.4647 0.5925 0.4122 0.041 Uiso 1 1 calc R . .
C11 C 0.23359(19) 0.65487(16) 0.54669(16) 0.0161(4) Uani 1 1 d . . .
C12 C 0.34269(19) 0.71114(17) 0.64643(16) 0.0185(4) Uani 1 1 d . . .
C13 C 0.4545(2) 0.67854(18) 0.64942(18) 0.0220(4) Uani 1 1 d . . .
H13 H 0.4626 0.6229 0.5878 0.026 Uiso 1 1 calc R . .
C14 C 0.3326(2) 0.79463(19) 0.73686(17) 0.0254(4) Uani 1 1 d . . .
H14 H 0.2565 0.8171 0.7355 0.030 Uiso 1 1 calc R . .
C15 C 0.4332(3) 0.8450(2) 0.82884(19) 0.0325(5) Uani 1 1 d . . .
H15 H 0.4273 0.9032 0.8900 0.039 Uiso 1 1 calc R . .
C16 C 0.5419(2) 0.8095(2) 0.83035(19) 0.0298(5) Uani 1 1 d . . .
C17 C 0.5543(2) 0.7269(2) 0.74197(19) 0.0266(5) Uani 1 1 d . . .
H17 H 0.6299 0.7036 0.7444 0.032 Uiso 1 1 calc R . .
C18 C 0.2076(2) 0.38575(18) 0.49616(17) 0.0212(4) Uani 1 1 d . . .
H18 H 0.2300 0.4595 0.5522 0.025 Uiso 1 1 calc R . .
C19 C 0.1900(2) 0.28910(18) 0.50621(17) 0.0239(4) Uani 1 1 d . . .
H19 H 0.1969 0.2824 0.5688 0.029 Uiso 1 1 calc R . .
C20 C 0.1603(2) 0.25040(17) 0.34168(17) 0.0189(4) Uani 1 1 d . . .
H20 H 0.1427 0.2090 0.2683 0.023 Uiso 1 1 calc R . .
C21 C 0.1389(2) 0.08510(17) 0.37699(17) 0.0202(4) Uani 1 1 d . . .
C22 C 0.2443(2) 0.04254(18) 0.37417(17) 0.0209(4) Uani 1 1 d . . .
C23 C 0.3718(2) 0.1132(2) 0.4052(2) 0.0279(5) Uani 1 1 d . . .
H23 H 0.3870 0.1922 0.4297 0.033 Uiso 1 1 calc R . .
C24 C 0.4711(3) 0.0680(2) 0.3996(3) 0.0397(6) Uani 1 1 d . . .
H24 H 0.5554 0.1158 0.4212 0.048 Uiso 1 1 calc R . .
C25 C 0.4504(3) -0.0496(2) 0.3620(3) 0.0416(7) Uani 1 1 d . . .
H25 H 0.5209 -0.0799 0.3580 0.050 Uiso 1 1 calc R . .
C26 C 0.3306(2) -0.1200(2) 0.3314(2) 0.0320(5) Uani 1 1 d . . .
H26 H 0.3183 -0.1988 0.3057 0.038 Uiso 1 1 calc R . .
C27 C 0.2234(2) -0.07635(18) 0.33784(17) 0.0216(4) Uani 1 1 d . . .
C28 C 0.0986(2) -0.14466(17) 0.30805(17) 0.0204(4) Uani 1 1 d . . .
C29 C -0.0064(2) -0.10179(19) 0.31412(18) 0.0239(4) Uani 1 1 d . . .
C30 C -0.1332(2) -0.1717(2) 0.2851(2) 0.0344(6) Uani 1 1 d . . .
H30 H -0.1485 -0.2505 0.2613 0.041 Uiso 1 1 calc R . .
C31 C -0.2324(3) -0.1261(2) 0.2914(3) 0.0486(8) Uani 1 1 d . . .
H31 H -0.3166 -0.1736 0.2712 0.058 Uiso 1 1 calc R . .
C32 C -0.2111(3) -0.0082(2) 0.3279(3) 0.0445(7) Uani 1 1 d . . .
H32 H -0.2815 0.0222 0.3323 0.053 Uiso 1 1 calc R . .
