#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/25/4312523.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_4312523
loop_
_publ_author_name
'Magdalena M. Makowska-Grzyska'
'Ewa Szajna'
'Crystal Shipley'
'Atta M. Arif'
'Michael H. Mitchell'
'Jason A. Halfen'
'Lisa M. Berreau'
_publ_section_title
;
 First Row Divalent Transition Metal Complexes of Aryl-Appended
 Tris((pyridyl)methyl)amine Ligands: Syntheses, Structures,
 Electrochemistry, and Hydroxamate Binding Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7472
_journal_page_last               7488
_journal_paper_doi               10.1021/ic034810y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C35 H34.5 Cl N6.5 Ni O6'
_chemical_formula_weight         736.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 103.6499(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5773(3)
_cell_length_b                   19.4711(5)
_cell_length_c                   24.8678(5)
_cell_measurement_reflns_used    7174
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     6859.0(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13465
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.8728
_exptl_absorpt_correction_T_min  0.8177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7788
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+9.0176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                5921
_reflns_number_total             7788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034810ysi20030712_122956_10.cif
_cod_data_source_block           usu080(9)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C35 H34.50 Cl N6.50 Ni O6'
_cod_database_code               4312523
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.230990(18) 0.079724(14) 0.296634(11) 0.02488(9) Uani 1 1 d . . .
Cl1 Cl 0.65279(4) 0.16568(3) 0.11465(3) 0.04416(16) Uani 1 1 d . . .
O1 O 0.27263(10) 0.13609(7) 0.36512(6) 0.0262(3) Uani 1 1 d . . .
O2 O 0.21564(10) 0.17279(7) 0.25968(6) 0.0275(3) Uani 1 1 d . . .
O3 O 0.61020(17) 0.09919(11) 0.11002(10) 0.0717(6) Uani 1 1 d . . .
O4 O 0.64228(18) 0.19719(12) 0.16519(9) 0.0720(7) Uani 1 1 d . . .
O5 O 0.75033(13) 0.16044(15) 0.11661(9) 0.0777(8) Uani 1 1 d . . .
O6 O 0.60753(15) 0.20663(11) 0.06806(9) 0.0653(6) Uani 1 1 d . . .
N1 N 0.25494(13) -0.01289(9) 0.33720(8) 0.0308(4) Uani 1 1 d . . .
N2 N 0.17836(13) 0.01380(10) 0.23067(7) 0.0309(4) Uani 1 1 d . . .
N3 N 0.07492(12) 0.08923(9) 0.28379(7) 0.0272(4) Uani 1 1 d . . .
N4 N 0.35661(13) 0.07930(9) 0.25779(8) 0.0307(4) Uani 1 1 d . . .
N5 N 0.23525(12) 0.22029(10) 0.30223(7) 0.0266(4) Uani 1 1 d . . .
C1 C 0.31084(17) -0.02342(13) 0.38792(10) 0.0364(5) Uani 1 1 d . . .
C2 C 0.3228(2) -0.08775(14) 0.41167(12) 0.0451(6) Uani 1 1 d . . .
C3 C 0.2755(2) -0.14289(14) 0.38297(13) 0.0488(7) Uani 1 1 d . . .
C4 C 0.21875(19) -0.13252(13) 0.33095(12) 0.0427(6) Uani 1 1 d . . .
C5 C 0.20956(16) -0.06639(11) 0.30887(10) 0.0328(5) Uani 1 1 d . . .
C6 C 0.14540(18) -0.04964(13) 0.25364(11) 0.0363(5) Uani 1 1 d . . .
C7 C 0.09943(17) 0.05099(14) 0.19483(10) 0.0358(5) Uani 1 1 d . . .
C8 C 0.03844(15) 0.08483(12) 0.22859(9) 0.0303(5) Uani 1 1 d . . .
C9 C -0.04833(16) 0.11235(13) 0.20298(10) 0.0357(5) Uani 1 1 d . . .
