#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/06/2220635.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_2220635
loop_
_publ_author_name
'Zhang, Bi-Song'
'Liu, Zhen-Xiang'
'Liu, Li-Hua'
'Pan, Tao'
'Ye, Su-Fang'
_publ_section_title
;Aquabis(2,2'-bipyridine-κ²N,N')(1H-indole-2-carboxylato-κO)nickel(II)
 1H-indole-2-carboxylate dihydrate
;
_journal_coeditor_code           SJ2561
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m48
_journal_page_last               m49
_journal_paper_doi               10.1107/S1600536808041391
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ni (C9 H6 N O2) (C10 H8 N2)2 (H2 O)] (C9 H6 N O2), 2H2 O'
_chemical_formula_moiety         'C29 H24 N5 Ni O3 +, C9 H6 N O2 -, 2(H2 O)'
_chemical_formula_sum            'C38 H34 N6 Ni O7'
_chemical_formula_weight         745.42
_chemical_name_systematic
;Aquabis(2,2'-bipyridine-k²N,N')(1H-indole-2-carboxylato-κO)nickel(II)
1H-indole-2-carboxylate
 dihydrate
;
_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                95.389(9)
_cell_angle_beta                 114.166(9)
_cell_angle_gamma                117.804(8)
_cell_formula_units_Z            2
_cell_length_a                   12.499(8)
_cell_length_b                   13.128(9)
_cell_length_c                   13.477(9)
_cell_measurement_reflns_used    238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.87
_cell_volume                     1669.8(19)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9411
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.882
_refine_ls_extinction_coef       0.0027(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1085P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                5675
_reflns_number_total             6750
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2561.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        1669.7(19)
_cod_database_code               2220635
_cod_database_fobs_code          2220635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.04771(3) 0.33215(2) 0.29047(2) 0.02858(13) Uani d . 1 . .
N N1 0.1702(2) 0.52501(17) 0.35544(16) 0.0333(4) Uani d . 1 . .
N N2 0.2419(2) 0.37219(18) 0.31901(17) 0.0336(4) Uani d . 1 . .
N N3 -0.0299(2) 0.33007(17) 0.11931(16) 0.0322(4) Uani d . 1 . .
N N4 -0.1395(2) 0.31369(17) 0.25242(16) 0.0321(4) Uani d . 1 . .
N N5 0.1344(2) 0.18354(19) 0.67095(17) 0.0420(5) Uani d . 1 . .
H HN5 0.1015 0.1087 0.6350 0.050 Uiso d . 1 . .
N N6 0.5831(2) 0.01927(17) 0.89144(16) 0.0326(4) Uani d . 1 . .
H HN6 0.5880 0.0182 0.9568 0.039 Uiso d . 1 . .
O O1 -0.04967(16) 0.14307(14) 0.22692(13) 0.0349(4) Uani d . 1 . .
H H1A -0.0315 0.1199 0.2825 0.052 Uiso d . 1 . .
H H1B -0.1357 0.1010 0.1955 0.052 Uiso d . 1 . .
O O2 0.2771(4) 0.0847(4) 0.5299(3) 0.1255(14) Uani d . 1 . .
H H2A 0.2798 0.0714 0.5889 0.188 Uiso d . 1 . .
H H2B 0.2340 0.1178 0.5126 0.188 Uiso d . 1 . .
O O3 0.09785(19) 0.32891(16) 0.45695(14) 0.0403(4) Uani d . 1 . .
O O4 0.0692(2) 0.14428(18) 0.44129(15) 0.0512(5) Uani d . 1 . .
O O5 0.2852(2) 0.0358(2) 0.72467(18) 0.0577(5) Uani d . 1 . .
O O6 0.33868(18) -0.01581(16) 0.88179(15) 0.0408(4) Uani d . 1 . .
O O7 0.4874(3) 0.3091(2) 0.8106(3) 0.0908(9) Uani d . 1 . .
