#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/31/2203111.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203111
loop_
_publ_author_name
'You, Zhong-Lu'
'Xiong, Zhong-Duo'
'Liu, Wei-Sheng'
'Tan, Min-Yu'
'Zhu, Hai-Liang'
_publ_section_title
trans-Diazidobis{2-[(3-cyclohexylaminopropylimino)methyl]phenolato}nickel(II)
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m79
_journal_page_last               m81
_journal_paper_doi               10.1107/S1600536803027235
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni (C16 H24 N2 O)2 (N3)2]'
_chemical_formula_moiety         'C32 H48 N10 Ni O2'
_chemical_formula_sum            'C32 H48 N10 Ni O2'
_chemical_formula_weight         663.50
_chemical_name_systematic
;
 Trans-Bis{2-
 [(3-cyclohexylaminopropylimino)methyl]phenolato}diazidonickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                101.291(7)
_cell_angle_beta                 93.077(7)
_cell_angle_gamma                92.768(7)
_cell_formula_units_Z            2
_cell_length_a                   7.911(4)
_cell_length_b                   9.840(5)
_cell_length_c                   21.292(10)
_cell_measurement_reflns_used    2229
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      2.579
_cell_volume                     1620.1(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8609
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_correction_T_min  0.8553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0513P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                3698
_reflns_number_total             5647
_reflns_threshold_expression     I>σ(I)
_cod_data_source_file            su6050.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1620.2(13)
_cod_database_code               2203111
_cod_database_fobs_code          2203111
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ni1 1.0000 0.5000 0.0000 0.03497(16) Uani d S 1 Ni
Ni2 0.5000 0.5000 0.5000 0.03517(16) Uani d S 1 Ni
N1 0.8482(3) 0.5872(2) 0.07145(12) 0.0363(6) Uani d . 1 N
N2 0.7128(3) 0.7858(2) -0.04662(12) 0.0450(7) Uani d . 1 N
H2A 0.6009 0.7762 -0.0578 0.054 Uiso d R 1 H
H2B 0.7547 0.7013 -0.0559 0.054 Uiso d R 1 H
N3 0.8769(4) 0.2990(3) 0.00270(14) 0.0530(7) Uani d . 1 N
N4 0.7682(4) 0.2736(3) 0.03464(14) 0.0465(7) Uani d . 1 N
N5 0.6622(4) 0.2450(3) 0.06682(16) 0.0693(9) Uani d . 1 N
