#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/30/7003021.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_7003021
loop_
_publ_author_name
'Yuksel, Fatma'
'Gümüş, Gülay'
'Gürol, İlke'
'Ahsen, Vefa'
'Chumakov, Yurii'
'Jeanneau, Erwann'
'Luneau, Dominique'
_publ_section_title
;
 Channel architecture via self assembly of oxamide oximes complexes
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              241
_journal_page_last               252
_journal_paper_doi               10.1039/b707930c
_journal_year                    2008
_chemical_formula_moiety         'C20 H42 N8 Ni1 O4'
_chemical_formula_sum            'C20 H42 N8 Ni O4'
_chemical_formula_weight         517.32
_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
_audit_creation_date             07-07-10
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                115.947(1)
_cell_angle_beta                 106.043(1)
_cell_angle_gamma                90.939(1)
_cell_formula_units_Z            2
_cell_length_a                   11.0434(3)
_cell_length_b                   11.3454(3)
_cell_length_c                   12.0362(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1286.66(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10009
_diffrn_reflns_theta_full        25.212
_diffrn_reflns_theta_max         27.405
_diffrn_reflns_theta_min         2.022
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1311
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000139
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.357 0.692E-01 0.159
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0832
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0507
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3398
_reflns_number_total             5656
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0494
_oxford_refine_ls_scale          0.2566(5)
_oxford_reflns_number_all        5647
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title '97172bis in space group P-1'
_cod_data_source_file            b707930c.txt
_cod_data_source_block           VAC4Ni4
_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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C20 H42 N8 Ni1 O4'
_cod_database_code               7003021
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ni1 Ni 1.0000 1.0000 1.0000 0.0264 1.0000 Uani S . . . . . .
Ni2 Ni 0.5000 0.5000 0.0000 0.0270 1.0000 Uani S . . . . . .
O2A O 0.7838(2) 0.9995(2) 0.8018(2) 0.0305 1.0000 Uani . . . . . . .
O1A O 1.0164(3) 0.8585(3) 1.1502(3) 0.0405 1.0000 Uani . . . . . . .
N2A N 0.8345(3) 0.9447(3) 0.8813(3) 0.0282 1.0000 Uani . . . . . . .
N1A N 0.9418(3) 0.8839(3) 1.0518(3) 0.0296 1.0000 Uani . . . . . . .
N3A N 0.6383(3) 0.8048(3) 0.8129(3) 0.0321 1.0000 Uani . . . . . . .
N4A N 0.7645(3) 0.7299(4) 1.0070(3) 0.0411 1.0000 Uani . . . . . . .
C1A C 0.7618(3) 0.8553(3) 0.8847(3) 0.0279 1.0000 Uani . . . . . . .
C2A C 0.8274(3) 0.8187(3) 0.9889(3) 0.0296 1.0000 Uani . . . . . . .
C11A C 0.5822(4) 0.7785(4) 0.6766(4) 0.0347 1.0000 Uani . . . . . . .
C12A C 0.6561(4) 0.6975(4) 0.5889(4) 0.0380 1.0000 Uani . . . . . . .
C13A C 0.6810(4) 0.5677(4) 0.5925(4) 0.0410 1.0000 Uani . . . . . . .
C14A C 0.7450(5) 0.4844(5) 0.4933(5) 0.0608 1.0000 Uani . . . . . . .
C21A C 0.8026(4) 0.6963(4) 1.1159(4) 0.0400 1.0000 Uani . . . . . . .
C22A C 0.8786(4) 0.5827(4) 1.0917(4) 0.0401 1.0000 Uani . . . . . . .
C23A C 0.9079(5) 0.5456(5) 1.2032(5) 0.0512 1.0000 Uani . . . . . . .
C24A C 0.9919(5) 0.4374(6) 1.1836(6) 0.0653 1.0000 Uani . . . . . . .
O1B O 0.5446(3) 0.4311(3) -0.2436(3) 0.0507 1.0000 Uani . . . . . . .
O2B O 0.4726(3) 0.6447(3) -0.1458(2) 0.0334 1.0000 Uani . . . . . . .
N1B N 0.5513(3) 0.3980(3) -0.1442(3) 0.0316 1.0000 Uani . . . . . . .
N2B N 0.4541(3) 0.6378(3) -0.0400(3) 0.0266 1.0000 Uani . . . . . . .
N3B N 0.6510(4) 0.2114(3) -0.2388(3) 0.0424 1.0000 Uani . . . . . . .
N4B N 0.3759(3) 0.8452(3) 0.0359(3) 0.0378 1.0000 Uani . . . . . . .
C1B C 0.5987(3) 0.2931(4) -0.1493(3) 0.0300 1.0000 Uani . . . . . . .