H H7B 0.5398 0.3770 0.8090 0.136 Uiso d . 1 . .
H H7A 0.4439 0.2478 0.7542 0.136 Uiso d . 1 . .
C C1 0.1267(3) 0.5974(2) 0.3726(2) 0.0416(6) Uani d . 1 . .
H H1 0.0343 0.5605 0.3561 0.050 Uiso calc R 1 . .
C C2 0.2134(3) 0.7250(2) 0.4139(2) 0.0479(6) Uani d . 1 . .
H H2 0.1804 0.7729 0.4255 0.058 Uiso calc R 1 . .
C C3 0.3493(3) 0.7785(2) 0.4372(2) 0.0497(7) Uani d . 1 . .
H H3 0.4098 0.8638 0.4652 0.060 Uiso calc R 1 . .
C C4 0.3965(3) 0.7059(2) 0.4189(2) 0.0456(6) Uani d . 1 . .
H H4 0.4883 0.7415 0.4343 0.055 Uiso calc R 1 . .
C C5 0.3036(2) 0.5785(2) 0.37713(19) 0.0350(5) Uani d . 1 . .
C C6 0.3433(2) 0.4923(2) 0.35529(19) 0.0338(5) Uani d . 1 . .
C C7 0.4745(3) 0.5295(3) 0.3708(2) 0.0458(6) Uani d . 1 . .
H H7 0.5428 0.6126 0.3938 0.055 Uiso calc R 1 . .
C C8 0.5028(3) 0.4418(3) 0.3517(3) 0.0520(7) Uani d . 1 . .
H H8 0.5907 0.4652 0.3626 0.062 Uiso calc R 1 . .
C C9 0.3989(3) 0.3189(3) 0.3161(2) 0.0476(6) Uani d . 1 . .
H H9 0.4156 0.2583 0.3032 0.057 Uiso calc R 1 . .
C C10 0.2701(3) 0.2880(2) 0.3001(2) 0.0415(6) Uani d . 1 . .
H H10 0.1997 0.2053 0.2752 0.050 Uiso calc R 1 . .
C C11 0.0317(3) 0.3393(2) 0.0559(2) 0.0423(6) Uani d . 1 . .
H H11 0.1170 0.3456 0.0888 0.051 Uiso calc R 1 . .
C C12 -0.0259(3) 0.3397(3) -0.0549(2) 0.0495(7) Uani d . 1 . .
H H12 0.0193 0.3458 -0.0965 0.059 Uiso calc R 1 . .
C C13 -0.1513(3) 0.3311(2) -0.1035(2) 0.0506(7) Uani d . 1 . .
H H13 -0.1922 0.3313 -0.1787 0.061 Uiso calc R 1 . .
C C14 -0.2165(3) 0.3221(2) -0.0404(2) 0.0424(6) Uani d . 1 . .
H H14 -0.3005 0.3181 -0.0716 0.051 Uiso calc R 1 . .
C C15 -0.1548(2) 0.31915(19) 0.07050(19) 0.0328(5) Uani d . 1 . .
C C16 -0.2200(2) 0.30411(18) 0.14345(19) 0.0313(5) Uani d . 1 . .
C C17 -0.3542(2) 0.2789(2) 0.1037(2) 0.0399(5) Uani d . 1 . .
H H17 -0.4096 0.2697 0.0275 0.048 Uiso calc R 1 . .
C C18 -0.4041(3) 0.2679(2) 0.1790(3) 0.0471(6) Uani d . 1 . .
H H18 -0.4937 0.2513 0.1542 0.057 Uiso calc R 1 . .
C C19 -0.3208(3) 0.2816(2) 0.2905(3) 0.0443(6) Uani d . 1 . .
H H19 -0.3518 0.2767 0.3429 0.053 Uiso calc R 1 . .
C C20 -0.1910(3) 0.3025(2) 0.3239(2) 0.0383(5) Uani d . 1 . .
H H20 -0.1361 0.3094 0.3992 0.046 Uiso calc R 1 . .