N6 0.3250(3) 0.4060(2) 0.42688(12) 0.0372(6) Uani d . 1 N
N7 0.1915(3) 0.1923(2) 0.54319(11) 0.0372(6) Uani d . 1 N
H7A 0.0805 0.2042 0.5479 0.045 Uiso d R 1 H
H7B 0.2476 0.2755 0.5569 0.045 Uiso d R 1 H
N8 0.6275(3) 0.3091(3) 0.49020(13) 0.0491(7) Uani d . 1 N
N9 0.7331(3) 0.2781(2) 0.52448(13) 0.0400(6) Uani d . 1 N
N10 0.8368(3) 0.2429(3) 0.55857(15) 0.0596(8) Uani d . 1 N
O1 1.1754(2) 0.4729(2) 0.06946(9) 0.0420(5) Uani d . 1 O
O2 0.6451(2) 0.55699(19) 0.43151(9) 0.0411(5) Uani d . 1 O
C1 0.8921(4) 0.6120(3) 0.13151(15) 0.0418(8) Uani d . 1 C
H1 0.8071 0.6401 0.1588 0.050 Uiso d R 1 H
C2 1.0562(4) 0.6015(3) 0.16217(14) 0.0386(7) Uani d . 1 C
C3 1.1895(4) 0.5343(3) 0.12995(14) 0.0380(7) Uani d . 1 C
C4 1.3413(4) 0.5290(3) 0.16712(15) 0.0454(8) Uani d . 1 C
H4 1.4314 0.4841 0.1477 0.054 Uiso d R 1 H
C5 1.3592(5) 0.5881(3) 0.23123(17) 0.0526(9) Uani d . 1 C
H5 1.4624 0.5854 0.2539 0.063 Uiso d R 1 H
C6 1.2281(5) 0.6519(3) 0.26257(17) 0.0578(10) Uani d . 1 C
H6 1.2407 0.6906 0.3062 0.069 Uiso d R 1 H
C7 1.0786(4) 0.6565(3) 0.22812(15) 0.0494(8) Uani d . 1 C
H7 0.9884 0.6977 0.2492 0.059 Uiso d R 1 H
C8 0.6693(4) 0.6094(3) 0.05568(16) 0.0466(8) Uani d . 1 C
H8A 0.5987 0.5685 0.0838 0.056 Uiso d R 1 H
H8B 0.6379 0.5620 0.0119 0.056 Uiso d R 1 H
C9 0.6348(4) 0.7615(3) 0.06245(16) 0.0523(9) Uani d . 1 C
H9A 0.5159 0.7682 0.0505 0.063 Uiso d R 1 H
H9B 0.6543 0.8058 0.1073 0.063 Uiso d R 1 H
C10 0.7390(4) 0.8418(3) 0.02347(15) 0.0478(8) Uani d . 1 C
H10A 0.7099 0.9380 0.0324 0.057 Uiso d R 1 H
H10B 0.8580 0.8393 0.0365 0.057 Uiso d R 1 H
C11 0.7957(5) 0.8784(4) -0.08660(17) 0.0581(10) Uani d . 1 C
H11A 0.8816 0.9351 -0.0585 0.080 Uiso d R 1 H
C12 0.6726(4) 0.9761(3) -0.10424(18) 0.0576(10) Uani d . 1 C
H12A 0.6334 1.0327 -0.0658 0.069 Uiso d R 1 H
H12B 0.5755 0.9218 -0.1278 0.069 Uiso d R 1 H
C13 0.7499(5) 1.0698(4) -0.1456(2) 0.0753(12) Uani d . 1 C
H13A 0.6602 1.1190 -0.1624 0.090 Uiso d R 1 H
H13B 0.8289 1.1383 -0.1188 0.090 Uiso d R 1 H
C14 0.8383(5) 0.9966(4) -0.1991(2) 0.0754(12) Uani d . 1 C
H14A 0.8989 1.0638 -0.2187 0.090 Uiso d R 1 H
H14B 0.7556 0.9442 -0.2311 0.090 Uiso d R 1 H
C15 0.9618(5) 0.8990(4) -0.1790(2) 0.0698(11) Uani d . 1 C
H15A 1.0577 0.9528 -0.1543 0.084 Uiso d R 1 H
H15B 1.0040 0.8432 -0.2170 0.084 Uiso d R 1 H
C16 0.8837(5) 0.8034(4) -0.1396(2) 0.0766(13) Uani d . 1 C
H16A 0.8027 0.7370 -0.1666 0.092 Uiso d R 1 H
