#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:07:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178550 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/57/4065730.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_4065730
loop_
_publ_author_name
'Lee, Way-Zen'
'Tseng, Huan-Sheng'
'Wang, Tzu-Li'
'Tsai, Hui-Lien'
'Kuo, Ting-Shen'
_publ_contact_author             'Way-Zen Lee'
_publ_section_title
;
 Bioinspired Catalytic Conjugate Additions of Thiophenols to α,β-Enones
 by a Disubstituted Benzoate-Bridged Nickel Mimic for the Active Site of
 Urease
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2874
_journal_paper_doi               10.1021/om100103u
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C74 H84 Cl4 N12 Ni4 O31'
_chemical_formula_sum            'C74 H84 Cl4 N12 Ni4 O31'
_chemical_formula_weight         2014.17
_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                 112.1910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0070(3)
_cell_length_b                   34.1810(6)
_cell_length_c                   16.9250(4)
_cell_measurement_reflns_used    45270
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     11252.7(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27552
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.7416
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.345
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1600P)²+18.6873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2358
_reflns_number_gt                7347
_reflns_number_total             9549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100103u_si_003.cif
_cod_data_source_block           737501
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4065730
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 0.1952(3) 0.18835(14) 0.5210(3) 0.0381(11) Uani 1 1 d .
H1 H 0.1545 0.1896 0.5308 0.046 Uiso 1 1 calc R
C2 C 0.1951(3) 0.20203(18) 0.4438(4) 0.0529(15) Uani 1 1 d .
H2 H 0.1552 0.2117 0.4019 0.064 Uiso 1 1 calc R
C3 C 0.2558(4) 0.2009(2) 0.4312(4) 0.0641(18) Uani 1 1 d .
H3 H 0.2576 0.2101 0.3805 0.077 Uiso 1 1 calc R
C4 C 0.3139(3) 0.18603(19) 0.4934(4) 0.0533(15) Uani 1 1 d .
H4 H 0.3552 0.1851 0.4850 0.064 Uiso 1 1 calc R
C5 C 0.3105(3) 0.17240(15) 0.5690(3) 0.0382(11) Uani 1 1 d .
C6 C 0.3724(3) 0.15699(16) 0.6426(3) 0.0410(12) Uani 1 1 d .
H6A H 0.3736 0.1286 0.6407 0.049 Uiso 1 1 calc R
H6B H 0.4144 0.1671 0.6394 0.049 Uiso 1 1 calc R
C7 C 0.3810(3) 0.21277(16) 0.7377(4) 0.0431(13) Uani 1 1 d .
H7A H 0.3853 0.2240 0.6872 0.052 Uiso 1 1 calc R
H7B H 0.4249 0.2159 0.7847 0.052 Uiso 1 1 calc R
C8 C 0.3269(3) 0.23505(15) 0.7574(3) 0.0371(11) Uani 1 1 d .
C9 C 0.3383(3) 0.27276(16) 0.7907(3) 0.0483(14) Uani 1 1 d .
H9 H 0.3813 0.2844 0.8056 0.058 Uiso 1 1 calc R
C10 C 0.2849(4) 0.29262(17) 0.8012(4) 0.0556(16) Uani 1 1 d .
H10 H 0.2918 0.3176 0.8248 0.067 Uiso 1 1 calc R
C11 C 0.2217(3) 0.27523(17) 0.7766(4) 0.0507(14) Uani 1 1 d .
H11 H 0.1847 0.2888 0.7808 0.061 Uiso 1 1 calc R
C12 C 0.2131(3) 0.23747(15) 0.7456(3) 0.0412(12) Uani 1 1 d .
H12 H 0.1704 0.2255 0.7306 0.049 Uiso 1 1 calc R
C13 C 0.4058(2) 0.14615(16) 0.7986(3) 0.0403(12) Uani 1 1 d .
H13A H 0.4544 0.1520 0.8160 0.048 Uiso 1 1 calc R
H13B H 0.3991 0.1186 0.7841 0.048 Uiso 1 1 calc R
C14 C 0.3827(2) 0.15486(17) 0.8712(3) 0.0413(12) Uani 1 1 d .