C10 C -0.09720(17) 0.14981(14) 0.23440(10) 0.0374(5) Uani 1 1 d . . .
C11 C -0.06078(16) 0.15479(13) 0.29064(10) 0.0343(5) Uani 1 1 d . . .
C12 C 0.02441(14) 0.12263(11) 0.31478(9) 0.0280(5) Uani 1 1 d . . .
C13 C 0.06010(14) 0.12229(12) 0.37576(9) 0.0285(5) Uani 1 1 d . . .
C14 C 0.04821(17) 0.17971(13) 0.40671(10) 0.0355(5) Uani 1 1 d . . .
C15 C 0.07930(19) 0.17908(14) 0.46396(10) 0.0425(6) Uani 1 1 d . . .
C16 C 0.12176(19) 0.12134(15) 0.49082(10) 0.0433(6) Uani 1 1 d . . .
C17 C 0.13242(18) 0.06350(14) 0.46031(10) 0.0376(5) Uani 1 1 d . . .
C18 C 0.10183(16) 0.06388(13) 0.40308(9) 0.0314(5) Uani 1 1 d . . .
C19 C 0.25362(19) -0.00359(13) 0.20166(12) 0.0390(6) Uani 1 1 d . . .
C20 C 0.32343(16) 0.05451(12) 0.20629(10) 0.0340(5) Uani 1 1 d . . .
C21 C 0.35180(18) 0.07900(14) 0.16038(11) 0.0403(6) Uani 1 1 d . . .
C22 C 0.41706(18) 0.13165(14) 0.16788(12) 0.0442(6) Uani 1 1 d . . .
C23 C 0.45238(17) 0.15715(13) 0.22015(11) 0.0384(6) Uani 1 1 d . . .
C24 C 0.42250(15) 0.12943(11) 0.26506(10) 0.0324(5) Uani 1 1 d . . .
C25 C 0.46624(15) 0.15121(12) 0.32247(10) 0.0343(5) Uani 1 1 d . . .
C26 C 0.48762(16) 0.10257(14) 0.36469(11) 0.0386(6) Uani 1 1 d . . .
C27 C 0.53431(19) 0.12172(16) 0.41755(12) 0.0477(7) Uani 1 1 d . . .
C28 C 0.5607(2) 0.18936(17) 0.42930(13) 0.0520(7) Uani 1 1 d . . .
C29 C 0.5396(2) 0.23788(16) 0.38792(13) 0.0526(7) Uani 1 1 d . . .
C30 C 0.49228(18) 0.21948(14) 0.33457(12) 0.0432(6) Uani 1 1 d . . .
C31 C 0.26556(14) 0.19983(11) 0.35360(8) 0.0259(4) Uani 1 1 d . . .
C32 C 0.2902(2) 0.25334(13) 0.39759(10) 0.0362(5) Uani 1 1 d . . .