H16B 0.9720 0.7520 -0.1233 0.092 Uiso d R 1 H
C17 0.3594(4) 0.3740(3) 0.36897(15) 0.0413(8) Uani d . 1 C
H17 0.2693 0.3355 0.3401 0.050 Uiso d R 1 H
C18 0.5208(4) 0.3899(3) 0.34174(14) 0.0380(7) Uani d . 1 C
C19 0.5398(4) 0.3185(3) 0.27929(15) 0.0487(8) Uani d . 1 C
H19 0.4487 0.2618 0.2579 0.058 Uiso d R 1 H
C20 0.6838(5) 0.3275(3) 0.24805(17) 0.0569(9) Uani d . 1 C
H20 0.6918 0.2775 0.2066 0.068 Uiso d R 1 H
C21 0.8178(4) 0.4130(3) 0.27967(17) 0.0533(9) Uani d . 1 C
H21 0.9184 0.4201 0.2596 0.064 Uiso d R 1 H
C22 0.8041(4) 0.4879(3) 0.34064(16) 0.0440(8) Uani d . 1 C
H22 0.8958 0.5461 0.3606 0.053 Uiso d R 1 H
C23 0.6564(4) 0.4800(3) 0.37401(15) 0.0381(7) Uani d . 1 C
C24 0.1482(4) 0.3738(3) 0.44084(16) 0.0445(8) Uani d . 1 C
H24A 0.0715 0.4113 0.4124 0.053 Uiso d R 1 H
H24B 0.1300 0.4184 0.4846 0.053 Uiso d R 1 H
C25 0.1081(4) 0.2188(3) 0.43234(15) 0.0471(8) Uani d . 1 C
H25A -0.0094 0.2039 0.4415 0.057 Uiso d R 1 H
H25B 0.1190 0.1765 0.3877 0.057 Uiso d R 1 H
C26 0.2170(4) 0.1448(3) 0.47383(14) 0.0420(8) Uani d . 1 C
H26A 0.1893 0.0457 0.4617 0.050 Uiso d R 1 H
H26B 0.3353 0.1615 0.4663 0.050 Uiso d R 1 H
C27 0.2506(4) 0.0970(3) 0.58603(15) 0.0383(7) Uani d . 1 C
H27A 0.2176 0.0033 0.5649 0.080 Uiso d R 1 H
C28 0.1648(4) 0.1265(4) 0.64761(16) 0.0527(9) Uani d . 1 C
H28A 0.0428 0.1135 0.6390 0.063 Uiso d R 1 H
H28B 0.1916 0.2228 0.6680 0.063 Uiso d R 1 H
C29 0.2228(4) 0.0329(4) 0.69294(17) 0.0586(10) Uani d . 1 C
H29A 0.1708 0.0586 0.7335 0.070 Uiso d R 1 H
H29B 0.1864 -0.0627 0.6744 0.070 Uiso d R 1 H
C30 0.4127(4) 0.0456(3) 0.70445(17) 0.0560(9) Uani d . 1 C
H30A 0.4474 -0.0192 0.7309 0.067 Uiso d R 1 H
H30B 0.4476 0.1387 0.7275 0.067 Uiso d R 1 H
C31 0.4991(4) 0.0163(4) 0.64229(18) 0.0589(10) Uani d . 1 C
H31A 0.4747 -0.0801 0.6216 0.071 Uiso d R 1 H
H31B 0.6208 0.0311 0.6513 0.071 Uiso d R 1 H
C32 0.4408(4) 0.1095(3) 0.59681(16) 0.0508(9) Uani d . 1 C
H32A 0.4764 0.2054 0.6152 0.061 Uiso d R 1 H
H32B 0.4925 0.0839 0.5562 0.061 Uiso d R 1 H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Ni1 O1 2_765 . 180.00(11)
O1 Ni1 N1 2_765 . 91.29(9)
O1 Ni1 N1 . . 88.71(9)
O1 Ni1 N1 2_765 2_765 88.71(9)
O1 Ni1 N1 . 2_765 91.29(9)
N1 Ni1 N1 . 2_765 180.00(10)
O1 Ni1 N3 2_765 . 90.39(10)
O1 Ni1 N3 . . 89.61(10)
N1 Ni1 N3 . . 88.12(10)
N1 Ni1 N3 2_765 . 91.88(10)
O1 Ni1 N3 2_765 2_765 89.61(10)
