#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:55:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179084 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304601.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_4304601
loop_
_publ_author_name
'Guang-Chuan Ou'
'Long Jiang'
'Xiao-Long Feng'
'Tong-Bu Lu'
_publ_section_title
;
Spontaneous Resolution of a Racemic Nickel(II) Complex and Helicity
Induction via Hydrogen Bonding: The Effect of Chiral Building Blocks on the
Helicity of One-Dimensional Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2710
_journal_page_last               2718
_journal_paper_doi               10.1021/ic7021424
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C29 H52 Cl N7 Ni O6'
_chemical_formula_weight         688.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 101.089(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5072(17)
_cell_length_b                   14.552(3)
_cell_length_c                   12.861(2)
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.18
_cell_volume                     1746.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13782
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.7492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.023(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7474
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0376
_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)+(0.0452P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                6259
_reflns_number_total             7474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7021424-file010.cif
_cod_data_source_block           l705266m
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1746.0(6)
_cod_database_code               4304601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 1.1843(3) 0.4075(2) 0.9839(2) 0.0326(7) Uani 1 1 d . . .
H1A H 1.1697 0.4745 0.9893 0.039 Uiso 1 1 calc R . .
H1B H 1.2848 0.3970 0.9765 0.039 Uiso 1 1 calc R . .
C2 C 1.1584(3) 0.36152(18) 1.0831(2) 0.0297(7) Uani 1 1 d . . .
H2A H 1.1773 0.2948 1.0794 0.036 Uiso 1 1 calc R . .
H2B H 1.2249 0.3869 1.1452 0.036 Uiso 1 1 calc R . .
C3 C 0.9733(3) 0.32445(19) 1.1866(2) 0.0303(7) Uani 1 1 d . . .
H3A H 0.9791 0.2574 1.1707 0.036 Uiso 1 1 calc R . .
C4 C 1.0770(3) 0.3437(3) 1.2913(2) 0.0407(6) Uani 1 1 d . . .
H4A H 1.1752 0.3299 1.2832 0.061 Uiso 1 1 calc R . .
H4B H 1.0518 0.3050 1.3473 0.061 Uiso 1 1 calc R . .
H4C H 1.0702 0.4086 1.3104 0.061 Uiso 1 1 calc R . .
C5 C 0.8203(3) 0.3451(3) 1.2005(2) 0.0345(6) Uani 1 1 d . . .
H5A H 0.8079 0.4126 1.1982 0.041 Uiso 1 1 calc R . .
H5B H 0.8118 0.3248 1.2725 0.041 Uiso 1 1 calc R . .
C6 C 0.6951(3) 0.3033(2) 1.1223(2) 0.0323(6) Uani 1 1 d . . .
C7 C 0.5554(3) 0.3254(2) 1.1619(2) 0.0418(8) Uani 1 1 d . . .
H7A H 0.5446 0.3922 1.1665 0.063 Uiso 1 1 calc R . .
H7B H 0.5595 0.2980 1.2320 0.063 Uiso 1 1 calc R . .
H7C H 0.4734 0.3001 1.1122 0.063 Uiso 1 1 calc R . .
C8 C 0.7082(3) 0.1988(2) 1.1174(3) 0.0362(7) Uani 1 1 d . . .
H8A H 0.7962 0.1827 1.0925 0.054 Uiso 1 1 calc R . .
H8B H 0.6252 0.1738 1.0684 0.054 Uiso 1 1 calc R . .
H8C H 0.7116 0.1728 1.1882 0.054 Uiso 1 1 calc R . .
C9 C 0.6350(3) 0.4345(2) 0.9982(2) 0.0347(7) Uani 1 1 d . . .
H9A H 0.6839 0.4737 1.0571 0.042 Uiso 1 1 calc R . .
H9B H 0.5312 0.4343 0.9997 0.042 Uiso 1 1 calc R . .
C10 C 0.6582(3) 0.4732(2) 0.8947(2) 0.0320(6) Uani 1 1 d . . .
H10A H 0.6078 0.4349 0.8354 0.038 Uiso 1 1 calc R . .
H10B H 0.6191 0.5364 0.8854 0.038 Uiso 1 1 calc R . .
C11 C 0.8431(3) 0.5137(2) 0.7932(2) 0.0288(7) Uani 1 1 d . . .
H11A H 0.7989 0.4731 0.7330 0.035 Uiso 1 1 calc R . .