C33 C -0.0922(2) 0.0618(2) 0.3566(2) 0.0317(5) Uani 1 1 d . . .
H33 H -0.0799 0.1405 0.3810 0.038 Uiso 1 1 calc R . .
C34 C 0.0145(2) 0.01729(18) 0.35020(18) 0.0229(4) Uani 1 1 d . . .
C35 C 0.1167(2) -0.31622(17) 0.32581(17) 0.0201(4) Uani 1 1 d . . .
H35 H 0.1503 -0.2803 0.3997 0.024 Uiso 1 1 calc R . .
C36 C 0.0501(2) -0.44085(18) 0.16449(17) 0.0215(4) Uani 1 1 d . . .
H36 H 0.0279 -0.5110 0.1039 0.026 Uiso 1 1 calc R . .
C37 C 0.0360(2) -0.34304(18) 0.16466(17) 0.0225(4) Uani 1 1 d . . .
H37 H 0.0038 -0.3316 0.1059 0.027 Uiso 1 1 calc R . .
C38 C 0.0148(2) 0.26773(17) 0.09254(16) 0.0202(4) Uani 1 1 d . . .
C39 C -0.0822(2) 0.15320(18) 0.04547(16) 0.0201(4) Uani 1 1 d . . .
C40 C -0.1168(2) 0.1064(2) 0.10863(17) 0.0258(5) Uani 1 1 d . . .
H40 H -0.0761 0.1455 0.1818 0.031 Uiso 1 1 calc R . .
C41 C -0.2093(2) 0.0043(2) 0.06664(19) 0.0295(5) Uani 1 1 d . . .
H41 H -0.2302 -0.0279 0.1102 0.035 Uiso 1 1 calc R . .
C42 C -0.2712(2) -0.05086(19) -0.03974(18) 0.0258(5) Uani 1 1 d . . .
C43 C -0.2383(2) -0.0073(2) -0.10490(18) 0.0292(5) Uani 1 1 d . . .
H43 H -0.2808 -0.0457 -0.1778 0.035 Uiso 1 1 calc R . .
C44 C -0.1419(2) 0.09382(19) -0.06172(17) 0.0253(4) Uani 1 1 d . . .
H44 H -0.1164 0.1228 -0.1061 0.030 Uiso 1 1 calc R . .
N1 N 0.10138(16) -0.42307(14) 0.26553(14) 0.0179(3) Uani 1 1 d . . .
N2 N 0.07828(18) -0.26391(15) 0.26840(14) 0.0201(4) Uani 1 1 d . . .
N3 N 0.16009(18) 0.20331(15) 0.40714(14) 0.0204(4) Uani 1 1 d . . .
N4 N 0.18818(16) 0.36097(14) 0.39254(14) 0.0178(3) Uani 1 1 d . . .
N5 N 0.31768(17) 0.48533(16) 0.27607(14) 0.0199(3) Uani 1 1 d . . .
N6 N 0.43557(18) 0.50015(19) 0.17614(16) 0.0274(4) Uani 1 1 d . . .
Ni1 Ni 0.15301(2) 0.46608(2) 0.320145(19) 0.01384(7) Uani 1 1 d . . .
O1 O 0.04869(16) 0.30266(13) 0.03264(12) 0.0262(3) Uani 1 1 d . . .
O2 O 0.05174(16) 0.31882(13) 0.19144(12) 0.0248(3) Uani 1 1 d . . .
O3 O -0.01501(14) 0.47202(13) 0.36873(12) 0.0198(3) Uani 1 1 d . . .
H3 H -0.0374 0.4170 0.3807 0.030 Uiso 1 1 calc R . .
O4 O 0.26078(14) 0.60094(12) 0.46484(11) 0.0188(3) Uani 1 1 d . . .
O5 O 0.12373(14) 0.66365(12) 0.55080(12) 0.0199(3) Uani 1 1 d . . .
O6 O 0.63563(18) 0.84899(16) 0.92528(14) 0.0390(5) Uani 1 1 d . . .
O7 O 0.8100(3) 0.5600(3) 0.2681(3) 0.0815(9) Uani 1 1 d . . .