O1 Ni1 N3 . 2_765 90.39(10)
N1 Ni1 N3 . 2_765 91.88(10)
N1 Ni1 N3 2_765 2_765 88.12(10)
N3 Ni1 N3 . 2_765 180.00(15)
O2 Ni2 O2 . 2_666 180.0
O2 Ni2 N6 . . 88.04(9)
O2 Ni2 N6 2_666 . 91.96(9)
O2 Ni2 N6 . 2_666 91.96(9)
O2 Ni2 N6 2_666 2_666 88.04(9)
N6 Ni2 N6 . 2_666 180.0000(10)
O2 Ni2 N8 . 2_666 90.82(9)
O2 Ni2 N8 2_666 2_666 89.18(9)
N6 Ni2 N8 . 2_666 90.57(10)
N6 Ni2 N8 2_666 2_666 89.43(10)
O2 Ni2 N8 . . 89.18(9)
O2 Ni2 N8 2_666 . 90.82(9)
N6 Ni2 N8 . . 89.43(10)
N6 Ni2 N8 2_666 . 90.57(10)
N8 Ni2 N8 2_666 . 180.0000(10)
C1 N1 C8 . . 114.8(3)
C1 N1 Ni1 . . 124.6(2)
C8 N1 Ni1 . . 120.19(19)
C10 N2 C11 . . 112.9(3)
C10 N2 H2A . . 109.2
C11 N2 H2A . . 108.3
C10 N2 H2B . . 109.4
C11 N2 H2B . . 109.0
H2A N2 H2B . . 107.9
N4 N3 Ni1 . . 128.4(2)
N5 N4 N3 . . 178.1(3)
C17 N6 C24 . . 116.1(3)
C17 N6 Ni2 . . 123.5(2)
C24 N6 Ni2 . . 120.4(2)
C26 N7 C27 . . 115.3(2)
C26 N7 H7A . . 108.6
C27 N7 H7A . . 108.7
C26 N7 H7B . . 108.5
C27 N7 H7B . . 107.9
H7A N7 H7B . . 107.5
N9 N8 Ni2 . . 128.8(2)
N8 N9 N10 . . 178.0(3)
C3 O1 Ni1 . . 128.19(19)
C23 O2 Ni2 . . 123.83(17)
N1 C1 C2 . . 128.3(3)
N1 C1 H1 . . 115.9
C2 C1 H1 . . 115.8
C7 C2 C3 . . 119.6(3)
C7 C2 C1 . . 116.9(3)
C3 C2 C1 . . 123.4(3)
O1 C3 C2 . . 123.3(3)
O1 C3 C4 . . 119.9(3)
C2 C3 C4 . . 116.7(3)
C5 C4 C3 . . 121.7(3)
C5 C4 H4 . . 119.2
C3 C4 H4 . . 119.1
C4 C5 C6 . . 121.3(3)
C4 C5 H5 . . 119.3
C6 C5 H5 . . 119.3
C7 C6 C5 . . 118.3(3)
C7 C6 H6 . . 120.8
C5 C6 H6 . . 120.9
C6 C7 C2 . . 122.3(3)
C6 C7 H7 . . 118.9
C2 C7 H7 . . 118.8
N1 C8 C9 . . 112.9(2)
N1 C8 H8A . . 109.0
C9 C8 H8A . . 109.0
N1 C8 H8B . . 109.1
C9 C8 H8B . . 109.0
H8A C8 H8B . . 107.8
C10 C9 C8 . . 115.8(3)
C10 C9 H9A . . 108.4
C8 C9 H9A . . 108.4
C10 C9 H9B . . 108.3
C8 C9 H9B . . 108.3
H9A C9 H9B . . 107.4
N2 C10 C9 . . 112.7(3)
N2 C10 H10A . . 109.2
C9 C10 H10A . . 109.1
N2 C10 H10B . . 109.0
C9 C10 H10B . . 109.0
H10A C10 H10B . . 107.8
C16 C11 C12 . . 115.2(3)
C16 C11 N2 . . 113.8(3)
C12 C11 N2 . . 109.9(3)
C16 C11 H11A . . 105.8
C12 C11 H11A . . 105.6
N2 C11 H11A . . 105.7
C11 C12 C13 . . 111.7(3)
C11 C12 H12A . . 110.1
C13 C12 H12A . . 109.4
C11 C12 H12B . . 108.1
C13 C12 H12B . . 109.4
H12A C12 H12B . . 108.0
C14 C13 C12 . . 114.2(3)
C14 C13 H13A . . 108.7
C12 C13 H13A . . 108.6
C14 C13 H13B . . 108.7
C12 C13 H13B . . 108.8
H13A C13 H13B . . 107.6
C13 C14 C15 . . 112.6(3)
C13 C14 H14A . . 109.2