N6 N 0.9022(6) 0.0513(4) 0.0704(3) 0.097(2) Uiso 0.50 1 d PD A -1
C33 C 0.8326(5) 0.0667(4) 0.0419(3) 0.075(2) Uiso 0.50 1 d PD A -1
C34 C 0.7398(11) 0.0811(4) 0.0024(8) 0.102(3) Uiso 0.50 1 d PD A -1
H34A H 0.6905 0.0857 0.0230 0.154 Uiso 0.50 1 calc PR A -1
H34B H 0.7238 0.0433 -0.0241 0.154 Uiso 0.50 1 calc PR A -1
H34C H 0.7443 0.1239 -0.0175 0.154 Uiso 0.50 1 calc PR A -1
N7 N 1.2124(7) 0.1226(5) -0.0125(5) 0.148(4) Uiso 0.50 1 d PD B -2
C35 C 1.1439(7) 0.1097(5) -0.0006(4) 0.094(3) Uiso 0.50 1 d PD B -2
C36 C 1.0578(8) 0.0929(6) 0.0167(6) 0.099(3) Uiso 0.50 1 d PD B -2
H36A H 1.0703 0.0553 0.0436 0.148 Uiso 0.50 1 calc PR B -2
H36B H 1.0087 0.0789 -0.0156 0.148 Uiso 0.50 1 calc PR B -2
H36C H 1.0362 0.1334 0.0338 0.148 Uiso 0.50 1 calc PR B -2
N8 N 0.9713(9) 0.0632(6) 0.0658(5) 0.140(3) Uiso 0.50 1 d PD C -3
C37 C 1.0177(10) 0.0828(7) 0.0382(6) 0.131(4) Uiso 0.50 1 d PD C -3
C38 C 1.0709(11) 0.1062(8) -0.0045(5) 0.132(5) Uiso 0.50 1 d PD C -3
H38A H 1.0581 0.0744 -0.0359 0.197 Uiso 0.50 1 calc PR C -3
H38B H 1.1388 0.1069 0.0124 0.197 Uiso 0.50 1 calc PR C -3
H38C H 1.0500 0.1524 -0.0175 0.197 Uiso 0.50 1 calc PR C -3
H1 H 0.3437(18) 0.0166(14) 0.4067(10) 0.040(7) Uiso 1 1 d . . .
H2 H 0.365(2) -0.0923(15) 0.4482(13) 0.060(9) Uiso 1 1 d . . .
H3 H 0.285(2) -0.1877(17) 0.3987(12) 0.065(9) Uiso 1 1 d . . .
H4 H 0.185(2) -0.1671(15) 0.3093(11) 0.049(8) Uiso 1 1 d . . .
H5N H 0.2399(17) 0.2638(14) 0.2918(10) 0.035(7) Uiso 1 1 d . . .
H6A H 0.0810(18) -0.0404(13) 0.2592(10) 0.038(7) Uiso 1 1 d . . .
H6B H 0.1398(18) -0.0870(14) 0.2281(11) 0.042(7) Uiso 1 1 d . . .
H7A H 0.0628(18) 0.0219(13) 0.1662(10) 0.039(7) Uiso 1 1 d . . .
H7B H 0.1252(17) 0.0872(13) 0.1750(10) 0.033(6) Uiso 1 1 d . . .
H9 H -0.0709(18) 0.1069(13) 0.1653(11) 0.039(7) Uiso 1 1 d . . .
H10 H -0.1551(19) 0.1705(13) 0.2184(10) 0.040(7) Uiso 1 1 d . . .
H11 H -0.0949(17) 0.1753(13) 0.3121(10) 0.033(6) Uiso 1 1 d . . .
H13 H 0.0196(18) 0.2179(14) 0.3891(10) 0.040(7) Uiso 1 1 d . . .
H14 H 0.069(2) 0.2200(15) 0.4846(12) 0.056(8) Uiso 1 1 d . . .
H15 H 0.1447(19) 0.1200(14) 0.5301(12) 0.049(8) Uiso 1 1 d . . .
H16 H 0.1584(18) 0.0217(14) 0.4775(10) 0.041(7) Uiso 1 1 d . . .
H17 H 0.1084(17) 0.0242(14) 0.3822(10) 0.038(7) Uiso 1 1 d . . .
H19A H 0.286(2) -0.0456(17) 0.2195(12) 0.055(8) Uiso 1 1 d . . .
H19B H 0.2280(19) -0.0144(14) 0.1637(12) 0.047(7) Uiso 1 1 d . . .
H21 H 0.3233(17) 0.0620(12) 0.1241(10) 0.032(6) Uiso 1 1 d . . .
H22 H 0.439(2) 0.1504(15) 0.1379(12) 0.052(8) Uiso 1 1 d . . .
H23 H 0.4950(17) 0.1928(13) 0.2264(9) 0.031(6) Uiso 1 1 d . . .