H3B H 0.0114 0.5377 0.4222 0.050 Uiso 1 1 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
C2 C1 C6 122.9(3) . .
C6 C1 C4A 115.1(4) . .
C2 C1 H1 118.5 . .
C6 C1 H1 118.5 . .
C4A C1 H1 115.8 . .
C1 C2 C3 118.1(5) . .
C1 C2 H2A 120.9 . .
C3 C2 H2A 120.9 . .
C4 C3 C2 120.5(5) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C5 121.9(4) . .
C3 C4 H4A 119.1 . .
C5 C4 H4A 119.1 . .
C3A C2A C5 118.2(6) . .
C3A C2A H2AA 120.9 . .
C5 C2A H2AA 120.9 . .
C2A C3A C4A 121.1(6) . .
C2A C3A H3AA 119.5 . .
C4A C3A H3AA 119.5 . .
C3A C4A C1 122.4(5) . .
C3A C4A H4AA 118.8 . .
C1 C4A H4AA 118.8 . .
C7 C5 C6 118.5(2) . .
C7 C5 C4 124.8(3) . .
C6 C5 C4 115.3(3) . .
C7 C5 C2A 117.2(4) . .
C6 C5 C2A 121.5(3) . .
C7 C6 C1 122.7(2) 2_665 .
C7 C6 C5 118.9(2) 2_665 .
C1 C6 C5 118.5(2) . .
C6 C7 C5 122.7(2) 2_665 .
C6 C7 N6 118.1(2) 2_665 .
C5 C7 N6 119.2(2) . .
C10 C8 N6 106.3(2) . .
C10 C8 H8 126.8 . .
N6 C8 H8 126.8 . .
N5 C9 N6 111.0(2) . .
N5 C9 H9 124.5 . .
N6 C9 H9 124.5 . .
C8 C10 N5 109.6(2) . .
C8 C10 H10 125.2 . .
N5 C10 H10 125.2 . .
O4 C11 O5 125.27(19) . .
O4 C11 C12 115.90(17) . .
O5 C11 C12 118.83(18) . .
C13 C12 C14 119.4(2) . .
C13 C12 C11 119.85(19) . .
C14 C12 C11 120.79(19) . .
C17 C13 C12 120.5(2) . .
C17 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C12 120.3(2) . .
C15 C14 H14 119.8 . .
C12 C14 H14 119.8 . .
C16 C15 C14 119.2(2) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C15 C16 C17 121.6(2) . .
C15 C16 O6 119.2(2) . .
C17 C16 O6 118.8(2) . .
C16 C17 C13 118.9(2) . .
C16 C17 H17 120.5 . .
C13 C17 H17 120.5 . .
C19 C18 N4 110.01(19) . .
C19 C18 H18 125.0 . .
N4 C18 H18 125.0 . .
C18 C19 N3 105.74(19) . .
C18 C19 H19 127.1 . .
N3 C19 H19 127.1 . .
N4 C20 N3 111.38(19) . .
N4 C20 H20 124.3 . .
N3 C20 H20 124.3 . .
C22 C21 C34 122.81(19) . .
C22 C21 N3 118.08(19) . .
C34 C21 N3 119.11(19) . .
C21 C22 C23 122.4(2) . .
C21 C22 C27 118.7(2) . .
C23 C22 C27 119.0(2) . .
C24 C23 C22 120.4(2) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 120.7(2) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C26 C25 C24 120.8(2) . .
C26 C25 H25 119.6 . .
C24 C25 H25 119.6 . .
C25 C26 C27 120.6(2) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C28 C27 C26 123.0(2) . .
C28 C27 C22 118.54(19) . .
C26 C27 C22 118.5(2) . .
C29 C28 C27 122.89(19) . .
C29 C28 N2 119.08(19) . .
C27 C28 N2 118.02(19) . .
C28 C29 C30 122.6(2) . .
C28 C29 C34 118.6(2) . .
C30 C29 C34 118.8(2) . .
C31 C30 C29 120.4(2) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C30 C31 C32 120.5(3) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C33 C32 C31 121.2(2) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C32 C33 C34 120.0(2) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C21 C34 C33 122.6(2) . .