C2B C 0.4079(3) 0.7323(3) 0.0386(3) 0.0274 1.0000 Uani . . . . . . .
C11B C 0.6904(5) 0.2409(5) -0.3331(5) 0.0520 1.0000 Uani . . . . . . .
C12B C 0.7518(5) 0.1320(5) -0.4123(4) 0.0480 1.0000 Uani . . . . . . .
C13B C 0.6701(5) 0.0003(5) -0.4988(5) 0.0543 1.0000 Uani . . . . . . .
C14B C 0.7349(7) -0.1057(6) -0.5797(6) 0.0779 1.0000 Uani . . . . . . .
C21B C 0.3522(4) 0.8761(4) -0.0735(4) 0.0330 1.0000 Uani . . . . . . .
C22B C 0.2223(4) 0.8127(4) -0.1738(4) 0.0350 1.0000 Uani . . . . . . .
C23B C 0.1911(4) 0.8642(4) -0.2738(4) 0.0424 1.0000 Uani . . . . . . .
C24B C 0.0574(5) 0.8087(6) -0.3698(5) 0.0654 1.0000 Uani . . . . . . .
H11A H 0.5760 0.8631 0.6741 0.0405 1.0000 Uiso R . . . . . .
H112 H 0.4985 0.7298 0.6457 0.0399 1.0000 Uiso R . . . . . .
H121 H 0.7371 0.7514 0.6137 0.0440 1.0000 Uiso R . . . . . .
H122 H 0.6082 0.6782 0.5002 0.0440 1.0000 Uiso R . . . . . .
H131 H 0.7346 0.5876 0.6791 0.0459 1.0000 Uiso R . . . . . .
H132 H 0.6004 0.5170 0.5749 0.0465 1.0000 Uiso R . . . . . .
H141 H 0.7599 0.4042 0.4997 0.0821 1.0000 Uiso R . . . . . .
H142 H 0.8263 0.5332 0.5101 0.0818 1.0000 Uiso R . . . . . .
H143 H 0.6904 0.4624 0.4066 0.0821 1.0000 Uiso R . . . . . .
H21A H 0.7252 0.6702 1.1273 0.0498 1.0000 Uiso R . . . . . .
H212 H 0.8524 0.7732 1.1933 0.0495 1.0000 Uiso R . . . . . .
H221 H 0.8303 0.5058 1.0116 0.0491 1.0000 Uiso R . . . . . .
H222 H 0.9588 0.6083 1.0831 0.0492 1.0000 Uiso R . . . . . .
H231 H 0.8274 0.5136 1.2060 0.0630 1.0000 Uiso R . . . . . .
H232 H 0.9503 0.6239 1.2846 0.0627 1.0000 Uiso R . . . . . .
H241 H 1.0056 0.4128 1.2525 0.1099 1.0000 Uiso R . . . . . .
H242 H 0.9498 0.3606 1.1011 0.1098 1.0000 Uiso R . . . . . .
H243 H 1.0729 0.4714 1.1832 0.1098 1.0000 Uiso R . . . . . .
H271 H 0.6139 0.2496 -0.3923 0.0741 1.0000 Uiso R . . . . . .
H272 H 0.7490 0.3238 -0.2861 0.0738 1.0000 Uiso R . . . . . .
H14D H 0.8250 0.1189 -0.3522 0.0610 1.0000 Uiso R . . . . . .
H282 H 0.7829 0.1619 -0.4655 0.0610 1.0000 Uiso R . . . . . .
H291 H 0.6413 -0.0305 -0.4458 0.0678 1.0000 Uiso R . . . . . .
H292 H 0.5970 0.0109 -0.5594 0.0680 1.0000 Uiso R . . . . . .
H301 H 0.6757 -0.1877 -0.6367 0.1289 1.0000 Uiso R . . . . . .
H302 H 0.8064 -0.1199 -0.5214 0.1290 1.0000 Uiso R . . . . . .
H303 H 0.7668 -0.0743 -0.6307 0.1289 1.0000 Uiso R . . . . . .
H311 H 0.3572 0.9715 -0.0383 0.0425 1.0000 Uiso R . . . . . .
H21C H 0.4175 0.8492 -0.1138 0.0426 1.0000 Uiso R . . . . . .
H22C H 0.1579 0.8320 -0.1307 0.0428 1.0000 Uiso R . . . . . .
H322 H 0.2193 0.7173 -0.2171 0.0428 1.0000 Uiso R . . . . . .
H331 H 0.2011 0.9608 -0.2284 0.0517 1.0000 Uiso R . . . . . .
H332 H 0.2523 0.8391 -0.3219 0.0515 1.0000 Uiso R . . . . . .