H26 H 0.4720(16) 0.0554(13) 0.3553(9) 0.032(6) Uiso 1 1 d . . .
H27 H 0.547(2) 0.0888(16) 0.4459(13) 0.058(9) Uiso 1 1 d . . .
H28 H 0.593(2) 0.2032(15) 0.4655(12) 0.055(8) Uiso 1 1 d . . .
H29 H 0.558(2) 0.2849(17) 0.3947(12) 0.059(9) Uiso 1 1 d . . .
H30 H 0.4776(19) 0.2529(15) 0.3058(11) 0.050(8) Uiso 1 1 d . . .
H32A H 0.356(2) 0.2476(14) 0.4160(11) 0.043(7) Uiso 1 1 d . . .
H32B H 0.2788(19) 0.3007(16) 0.3809(11) 0.052(8) Uiso 1 1 d . . .
H32C H 0.2517(19) 0.2464(15) 0.4241(12) 0.054(8) 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'
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
O1 Ni1 O2 82.75(6) . . ?
O1 Ni1 N1 94.67(7) . . ?
O2 Ni1 N1 176.30(7) . . ?
O1 Ni1 N2 173.01(6) . . ?
O2 Ni1 N2 102.36(7) . . ?
N1 Ni1 N2 80.45(7) . . ?
O1 Ni1 N3 99.85(6) . . ?
O2 Ni1 N3 81.99(6) . . ?
N1 Ni1 N3 101.10(7) . . ?
N2 Ni1 N3 76.37(7) . . ?
O1 Ni1 N4 104.62(6) . . ?
O2 Ni1 N4 79.80(6) . . ?
N1 Ni1 N4 98.37(7) . . ?
N2 Ni1 N4 81.16(7) . . ?
N3 Ni1 N4 147.19(7) . . ?
O5 Cl1 O3 110.58(16) . . ?
O5 Cl1 O6 109.59(14) . . ?
O3 Cl1 O6 109.32(14) . . ?
O5 Cl1 O4 108.29(15) . . ?
O3 Cl1 O4 108.84(14) . . ?
O6 Cl1 O4 110.21(14) . . ?
C31 O1 Ni1 110.61(13) . . ?
N5 O2 Ni1 105.72(11) . . ?
C5 N1 C1 119.2(2) . . ?
C5 N1 Ni1 114.71(15) . . ?
C1 N1 Ni1 126.07(16) . . ?
C7 N2 C19 112.31(19) . . ?
C7 N2 C6 111.38(18) . . ?
C19 N2 C6 109.83(18) . . ?
C7 N2 Ni1 105.33(14) . . ?
C19 N2 Ni1 110.23(14) . . ?
C6 N2 Ni1 107.57(14) . . ?
C12 N3 C8 118.19(18) . . ?
C12 N3 Ni1 129.28(14) . . ?
C8 N3 Ni1 106.48(13) . . ?
C20 N4 C24 118.06(19) . . ?
C20 N4 Ni1 105.18(13) . . ?
C24 N4 Ni1 124.16(14) . . ?
C31 N5 O2 120.22(18) . . ?
C31 N5 H5N 122.7(16) . . ?
O2 N5 H5N 115.4(15) . . ?
N1 C1 C2 121.8(3) . . ?
N1 C1 H1 116.6(15) . . ?
C2 C1 H1 121.6(15) . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 118.0(18) . . ?
C3 C2 H2 122.8(18) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 121.3(19) . . ?
C2 C3 H3 119.4(19) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 124.0(18) . . ?
C5 C4 H4 116.9(18) . . ?
N1 C5 C4 121.4(2) . . ?
N1 C5 C6 115.8(2) . . ?
C4 C5 C6 122.8(2) . . ?
N2 C6 C5 110.07(19) . . ?
N2 C6 H6A 107.6(15) . . ?
C5 C6 H6A 108.4(14) . . ?
N2 C6 H6B 111.2(15) . . ?
C5 C6 H6B 112.2(16) . . ?