C21 C34 C29 118.5(2) . .
C33 C34 C29 119.0(2) . .
N1 C35 N2 110.96(19) . .
N1 C35 H35 124.5 . .
N2 C35 H35 124.5 . .
C37 C36 N1 109.98(19) . .
C37 C36 H36 125.0 . .
N1 C36 H36 125.0 . .
C36 C37 N2 105.42(18) . .
C36 C37 H37 127.3 . .
N2 C37 H37 127.3 . .
O1 C38 O2 126.9(2) . .
O1 C38 C39 118.40(19) . .
O2 C38 C39 114.74(19) . .
C44 C39 C40 118.4(2) . .
C44 C39 C38 120.7(2) . .
C40 C39 C38 120.83(19) . .
C41 C40 C39 121.1(2) . .
C41 C40 H40 119.4 . .
C39 C40 H40 119.4 . .
C40 C41 C42 119.3(2) . .
C40 C41 H41 120.3 . .
C42 C41 H41 120.3 . .
O6 C42 C43 123.5(2) 1_444 .
O6 C42 C41 115.5(2) 1_444 .
C43 C42 C41 121.0(2) . .
C42 C43 C44 118.8(2) . .
C42 C43 H43 120.6 . .
C44 C43 H43 120.6 . .
C43 C44 C39 121.1(2) . .
C43 C44 H44 119.4 . .
C39 C44 H44 119.4 . .
C35 N1 C36 106.03(17) . .
C35 N1 Ni1 124.00(14) . 1_545
C36 N1 Ni1 129.94(14) . 1_545
C35 N2 C37 107.61(17) . .
C35 N2 C28 125.18(18) . .
C37 N2 C28 126.46(18) . .
C20 N3 C19 107.46(17) . .
C20 N3 C21 125.22(18) . .
C19 N3 C21 127.24(18) . .
C20 N4 C18 105.40(17) . .
C20 N4 Ni1 124.11(14) . .
C18 N4 Ni1 128.16(14) . .
C9 N5 C10 105.93(19) . .
C9 N5 Ni1 124.68(15) . .
C10 N5 Ni1 127.50(16) . .
C9 N6 C8 107.10(19) . .
C9 N6 C7 126.7(2) . .
C8 N6 C7 125.4(2) . .
O2 Ni1 N5 96.01(7) . .
O2 Ni1 N1 98.54(7) . 1_565
N5 Ni1 N1 88.84(7) . 1_565
O2 Ni1 O4 170.57(6) . .
N5 Ni1 O4 86.23(7) . .
N1 Ni1 O4 90.65(6) 1_565 .
O2 Ni1 O3 89.37(6) . .
N5 Ni1 O3 171.16(6) . .
N1 Ni1 O3 83.41(6) 1_565 .
O4 Ni1 O3 89.59(6) . .
O2 Ni1 N4 84.77(7) . .
N5 Ni1 N4 99.30(7) . .
N1 Ni1 N4 170.88(7) 1_565 .
O4 Ni1 N4 85.83(6) . .
O3 Ni1 N4 88.15(6) . .
C38 O2 Ni1 145.62(15) . .
Ni1 O3 H3 109.5 . .
Ni1 O3 H3B 100.7 . .
H3 O3 H3B 116.0 . .
C11 O4 Ni1 133.02(13) . .
C42 O6 C16 118.13(19) 1_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.319(7) .
C1 C6 1.429(3) .
C1 C4A 1.496(8) .
C1 H1 0.9500 .
C2 C3 1.420(8) .
C2 H2A 0.9500 .
C3 C4 1.366(7) .
C3 H3A 0.9500 .
C4 C5 1.445(6) .
C4 H4A 0.9500 .
C2A C3A 1.345(9) .
C2A C5 1.482(7) .
C2A H2AA 0.9500 .
C3A C4A 1.417(10) .
C3A H3AA 0.9500 .
C4A H4AA 0.9500 .
C5 C7 1.399(3) .
C5 C6 1.432(3) .
C6 C7 1.386(3) 2_665
C7 C6 1.386(3) 2_665
C7 N6 1.436(3) .