H341 H 0.0408 0.8453 -0.4298 0.0950 1.0000 Uiso R . . . . . .
H24E H -0.0045 0.8297 -0.3245 0.0948 1.0000 Uiso R . . . . . .
H343 H 0.0488 0.7131 -0.4176 0.0949 1.0000 Uiso R . . . . . .
H3BA H 0.6659 0.1376 -0.2380 0.0596 1.0000 Uiso R . . . . . .
H4 H 0.5131 0.4996 -0.2181 0.0906 1.0000 Uiso R . . . . . .
H5 H 0.5905 0.7811 0.8466 0.0403 1.0000 Uiso R . . . . . .
H7 H 1.0851 0.9060 1.1735 0.0617 1.0000 Uiso R . . . . . .
H4BA H 0.3618 0.9032 0.1027 0.0484 1.0000 Uiso R . . . . . .
H4AA H 0.6932 0.6874 0.9486 0.0513 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Ni1 N2A 82.18(15) . . . yes
N1A Ni1 N1A 180.00 . . 2_777 yes
N1A Ni1 N2A 97.82(15) . . 2_777 yes
N1A Ni1 N2A 97.82(15) 2_777 . . yes
N2A Ni1 N2A 180.00 . . 2_777 yes
N1A Ni1 N2A 82.18(15) 2_777 . 2_777 yes
N1B Ni2 N2B 81.59(15) 2_665 . . yes
N2B Ni2 N2B 180.00 . . 2_665 yes
N1B Ni2 N2B 98.41(15) 2_665 . 2_665 yes
N1B Ni2 N2B 81.59(15) . . 2_665 yes
N1B Ni2 N2B 98.41(15) . . . yes
N1B Ni2 N1B 180.00 . . 2_665 yes
N1A O1A H7 102.00 . . . no
N1B O1B H4 100.00 . . . no
O1A N1A C2A 118.2(3) . . . yes
Ni1 N1A C2A 118.1(3) . . . yes
Ni1 N1A O1A 123.7(3) . . . yes
Ni1 N2A C1A 116.4(3) . . . yes
Ni1 N2A O2A 124.3(3) . . . yes
O2A N2A C1A 119.1(3) . . . yes
C1A N3A C11A 124.7(3) . . . yes
C2A N4A C21A 128.1(3) . . . yes
C11A N3A H5 117.00 . . . no
C1A N3A H5 118.00 . . . no
C21A N4A H4AA 116.00 . . . no
C2A N4A H4AA 116.00 . . . no
O1B N1B C1B 118.6(3) . . . yes
Ni2 N1B C1B 117.9(3) . . . yes
Ni2 N1B O1B 123.5(3) . . . yes
Ni2 N2B C2B 118.0(3) . . . yes
Ni2 N2B O2B 122.0(3) . . . yes
O2B N2B C2B 119.9(3) . . . yes
C1B N3B C11B 125.8(4) . . . yes
C2B N4B C21B 127.7(3) . . . yes
C11B N3B H3BA 117.00 . . . no
C1B N3B H3BA 117.00 . . . no
C21B N4B H4BA 115.00 . . . no
C2B N4B H4BA 117.00 . . . no
N3A C1A C2A 120.8(3) . . . yes
N2A C1A N3A 127.0(3) . . . yes
N2A C1A C2A 112.0(3) . . . yes
N1A C2A N4A 129.3(3) . . . yes
N1A C2A C1A 111.3(3) . . . yes
N4A C2A C1A 119.5(3) . . . yes
N3A C11A C12A 113.5(4) . . . yes
C11A C12A C13A 114.9(4) . . . no
C12A C13A C14A 112.5(4) . . . no
N4A C21A C22A 113.7(4) . . . yes
C21A C22A C23A 111.6(4) . . . no
C22A C23A C24A 111.8(4) . . . no
H11A C11A H112 109.00 . . . no
C12A C11A H11A 110.00 . . . no
C12A C11A H112 108.00 . . . no
N3A C11A H11A 109.00 . . . no
N3A C11A H112 107.00 . . . no
H121 C12A H122 108.00 . . . no
C13A C12A H122 109.00 . . . no
C13A C12A H121 109.00 . . . no
C11A C12A H121 108.00 . . . no
C11A C12A H122 108.00 . . . no
C12A C13A H131 109.00 . . . no
C12A C13A H132 109.00 . . . no
C14A C13A H131 110.00 . . . no
C14A C13A H132 109.00 . . . no
H131 C13A H132 108.00 . . . no
C13A C14A H143 110.00 . . . no
H141 C14A H143 109.00 . . . no
H142 C14A H143 110.00 . . . no