C12 C 0.7803(4) 0.6105(2) 0.7737(3) 0.0395(8) Uani 1 1 d . . .
H12A H 0.6764 0.6082 0.7700 0.059 Uiso 1 1 calc R . .
H12B H 0.8004 0.6344 0.7068 0.059 Uiso 1 1 calc R . .
H12C H 0.8240 0.6510 0.8319 0.059 Uiso 1 1 calc R . .
C13 C 1.0045(3) 0.5185(2) 0.7975(2) 0.0309(6) Uani 1 1 d . . .
H13A H 1.0477 0.5502 0.8641 0.037 Uiso 1 1 calc R . .
H13B H 1.0204 0.5585 0.7385 0.037 Uiso 1 1 calc R . .
C14 C 1.0891(3) 0.4295(2) 0.7918(2) 0.0307(6) Uani 1 1 d . . .
C15 C 1.2436(3) 0.4556(2) 0.7845(3) 0.0383(7) Uani 1 1 d . . .
H15A H 1.2996 0.3996 0.7807 0.057 Uiso 1 1 calc R . .
H15B H 1.2868 0.4910 0.8474 0.057 Uiso 1 1 calc R . .
H15C H 1.2428 0.4928 0.7209 0.057 Uiso 1 1 calc R . .
C16 C 1.0258(3) 0.3746(2) 0.6930(2) 0.0367(7) Uani 1 1 d . . .
H16A H 0.9269 0.3573 0.6957 0.055 Uiso 1 1 calc R . .
H16B H 1.0830 0.3190 0.6900 0.055 Uiso 1 1 calc R . .
H16C H 1.0266 0.4121 0.6299 0.055 Uiso 1 1 calc R . .
C17 C 0.9521(3) 0.15116(18) 0.9119(2) 0.0254(6) Uani 1 1 d . . .
C18 C 0.8690(3) 0.1791(2) 0.8020(2) 0.0264(6) Uani 1 1 d . . .
H18A H 0.9413 0.1953 0.7579 0.032 Uiso 1 1 calc R . .
C19 C 0.7794(3) 0.0993(2) 0.7467(2) 0.0322(7) Uani 1 1 d . . .
H19A H 0.8391 0.0430 0.7551 0.039 Uiso 1 1 calc R . .
H19B H 0.6977 0.0884 0.7826 0.039 Uiso 1 1 calc R . .
C20 C 0.7219(3) 0.1150(2) 0.6296(2) 0.0303(6) Uani 1 1 d . . .
C21 C 0.8143(4) 0.1327(3) 0.5613(3) 0.0484(9) Uani 1 1 d . . .
H21A H 0.9141 0.1384 0.5889 0.058 Uiso 1 1 calc R . .
C22 C 0.7644(4) 0.1425(3) 0.4536(3) 0.0554(10) Uani 1 1 d . . .
H22A H 0.8298 0.1545 0.4079 0.067 Uiso 1 1 calc R . .
C23 C 0.6198(4) 0.1348(3) 0.4125(3) 0.0518(9) Uani 1 1 d . . .
H23A H 0.5848 0.1411 0.3385 0.062 Uiso 1 1 calc R . .
C24 C 0.5274(4) 0.1181(3) 0.4800(3) 0.0568(10) Uani 1 1 d . . .
H24A H 0.4276 0.1129 0.4524 0.068 Uiso 1 1 calc R . .
C25 C 0.5776(3) 0.1086(3) 0.5878(3) 0.0486(9) Uani 1 1 d . . .
H25A H 0.5119 0.0977 0.6335 0.058 Uiso 1 1 calc R . .
C26 C 0.5095(5) 0.3601(3) 0.5702(3) 0.0631(11) Uani 1 1 d . . .
C27 C 0.3574(5) 0.3468(6) 0.5370(4) 0.113(2) Uani 1 1 d . . .
H27A H 0.3222 0.3073 0.5882 0.169 Uiso 1 1 calc R . .
H27B H 0.3378 0.3175 0.4671 0.169 Uiso 1 1 calc R . .
H27C H 0.3087 0.4064 0.5331 0.169 Uiso 1 1 calc R . .
C28 C 0.1668(5) 0.0881(4) 0.5247(4) 0.0706(13) Uani 1 1 d . . .
C29 C 0.2032(6) 0.0047(4) 0.5841(4) 0.0919(17) Uani 1 1 d . . .