H14A H 0.4068 0.1382 0.9196 0.050 Uiso 1 1 calc R
H14B H 0.3924 0.1819 0.8890 0.050 Uiso 1 1 calc R
C15 C 0.2734(3) 0.16346(15) 0.8886(3) 0.0354(11) Uani 1 1 d .
C16 C 0.3076(3) 0.18357(17) 0.9646(3) 0.0470(14) Uani 1 1 d .
H16 H 0.3552 0.1859 0.9870 0.056 Uiso 1 1 calc R
C17 C 0.2682(3) 0.19992(19) 1.0055(4) 0.0547(16) Uani 1 1 d .
H17 H 0.2903 0.2140 1.0554 0.066 Uiso 1 1 calc R
C18 C 0.1977(3) 0.19638(16) 0.9757(3) 0.0474(14) Uani 1 1 d .
H18 H 0.1728 0.2081 1.0045 0.057 Uiso 1 1 calc R
C19 C 0.1645(2) 0.17486(14) 0.9013(3) 0.0331(11) Uani 1 1 d .
C20 C 0.2021(2) 0.15831(13) 0.8567(3) 0.0320(10) Uani 1 1 d .
C21 C 0.1642(2) 0.13575(13) 0.7763(3) 0.0278(10) Uani 1 1 d .
C22 C 0.2602(3) 0.06886(16) 0.6985(4) 0.0415(12) Uani 1 1 d .
C23 C 0.3115(4) 0.03558(19) 0.7230(6) 0.080(2) Uani 1 1 d .
H23A H 0.3558 0.0452 0.7277 0.120 Uiso 1 1 calc R
H23B H 0.2967 0.0156 0.6799 0.120 Uiso 1 1 calc R
H23C H 0.3147 0.0248 0.7767 0.120 Uiso 1 1 calc R
C24 C 0.0563(3) 0.18197(15) 0.9176(4) 0.0417(12) Uani 1 1 d .
H24A H 0.0506 0.2102 0.9146 0.050 Uiso 1 1 calc R
H24B H 0.0807 0.1748 0.9769 0.050 Uiso 1 1 calc R
C25 C -0.0132(3) 0.16237(14) 0.8838(3) 0.0344(11) Uani 1 1 d .
H25A H -0.0441 0.1774 0.9025 0.041 Uiso 1 1 calc R
H25B H -0.0309 0.1636 0.8219 0.041 Uiso 1 1 calc R
C26 C -0.0754(3) 0.00851(15) 0.8593(4) 0.0457(13) Uani 1 1 d .
H26 H -0.1207 0.0030 0.8516 0.055 Uiso 1 1 calc R
C27 C -0.0307(4) -0.02170(18) 0.8626(6) 0.072(2) Uani 1 1 d .
H27 H -0.0460 -0.0475 0.8580 0.087 Uiso 1 1 calc R
C28 C 0.0343(4) -0.0141(2) 0.8723(5) 0.0724(14) Uani 1 1 d .
H28 H 0.0641 -0.0344 0.8728 0.087 Uiso 1 1 calc R
C29 C 0.0567(4) 0.02486(18) 0.8818(5) 0.0644(13) Uani 1 1 d .
H29 H 0.1022 0.0308 0.8911 0.077 Uiso 1 1 calc R
C30 C 0.0114(3) 0.05392(16) 0.8773(4) 0.0464(13) Uani 1 1 d .
C31 C 0.0300(3) 0.09644(14) 0.8799(4) 0.0406(12) Uani 1 1 d .
H31A H 0.0774 0.1000 0.9182 0.049 Uiso 1 1 calc R
H31B H 0.0258 0.1048 0.8234 0.049 Uiso 1 1 calc R
C32 C 0.0056(3) 0.11653(19) 1.0028(3) 0.0455(13) Uani 1 1 d .
H32A H 0.0345 0.1385 1.0307 0.055 Uiso 1 1 calc R
H32B H 0.0330 0.0930 1.0209 0.055 Uiso 1 1 calc R
C33 C -0.0534(2) 0.11436(14) 1.0321(3) 0.0335(11) Uani 1 1 d .