H141 C14A H142 109.00 . . . no
C13A C14A H141 110.00 . . . no
C13A C14A H142 110.00 . . . no
H21A C21A H212 110.00 . . . no
C22A C21A H212 109.00 . . . no
N4A C21A H21A 107.00 . . . no
N4A C21A H212 109.00 . . . no
C22A C21A H21A 108.00 . . . no
C21A C22A H222 109.00 . . . no
C23A C22A H221 109.00 . . . no
C23A C22A H222 109.00 . . . no
C21A C22A H221 109.00 . . . no
H221 C22A H222 109.00 . . . no
H231 C23A H232 109.00 . . . no
C22A C23A H232 109.00 . . . no
C24A C23A H232 110.00 . . . no
C22A C23A H231 108.00 . . . no
C24A C23A H231 109.00 . . . no
C23A C24A H241 110.00 . . . no
H241 C24A H243 110.00 . . . no
H242 C24A H243 110.00 . . . no
C23A C24A H242 109.00 . . . no
C23A C24A H243 108.00 . . . no
H241 C24A H242 109.00 . . . no
N3B C1B C2B 120.7(4) . . 2_665 yes
N1B C1B C2B 111.7(3) . . 2_665 yes
N1B C1B N3B 127.7(4) . . . yes
N2B C2B C1B 110.6(3) . . 2_665 yes
N2B C2B N4B 129.3(3) . . . yes
N4B C2B C1B 119.9(3) . . 2_665 yes
N3B C11B C12B 111.7(5) . . . yes
C11B C12B C13B 116.6(5) . . . no
C12B C13B C14B 114.8(5) . . . no
N4B C21B C22B 113.4(4) . . . yes
C21B C22B C23B 112.4(4) . . . no
C22B C23B C24B 113.2(4) . . . no
N3B C11B H271 108.00 . . . no
N3B C11B H272 109.00 . . . no
C12B C11B H271 108.00 . . . no
C12B C11B H272 110.00 . . . no
H271 C11B H272 109.00 . . . no
C11B C12B H14D 108.00 . . . no
C11B C12B H282 107.00 . . . no
C13B C12B H14D 107.00 . . . no
C13B C12B H282 109.00 . . . no
H14D C12B H282 109.00 . . . no
C12B C13B H291 109.00 . . . no
C12B C13B H292 108.00 . . . no
C14B C13B H291 108.00 . . . no
C14B C13B H292 107.00 . . . no
H291 C13B H292 110.00 . . . no
C13B C14B H301 111.00 . . . no
C13B C14B H302 109.00 . . . no
C13B C14B H303 109.00 . . . no
H301 C14B H302 110.00 . . . no
H301 C14B H303 110.00 . . . no
H302 C14B H303 109.00 . . . no
N4B C21B H21C 109.00 . . . no
N4B C21B H311 107.00 . . . no
C22B C21B H21C 110.00 . . . no
C22B C21B H311 108.00 . . . no
H21C C21B H311 109.00 . . . no
C21B C22B H22C 109.00 . . . no
C21B C22B H322 109.00 . . . no
C23B C22B H22C 108.00 . . . no
C23B C22B H322 110.00 . . . no
H22C C22B H322 109.00 . . . no
C22B C23B H331 109.00 . . . no
C22B C23B H332 108.00 . . . no
C24B C23B H331 110.00 . . . no
C24B C23B H332 109.00 . . . no
H331 C23B H332 109.00 . . . no
C23B C24B H24E 110.00 . . . no
C23B C24B H341 111.00 . . . no
C23B C24B H343 109.00 . . . no
H24E C24B H341 109.00 . . . no
H24E C24B H343 109.00 . . . no
H341 C24B H343 109.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1A 1.857(4) . . yes
Ni1 N2A 1.874(3) . . yes
Ni1 N1A 1.857(4) . 2_777 yes
Ni1 N2A 1.874(3) . 2_777 yes
Ni2 N1B 1.865(3) . 2_665 yes
Ni2 N2B 1.866(4) . 2_665 yes
Ni2 N1B 1.865(3) . . yes
Ni2 N2B 1.866(4) . . yes
O1A N1A 1.390(5) . . yes
O2A N2A 1.361(4) . . yes