H29A H 0.1167 -0.0324 0.5817 0.138 Uiso 1 1 calc R . .
H29B H 0.2445 0.0200 0.6579 0.138 Uiso 1 1 calc R . .
H29C H 0.2733 -0.0301 0.5532 0.138 Uiso 1 1 calc R . .
Cl1 Cl 0.63118(8) 0.67821(6) 0.15464(7) 0.0437(2) Uani 1 1 d . . .
N1 N 1.0856(2) 0.37115(15) 0.88846(17) 0.0270(5) Uani 1 1 d . . .
H1C H 1.1227 0.3143 0.8745 0.032 Uiso 1 1 calc R . .
N2 N 1.0085(2) 0.37649(16) 1.09556(18) 0.0273(5) Uani 1 1 d . . .
H2C H 0.9959 0.4388 1.1071 0.033 Uiso 1 1 calc R . .
N3 N 0.6916(2) 0.3395(2) 1.01297(15) 0.0273(4) Uani 1 1 d . . .
H3B H 0.6264 0.3029 0.9681 0.033 Uiso 1 1 calc R . .
N4 N 0.8129(2) 0.47447(15) 0.89418(17) 0.0262(5) Uani 1 1 d . . .
H4D H 0.8538 0.5146 0.9478 0.031 Uiso 1 1 calc R . .
N5 N 0.7828(2) 0.26304(15) 0.81046(17) 0.0261(5) Uani 1 1 d . . .
H5C H 0.6921 0.2469 0.8190 0.031 Uiso 1 1 calc R . .
H5D H 0.7749 0.2975 0.7496 0.031 Uiso 1 1 calc R . .
N6 N 0.6259(4) 0.3716(2) 0.5978(3) 0.0815(12) Uani 1 1 d . . .
N7 N 0.1376(5) 0.1524(4) 0.4780(4) 0.0977(16) Uani 1 1 d . . .
Ni1 Ni 0.88777(3) 0.34151(2) 0.94424(2) 0.02364(9) Uani 1 1 d . . .
O1 O 0.96255(19) 0.21117(12) 0.98419(14) 0.0275(4) Uani 1 1 d . . .
O2 O 1.0061(2) 0.07314(13) 0.92274(16) 0.0351(5) Uani 1 1 d . . .
O3 O 0.5328(3) 0.74939(18) 0.1714(2) 0.0664(8) Uani 1 1 d . . .
O4 O 0.5718(3) 0.59209(19) 0.1680(3) 0.0764(9) Uani 1 1 d . . .
O5 O 0.6600(4) 0.6856(3) 0.0509(3) 0.1014(13) Uani 1 1 d . . .
O6 O 0.7608(3) 0.6901(3) 0.2270(3) 0.0927(12) Uani 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 C1 C2 111.2(2) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 110.2(2) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C5 110.8(2) . . ?
N2 C3 C4 113.2(2) . . ?
C5 C3 C4 109.1(2) . . ?
N2 C3 H3A 107.8 . . ?
C5 C3 H3A 107.8 . . ?
C4 C3 H3A 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 C6 118.9(2) . . ?
C3 C5 H5A 107.6 . . ?
C6 C5 H5A 107.6 . . ?
C3 C5 H5B 107.6 . . ?
C6 C5 H5B 107.6 . . ?
H5A C5 H5B 107.0 . . ?
N3 C6 C8 107.4(2) . . ?
N3 C6 C5 110.6(2) . . ?
C8 C6 C5 111.3(3) . . ?
N3 C6 C7 111.8(2) . . ?
C8 C6 C7 107.7(2) . . ?
C5 C6 C7 108.1(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 110.6(2) . . ?
N3 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N4 C10 C9 109.1(2) . . ?
N4 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
N4 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N4 C11 C13 110.2(2) . . ?
N4 C11 C12 111.1(2) . . ?
C13 C11 C12 108.7(3) . . ?
N4 C11 H11A 108.9 . . ?
C13 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 C14 119.5(2) . . ?
C11 C13 H13A 107.4 . . ?
C14 C13 H13A 107.4 . . ?
C11 C13 H13B 107.4 . . ?
C14 C13 H13B 107.4 . . ?
H13A C13 H13B 107.0 . . ?
N1 C14 C16 108.8(2) . . ?
N1 C14 C13 109.9(2) . . ?