C15 C14 H14A . . 109.1
C13 C14 H14B . . 109.0
C15 C14 H14B . . 109.0
H14A C14 H14B . . 107.8
C14 C15 C16 . . 112.8(3)
C14 C15 H15A . . 109.0
C16 C15 H15A . . 109.3
C14 C15 H15B . . 109.0
C16 C15 H15B . . 108.8
H15A C15 H15B . . 107.8
C11 C16 C15 . . 112.2(3)
C11 C16 H16A . . 108.2
C15 C16 H16A . . 109.6
C11 C16 H16B . . 109.8
C15 C16 H16B . . 109.1
H16A C16 H16B . . 107.9
N6 C17 C18 . . 128.2(3)
N6 C17 H17 . . 115.8
C18 C17 H17 . . 116.0
C19 C18 C23 . . 118.7(3)
C19 C18 C17 . . 118.1(3)
C23 C18 C17 . . 123.0(3)
C20 C19 C18 . . 123.6(3)
C20 C19 H19 . . 118.2
C18 C19 H19 . . 118.2
C19 C20 C21 . . 118.0(3)
C19 C20 H20 . . 121.0
C21 C20 H20 . . 121.0
C22 C21 C20 . . 120.6(3)
C22 C21 H21 . . 119.7
C20 C21 H21 . . 119.7
C21 C22 C23 . . 122.4(3)
C21 C22 H22 . . 118.8
C23 C22 H22 . . 118.8
O2 C23 C22 . . 120.8(3)
O2 C23 C18 . . 122.5(3)
C22 C23 C18 . . 116.6(3)
N6 C24 C25 . . 111.8(2)
N6 C24 H24A . . 109.3
C25 C24 H24A . . 109.2
N6 C24 H24B . . 109.2
C25 C24 H24B . . 109.4
H24A C24 H24B . . 107.9
C26 C25 C24 . . 115.6(2)
C26 C25 H25A . . 108.3
C24 C25 H25A . . 108.3
C26 C25 H25B . . 108.5
C24 C25 H25B . . 108.5
H25A C25 H25B . . 107.4
N7 C26 C25 . . 111.8(3)
N7 C26 H26A . . 109.3
C25 C26 H26A . . 109.2
N7 C26 H26B . . 109.3
C25 C26 H26B . . 109.2
H26A C26 H26B . . 107.9
C28 C27 N7 . . 109.7(2)
C28 C27 C32 . . 112.0(3)
N7 C27 C32 . . 110.8(2)
C28 C27 H27A . . 108.0
N7 C27 H27A . . 108.1
C32 C27 H27A . . 108.1
C27 C28 C29 . . 111.5(3)
C27 C28 H28A . . 109.8
C29 C28 H28A . . 109.6
C27 C28 H28B . . 108.6
C29 C28 H28B . . 109.3
H28A C28 H28B . . 108.0
C30 C29 C28 . . 110.7(3)
C30 C29 H29A . . 109.5
C28 C29 H29A . . 109.5
C30 C29 H29B . . 109.5
C28 C29 H29B . . 109.4
H29A C29 H29B . . 108.1
C29 C30 C31 . . 111.4(3)
C29 C30 H30A . . 109.3
C31 C30 H30A . . 109.4
C29 C30 H30B . . 109.3
C31 C30 H30B . . 109.4
H30A C30 H30B . . 108.0
C30 C31 C32 . . 111.7(3)
C30 C31 H31A . . 109.4
C32 C31 H31A . . 109.3
C30 C31 H31B . . 109.2
C32 C31 H31B . . 109.2
H31A C31 H31B . . 108.0
C27 C32 C31 . . 110.4(3)
C27 C32 H32A . . 108.9
C31 C32 H32A . . 109.6
C27 C32 H32B . . 110.0
C31 C32 H32B . . 109.7
H32A C32 H32B . . 108.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 O1 2_765 2.038(2)
Ni1 O1 . 2.038(2)
Ni1 N1 . 2.068(3)
Ni1 N1 2_765 2.068(3)
Ni1 N3 . 2.175(3)
Ni1 N3 2_765 2.175(3)
Ni2 O2 . 2.049(2)
Ni2 O2 2_666 2.049(2)