C C21 0.1409(3) 0.2719(2) 0.6209(2) 0.0379(5) Uani d . 1 . .
C C22 0.1981(3) 0.3790(2) 0.7048(2) 0.0408(6) Uani d . 1 . .
H H22 0.2128 0.4521 0.6936 0.049 Uiso calc R 1 . .
C C23 0.2310(3) 0.3590(2) 0.8116(2) 0.0370(5) Uani d . 1 . .
C C24 0.1892(3) 0.2352(2) 0.7879(2) 0.0366(5) Uani d . 1 . .
C C25 0.2055(3) 0.1829(2) 0.8741(2) 0.0444(6) Uani d . 1 . .
H H25 0.1765 0.1008 0.8569 0.053 Uiso calc R 1 . .
C C26 0.2667(3) 0.2583(2) 0.9862(2) 0.0446(6) Uani d . 1 . .
H H26 0.2780 0.2260 1.0455 0.054 Uiso calc R 1 . .
C C27 0.3118(3) 0.3818(3) 1.0123(2) 0.0488(7) Uani d . 1 . .
H H27 0.3535 0.4302 1.0888 0.059 Uiso calc R 1 . .
C C28 0.2961(3) 0.4334(2) 0.9277(2) 0.0502(7) Uani d . 1 . .
H H28 0.3279 0.5161 0.9466 0.060 Uiso calc R 1 . .
C C29 0.0993(2) 0.2451(2) 0.4966(2) 0.0387(5) Uani d . 1 . .
C C30 0.4817(2) 0.0220(2) 0.8002(2) 0.0342(5) Uani d . 1 . .
C C31 0.5085(3) 0.0230(2) 0.7109(2) 0.0374(5) Uani d . 1 . .
H H31 0.4562 0.0253 0.6394 0.045 Uiso calc R 1 . .
C C32 0.6304(2) 0.0198(2) 0.7472(2) 0.0336(5) Uani d . 1 . .
C C33 0.7085(3) 0.0185(2) 0.6963(2) 0.0384(5) Uani d . 1 . .
H H33 0.6791 0.0158 0.6200 0.046 Uiso calc R 1 . .
C C34 0.8288(3) 0.0215(2) 0.7610(2) 0.0437(6) Uani d . 1 . .
H H34 0.8824 0.0234 0.7286 0.052 Uiso calc R 1 . .
C C35 0.8722(3) 0.0216(2) 0.8743(2) 0.0443(6) Uani d . 1 . .
H H35 0.9535 0.0227 0.9155 0.053 Uiso calc R 1 . .
C C36 0.7973(3) 0.0202(2) 0.9269(2) 0.0381(5) Uani d . 1 . .
H H36 0.8264 0.0203 1.0024 0.046 Uiso calc R 1 . .
C C37 0.6758(2) 0.01867(19) 0.86157(19) 0.0328(5) Uani d . 1 . .
C C38 0.3603(2) 0.0142(2) 0.8030(2) 0.0356(5) Uani d . 1 . .
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
_geom_angle_publ_flag
N4 Ni1 O1 . . 92.31(7) ?
N4 Ni1 O3 . . 93.38(7) ?
O1 Ni1 O3 . . 90.27(7) ?
N4 Ni1 N2 . . 171.38(7) ?
O1 Ni1 N2 . . 94.06(7) ?
O3 Ni1 N2 . . 92.40(7) ?
N4 Ni1 N1 . . 95.40(8) ?
O1 Ni1 N1 . . 172.15(7) ?
O3 Ni1 N1 . . 90.72(7) ?
N2 Ni1 N1 . . 78.12(8) ?
N4 Ni1 N3 . . 78.62(7) ?
O1 Ni1 N3 . . 89.26(7) ?
O3 Ni1 N3 . . 171.96(7) ?
N2 Ni1 N3 . . 95.64(8) ?
N1 Ni1 N3 . . 90.84(7) ?