O1A H7 0.8300 . . no
O1B N1B 1.387(5) . . yes
O2B N2B 1.378(4) . . yes
O1B H4 0.8200 . . no
N1A C2A 1.291(5) . . yes
N2A C1A 1.305(5) . . yes
N3A C1A 1.351(5) . . yes
N3A C11A 1.472(5) . . yes
N4A C21A 1.476(6) . . yes
N4A C2A 1.341(6) . . yes
N3A H5 0.8500 . . no
N4A H4AA 0.8600 . . no
N1B C1B 1.292(6) . . yes
N2B C2B 1.305(5) . . yes
N3B C1B 1.357(5) . . yes
N3B C11B 1.480(7) . . yes
N4B C2B 1.346(5) . . yes
N4B C21B 1.464(6) . . yes
N3B H3BA 0.8600 . . no
N4B H4BA 0.8400 . . no
C1A C2A 1.495(5) . . no
C11A C12A 1.509(6) . . no
C12A C13A 1.519(7) . . no
C13A C14A 1.523(7) . . no
C21A C22A 1.514(7) . . no
C22A C23A 1.530(7) . . no
C23A C24A 1.526(9) . . no
C11A H112 0.9500 . . no
C11A H11A 0.9800 . . no
C12A H121 0.9700 . . no
C12A H122 0.9700 . . no
C13A H132 0.9700 . . no
C13A H131 0.9700 . . no
C14A H143 0.9700 . . no
C14A H141 0.9600 . . no
C14A H142 0.9700 . . no
C21A H212 0.9600 . . no
C21A H21A 0.9600 . . no
C22A H222 0.9700 . . no
C22A H221 0.9700 . . no
C23A H232 0.9700 . . no
C23A H231 0.9700 . . no
C24A H242 0.9700 . . no
C24A H243 0.9700 . . no
C24A H241 0.9600 . . no
C1B C2B 1.501(5) . 2_665 no
C11B C12B 1.500(8) . . no
C12B C13B 1.485(8) . . no
C13B C14B 1.515(9) . . no
C21B C22B 1.511(6) . . no
C22B C23B 1.517(7) . . no
C23B C24B 1.517(7) . . no
C11B H271 0.9800 . . no
C11B H272 0.9700 . . no
C12B H14D 0.9900 . . no
C12B H282 0.9800 . . no
C13B H291 0.9700 . . no
C13B H292 0.9800 . . no
C14B H301 0.9700 . . no
C14B H302 0.9700 . . no
C14B H303 0.9700 . . no
C21B H21C 0.9600 . . no
C21B H311 0.9700 . . no
C22B H22C 0.9700 . . no
C22B H322 0.9700 . . no
C23B H331 0.9700 . . no
C23B H332 0.9800 . . no
C24B H24E 0.9600 . . no
C24B H341 0.9600 . . no
C24B H343 0.9700 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ni1 C22B 3.747(5) . 1_656 no
Ni1 C23B 4.147(4) . 1_656 no
Ni1 C23B 4.147(4) . 2_676 no
Ni1 C22B 3.747(5) . 2_676 no
Ni2 C21A 3.540(5) . 1_554 no
Ni2 C22A 3.999(5) . 1_554 no
Ni2 C22A 3.999(5) . 2_666 no
Ni2 C21A 3.540(5) . 2_666 no
Ni2 N4A 3.843(4) . 2_666 no
Ni2 N4A 3.843(4) . 1_554 no
Ni1 H24E 3.5000 . 1_656 no
Ni1 H22C 2.8500 . 1_656 no
Ni1 H22C 2.8500 . 2_676 no
Ni1 H24E 3.5000 . 2_676 no
Ni2 H221 3.6100 . 1_554 no
Ni2 H4AA 3.3400 . 1_554 no
Ni2 H21A 2.7200 . 1_554 no
Ni2 H4AA 3.3400 . 2_666 no
Ni2 H21A 2.7200 . 2_666 no
Ni2 H221 3.6100 . 2_666 no
O1A N4A 2.803(5) . . no
O1A C21A 2.790(6) . . no
O1A C22A 3.151(6) . . no
O1A O2A 2.482(4) . 2_777 no
O1A N2A 2.967(5) . 2_777 no
O1B C11B 2.729(7) . . no
O1B N3B 2.790(5) . . no
O1B N2B 2.984(5) . . no
O1B O2B 2.444(5) . . no
O2A N3B 2.986(5) . 1_566 no
O2A C11A 2.858(5) . . no
O2A N3A 2.782(4) . . no
O2A N4B 3.004(4) . 2_676 no
O2A C12A 3.234(5) . . no
O2A N1A 2.986(4) . 2_777 no
O2A O1A 2.482(4) . 2_777 no