C34 C -0.0461(3) 0.12408(19) 1.1132(5) 0.0644(13) Uani 1 1 d .
H34 H -0.0054 0.1353 1.1501 0.077 Uiso 1 1 calc R
C35 C -0.0992(4) 0.1172(2) 1.1403(6) 0.0724(14) Uani 1 1 d .
H35 H -0.0948 0.1240 1.1953 0.087 Uiso 1 1 calc R
C36 C -0.1577(3) 0.10064(19) 1.0865(4) 0.0525(15) Uani 1 1 d .
H36 H -0.1932 0.0947 1.1046 0.063 Uiso 1 1 calc R
C37 C -0.1639(3) 0.09253(16) 1.0036(3) 0.0407(12) Uani 1 1 d .
H37 H -0.2050 0.0821 0.9657 0.049 Uiso 1 1 calc R
Ni1 Ni 0.26458(3) 0.159433(17) 0.70410(4) 0.0285(2) Uani 1 1 d .
Ni2 Ni 0.11443(3) 0.094066(17) 0.64543(4) 0.0282(2) Uani 1 1 d .
Cl1 Cl 0.02065(7) 0.25050(4) 0.46615(9) 0.0468(4) Uani 1 1 d .
Cl2 Cl 0.18764(10) 0.09359(6) 0.16792(15) 0.0805(6) Uani 1 1 d .
N1 N 0.2509(2) 0.17359(12) 0.5817(2) 0.0321(9) Uani 1 1 d .
N2 N 0.3658(2) 0.17007(13) 0.7228(3) 0.0352(9) Uani 1 1 d .
N3 N 0.2650(2) 0.21766(11) 0.7366(3) 0.0336(9) Uani 1 1 d .
N4 N -0.0538(2) 0.04584(12) 0.8672(3) 0.0352(9) Uani 1 1 d .
N5 N -0.01527(19) 0.12086(12) 0.9092(2) 0.0311(9) Uani 1 1 d .
N6 N -0.1125(2) 0.09924(12) 0.9762(3) 0.0331(9) Uani 1 1 d .
O1 O 0.28280(17) 0.10159(10) 0.6889(2) 0.0386(8) Uani 1 1 d .
O2 O 0.19980(17) 0.06161(10) 0.6908(2) 0.0401(8) Uani 1 1 d .
O3 O 0.30820(16) 0.14748(10) 0.8404(2) 0.0365(8) Uani 1 1 d .
O4 O 0.09538(17) 0.16979(10) 0.8671(2) 0.0363(8) Uani 1 1 d .
O5 O 0.17196(15) 0.14598(9) 0.70592(19) 0.0292(7) Uani 1 1 d .
O6 O 0.12673(16) 0.10799(9) 0.7750(2) 0.0318(7) Uani 1 1 d .
O7 O 0.0090(4) 0.21080(17) 0.4375(4) 0.0998(19) Uani 1 1 d .
O8 O -0.0426(3) 0.26098(18) 0.4717(4) 0.0884(17) Uani 1 1 d .
O9 O 0.0758(2) 0.25009(15) 0.5474(3) 0.0682(13) Uani 1 1 d .
O10 O 0.0345(3) 0.2729(2) 0.4065(4) 0.120(3) Uani 1 1 d .
O11 O 0.1357(3) 0.1115(2) 0.1848(4) 0.114(2) Uani 1 1 d .
O12 O 0.1625(6) 0.0643(3) 0.1035(9) 0.188(5) Uani 1 1 d .
O13 O 0.2283(10) 0.1145(3) 0.1572(16) 0.380(15) Uani 1 1 d .
O14 O 0.2097(9) 0.0638(5) 0.2245(13) 0.351(13) Uani 1 1 d .
O15 O 0.0000 0.2009(3) 0.2500 0.161(5) Uani 1 2 d S
H15A H -0.0067 0.1913 0.2925 0.193 Uiso 0.50 1 d PR
H15B H -0.0270 0.2203 0.2321 0.193 Uiso 0.50 1 d PR
O16 O 0.4383(8) 0.2198(4) 0.1898(10) 0.130(4) Uiso 0.55 1 d P
O16' O 0.4665(8) 0.2421(5) 0.2559(11) 0.117(5) Uiso 0.45 1 d P
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N1 C1 C2 122.9(5) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 117.8(5) . .