C1 N1 C5 . . 118.6(2) ?
C1 N1 Ni1 . . 126.13(17) ?
C5 N1 Ni1 . . 115.25(16) ?
C10 N2 C6 . . 119.1(2) ?
C10 N2 Ni1 . . 124.84(16) ?
C6 N2 Ni1 . . 116.03(16) ?
C11 N3 C15 . . 118.3(2) ?
C11 N3 Ni1 . . 127.00(18) ?
C15 N3 Ni1 . . 114.71(14) ?
C20 N4 C16 . . 118.0(2) ?
C20 N4 Ni1 . . 125.64(16) ?
C16 N4 Ni1 . . 116.17(15) ?
C24 N5 C21 . . 108.7(2) ?
C24 N5 HN5 . . 125.7 ?
C21 N5 HN5 . . 125.6 ?
C30 N6 C37 . . 109.19(19) ?
C30 N6 HN6 . . 125.5 ?
C37 N6 HN6 . . 125.3 ?
Ni1 O1 H1A . . 108.1 ?
Ni1 O1 H1B . . 116.3 ?
H1A O1 H1B . . 97.8 ?
H2A O2 H2B . . 106.3 ?
C29 O3 Ni1 . . 128.90(17) ?
H7B O7 H7A . . 118.6 ?
N1 C1 C2 . . 122.9(3) ?
N1 C1 H1 . . 118.5 ?
C2 C1 H1 . . 118.5 ?
C3 C2 C1 . . 118.1(3) ?
C3 C2 H2 . . 121.0 ?
C1 C2 H2 . . 121.0 ?
C2 C3 C4 . . 120.2(2) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
C3 C4 C5 . . 118.6(3) ?
C3 C4 H4 . . 120.7 ?
C5 C4 H4 . . 120.7 ?
N1 C5 C4 . . 121.7(2) ?
N1 C5 C6 . . 115.3(2) ?
C4 C5 C6 . . 123.1(2) ?
N2 C6 C7 . . 121.1(2) ?
N2 C6 C5 . . 115.1(2) ?
C7 C6 C5 . . 123.8(2) ?
C8 C7 C6 . . 119.4(2) ?
C8 C7 H7 . . 120.3 ?
C6 C7 H7 . . 120.3 ?
C9 C8 C7 . . 119.1(3) ?
C9 C8 H8 . . 120.5 ?
C7 C8 H8 . . 120.5 ?
C10 C9 C8 . . 118.6(3) ?
C10 C9 H9 . . 120.7 ?
C8 C9 H9 . . 120.7 ?
N2 C10 C9 . . 122.7(2) ?
N2 C10 H10 . . 118.6 ?
C9 C10 H10 . . 118.6 ?
N3 C11 C12 . . 122.8(3) ?
N3 C11 H11 . . 118.6 ?
C12 C11 H11 . . 118.6 ?
C11 C12 C13 . . 118.8(3) ?
C11 C12 H12 . . 120.6 ?
C13 C12 H12 . . 120.6 ?
C12 C13 C14 . . 119.6(2) ?
C12 C13 H13 . . 120.2 ?
C14 C13 H13 . . 120.2 ?
C13 C14 C15 . . 118.9(3) ?
C13 C14 H14 . . 120.5 ?
C15 C14 H14 . . 120.5 ?
N3 C15 C14 . . 121.5(2) ?
N3 C15 C16 . . 115.51(19) ?
C14 C15 C16 . . 123.0(2) ?
N4 C16 C17 . . 121.6(2) ?
N4 C16 C15 . . 114.8(2) ?
C17 C16 C15 . . 123.6(2) ?
C18 C17 C16 . . 119.0(2) ?
C18 C17 H17 . . 120.5 ?
C16 C17 H17 . . 120.5 ?
C19 C18 C17 . . 119.4(2) ?
C19 C18 H18 . . 120.3 ?
C17 C18 H18 . . 120.3 ?
C20 C19 C18 . . 119.1(2) ?