O2B N4B 2.849(4) . . no
O2B C22B 3.407(6) . . no
O2B N4A 3.126(5) . 1_554 no
O2B N3A 2.842(5) . 1_554 no
O2B O1B 2.444(5) . . no
O2B C21B 2.859(6) . . no
O2B N1B 2.951(5) . . no
O1A H14D 2.4800 . 2_766 no
O1A H222 2.6000 . . no
O1A H212 2.3200 . . no
O1B H122 2.7600 . 2_665 no
O1B H4AA 2.8900 . 1_554 no
O1B H271 2.3700 . . no
O1B H272 2.6500 . . no
O2A H4BA 2.2600 . 2_676 no
O2A H7 1.6600 . 2_777 no
O2A H14D 2.8500 . 1_566 no
O2A H3BA 2.1800 . 1_566 no
O2A H11A 2.4200 . . no
O2A H121 2.6500 . . no
O2A H291 2.8200 . 1_566 no
O2B H143 2.8400 . 2_665 no
O2B H4AA 2.3300 . 1_554 no
O2B H4 1.6300 . . no
O2B H5 2.0500 . 1_554 no
O2B H21C 2.3000 . . no
N1A C1A 2.302(5) . . no
N1A N2A 2.452(5) . . no
N1A O2A 2.986(4) . 2_777 no
N1A N2A 2.812(5) . 2_777 no
N1B C2B 2.314(5) . 2_665 no
N1B N2B 2.825(5) . . no
N1B N2B 2.438(5) . 2_665 no
N1B O2B 2.951(5) . . no
N2A C2A 2.324(5) . . no
N2A C12A 3.389(5) . . no
N2A N1A 2.452(5) . . no
N2A O1A 2.967(5) . 2_777 no
N2A N1A 2.812(5) . 2_777 no
N2B N1B 2.438(5) . 2_665 no
N2B O1B 2.984(5) . . no
N2B N1B 2.825(5) . . no
N2B C1B 2.309(5) . 2_665 no
N3A N4A 2.846(5) . . no
N3A O2B 2.842(5) . 1_556 no
N3A O2A 2.782(4) . . no
N3B O2A 2.986(5) . 1_544 no
N3B O1B 2.790(5) . . no
N3B N4B 2.869(5) . 2_665 no
N4A O2B 3.126(5) . 1_556 no
N4A N3A 2.846(5) . . no
N4A Ni2 3.843(4) . 2_666 no
N4A O1A 2.803(5) . . no
N4A Ni2 3.843(4) . 1_556 no
N4B O2A 3.004(4) . 2_676 no
N4B O2B 2.849(4) . . no
N4B N3B 2.869(5) . 2_665 no
N1A H212 2.8700 . . no
N2A H22C 2.9400 . 2_676 no
N2A H4BA 2.7900 . 2_676 no
N2A H121 2.8600 . . no
N2A H7 2.3100 . 2_777 no
N2B H4 2.3100 . . no
N2B H21C 2.9000 . . no
N2B H4AA 2.7400 . 1_554 no
N3A H311 2.7700 . 2_676 no
N3A H21C 2.8000 . 1_556 no
N3A H131 2.7100 . . no
N3A H4AA 2.4900 . . no
N3B H291 2.7600 . . no
N3B H4BA 2.5300 . 2_665 no
N4A H5 2.5900 . . no
N4B H3BA 2.5300 . 2_665 no
C1A C13A 3.455(5) . . no
C1A C21B 3.418(6) . 2_676 no
C11A O2A 2.858(5) . . no
C11B O1B 2.729(7) . . no
C12A N2A 3.389(5) . . no
C12A O2A 3.234(5) . . no
C13A C1A 3.455(5) . . no
C21A O1A 2.790(6) . . no
C21A Ni2 3.540(5) . 2_666 no
C21A Ni2 3.540(5) . 1_556 no
C21B C1A 3.418(6) . 2_676 no
C21B O2B 2.859(6) . . no
C22A Ni2 3.999(5) . 2_666 no
C22A Ni2 3.999(5) . 1_556 no
C22A O1A 3.151(6) . . no
C22B Ni1 3.747(5) . 1_454 no
C22B O2B 3.407(6) . . no
C22B Ni1 3.747(5) . 2_676 no
C23B Ni1 4.147(4) . 1_454 no
C23B Ni1 4.147(4) . 2_676 no
C1A H4BA 3.0400 . 2_676 no
C1A H131 2.9000 . . no
C1A H121 2.8700 . . no
C1A H311 2.6900 . 2_676 no
C1B H221 3.0100 . 1_554 no
C2A H331 2.9800 . 2_676 no
C13A H132 3.0600 . 2_666 no
C13B H3BA 2.8400 . . no
C21B H5 3.1000 . 1_554 no
H3BA H291 2.3200 . . no
H3BA N4B 2.5300 . 2_665 no
H3BA H4BA 1.9700 . 2_665 no
H3BA H14D 2.4700 . . no