C3 C2 H2 121.1 . .
C1 C2 H2 121.1 . .
C2 C3 C4 120.2(5) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C5 119.3(5) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 120.7(5) . .
N1 C5 C6 116.0(4) . .
C4 C5 C6 123.2(5) . .
N2 C6 C5 107.5(4) . .
N2 C6 H6A 110.2 . .
C5 C6 H6A 110.2 . .
N2 C6 H6B 110.2 . .
C5 C6 H6B 110.2 . .
H6A C6 H6B 108.5 . .
N2 C7 C8 113.6(4) . .
N2 C7 H7A 108.9 . .
C8 C7 H7A 108.9 . .
N2 C7 H7B 108.9 . .
C8 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
N3 C8 C9 121.0(5) . .
N3 C8 C7 116.9(4) . .
C9 C8 C7 121.9(5) . .
C10 C9 C8 118.9(5) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C11 C10 C9 119.4(5) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 119.6(6) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
N3 C12 C11 121.4(5) . .
N3 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
N2 C13 C14 110.1(4) . .
N2 C13 H13A 109.6 . .
C14 C13 H13A 109.6 . .
N2 C13 H13B 109.6 . .
C14 C13 H13B 109.6 . .
H13A C13 H13B 108.2 . .
O3 C14 C13 107.6(4) . .
O3 C14 H14A 110.2 . .
C13 C14 H14A 110.2 . .
O3 C14 H14B 110.2 . .
C13 C14 H14B 110.2 . .
H14A C14 H14B 108.5 . .
O3 C15 C16 122.1(4) . .
O3 C15 C20 116.5(4) . .
C16 C15 C20 121.4(5) . .
C17 C16 C15 117.7(5) . .
C17 C16 H16 121.2 . .
C15 C16 H16 121.2 . .
C18 C17 C16 123.1(5) . .
C18 C17 H17 118.5 . .
C16 C17 H17 118.5 . .
C17 C18 C19 118.6(5) . .
C17 C18 H18 120.7 . .
C19 C18 H18 120.7 . .
O4 C19 C18 122.8(5) . .
O4 C19 C20 116.7(4) . .
C18 C19 C20 120.4(5) . .
C15 C20 C19 118.8(4) . .
C15 C20 C21 122.5(4) . .
C19 C20 C21 118.8(4) . .
O6 C21 O5 119.3(4) . .
O6 C21 C20 121.9(4) . .
O5 C21 C20 118.8(4) . .
O6 C21 Ni2 59.6(2) . .
O5 C21 Ni2 60.1(2) . .
C20 C21 Ni2 173.2(3) . .
O1 C22 O2 125.7(5) . .
O1 C22 C23 116.2(5) . .
O2 C22 C23 118.0(5) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O4 C24 C25 109.3(4) . .
O4 C24 H24A 109.8 . .
C25 C24 H24A 109.8 . .
O4 C24 H24B 109.8 . .
C25 C24 H24B 109.8 . .
H24A C24 H24B 108.3 . .
N5 C25 C24 116.3(4) . .
N5 C25 H25A 108.2 . .
C24 C25 H25A 108.2 . .
N5 C25 H25B 108.2 . .
C24 C25 H25B 108.2 . .
H25A C25 H25B 107.4 . .
N4 C26 C27 120.4(5) . .
N4 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 120.5(6) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 118.7(6) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
C30 C29 C28 119.4(6) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
N4 C30 C29 121.1(5) . .
N4 C30 C31 116.3(4) . .
C29 C30 C31 122.6(5) . .
N5 C31 C30 111.3(4) . .
N5 C31 H31A 109.4 . .
C30 C31 H31A 109.4 . .
N5 C31 H31B 109.4 . .
C30 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
N5 C32 C33 114.2(4) . .
N5 C32 H32A 108.7 . .
C33 C32 H32A 108.7 . .
N5 C32 H32B 108.7 . .
C33 C32 H32B 108.7 . .
H32A C32 H32B 107.6 . .
N6 C33 C34 121.7(5) . .