C20 C19 H19 . . 120.4 ?
C18 C19 H19 . . 120.4 ?
N4 C20 C19 . . 122.8(2) ?
N4 C20 H20 . . 118.6 ?
C19 C20 H20 . . 118.6 ?
C22 C21 N5 . . 108.9(2) ?
C22 C21 C29 . . 130.2(2) ?
N5 C21 C29 . . 120.7(2) ?
C21 C22 C23 . . 108.0(2) ?
C21 C22 H22 . . 126.0 ?
C23 C22 H22 . . 126.0 ?
C24 C23 C28 . . 118.4(2) ?
C24 C23 C22 . . 106.7(2) ?
C28 C23 C22 . . 134.8(2) ?
N5 C24 C25 . . 129.7(2) ?
N5 C24 C23 . . 107.7(2) ?
C25 C24 C23 . . 122.5(2) ?
C26 C25 C24 . . 117.1(2) ?
C26 C25 H25 . . 121.4 ?
C24 C25 H25 . . 121.4 ?
C25 C26 C27 . . 121.5(2) ?
C25 C26 H26 . . 119.3 ?
C27 C26 H26 . . 119.3 ?
C28 C27 C26 . . 121.4(2) ?
C28 C27 H27 . . 119.3 ?
C26 C27 H27 . . 119.3 ?
C27 C28 C23 . . 119.0(3) ?
C27 C28 H28 . . 120.5 ?
C23 C28 H28 . . 120.5 ?
O4 C29 O3 . . 126.4(2) ?
O4 C29 C21 . . 118.1(2) ?
O3 C29 C21 . . 115.5(2) ?
C31 C30 N6 . . 108.7(2) ?
C31 C30 C38 . . 129.2(2) ?
N6 C30 C38 . . 121.8(2) ?
C30 C31 C32 . . 107.8(2) ?
C30 C31 H31 . . 126.1 ?
C32 C31 H31 . . 126.1 ?
C33 C32 C37 . . 118.5(2) ?
C33 C32 C31 . . 134.9(2) ?
C37 C32 C31 . . 106.6(2) ?
C34 C33 C32 . . 119.0(2) ?
C34 C33 H33 . . 120.5 ?
C32 C33 H33 . . 120.5 ?
C33 C34 C35 . . 121.3(2) ?
C33 C34 H34 . . 119.3 ?
C35 C34 H34 . . 119.3 ?
C36 C35 C34 . . 121.6(2) ?
C36 C35 H35 . . 119.2 ?
C34 C35 H35 . . 119.2 ?
C35 C36 C37 . . 117.1(2) ?
C35 C36 H36 . . 121.4 ?
C37 C36 H36 . . 121.4 ?
N6 C37 C36 . . 129.9(2) ?
N6 C37 C32 . . 107.7(2) ?
C36 C37 C32 . . 122.4(2) ?
O6 C38 O5 . . 124.6(2) ?
O6 C38 C30 . . 118.0(2) ?
O5 C38 C30 . . 117.4(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N4 . 2.064(2) ?
Ni1 O1 . 2.075(2) ?
Ni1 O3 . 2.078(2) ?
Ni1 N2 . 2.079(2) ?
Ni1 N1 . 2.095(2) ?
Ni1 N3 . 2.096(2) ?
N1 C1 . 1.341(3) ?
N1 C5 . 1.352(3) ?
N2 C10 . 1.339(3) ?
N2 C6 . 1.347(3) ?
N3 C11 . 1.345(3) ?
N3 C15 . 1.350(3) ?
N4 C20 . 1.346(3) ?
N4 C16 . 1.350(3) ?
N5 C24 . 1.377(3) ?
N5 C21 . 1.382(3) ?
N5 HN5 . 0.8598 ?
N6 C30 . 1.376(3) ?
N6 C37 . 1.377(3) ?
N6 HN6 . 0.8591 ?
O1 H1A . 0.8201 ?