H3BA O2A 2.1800 . 1_544 no
H3BA C13B 2.8400 . . no
H4BA O2A 2.2600 . 2_676 no
H4BA H3BA 1.9700 . 2_665 no
H4BA N2A 2.7900 . 2_676 no
H4BA N3B 2.5300 . 2_665 no
H4BA C1A 3.0400 . 2_676 no
H4AA O1B 2.8900 . 1_556 no
H4AA O2B 2.3300 . 1_556 no
H4AA N2B 2.7400 . 1_556 no
H4AA Ni2 3.3400 . 1_556 no
H4AA Ni2 3.3400 . 2_666 no
H4AA N3A 2.4900 . . no
H4AA H4 2.5400 . 1_556 no
H4AA H5 2.0800 . . no
H4 N2B 2.3100 . . no
H4 H4AA 2.5400 . 1_554 no
H4 O2B 1.6300 . . no
H5 C21B 3.1000 . 1_556 no
H5 O2B 2.0500 . 1_556 no
H5 N4A 2.5900 . . no
H5 H4AA 2.0800 . . no
H5 H21C 2.1700 . 1_556 no
H7 O2A 1.6600 . 2_777 no
H7 N2A 2.3100 . 2_777 no
H7 H14D 2.2500 . 2_766 no
H11A H291 2.4800 . 1_566 no
H11A O2A 2.4200 . . no
H14D O2A 2.8500 . 1_544 no
H14D O1A 2.4800 . 2_766 no
H14D H3BA 2.4700 . . no
H14D H302 2.5400 . . no
H14D H7 2.2500 . 2_766 no
H21A Ni2 2.7200 . 1_556 no
H21A Ni2 2.7200 . 2_666 no
H21A H231 2.5100 . . no
H21C N2B 2.9000 . . no
H21C O2B 2.3000 . . no
H21C N3A 2.8000 . 1_554 no
H21C H5 2.1700 . 1_554 no
H22C Ni1 2.8500 . 1_454 no
H22C N2A 2.9400 . 2_676 no
H22C H24E 2.5100 . . no
H22C Ni1 2.8500 . 2_676 no
H24E Ni1 3.5000 . 1_454 no
H24E H22C 2.5100 . . no
H24E Ni1 3.5000 . 2_676 no
H112 H132 2.5800 . . no
H121 H142 2.5900 . . no
H121 O2A 2.6500 . . no
H121 N2A 2.8600 . . no
H121 C1A 2.8700 . . no
H122 H143 2.5100 . . no
H122 O1B 2.7600 . 2_665 no
H131 N3A 2.7100 . . no
H131 C1A 2.9000 . . no
H132 H132 2.3400 . 2_666 no
H132 H112 2.5800 . . no
H132 C13A 3.0600 . 2_666 no
H142 H121 2.5900 . . no
H143 H122 2.5100 . . no
H143 O2B 2.8400 . 2_665 no
H212 O1A 2.3200 . . no
H212 H303 2.5200 . 1_567 no
H212 N1A 2.8700 . . no
H212 H232 2.5100 . . no
H221 Ni2 3.6100 . 1_556 no
H221 Ni2 3.6100 . 2_666 no
H221 C1B 3.0100 . 1_556 no
H221 H242 2.5400 . . no
H222 O1A 2.6000 . . no
H222 H243 2.5100 . . no
H231 H21A 2.5100 . . no
H232 H212 2.5100 . . no
H242 H221 2.5400 . . no
H243 H222 2.5100 . . no
H271 O1B 2.3700 . . no
H271 H292 2.5300 . . no
H272 O1B 2.6500 . . no
H282 H303 2.5100 . . no
H282 H332 2.4700 . 2_664 no
H282 H341 2.5800 . 2_664 no
H291 O2A 2.8200 . 1_544 no
H291 N3B 2.7600 . . no
H291 H3BA 2.3200 . . no
H291 H11A 2.4800 . 1_544 no
H292 H271 2.5300 . . no
H302 H14D 2.5400 . . no
H303 H212 2.5200 . 1_543 no
H303 H282 2.5100 . . no
H311 H331 2.4100 . . no
H311 N3A 2.7700 . 2_676 no
H311 C1A 2.6900 . 2_676 no
H322 H343 2.6000 . . no
H331 H311 2.4100 . . no
H331 C2A 2.9800 . 2_676 no
H332 H282 2.4700 . 2_664 no
H341 H282 2.5800 . 2_664 no
H343 H322 2.6000 . . no
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
_geom_hbond_publ_flag
N3B H3BA O2A 0.8600 2.1800 2.986(5) 156.00 1_544 yes
N4B H4BA O2A 0.8400 2.2600 3.004(4) 148.00 2_676 yes
N4A H4AA O2B 0.8600 2.3300 3.126(5) 156.00 1_556 yes