H6A C6 H6B 107(2) . . ?
N2 C7 C8 110.93(18) . . ?
N2 C7 H7A 112.0(15) . . ?
C8 C7 H7A 111.7(15) . . ?
N2 C7 H7B 108.6(14) . . ?
C8 C7 H7B 108.1(14) . . ?
H7A C7 H7B 105(2) . . ?
N3 C8 C9 122.7(2) . . ?
N3 C8 C7 116.72(19) . . ?
C9 C8 C7 120.5(2) . . ?
C8 C9 C10 118.8(2) . . ?
C8 C9 H9 119.4(16) . . ?
C10 C9 H9 121.8(16) . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 119.7(15) . . ?
C9 C10 H10 121.3(15) . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 119.8(15) . . ?
C12 C11 H11 120.2(15) . . ?
N3 C12 C11 121.4(2) . . ?
N3 C12 C13 118.30(18) . . ?
C11 C12 C13 120.30(19) . . ?
C18 C13 C14 119.0(2) . . ?
C18 C13 C12 120.8(2) . . ?
C14 C13 C12 120.2(2) . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H13 120.1(16) . . ?
C13 C14 H13 119.4(16) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H14 121.0(17) . . ?
C14 C15 H14 118.6(17) . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H15 121.8(17) . . ?
C17 C16 H15 118.7(17) . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H16 122.1(15) . . ?
C18 C17 H16 117.5(15) . . ?
C17 C18 C13 120.2(2) . . ?
C17 C18 H17 120.5(15) . . ?
C13 C18 H17 119.2(15) . . ?
N2 C19 C20 110.73(19) . . ?
N2 C19 H19A 107.2(16) . . ?
C20 C19 H19A 110.2(17) . . ?
N2 C19 H19B 111.7(16) . . ?
C20 C19 H19B 109.9(16) . . ?
H19A C19 H19B 107(2) . . ?
N4 C20 C21 123.3(2) . . ?
N4 C20 C19 115.2(2) . . ?
C21 C20 C19 121.5(2) . . ?
C22 C21 C20 118.3(3) . . ?
C22 C21 H21 121.0(14) . . ?
C20 C21 H21 120.6(15) . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 118.9(17) . . ?
C21 C22 H22 121.9(17) . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 121.4(15) . . ?
C24 C23 H23 118.7(15) . . ?
N4 C24 C23 121.1(2) . . ?
N4 C24 C25 117.8(2) . . ?
C23 C24 C25 121.0(2) . . ?
C26 C25 C30 118.9(2) . . ?
C26 C25 C24 120.0(2) . . ?
C30 C25 C24 120.9(2) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 121.6(14) . . ?
C25 C26 H26 117.9(14) . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7(19) . . ?
C28 C27 H27 119.8(19) . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 119.2(18) . . ?
C27 C28 H28 121.3(18) . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 121.3(18) . . ?
C30 C29 H29 118.1(18) . . ?
C29 C30 C25 120.0(3) . . ?
C29 C30 H30 120.8(17) . . ?
C25 C30 H30 119.2(17) . . ?
O1 C31 N5 120.43(19) . . ?
O1 C31 C32 121.56(19) . . ?
N5 C31 C32 118.0(2) . . ?
C31 C32 H32A 107.9(16) . . ?
C31 C32 H32B 110.4(16) . . ?
H32A C32 H32B 110(2) . . ?
C31 C32 H32C 108.9(17) . . ?
H32A C32 H32C 109(2) . . ?
H32B C32 H32C 110(2) . . ?
N6 C33 C34 175.3(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C36 178.0(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 C38 173.3(15) . . ?
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
Ni1 O1 1.9964(14) . ?
Ni1 O2 2.0203(15) . ?
Ni1 N1 2.0555(18) . ?
Ni1 N2 2.0815(18) . ?
Ni1 N3 2.2292(17) . ?
Ni1 N4 2.2630(17) . ?