Ni2 N6 . 2.068(2)
Ni2 N6 2_666 2.068(2)
Ni2 N8 2_666 2.154(3)
Ni2 N8 . 2.154(3)
N1 C1 . 1.280(4)
N1 C8 . 1.473(4)
N2 C10 . 1.486(4)
N2 C11 . 1.513(4)
N2 H2A . 0.9000
N2 H2B . 0.8999
N3 N4 . 1.172(4)
N4 N5 . 1.169(4)
N6 C17 . 1.259(4)
N6 C24 . 1.478(4)
N7 C26 . 1.487(4)
N7 C27 . 1.504(3)
N7 H7A . 0.9000
N7 H7B . 0.9001
N8 N9 . 1.171(3)
N9 N10 . 1.175(3)
O1 C3 . 1.308(3)
O2 C23 . 1.318(3)
C1 C2 . 1.439(4)
C1 H1 . 0.9300
C2 C7 . 1.401(4)
C2 C3 . 1.410(4)
C3 C4 . 1.411(4)
C4 C5 . 1.372(4)
C4 H4 . 0.9300
C5 C6 . 1.374(5)
C5 H5 . 0.9300
C6 C7 . 1.365(4)
C6 H6 . 0.9300
C7 H7 . 0.9301
C8 C9 . 1.516(4)
C8 H8A . 0.9700
C8 H8B . 0.9700
C9 C10 . 1.503(4)
C9 H9A . 0.9700
C9 H9B . 0.9700
C10 H10A . 0.9700
C10 H10B . 0.9700
C11 C16 . 1.453(5)
C11 C12 . 1.485(4)
C11 H11A . 0.9599
C12 C13 . 1.524(4)
C12 H12A . 0.9700
C12 H12B . 0.9700
C13 C14 . 1.455(5)
C13 H13A . 0.9699
C13 H13B . 0.9700
C14 C15 . 1.507(5)
C14 H14A . 0.9701
C14 H14B . 0.9700
C15 C16 . 1.509(4)
C15 H15A . 0.9700
C15 H15B . 0.9699
C16 H16A . 0.9701
C16 H16B . 0.9700
C17 C18 . 1.445(4)
C17 H17 . 0.9300
C18 C19 . 1.396(4)
C18 C23 . 1.414(4)
C19 C20 . 1.357(5)
C19 H19 . 0.9300
C20 C21 . 1.379(4)
C20 H20 . 0.9299
C21 C22 . 1.374(4)
C21 H21 . 0.9300
C22 C23 . 1.407(4)
C22 H22 . 0.9300
C24 C25 . 1.516(4)
C24 H24A . 0.9700
C24 H24B . 0.9700
C25 C26 . 1.511(4)
C25 H25A . 0.9700
C25 H25B . 0.9700
C26 H26A . 0.9700
C26 H26B . 0.9700
C27 C28 . 1.493(4)
C27 C32 . 1.506(4)
C27 H27A . 0.9600
C28 C29 . 1.527(4)
C28 H28A . 0.9700
C28 H28B . 0.9699
C29 C30 . 1.504(4)
C29 H29A . 0.9700
C29 H29B . 0.9699
C30 C31 . 1.506(5)
C30 H30A . 0.9700
C30 H30B . 0.9700
C31 C32 . 1.527(4)
C31 H31A . 0.9701
C31 H31B . 0.9700
C32 H32A . 0.9700
C32 H32B . 0.9699
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2A N5 2_665 0.90 2.08 2.967(4) 170
N2 H2B O1 2_765 0.90 1.80 2.698(3) 175
N7 H7A N10 1_455 0.90 2.00 2.898(4) 177
N7 H7B O2 2_666 0.90 1.78 2.673(3) 169
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_site_symmetry_1
_geom_torsion
O1 Ni1 N1 C1 2_765 -174.7(2)
O1 Ni1 N1 C1 . 5.3(2)
N1 Ni1 N1 C1 2_765 -2E1(10)
N3 Ni1 N1 C1 . 94.9(2)
N3 Ni1 N1 C1 2_765 -85.1(2)
O1 Ni1 N1 C8 2_765 13.0(2)
O1 Ni1 N1 C8 . -167.0(2)
N1 Ni1 N1 C8 2_765 17E1(10)
N3 Ni1 N1 C8 . -77.4(2)
N3 Ni1 N1 C8 2_765 102.6(2)
O1 Ni1 N3 N4 2_765 -90.0(3)
O1 Ni1 N3 N4 . 90.0(3)
N1 Ni1 N3 N4 . 1.2(3)
N1 Ni1 N3 N4 2_765 -178.8(3)