N6 C33 C32 116.3(4) . .
C34 C33 C32 121.8(5) . .
C33 C34 C35 119.7(7) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C36 C35 C34 119.5(7) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
C35 C36 C37 118.8(6) . .
C35 C36 H36 120.6 . .
C37 C36 H36 120.6 . .
N6 C37 C36 122.2(5) . .
N6 C37 H37 118.9 . .
C36 C37 H37 118.9 . .
O5 Ni1 N1 107.66(14) . .
O5 Ni1 O1 90.51(13) . .
N1 Ni1 O1 93.61(15) . .
O5 Ni1 N2 170.53(14) . .
N1 Ni1 N2 81.73(15) . .
O1 Ni1 N2 87.64(15) . .
O5 Ni1 N3 97.09(14) . .
N1 Ni1 N3 91.51(16) . .
O1 Ni1 N3 169.12(15) . .
N2 Ni1 N3 83.60(16) . .
O5 Ni1 O3 87.90(12) . .
N1 Ni1 O3 164.44(14) . .
O1 Ni1 O3 85.87(14) . .
N2 Ni1 O3 82.71(14) . .
N3 Ni1 O3 86.63(15) . .
O2 Ni2 N4 91.47(15) . 2_556
O2 Ni2 N6 96.22(16) . 2_556
N4 Ni2 N6 100.90(16) 2_556 2_556
O2 Ni2 N5 171.60(14) . 2_556
N4 Ni2 N5 80.43(16) 2_556 2_556
N6 Ni2 N5 83.26(15) 2_556 2_556
O2 Ni2 O6 89.21(14) . .
N4 Ni2 O6 96.60(14) 2_556 .
N6 Ni2 O6 161.51(14) 2_556 .
N5 Ni2 O6 93.89(13) 2_556 .
O2 Ni2 O5 90.77(13) . .
N4 Ni2 O5 157.13(14) 2_556 .
N6 Ni2 O5 101.47(14) 2_556 .
N5 Ni2 O5 97.56(13) 2_556 .
O6 Ni2 O5 60.67(11) . .
O2 Ni2 C21 87.79(15) . .
N4 Ni2 C21 125.93(16) 2_556 .
N6 Ni2 C21 132.94(15) 2_556 .
N5 Ni2 C21 98.73(14) 2_556 .
O6 Ni2 C21 29.34(13) . .
O5 Ni2 C21 31.47(13) . .
O10 Cl1 O8 111.8(4) . .
O10 Cl1 O9 113.0(3) . .
O8 Cl1 O9 112.4(3) . .
O10 Cl1 O7 109.5(5) . .
O8 Cl1 O7 102.6(4) . .
O9 Cl1 O7 106.9(3) . .
O13 Cl2 O14 119.4(15) . .
O13 Cl2 O11 116.1(7) . .
O14 Cl2 O11 106.0(12) . .
O13 Cl2 O12 112.9(9) . .
O14 Cl2 O12 86.7(9) . .
O11 Cl2 O12 112.3(5) . .
C1 N1 C5 119.1(4) . .
C1 N1 Ni1 128.3(3) . .
C5 N1 Ni1 111.8(3) . .
C6 N2 C13 114.0(4) . .
C6 N2 C7 111.1(4) . .
C13 N2 C7 112.2(4) . .
C6 N2 Ni1 104.6(3) . .
C13 N2 Ni1 104.4(3) . .
C7 N2 Ni1 109.9(3) . .
C12 N3 C8 119.5(4) . .
C12 N3 Ni1 126.6(3) . .
C8 N3 Ni1 113.6(3) . .
C30 N4 C26 119.8(4) . .
C30 N4 Ni2 114.3(3) . 2_556
C26 N4 Ni2 125.6(3) . 2_556
C32 N5 C31 109.4(4) . .
C32 N5 C25 112.0(4) . .
C31 N5 C25 110.3(4) . .
C32 N5 Ni2 105.4(3) . 2_556
C31 N5 Ni2 104.9(3) . 2_556
C25 N5 Ni2 114.4(3) . 2_556
C37 N6 C33 118.0(4) . .