Cl1 O5 1.415(2) . ?
Cl1 O3 1.429(2) . ?
Cl1 O6 1.4326(19) . ?
Cl1 O4 1.439(2) . ?
O1 C31 1.272(2) . ?
O2 N5 1.384(2) . ?
N1 C5 1.341(3) . ?
N1 C1 1.346(3) . ?
N2 C7 1.469(3) . ?
N2 C19 1.487(3) . ?
N2 C6 1.488(3) . ?
N3 C12 1.351(3) . ?
N3 C8 1.353(3) . ?
N4 C20 1.347(3) . ?
N4 C24 1.351(3) . ?
N5 C31 1.311(3) . ?
N5 H5N 0.89(3) . ?
C1 C2 1.378(3) . ?
C1 H1 0.97(3) . ?
C2 C3 1.380(4) . ?
C2 H2 0.98(3) . ?
C3 C4 1.376(4) . ?
C3 H3 0.95(3) . ?
C4 C5 1.394(3) . ?
C4 H4 0.93(3) . ?
C5 C6 1.504(4) . ?
C6 H6A 1.00(2) . ?
C6 H6B 0.96(3) . ?
C7 C8 1.511(3) . ?
C7 H7A 0.97(3) . ?
C7 H7B 0.98(3) . ?
C8 C9 1.383(3) . ?
C9 C10 1.383(4) . ?
C9 H9 0.92(3) . ?
C10 C11 1.377(3) . ?
C10 H10 0.94(3) . ?
C11 C12 1.394(3) . ?
C11 H11 0.90(2) . ?
C12 C13 1.483(3) . ?
C13 C18 1.389(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.388(3) . ?
C14 H13 0.91(3) . ?
C15 C16 1.378(4) . ?
C15 H14 0.98(3) . ?
C16 C17 1.387(4) . ?
C16 H15 0.96(3) . ?
C17 C18 1.387(3) . ?
C17 H16 0.95(3) . ?
C18 H17 0.95(3) . ?
C19 C20 1.508(3) . ?
C19 H19A 0.99(3) . ?
C19 H19B 0.95(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.381(4) . ?
C21 H21 0.96(2) . ?
C22 C23 1.373(4) . ?
C22 H22 0.95(3) . ?
C23 C24 1.399(3) . ?
C23 H23 0.92(2) . ?
C24 C25 1.482(3) . ?
C25 C26 1.394(3) . ?
C25 C30 1.395(3) . ?
C26 C27 1.381(4) . ?
C26 H26 0.96(3) . ?
C27 C28 1.384(4) . ?
C27 H27 0.94(3) . ?
C28 C29 1.377(4) . ?
C28 H28 0.95(3) . ?
C29 C30 1.390(4) . ?
C29 H29 0.96(3) . ?
C30 H30 0.95(3) . ?
C31 C32 1.492(3) . ?
C32 H32A 0.96(3) . ?
C32 H32B 1.01(3) . ?
C32 H32C 0.97(3) . ?
N6 C33 1.132(8) . ?
C33 C34 1.499(15) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N7 C35 1.135(10) . ?
C35 C36 1.457(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N8 C37 1.136(11) . ?
C37 C38 1.526(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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 H5N O2 0.89(3) 1.99(3) 2.781(2) 146(2) 7
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
O2 Ni1 O1 C31 2.99(13) . . . . ?
N1 Ni1 O1 C31 -179.66(13) . . . . ?
N2 Ni1 O1 C31 -134.3(5) . . . . ?
N3 Ni1 O1 C31 -77.53(14) . . . . ?
N4 Ni1 O1 C31 80.42(14) . . . . ?
O1 Ni1 O2 N5 -4.36(11) . . . . ?
N1 Ni1 O2 N5 -50.1(10) . . . . ?
N2 Ni1 O2 N5 170.79(11) . . . . ?
N3 Ni1 O2 N5 96.71(11) . . . . ?