C16 C14 C13 110.9(2) . . ?
N1 C14 C15 111.2(2) . . ?
C16 C14 C15 107.9(3) . . ?
C13 C14 C15 108.1(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 O1 125.2(2) . . ?
O2 C17 C18 118.3(2) . . ?
O1 C17 C18 116.6(2) . . ?
N5 C18 C19 113.1(2) . . ?
N5 C18 C17 110.1(2) . . ?
C19 C18 C17 111.6(2) . . ?
N5 C18 H18A 107.3 . . ?
C19 C18 H18A 107.3 . . ?
C17 C18 H18A 107.3 . . ?
C20 C19 C18 114.1(2) . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C25 C20 C21 118.2(3) . . ?
C25 C20 C19 121.2(3) . . ?
C21 C20 C19 120.5(3) . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 119.0(3) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C23 C24 C25 120.9(3) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C20 C25 C24 120.7(3) . . ?
C20 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
N6 C26 C27 178.2(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 C29 179.4(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 Cl1 O6 110.7(2) . . ?
O4 Cl1 O5 109.8(2) . . ?
O6 Cl1 O5 108.1(2) . . ?
O4 Cl1 O3 109.69(17) . . ?
O6 Cl1 O3 108.95(19) . . ?
O5 Cl1 O3 109.6(2) . . ?
C1 N1 C14 111.6(2) . . ?
C1 N1 Ni1 104.19(17) . . ?
C14 N1 Ni1 122.60(16) . . ?
C1 N1 H1C 105.7 . . ?
C14 N1 H1C 105.7 . . ?
Ni1 N1 H1C 105.7 . . ?
C2 N2 C3 112.2(2) . . ?
C2 N2 Ni1 103.13(16) . . ?
C3 N2 Ni1 115.87(16) . . ?
C2 N2 H2C 108.4 . . ?
C3 N2 H2C 108.4 . . ?
Ni1 N2 H2C 108.4 . . ?
C9 N3 C6 113.0(2) . . ?
C9 N3 Ni1 104.50(18) . . ?
C6 N3 Ni1 120.83(15) . . ?
C9 N3 H3B 105.8 . . ?
C6 N3 H3B 105.8 . . ?
Ni1 N3 H3B 105.8 . . ?
C10 N4 C11 111.5(2) . . ?
C10 N4 Ni1 105.34(16) . . ?
C11 N4 Ni1 120.21(18) . . ?
C10 N4 H4D 106.3 . . ?
C11 N4 H4D 106.3 . . ?
Ni1 N4 H4D 106.3 . . ?
C18 N5 Ni1 108.53(16) . . ?
C18 N5 H5C 110.0 . . ?
Ni1 N5 H5C 110.0 . . ?
C18 N5 H5D 110.0 . . ?
Ni1 N5 H5D 110.0 . . ?
H5C N5 H5D 108.4 . . ?
O1 Ni1 N4 176.71(9) . . ?
O1 Ni1 N2 83.81(8) . . ?
N4 Ni1 N2 98.65(9) . . ?
O1 Ni1 N5 78.14(8) . . ?
N4 Ni1 N5 99.51(8) . . ?
N2 Ni1 N5 161.70(8) . . ?
O1 Ni1 N1 89.20(8) . . ?
N4 Ni1 N1 88.85(9) . . ?
N2 Ni1 N1 84.60(9) . . ?
N5 Ni1 N1 97.99(8) . . ?
O1 Ni1 N3 99.53(10) . . ?
N4 Ni1 N3 82.74(10) . . ?
N2 Ni1 N3 89.17(8) . . ?
N5 Ni1 N3 90.90(9) . . ?
N1 Ni1 N3 168.68(10) . . ?
C17 O1 Ni1 118.60(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.491(4) . ?
C1 C2 1.501(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.481(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.485(4) . ?
C3 C5 1.529(4) . ?
C3 C4 1.535(4) . ?
C3 H3A 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.529(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N3 1.496(4) . ?
C6 C8 1.528(4) . ?
C6 C7 1.545(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N3 1.482(4) . ?
C9 C10 1.501(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.472(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N4 1.496(4) . ?
C11 C13 1.526(4) . ?
C11 C12 1.532(5) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.534(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N1 1.511(4) . ?
C14 C16 1.524(4) . ?
C14 C15 1.537(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O2 1.243(3) . ?