O1 H1B . 0.8190 ?
O2 H2A . 0.8192 ?
O2 H2B . 0.8176 ?
O3 C29 . 1.272(3) ?
O4 C29 . 1.253(3) ?
O5 C38 . 1.253(3) ?
O6 C38 . 1.253(3) ?
O7 H7B . 0.8336 ?
O7 H7A . 0.8125 ?
C1 C2 . 1.389(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.374(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.385(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.392(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.481(3) ?
C6 C7 . 1.388(4) ?
C7 C8 . 1.385(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.382(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.376(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.369(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.371(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.378(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.387(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.486(3) ?
C16 C17 . 1.388(3) ?
C17 C18 . 1.379(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.367(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.367(4) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.367(4) ?
C21 C29 . 1.485(3) ?
C22 C23 . 1.413(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.410(4) ?
C23 C28 . 1.412(4) ?
C24 C25 . 1.396(3) ?
C25 C26 . 1.384(4) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.395(4) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.372(4) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
C30 C31 . 1.375(3) ?
C30 C38 . 1.489(4) ?
C31 C32 . 1.420(4) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.409(3) ?
C32 C37 . 1.412(3) ?
C33 C34 . 1.375(4) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.395(4) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.381(4) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.398(4) ?
C36 H36 . 0.9300 ?
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
O1 H1A O4 . 0.82 1.89 2.647(3) 154.0
O2 H2A O5 . 0.82 1.91 2.732(4) 178.3
O2 H2B O4 . 0.82 2.10 2.885(4) 161.7
O7 H7A O5 . 0.81 2.42 2.994(4) 129.0
N6 HN6 O6 2_657 0.86 1.99 2.814(3) 159.0
O1 H1B O6 2_556 0.82 1.93 2.750(3) 174.2
O1 H1B O5 2_556 0.82 2.60 3.166(3) 127.6
C4 H4 O2 2_666 0.93 2.54 3.400(5) 154.5
C14 H14 O7 1_454 0.93 2.41 3.320(4) 167.4
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N4 Ni1 N1 C1 . . . . 6.3(2) ?
O1 Ni1 N1 C1 . . . . 175.6(4) ?
O3 Ni1 N1 C1 . . . . -87.2(2) ?
N2 Ni1 N1 C1 . . . . -179.5(2) ?
N3 Ni1 N1 C1 . . . . 84.9(2) ?
N4 Ni1 N1 C5 . . . . -171.13(16) ?
O1 Ni1 N1 C5 . . . . -1.8(5) ?
O3 Ni1 N1 C5 . . . . 95.41(16) ?
N2 Ni1 N1 C5 . . . . 3.11(15) ?
N3 Ni1 N1 C5 . . . . -92.48(16) ?
N4 Ni1 N2 C10 . . . . -139.6(4) ?
O1 Ni1 N2 C10 . . . . -2.1(2) ?
O3 Ni1 N2 C10 . . . . 88.3(2) ?
N1 Ni1 N2 C10 . . . . 178.5(2) ?
N3 Ni1 N2 C10 . . . . -91.8(2) ?
N4 Ni1 N2 C6 . . . . 37.9(5) ?
O1 Ni1 N2 C6 . . . . 175.46(16) ?
O3 Ni1 N2 C6 . . . . -94.10(17) ?
N1 Ni1 N2 C6 . . . . -3.88(16) ?
N3 Ni1 N2 C6 . . . . 85.80(17) ?
N4 Ni1 N3 C11 . . . . 179.7(2) ?
O1 Ni1 N3 C11 . . . . -87.7(2) ?
O3 Ni1 N3 C11 . . . . -174.4(4) ?
N2 Ni1 N3 C11 . . . . 6.3(2) ?
N1 Ni1 N3 C11 . . . . 84.4(2) ?
N4 Ni1 N3 C15 . . . . 0.30(14) ?
O1 Ni1 N3 C15 . . . . 92.81(15) ?