C8 C10 1.353(3) .
C8 N6 1.371(3) .
C8 H8 0.9500 .
C9 N5 1.317(3) .
C9 N6 1.351(3) .
C9 H9 0.9500 .
C10 N5 1.375(3) .
C10 H10 0.9500 .
C11 O4 1.260(2) .
C11 O5 1.263(2) .
C11 C12 1.505(3) .
C12 C13 1.393(3) .
C12 C14 1.396(3) .
C13 C17 1.391(3) .
C13 H13 0.9500 .
C14 C15 1.389(3) .
C14 H14 0.9500 .
C15 C16 1.380(4) .
C15 H15 0.9500 .
C16 C17 1.382(4) .
C16 O6 1.393(3) .
C17 H17 0.9500 .
C18 C19 1.360(3) .
C18 N4 1.381(3) .
C18 H18 0.9500 .
C19 N3 1.372(3) .
C19 H19 0.9500 .
C20 N4 1.318(3) .
C20 N3 1.352(3) .
C20 H20 0.9500 .
C21 C22 1.399(3) .
C21 C34 1.401(3) .
C21 N3 1.438(3) .
C22 C23 1.432(3) .
C22 C27 1.434(3) .
C23 C24 1.358(4) .
C23 H23 0.9500 .
C24 C25 1.415(4) .
C24 H24 0.9500 .
C25 C26 1.363(4) .
C25 H25 0.9500 .
C26 C27 1.427(3) .
C26 H26 0.9500 .
C27 C28 1.399(3) .
C28 C29 1.398(3) .
C28 N2 1.434(3) .
C29 C30 1.427(3) .
C29 C34 1.437(3) .
C30 C31 1.360(4) .
C30 H30 0.9500 .
C31 C32 1.421(4) .
C31 H31 0.9500 .
C32 C33 1.358(4) .
C32 H32 0.9500 .
C33 C34 1.429(3) .
C33 H33 0.9500 .
C35 N1 1.313(3) .
C35 N2 1.358(3) .
C35 H35 0.9500 .
C36 C37 1.361(3) .
C36 N1 1.383(3) .
C36 H36 0.9500 .
C37 N2 1.382(3) .
C37 H37 0.9500 .
C38 O1 1.243(3) .
C38 O2 1.268(3) .
C38 C39 1.514(3) .
C39 C44 1.393(3) .
C39 C40 1.393(3) .
C40 C41 1.382(3) .
C40 H40 0.9500 .
C41 C42 1.386(3) .
C41 H41 0.9500 .
C42 O6 1.381(3) 1_444
C42 C43 1.385(3) .
C43 C44 1.391(3) .
C43 H43 0.9500 .
C44 H44 0.9500 .
N1 Ni1 2.0798(17) 1_545
N4 Ni1 2.1370(17) .
N5 Ni1 2.0735(17) .
Ni1 O2 2.0327(15) .
Ni1 N1 2.0798(17) 1_565
Ni1 O4 2.0894(14) .
Ni1 O3 2.1369(15) .
O3 H3 0.8400 .
O3 H3B 0.8635 .
O6 C42 1.381(3) 1_666
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
C6 C1 C2 C3 -16.8(10) . .
C4A C1 C2 C3 69.1(8) . .
C1 C2 C3 C4 12.2(11) . .
C2 C3 C4 C5 -8.6(10) . .
C5 C2A C3A C4A 6.8(13) . .
C2A C3A C4A C1 -7.7(14) . .
C2 C1 C4A C3A -98.8(11) . .
C6 C1 C4A C3A 13.7(10) . .
C3 C4 C5 C7 175.2(5) . .
C3 C4 C5 C6 9.0(7) . .
C3 C4 C5 C2A -100.7(10) . .
C3A C2A C5 C7 -173.7(7) . .
C3A C2A C5 C6 -13.2(10) . .
C3A C2A C5 C4 73.0(10) . .
C2 C1 C6 C7 -161.6(5) . 2_665
C4A C1 C6 C7 161.6(5) . 2_665
C2 C1 C6 C5 17.7(7) . .
C4A C1 C6 C5 -19.2(6) . .