C37 N6 Ni2 128.1(4) . 2_556
C33 N6 Ni2 113.7(3) . 2_556
C22 O1 Ni1 138.6(3) . .
C22 O2 Ni2 131.1(3) . .
C15 O3 C14 116.6(4) . .
C15 O3 Ni1 116.2(3) . .
C14 O3 Ni1 108.0(3) . .
C19 O4 C24 117.7(4) . .
C21 O5 Ni1 121.9(3) . .
C21 O5 Ni2 88.4(2) . .
Ni1 O5 Ni2 123.28(15) . .
C21 O6 Ni2 91.1(3) . .
H15A O15 H15B 107.7 . .
O16 O16' O16' 91.8(15) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.330(6) .
C1 C2 1.389(8) .
C1 H1 0.9300 .
C2 C3 1.369(9) .
C2 H2 0.9300 .
C3 C4 1.373(9) .
C3 H3 0.9300 .
C4 C5 1.389(7) .
C4 H4 0.9300 .
C5 N1 1.350(6) .
C5 C6 1.515(7) .
C6 N2 1.484(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N2 1.495(7) .
C7 C8 1.507(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N3 1.350(6) .
C8 C9 1.391(7) .
C9 C10 1.380(9) .
C9 H9 0.9300 .
C10 C11 1.369(9) .
C10 H10 0.9300 .
C11 C12 1.379(8) .
C11 H11 0.9300 .
C12 N3 1.340(6) .
C12 H12 0.9300 .
C13 N2 1.484(6) .
C13 C14 1.511(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O3 1.472(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O3 1.396(6) .
C15 C16 1.395(7) .
C15 C20 1.398(7) .
C16 C17 1.382(8) .
C16 H16 0.9300 .
C17 C18 1.377(8) .
C17 H17 0.9300 .
C18 C19 1.397(7) .
C18 H18 0.9300 .
C19 O4 1.356(6) .
C19 C20 1.401(7) .
C20 C21 1.504(6) .
C21 O6 1.228(5) .
C21 O5 1.309(5) .
C21 Ni2 2.505(4) .
C22 O1 1.250(6) .
C22 O2 1.250(6) .
C22 C23 1.514(8) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 O4 1.453(6) .
C24 C25 1.508(7) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N5 1.488(6) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 N4 1.344(7) .
C26 C27 1.383(8) .
C26 H26 0.9300 .
C27 C28 1.338(10) .
C27 H27 0.9300 .
C28 C29 1.403(9) .
C28 H28 0.9300 .
C29 C30 1.358(8) .
C29 H29 0.9300 .
C30 N4 1.345(7) .
C30 C31 1.501(7) .
C31 N5 1.484(6) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 N5 1.483(6) .
C32 C33 1.502(7) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 N6 1.347(6) .
C33 C34 1.363(9) .
C34 C35 1.378(9) .
C34 H34 0.9300 .
C35 C36 1.347(10) .
C35 H35 0.9300 .
C36 C37 1.387(8) .
C36 H36 0.9300 .
C37 N6 1.347(6) .
C37 H37 0.9300 .
Ni1 O5 2.011(3) .
Ni1 N1 2.039(4) .
Ni1 O1 2.048(3) .
Ni1 N2 2.061(4) .
Ni1 N3 2.064(4) .
Ni1 O3 2.175(3) .
Ni2 O2 1.999(3) .
Ni2 N4 2.044(4) 2_556
Ni2 N6 2.051(4) 2_556
Ni2 N5 2.139(4) 2_556
Ni2 O6 2.161(3) .
Ni2 O5 2.173(3) .
Cl1 O10 1.383(5) .
Cl1 O8 1.413(5) .
Cl1 O9 1.425(4) .
Cl1 O7 1.431(6) .
Cl2 O13 1.180(10) .
Cl2 O14 1.352(14) .
Cl2 O11 1.372(6) .
Cl2 O12 1.427(10) .
N4 Ni2 2.044(4) 2_556
N5 Ni2 2.139(4) 2_556
N6 Ni2 2.051(4) 2_556
O15 H15A 0.8500 .
O15 H15B 0.8499 .
O16 O16' 1.299(19) .
O16' O16' 1.50(3) 2_655