N3 Ni1 N3 N4 2_765 -16E1(10)
Ni1 N3 N4 N5 . -137(11)
O2 Ni2 N6 C17 . 18.6(2)
O2 Ni2 N6 C17 2_666 -161.4(2)
N6 Ni2 N6 C17 2_666 -15E1(10)
N8 Ni2 N6 C17 2_666 109.4(2)
N8 Ni2 N6 C17 . -70.6(2)
O2 Ni2 N6 C24 . -160.8(2)
O2 Ni2 N6 C24 2_666 19.2(2)
N6 Ni2 N6 C24 2_666 3E1(10)
N8 Ni2 N6 C24 2_666 -70.0(2)
N8 Ni2 N6 C24 . 110.0(2)
O2 Ni2 N8 N9 . 103.9(3)
O2 Ni2 N8 N9 2_666 -76.1(3)
N6 Ni2 N8 N9 . -168.0(3)
N6 Ni2 N8 N9 2_666 12.0(3)
N8 Ni2 N8 N9 2_666 11E1(10)
Ni2 N8 N9 N10 . 141(9)
O1 Ni1 O1 C3 2_765 13E1(10)
N1 Ni1 O1 C3 . -18.6(2)
N1 Ni1 O1 C3 2_765 161.4(2)
N3 Ni1 O1 C3 . -106.8(2)
N3 Ni1 O1 C3 2_765 73.2(2)
O2 Ni2 O2 C23 2_666 14E1(10)
N6 Ni2 O2 C23 . -35.2(2)
N6 Ni2 O2 C23 2_666 144.8(2)
N8 Ni2 O2 C23 2_666 -125.7(2)
N8 Ni2 O2 C23 . 54.3(2)
C8 N1 C1 C2 . -179.5(3)
Ni1 N1 C1 C2 . 7.9(4)
N1 C1 C2 C7 . 169.6(3)
N1 C1 C2 C3 . -13.2(5)
Ni1 O1 C3 C2 . 19.2(4)
Ni1 O1 C3 C4 . -164.17(19)
C7 C2 C3 O1 . 175.7(3)
C1 C2 C3 O1 . -1.4(4)
C7 C2 C3 C4 . -1.0(4)
C1 C2 C3 C4 . -178.1(3)
O1 C3 C4 C5 . -177.8(3)
C2 C3 C4 C5 . -0.9(4)
C3 C4 C5 C6 . 1.8(5)
C4 C5 C6 C7 . -0.6(5)
C5 C6 C7 C2 . -1.4(5)
C3 C2 C7 C6 . 2.3(4)
C1 C2 C7 C6 . 179.6(3)
C1 N1 C8 C9 . 76.4(3)
Ni1 N1 C8 C9 . -110.6(2)
N1 C8 C9 C10 . 56.8(4)
C11 N2 C10 C9 . 171.1(3)
C8 C9 C10 N2 . 60.5(4)
C10 N2 C11 C16 . 136.7(3)
C10 N2 C11 C12 . -92.4(3)
C16 C11 C12 C13 . -48.9(5)
N2 C11 C12 C13 . -179.0(3)
C11 C12 C13 C14 . 48.1(5)
C12 C13 C14 C15 . -49.5(5)
C13 C14 C15 C16 . 50.5(5)
C12 C11 C16 C15 . 50.8(5)
N2 C11 C16 C15 . 179.0(3)
C14 C15 C16 C11 . -50.6(5)
C24 N6 C17 C18 . -178.4(3)
Ni2 N6 C17 C18 . 2.3(4)
N6 C17 C18 C19 . 165.2(3)
N6 C17 C18 C23 . -18.5(5)
C23 C18 C19 C20 . 2.0(5)
C17 C18 C19 C20 . 178.5(3)
C18 C19 C20 C21 . -0.7(5)
C19 C20 C21 C22 . -0.8(5)
C20 C21 C22 C23 . 1.0(5)
Ni2 O2 C23 C22 . -151.1(2)
Ni2 O2 C23 C18 . 31.3(4)
C21 C22 C23 O2 . -177.5(3)
C21 C22 C23 C18 . 0.2(4)
C19 C18 C23 O2 . 176.0(3)
C17 C18 C23 O2 . -0.3(4)
C19 C18 C23 C22 . -1.7(4)
C17 C18 C23 C22 . -178.0(3)
C17 N6 C24 C25 . 69.9(3)
Ni2 N6 C24 C25 . -110.7(2)
N6 C24 C25 C26 . 59.2(4)
C27 N7 C26 C25 . 162.0(2)
C24 C25 C26 N7 . 64.7(3)
C26 N7 C27 C28 . -159.6(2)
C26 N7 C27 C32 . 76.2(3)
N7 C27 C28 C29 . -179.3(2)
C32 C27 C28 C29 . -55.8(4)
C27 C28 C29 C30 . 55.3(4)
C28 C29 C30 C31 . -55.1(4)
C29 C30 C31 C32 . 55.5(4)
C28 C27 C32 C31 . 55.0(4)
N7 C27 C32 C31 . 178.0(3)
C30 C31 C32 C27 . -54.7(4)