C7 C5 C6 C7 -0.5(5) . 2_665
C4 C5 C6 C7 166.7(3) . 2_665
C2A C5 C6 C7 -160.8(5) . 2_665
C7 C5 C6 C1 -179.8(3) . .
C4 C5 C6 C1 -12.6(5) . .
C2A C5 C6 C1 19.9(6) . .
C6 C5 C7 C6 0.5(5) . 2_665
C4 C5 C7 C6 -165.3(4) . 2_665
C2A C5 C7 C6 161.7(4) . 2_665
C6 C5 C7 N6 -178.5(3) . .
C4 C5 C7 N6 15.7(5) . .
C2A C5 C7 N6 -17.3(5) . .
N6 C8 C10 N5 0.5(4) . .
O4 C11 C12 C13 -16.9(3) . .
O5 C11 C12 C13 162.30(19) . .
O4 C11 C12 C14 164.1(2) . .
O5 C11 C12 C14 -16.6(3) . .
C14 C12 C13 C17 1.3(3) . .
C11 C12 C13 C17 -177.68(19) . .
C13 C12 C14 C15 0.2(3) . .
C11 C12 C14 C15 179.2(2) . .
C12 C14 C15 C16 -1.6(4) . .
C14 C15 C16 C17 1.6(4) . .
C14 C15 C16 O6 -171.6(2) . .
C15 C16 C17 C13 -0.1(4) . .
O6 C16 C17 C13 173.1(2) . .
C12 C13 C17 C16 -1.3(3) . .
N4 C18 C19 N3 0.5(3) . .
C34 C21 C22 C23 -177.8(2) . .
N3 C21 C22 C23 3.3(3) . .
C34 C21 C22 C27 2.9(3) . .
N3 C21 C22 C27 -176.05(19) . .
C21 C22 C23 C24 -179.0(2) . .
C27 C22 C23 C24 0.3(4) . .
C22 C23 C24 C25 0.8(4) . .
C23 C24 C25 C26 -0.6(5) . .
C24 C25 C26 C27 -0.7(5) . .
C25 C26 C27 C28 -179.7(3) . .
C25 C26 C27 C22 1.8(4) . .
C21 C22 C27 C28 -0.9(3) . .
C23 C22 C27 C28 179.8(2) . .
C21 C22 C27 C26 177.7(2) . .
C23 C22 C27 C26 -1.6(3) . .
C26 C27 C28 C29 -179.8(2) . .
C22 C27 C28 C29 -1.3(3) . .
C26 C27 C28 N2 -0.7(3) . .
C22 C27 C28 N2 177.87(19) . .
C27 C28 C29 C30 -179.0(2) . .
N2 C28 C29 C30 1.8(3) . .
C27 C28 C29 C34 1.5(3) . .
N2 C28 C29 C34 -177.66(19) . .
C28 C29 C30 C31 -179.3(3) . .
C34 C29 C30 C31 0.2(4) . .
C29 C30 C31 C32 -0.7(5) . .
C30 C31 C32 C33 0.5(6) . .
C31 C32 C33 C34 0.1(5) . .
C22 C21 C34 C33 177.8(2) . .
N3 C21 C34 C33 -3.2(3) . .
C22 C21 C34 C29 -2.7(3) . .
N3 C21 C34 C29 176.25(19) . .
C32 C33 C34 C21 178.9(3) . .
C32 C33 C34 C29 -0.6(4) . .
C28 C29 C34 C21 0.5(3) . .
C30 C29 C34 C21 -179.0(2) . .
C28 C29 C34 C33 180.0(2) . .
C30 C29 C34 C33 0.5(3) . .
N1 C36 C37 N2 -0.7(3) . .
O1 C38 C39 C44 -6.7(3) . .
O2 C38 C39 C44 172.4(2) . .
O1 C38 C39 C40 175.4(2) . .
O2 C38 C39 C40 -5.5(3) . .
C44 C39 C40 C41 -0.8(4) . .
C38 C39 C40 C41 177.1(2) . .
C39 C40 C41 C42 -1.9(4) . .
C40 C41 C42 O6 -178.5(2) . 1_444
C40 C41 C42 C43 2.5(4) . .