O3 Ni1 N3 C15 . . . . 6.1(6) ?
N2 Ni1 N3 C15 . . . . -173.19(15) ?
N1 Ni1 N3 C15 . . . . -95.04(16) ?
O1 Ni1 N4 C20 . . . . 89.34(19) ?
O3 Ni1 N4 C20 . . . . -1.07(19) ?
N2 Ni1 N4 C20 . . . . -133.1(4) ?
N1 Ni1 N4 C20 . . . . -92.11(19) ?
N3 Ni1 N4 C20 . . . . 178.1(2) ?
O1 Ni1 N4 C16 . . . . -86.09(15) ?
O3 Ni1 N4 C16 . . . . -176.50(15) ?
N2 Ni1 N4 C16 . . . . 51.5(5) ?
N1 Ni1 N4 C16 . . . . 92.46(15) ?
N3 Ni1 N4 C16 . . . . 2.69(14) ?
N4 Ni1 O3 C29 . . . . 109.4(2) ?
O1 Ni1 O3 C29 . . . . 17.0(2) ?
N2 Ni1 O3 C29 . . . . -77.1(2) ?
N1 Ni1 O3 C29 . . . . -155.2(2) ?
N3 Ni1 O3 C29 . . . . 103.6(5) ?
C5 N1 C1 C2 . . . . -1.3(4) ?
Ni1 N1 C1 C2 . . . . -178.66(19) ?
N1 C1 C2 C3 . . . . 0.5(4) ?
C1 C2 C3 C4 . . . . 0.3(4) ?
C2 C3 C4 C5 . . . . -0.2(4) ?
C1 N1 C5 C4 . . . . 1.4(3) ?
Ni1 N1 C5 C4 . . . . 179.07(18) ?
C1 N1 C5 C6 . . . . -179.6(2) ?
Ni1 N1 C5 C6 . . . . -2.0(2) ?
C3 C4 C5 N1 . . . . -0.7(4) ?
C3 C4 C5 C6 . . . . -179.6(2) ?
C10 N2 C6 C7 . . . . 1.4(3) ?
Ni1 N2 C6 C7 . . . . -176.33(18) ?
C10 N2 C6 C5 . . . . -178.3(2) ?
Ni1 N2 C6 C5 . . . . 4.0(2) ?
N1 C5 C6 N2 . . . . -1.3(3) ?
C4 C5 C6 N2 . . . . 177.6(2) ?
N1 C5 C6 C7 . . . . 179.0(2) ?
C4 C5 C6 C7 . . . . -2.0(4) ?
N2 C6 C7 C8 . . . . -1.8(4) ?
C5 C6 C7 C8 . . . . 177.9(2) ?
C6 C7 C8 C9 . . . . 0.8(4) ?
C7 C8 C9 C10 . . . . 0.4(4) ?
C6 N2 C10 C9 . . . . -0.1(4) ?
Ni1 N2 C10 C9 . . . . 177.42(19) ?
C8 C9 C10 N2 . . . . -0.8(4) ?
C15 N3 C11 C12 . . . . 0.9(4) ?
Ni1 N3 C11 C12 . . . . -178.53(19) ?
N3 C11 C12 C13 . . . . 0.4(4) ?
C11 C12 C13 C14 . . . . 0.0(4) ?
C12 C13 C14 C15 . . . . -1.5(4) ?
C11 N3 C15 C14 . . . . -2.5(3) ?
Ni1 N3 C15 C14 . . . . 176.99(17) ?
C11 N3 C15 C16 . . . . 177.54(19) ?
Ni1 N3 C15 C16 . . . . -3.0(2) ?
C13 C14 C15 N3 . . . . 2.8(3) ?
C13 C14 C15 C16 . . . . -177.2(2) ?
C20 N4 C16 C17 . . . . -2.4(3) ?
Ni1 N4 C16 C17 . . . . 173.42(16) ?
C20 N4 C16 C15 . . . . 179.22(19) ?