N4 Ni1 O2 N5 -110.70(12) . . . . ?
O1 Ni1 N1 C5 160.59(15) . . . . ?
O2 Ni1 N1 C5 -154.0(9) . . . . ?
N2 Ni1 N1 C5 -14.37(15) . . . . ?
N3 Ni1 N1 C5 59.58(15) . . . . ?
N4 Ni1 N1 C5 -93.87(15) . . . . ?
O1 Ni1 N1 C1 -19.72(19) . . . . ?
O2 Ni1 N1 C1 25.7(11) . . . . ?
N2 Ni1 N1 C1 165.32(19) . . . . ?
N3 Ni1 N1 C1 -120.73(18) . . . . ?
N4 Ni1 N1 C1 85.82(19) . . . . ?
O1 Ni1 N2 C7 100.4(6) . . . . ?
O2 Ni1 N2 C7 -36.08(14) . . . . ?
N1 Ni1 N2 C7 146.37(14) . . . . ?
N3 Ni1 N2 C7 42.39(13) . . . . ?
N4 Ni1 N2 C7 -113.52(14) . . . . ?
O1 Ni1 N2 C19 -138.3(5) . . . . ?
O2 Ni1 N2 C19 85.29(16) . . . . ?
N1 Ni1 N2 C19 -92.26(16) . . . . ?
N3 Ni1 N2 C19 163.76(17) . . . . ?
N4 Ni1 N2 C19 7.85(16) . . . . ?
O1 Ni1 N2 C6 -18.5(6) . . . . ?
O2 Ni1 N2 C6 -154.98(14) . . . . ?
N1 Ni1 N2 C6 27.48(14) . . . . ?
N3 Ni1 N2 C6 -76.51(14) . . . . ?
N4 Ni1 N2 C6 127.58(15) . . . . ?
O1 Ni1 N3 C12 -1.29(19) . . . . ?
O2 Ni1 N3 C12 -82.44(18) . . . . ?
N1 Ni1 N3 C12 95.50(18) . . . . ?
N2 Ni1 N3 C12 172.70(19) . . . . ?
N4 Ni1 N3 C12 -139.20(17) . . . . ?
O1 Ni1 N3 C8 150.16(14) . . . . ?
O2 Ni1 N3 C8 69.01(14) . . . . ?
N1 Ni1 N3 C8 -113.06(15) . . . . ?
N2 Ni1 N3 C8 -35.85(14) . . . . ?
N4 Ni1 N3 C8 12.2(2) . . . . ?
O1 Ni1 N4 C20 -167.18(14) . . . . ?
O2 Ni1 N4 C20 -87.52(15) . . . . ?
N1 Ni1 N4 C20 95.73(15) . . . . ?
N2 Ni1 N4 C20 16.84(15) . . . . ?
N3 Ni1 N4 C20 -30.2(2) . . . . ?
O1 Ni1 N4 C24 -26.54(19) . . . . ?
O2 Ni1 N4 C24 53.12(18) . . . . ?
N1 Ni1 N4 C24 -123.62(18) . . . . ?
N2 Ni1 N4 C24 157.48(19) . . . . ?
N3 Ni1 N4 C24 110.4(2) . . . . ?
Ni1 O2 N5 C31 5.6(2) . . . . ?
C5 N1 C1 C2 0.0(3) . . . . ?
Ni1 N1 C1 C2 -179.72(17) . . . . ?
N1 C1 C2 C3 -0.7(4) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C1 N1 C5 C4 0.3(3) . . . . ?
Ni1 N1 C5 C4 -179.98(16) . . . . ?
C1 N1 C5 C6 177.5(2) . . . . ?
Ni1 N1 C5 C6 -2.8(2) . . . . ?
C3 C4 C5 N1 0.1(3) . . . . ?
C3 C4 C5 C6 -176.8(2) . . . . ?
C7 N2 C6 C5 -151.02(19) . . . . ?