O6 C42 C43 C44 -179.3(2) 1_444 .
C41 C42 C43 C44 -0.4(4) . .
C42 C43 C44 C39 -2.4(4) . .
C40 C39 C44 C43 3.0(3) . .
C38 C39 C44 C43 -174.9(2) . .
N2 C35 N1 C36 -0.3(2) . .
N2 C35 N1 Ni1 178.02(14) . 1_545
C37 C36 N1 C35 0.6(3) . .
C37 C36 N1 Ni1 -177.55(15) . 1_545
N1 C35 N2 C37 -0.1(3) . .
N1 C35 N2 C28 -170.73(19) . .
C36 C37 N2 C35 0.5(2) . .
C36 C37 N2 C28 171.0(2) . .
C29 C28 N2 C35 -110.8(3) . .
C27 C28 N2 C35 70.0(3) . .
C29 C28 N2 C37 80.4(3) . .
C27 C28 N2 C37 -98.8(3) . .
N4 C20 N3 C19 -0.2(2) . .
N4 C20 N3 C21 -177.10(19) . .
C18 C19 N3 C20 -0.2(3) . .
C18 C19 N3 C21 176.7(2) . .
C22 C21 N3 C20 87.1(3) . .
C34 C21 N3 C20 -91.8(3) . .
C22 C21 N3 C19 -89.2(3) . .
C34 C21 N3 C19 91.8(3) . .
N3 C20 N4 C18 0.4(2) . .
N3 C20 N4 Ni1 -163.45(14) . .
C19 C18 N4 C20 -0.6(2) . .
C19 C18 N4 Ni1 162.46(16) . .
N6 C9 N5 C10 -0.2(3) . .
N6 C9 N5 Ni1 165.15(15) . .
C8 C10 N5 C9 -0.2(3) . .
C8 C10 N5 Ni1 -165.0(2) . .
N5 C9 N6 C8 0.5(3) . .
N5 C9 N6 C7 -169.6(2) . .
C10 C8 N6 C9 -0.6(3) . .
C10 C8 N6 C7 169.6(2) . .
C6 C7 N6 C9 67.5(3) 2_665 .
C5 C7 N6 C9 -113.4(3) . .
C6 C7 N6 C8 -100.8(3) 2_665 .
C5 C7 N6 C8 78.3(4) . .
C9 N5 Ni1 O2 33.58(18) . .
C10 N5 Ni1 O2 -164.3(2) . .
C9 N5 Ni1 N1 -64.89(18) . 1_565
C10 N5 Ni1 N1 97.2(2) . 1_565
C9 N5 Ni1 O4 -155.62(18) . .
C10 N5 Ni1 O4 6.5(2) . .
C9 N5 Ni1 N4 119.24(18) . .
C10 N5 Ni1 N4 -78.7(2) . .
C20 N4 Ni1 O2 10.27(17) . .
C18 N4 Ni1 O2 -149.84(18) . .
C20 N4 Ni1 N5 -84.99(17) . .
C18 N4 Ni1 N5 114.90(18) . .
C20 N4 Ni1 O4 -170.47(17) . .
C18 N4 Ni1 O4 29.42(18) . .
C20 N4 Ni1 O3 99.81(17) . .
C18 N4 Ni1 O3 -60.30(18) . .
O1 C38 O2 Ni1 7.7(4) . .
C39 C38 O2 Ni1 -171.28(19) . .
N5 Ni1 O2 C38 -51.1(3) . .
N1 Ni1 O2 C38 38.7(3) 1_565 .
O3 Ni1 O2 C38 121.9(3) . .
N4 Ni1 O2 C38 -149.9(3) . .
O5 C11 O4 Ni1 -24.3(3) . .
C12 C11 O4 Ni1 154.88(14) . .
N5 Ni1 O4 C11 176.42(19) . .
N1 Ni1 O4 C11 87.62(18) 1_565 .
O3 Ni1 O4 C11 4.22(18) . .
N4 Ni1 O4 C11 -83.95(18) . .
C15 C16 O6 C42 -87.5(3) . 1_666
C17 C16 O6 C42 99.2(3) . 1_666