Ni1 N4 C16 C15 . . . . -5.0(2) ?
N3 C15 C16 N4 . . . . 5.3(3) ?
C14 C15 C16 N4 . . . . -174.7(2) ?
N3 C15 C16 C17 . . . . -173.1(2) ?
C14 C15 C16 C17 . . . . 6.9(3) ?
N4 C16 C17 C18 . . . . 2.3(3) ?
C15 C16 C17 C18 . . . . -179.4(2) ?
C16 C17 C18 C19 . . . . -0.2(4) ?
C17 C18 C19 C20 . . . . -1.8(4) ?
C16 N4 C20 C19 . . . . 0.3(3) ?
Ni1 N4 C20 C19 . . . . -175.07(18) ?
C18 C19 C20 N4 . . . . 1.8(4) ?
C24 N5 C21 C22 . . . . -0.6(3) ?
C24 N5 C21 C29 . . . . 175.2(2) ?
N5 C21 C22 C23 . . . . 0.9(3) ?
C29 C21 C22 C23 . . . . -174.3(2) ?
C21 C22 C23 C24 . . . . -0.9(3) ?
C21 C22 C23 C28 . . . . 176.7(3) ?
C21 N5 C24 C25 . . . . -179.7(3) ?
C21 N5 C24 C23 . . . . 0.0(3) ?
C28 C23 C24 N5 . . . . -177.5(2) ?
C22 C23 C24 N5 . . . . 0.6(3) ?
C28 C23 C24 C25 . . . . 2.1(4) ?
C22 C23 C24 C25 . . . . -179.7(2) ?
N5 C24 C25 C26 . . . . 179.0(3) ?
C23 C24 C25 C26 . . . . -0.6(4) ?
C24 C25 C26 C27 . . . . -0.8(4) ?
C25 C26 C27 C28 . . . . 0.7(4) ?
C26 C27 C28 C23 . . . . 0.9(4) ?
C24 C23 C28 C27 . . . . -2.2(4) ?
C22 C23 C28 C27 . . . . -179.7(3) ?
Ni1 O3 C29 O4 . . . . -0.3(4) ?
Ni1 O3 C29 C21 . . . . 179.74(15) ?
C22 C21 C29 O4 . . . . 169.1(3) ?
N5 C21 C29 O4 . . . . -5.6(4) ?
C22 C21 C29 O3 . . . . -10.9(4) ?
N5 C21 C29 O3 . . . . 174.3(2) ?
C37 N6 C30 C31 . . . . 0.1(3) ?
C37 N6 C30 C38 . . . . 175.52(19) ?
N6 C30 C31 C32 . . . . 0.5(3) ?
C38 C30 C31 C32 . . . . -174.5(2) ?
C30 C31 C32 C33 . . . . 179.7(3) ?
C30 C31 C32 C37 . . . . -0.8(3) ?
C37 C32 C33 C34 . . . . -2.7(3) ?
C31 C32 C33 C34 . . . . 176.8(3) ?
C32 C33 C34 C35 . . . . 2.1(4) ?
C33 C34 C35 C36 . . . . -0.7(4) ?
C34 C35 C36 C37 . . . . 0.0(4) ?
C30 N6 C37 C36 . . . . 177.7(2) ?
C30 N6 C37 C32 . . . . -0.6(2) ?
C35 C36 C37 N6 . . . . -178.7(2) ?
C35 C36 C37 C32 . . . . -0.7(3) ?
C33 C32 C37 N6 . . . . -179.6(2) ?
C31 C32 C37 N6 . . . . 0.9(2) ?
C33 C32 C37 C36 . . . . 2.0(3) ?
C31 C32 C37 C36 . . . . -177.6(2) ?
C31 C30 C38 O6 . . . . 162.5(2) ?
N6 C30 C38 O6 . . . . -11.8(3) ?
C31 C30 C38 O5 . . . . -16.1(4) ?
N6 C30 C38 O5 . . . . 169.5(2) ?