C19 N2 C6 C5 83.9(2) . . . . ?
Ni1 N2 C6 C5 -36.1(2) . . . . ?
N1 C5 C6 N2 26.6(3) . . . . ?
C4 C5 C6 N2 -156.3(2) . . . . ?
C19 N2 C7 C8 -164.22(19) . . . . ?
C6 N2 C7 C8 72.1(2) . . . . ?
Ni1 N2 C7 C8 -44.2(2) . . . . ?
C12 N3 C8 C9 -0.7(3) . . . . ?
Ni1 N3 C8 C9 -155.90(19) . . . . ?
C12 N3 C8 C7 176.3(2) . . . . ?
Ni1 N3 C8 C7 21.2(2) . . . . ?
N2 C7 C8 N3 14.1(3) . . . . ?
N2 C7 C8 C9 -168.7(2) . . . . ?
N3 C8 C9 C10 4.4(3) . . . . ?
C7 C8 C9 C10 -172.6(2) . . . . ?
C8 C9 C10 C11 -4.1(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C8 N3 C12 C11 -3.1(3) . . . . ?
Ni1 N3 C12 C11 145.53(18) . . . . ?
C8 N3 C12 C13 174.71(19) . . . . ?
Ni1 N3 C12 C13 -36.6(3) . . . . ?
C10 C11 C12 N3 3.3(3) . . . . ?
C10 C11 C12 C13 -174.5(2) . . . . ?
N3 C12 C13 C18 -38.5(3) . . . . ?
C11 C12 C13 C18 139.4(2) . . . . ?
N3 C12 C13 C14 144.5(2) . . . . ?
C11 C12 C13 C14 -37.6(3) . . . . ?
C18 C13 C14 C15 1.3(3) . . . . ?
C12 C13 C14 C15 178.3(2) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C16 C17 C18 C13 0.0(4) . . . . ?
C14 C13 C18 C17 -1.0(3) . . . . ?
C12 C13 C18 C17 -178.1(2) . . . . ?
C7 N2 C19 C20 87.4(3) . . . . ?
C6 N2 C19 C20 -148.1(2) . . . . ?
Ni1 N2 C19 C20 -29.8(3) . . . . ?
C24 N4 C20 C21 -1.6(3) . . . . ?
Ni1 N4 C20 C21 141.9(2) . . . . ?
C24 N4 C20 C19 177.2(2) . . . . ?
Ni1 N4 C20 C19 -39.3(2) . . . . ?
N2 C19 C20 N4 49.2(3) . . . . ?
N2 C19 C20 C21 -132.0(2) . . . . ?
N4 C20 C21 C22 -0.3(4) . . . . ?
C19 C20 C21 C22 -179.0(2) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C20 N4 C24 C23 2.9(3) . . . . ?
Ni1 N4 C24 C23 -133.16(19) . . . . ?
C20 N4 C24 C25 -173.52(19) . . . . ?
Ni1 N4 C24 C25 50.4(3) . . . . ?
C22 C23 C24 N4 -2.4(3) . . . . ?
C22 C23 C24 C25 174.0(2) . . . . ?
N4 C24 C25 C26 38.7(3) . . . . ?
C23 C24 C25 C26 -137.8(2) . . . . ?
N4 C24 C25 C30 -145.6(2) . . . . ?
C23 C24 C25 C30 38.0(3) . . . . ?
C30 C25 C26 C27 -0.3(3) . . . . ?
C24 C25 C26 C27 175.5(2) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C25 -0.4(4) . . . . ?
C26 C25 C30 C29 0.6(4) . . . . ?
C24 C25 C30 C29 -175.2(2) . . . . ?
Ni1 O1 C31 N5 -0.7(2) . . . . ?
Ni1 O1 C31 C32 178.62(17) . . . . ?
O2 N5 C31 O1 -3.6(3) . . . . ?
O2 N5 C31 C32 177.02(18) . . . . ?