O1B H4 O2B 0.8200 1.6300 2.444(5) 170.00 . yes
N3A H5 O2B 0.8500 2.0500 2.842(5) 154.00 1_556 yes
O1A H7 O2A 0.8300 1.6600 2.482(4) 171.00 2_777 yes
C11A H11A O2A 0.9800 2.4200 2.858(5) 106.00 . yes
C12B H14D O1A 0.9900 2.4800 3.427(6) 162.00 2_766 yes
C21B H21C O2B 0.9600 2.3000 2.859(6) 116.00 . yes
C21A H212 O1A 0.9600 2.3200 2.790(6) 109.00 . yes
C11B H271 O1B 0.9800 2.3700 2.729(7) 101.00 . yes
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
N2A Ni1 N1A O1A 178.9(3) . . . . no
N2A Ni1 N1A C2A 2.1(3) . . . . no
N2A Ni1 N1A O1A -1.1(3) 2_777 . . . no
N2A Ni1 N1A C2A -177.9(3) 2_777 . . . no
N1A Ni1 N2A O2A 172.0(3) . . . . no
N1A Ni1 N2A C1A -2.2(3) . . . . no
N1A Ni1 N2A O2A -8.0(3) 2_777 . . . no
N1A Ni1 N2A C1A 177.8(3) 2_777 . . . no
N2B Ni2 N1B O1B -2.1(3) . . . . no
N2B Ni2 N1B C1B 176.0(3) . . . . no
N2B Ni2 N1B O1B 178.0(3) 2_665 . . . no
N2B Ni2 N1B C1B -4.0(3) 2_665 . . . no
N1B Ni2 N2B O2B -4.6(3) . . . . no
N1B Ni2 N2B C2B 178.2(3) . . . . no
N1B Ni2 N2B O2B 175.4(3) 2_665 . . . no
N1B Ni2 N2B C2B -1.9(3) 2_665 . . . no
Ni1 N1A C2A C1A -1.6(4) . . . . no
O1A N1A C2A N4A 2.8(6) . . . . no
O1A N1A C2A C1A -178.5(3) . . . . no
Ni1 N1A C2A N4A 179.7(3) . . . . no
Ni1 N2A C1A C2A 1.9(4) . . . . no
O2A N2A C1A N3A 2.5(5) . . . . no
Ni1 N2A C1A N3A 177.0(3) . . . . no
O2A N2A C1A C2A -172.6(3) . . . . no
C11A N3A C1A N2A 36.2(6) . . . . no
C11A N3A C1A C2A -149.1(4) . . . . no
C1A N3A C11A C12A 51.1(6) . . . . no
C21A N4A C2A N1A 9.5(7) . . . . no
C21A N4A C2A C1A -169.1(4) . . . . no
C2A N4A C21A C22A -91.4(5) . . . . no
Ni2 N1B C1B N3B -174.3(3) . . . . no
Ni2 N1B C1B C2B 5.0(4) . . . 2_665 no
O1B N1B C1B N3B 3.9(6) . . . . no
O1B N1B C1B C2B -176.8(3) . . . 2_665 no
Ni2 N2B C2B N4B 175.3(3) . . . . no
Ni2 N2B C2B C1B -0.3(4) . . . 2_665 no
O2B N2B C2B N4B -2.0(6) . . . . no
O2B N2B C2B C1B -177.6(3) . . . 2_665 no
C11B N3B C1B C2B -165.0(4) . . . 2_665 no
C11B N3B C1B N1B 14.3(7) . . . . no
C1B N3B C11B C12B 176.6(4) . . . . no
C2B N4B C21B C22B 78.0(5) . . . . no
C21B N4B C2B N2B 17.8(6) . . . . no
C21B N4B C2B C1B -167.0(4) . . . 2_665 no
N2A C1A C2A N1A -0.2(4) . . . . no
N2A C1A C2A N4A 178.6(3) . . . . no
N3A C1A C2A N1A -175.7(3) . . . . no
N3A C1A C2A N4A 3.2(5) . . . . no
N3A C11A C12A C13A 53.4(5) . . . . no
C11A C12A C13A C14A 174.7(4) . . . . no
N4A C21A C22A C23A -176.1(4) . . . . no
C21A C22A C23A C24A -176.2(4) . . . . no
N1B C1B C2B N2B -3.3(4) . . 2_665 2_665 no
N1B C1B C2B N4B 172.7(3) . . 2_665 2_665 no
N3B C1B C2B N2B 176.0(4) . . 2_665 2_665 no
N3B C1B C2B N4B -8.0(5) . . 2_665 2_665 no
N3B C11B C12B C13B 63.8(6) . . . . no
C11B C12B C13B C14B 178.4(5) . . . . no
N4B C21B C22B C23B 170.3(4) . . . . no
C21B C22B C23B C24B -176.0(4) . . . . no