C17 O1 1.265(3) . ?
C17 C18 1.535(4) . ?
C18 N5 1.486(4) . ?
C18 C19 1.532(4) . ?
C18 H18A 1.0000 . ?
C19 C20 1.518(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.377(4) . ?
C20 C21 1.381(4) . ?
C21 C22 1.382(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.371(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 N6 1.108(5) . ?
C26 C27 1.440(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N7 1.118(6) . ?
C28 C29 1.440(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Cl1 O4 1.399(3) . ?
Cl1 O6 1.404(3) . ?
Cl1 O5 1.416(3) . ?
Cl1 O3 1.440(3) . ?
N1 Ni1 2.181(2) . ?
N1 H1C 0.9300 . ?
N2 Ni1 2.122(2) . ?
N2 H2C 0.9300 . ?
N3 Ni1 2.212(2) . ?
N3 H3B 0.9300 . ?
N4 Ni1 2.119(2) . ?
N4 H4D 0.9300 . ?
N5 Ni1 2.145(2) . ?
N5 H5C 0.9200 . ?
N5 H5D 0.9200 . ?
Ni1 O1 2.0558(18) . ?
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
N5 H5C O3 0.92 2.17 3.060(4) 163.8 2_646
N4 H4D O2 0.93 2.10 3.001(3) 162.3 2_757
N3 H3B O3 0.93 2.25 3.154(4) 163.5 2_646
N2 H2C O2 0.93 1.99 2.872(3) 157.4 2_757
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -59.1(3) . . . . ?
N2 C3 C5 C6 74.3(4) . . . . ?
C4 C3 C5 C6 -160.4(3) . . . . ?
C3 C5 C6 N3 -63.9(4) . . . . ?
C3 C5 C6 C8 55.4(4) . . . . ?
C3 C5 C6 C7 173.5(3) . . . . ?
N3 C9 C10 N4 -60.1(3) . . . . ?
N4 C11 C13 C14 71.4(3) . . . . ?
C12 C11 C13 C14 -166.7(3) . . . . ?
C11 C13 C14 N1 -65.1(3) . . . . ?
C11 C13 C14 C16 55.3(3) . . . . ?
C11 C13 C14 C15 173.4(3) . . . . ?
O2 C17 C18 N5 165.6(2) . . . . ?
O1 C17 C18 N5 -15.8(3) . . . . ?
O2 C17 C18 C19 39.2(4) . . . . ?
O1 C17 C18 C19 -142.2(2) . . . . ?
N5 C18 C19 C20 68.4(3) . . . . ?
C17 C18 C19 C20 -166.8(2) . . . . ?
C18 C19 C20 C25 -124.6(3) . . . . ?
C18 C19 C20 C21 57.8(4) . . . . ?
C25 C20 C21 C22 -1.1(5) . . . . ?
C19 C20 C21 C22 176.6(4) . . . . ?
C20 C21 C22 C23 0.2(6) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C21 C20 C25 C24 1.3(6) . . . . ?
C19 C20 C25 C24 -176.4(3) . . . . ?
C23 C24 C25 C20 -0.6(6) . . . . ?
C2 C1 N1 C14 168.3(2) . . . . ?
C2 C1 N1 Ni1 34.1(3) . . . . ?
C16 C14 N1 C1 162.4(2) . . . . ?
C13 C14 N1 C1 -76.0(3) . . . . ?
C15 C14 N1 C1 43.6(3) . . . . ?
C16 C14 N1 Ni1 -73.1(3) . . . . ?
C13 C14 N1 Ni1 48.4(3) . . . . ?
C15 C14 N1 Ni1 168.1(2) . . . . ?
C1 C2 N2 C3 174.2(2) . . . . ?
C1 C2 N2 Ni1 48.8(2) . . . . ?
C5 C3 N2 C2 177.2(2) . . . . ?
C4 C3 N2 C2 54.3(3) . . . . ?
C5 C3 N2 Ni1 -64.7(3) . . . . ?
C4 C3 N2 Ni1 172.4(2) . . . . ?
C10 C9 N3 C6 169.9(2) . . . . ?
C10 C9 N3 Ni1 36.7(3) . . . . ?
C8 C6 N3 C9 162.2(2) . . . . ?
C5 C6 N3 C9 -76.2(3) . . . . ?
C7 C6 N3 C9 44.3(3) . . . . ?
C8 C6 N3 Ni1 -73.1(3) . . . . ?
C5 C6 N3 Ni1 48.5(3) . . . . ?
C7 C6 N3 Ni1 169.0(2) . . . . ?
C9 C10 N4 C11 -179.2(2) . . . . ?
C9 C10 N4 Ni1 48.8(2) . . . . ?
C13 C11 N4 C10 177.1(2) . . . . ?
C12 C11 N4 C10 56.6(3) . . . . ?
C13 C11 N4 Ni1 -58.9(3) . . . . ?
C12 C11 N4 Ni1 -179.40(19) . . . . ?
C19 C18 N5 Ni1 153.81(19) . . . . ?
C17 C18 N5 Ni1 28.2(3) . . . . ?
C10 N4 Ni1 O1 112.0(15) . . . . ?
C11 N4 Ni1 O1 -14.9(16) . . . . ?
C10 N4 Ni1 N2 -109.83(17) . . . . ?
C11 N4 Ni1 N2 123.27(19) . . . . ?
C10 N4 Ni1 N5 67.90(17) . . . . ?
C11 N4 Ni1 N5 -59.0(2) . . . . ?
C10 N4 Ni1 N1 165.81(17) . . . . ?
C11 N4 Ni1 N1 38.91(19) . . . . ?
C10 N4 Ni1 N3 -21.80(17) . . . . ?
C11 N4 Ni1 N3 -148.7(2) . . . . ?
C2 N2 Ni1 O1 67.03(16) . . . . ?
C3 N2 Ni1 O1 -55.95(18) . . . . ?
C2 N2 Ni1 N4 -110.76(16) . . . . ?
C3 N2 Ni1 N4 126.26(18) . . . . ?
C2 N2 Ni1 N5 76.4(3) . . . . ?
C3 N2 Ni1 N5 -46.6(4) . . . . ?
C2 N2 Ni1 N1 -22.75(16) . . . . ?
C3 N2 Ni1 N1 -145.74(19) . . . . ?
C2 N2 Ni1 N3 166.71(17) . . . . ?
C3 N2 Ni1 N3 43.73(19) . . . . ?
C18 N5 Ni1 O1 -24.62(17) . . . . ?
C18 N5 Ni1 N4 153.04(17) . . . . ?
C18 N5 Ni1 N2 -34.1(4) . . . . ?
C18 N5 Ni1 N1 62.87(18) . . . . ?
C18 N5 Ni1 N3 -124.17(18) . . . . ?
C1 N1 Ni1 O1 -89.52(16) . . . . ?
C14 N1 Ni1 O1 142.7(2) . . . . ?
C1 N1 Ni1 N4 93.13(17) . . . . ?
C14 N1 Ni1 N4 -34.6(2) . . . . ?
C1 N1 Ni1 N2 -5.67(16) . . . . ?
C14 N1 Ni1 N2 -133.4(2) . . . . ?
C1 N1 Ni1 N5 -167.43(16) . . . . ?
C14 N1 Ni1 N5 64.8(2) . . . . ?
C1 N1 Ni1 N3 51.2(5) . . . . ?
C14 N1 Ni1 N3 -76.6(5) . . . . ?
C9 N3 Ni1 O1 174.54(16) . . . . ?
C6 N3 Ni1 O1 46.0(2) . . . . ?
C9 N3 Ni1 N4 -7.86(16) . . . . ?
C6 N3 Ni1 N4 -136.5(2) . . . . ?
C9 N3 Ni1 N2 90.97(17) . . . . ?
C6 N3 Ni1 N2 -37.6(2) . . . . ?
C9 N3 Ni1 N5 -107.33(17) . . . . ?
C6 N3 Ni1 N5 124.1(2) . . . . ?
C9 N3 Ni1 N1 34.5(5) . . . . ?
C6 N3 Ni1 N1 -94.1(5) . . . . ?
O2 C17 O1 Ni1 172.0(2) . . . . ?
C18 C17 O1 Ni1 -6.4(3) . . . . ?
N4 Ni1 O1 C17 -26.5(16) . . . . ?
N2 Ni1 O1 C17 -164.9(2) . . . . ?
N5 Ni1 O1 C17 18.04(19) . . . . ?
N1 Ni1 O1 C17 -80.29(19) . . . . ?
N3 Ni1 O1 C17 106.95(19) . . . . ?
