#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307596.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_4307596
loop_
_publ_author_name
'Guillem Aromí'
'Patrick Gamez'
'J. Krzystek'
'Huub Kooijman'
'Anthony L. Spek'
'Elizabeth J. MacLean'
'Simon J. Teat'
'Harriott Nowell'
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
    Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       h.kooijman@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. H. Kooijman'
_publ_contact_author_phone       '+31 30 2532533'
_publ_section_title
;
Novel Linear Transition Metal Clusters of a Heptadentate Bis-β-diketone
Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2519
_journal_page_last               2529
_journal_paper_doi               10.1021/ic062075v
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C68 H52 N4 Ni2 O14, 2(C5 H5 N)'
_chemical_formula_sum            'C78 H62 N6 Ni2 O14'
_chemical_formula_weight         1424.72
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                103.625(15)
_cell_angle_beta                 90.170(15)
_cell_angle_gamma                106.18(2)
_cell_formula_units_Z            1
_cell_length_a                   8.929(2)
_cell_length_b                   11.205(2)
_cell_length_c                   17.579(6)
_cell_measurement_reflns_used    298
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1637.1(8)
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1998)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43939
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fₒ²)+(0.0363P)²+0.48P] where P=(Fₒ²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                5679
_reflns_number_total             7480
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic062075vsi20061030_124021_3.cif
_cod_data_source_block           1
_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_database_code               4307596
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_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni Uani 0.29802(3) 0.42253(2) 0.18337(1) 1.000 0.0198(1) . .
O1 O Uani 0.15646(17) 0.52288(13) 0.41415(8) 1.000 0.0309(5) . .
O2 O Uani 0.23668(14) 0.53479(11) 0.27790(7) 1.000 0.0225(4) . .
O3 O Uani 0.41848(14) 0.58577(11) 0.15472(7) 1.000 0.0226(4) . .
O4 O Uani 0.58201(16) 0.63593(12) 0.04602(8) 1.000 0.0263(4) . .
O5 O Uani 0.62567(14) 0.68180(11) -0.09268(7) 1.000 0.0223(4) . .
O6 O Uani 0.82500(14) 0.74088(11) -0.20972(7) 1.000 0.0223(4) . .
O7 O Uani 1.04111(18) 0.79975(15) -0.29863(9) 1.000 0.0393(5) . .
N70 N Uani 0.49175(17) 0.42660(14) 0.25372(9) 1.000 0.0210(5) . .
N80 N Uani 0.08857(18) 0.41033(14) 0.11757(9) 1.000 0.0250(5) . .
C20 C Uani 0.2438(2) 0.65470(17) 0.28984(10) 1.000 0.0204(5) . .
C21 C Uani 0.1647(2) 0.70433(17) 0.35946(10) 1.000 0.0202(5) . .
C22 C Uani 0.1268(2) 0.63711(17) 0.41855(11) 1.000 0.0225(6) . .
C23 C Uani 0.0582(2) 0.68619(18) 0.48499(11) 1.000 0.0266(6) . .
C24 C Uani 0.0244(2) 0.80079(19) 0.49316(12) 1.000 0.0308(7) . .
C25 C Uani 0.0558(2) 0.86692(19) 0.43497(12) 1.000 0.0322(7) . .
C26 C Uani 0.1249(2) 0.81937(18) 0.36928(11) 1.000 0.0262(6) . .
C30 C Uani 0.4067(2) 0.70029(17) 0.17914(10) 1.000 0.0200(5) . .
C31 C Uani 0.3216(2) 0.73513(17) 0.24348(11) 1.000 0.0221(6) . .
C40 C Uani 0.5685(2) 0.75556(17) 0.06795(10) 1.000 0.0196(5) . .
C41 C Uani 0.6371(2) 0.84232(16) 0.02218(10) 1.000 0.0199(5) . .
C42 C Uani 0.4895(2) 0.79480(17) 0.13530(10) 1.000 0.0196(5) . .
C43 C Uani 0.6385(2) 0.96960(18) 0.04913(11) 1.000 0.0256(6) . .
C44 C Uani 0.4926(2) 0.92444(18) 0.15789(11) 1.000 0.0260(6) . .
C45 C Uani 0.5683(2) 1.01051(18) 0.11677(12) 1.000 0.0300(7) . .
C50 C Uani 0.6955(2) 0.79600(17) -0.05613(11) 1.000 0.0204(6) . .
C51 C Uani 0.8156(2) 0.88056(18) -0.08595(11) 1.000 0.0233(6) . .
C60 C Uani 0.8676(2) 0.85314(17) -0.16122(11) 1.000 0.0216(6) . .
C61 C Uani 0.9766(2) 0.95509(18) -0.19195(11) 1.000 0.0247(6) . .
C62 C Uani 1.0564(2) 0.9227(2) -0.25917(12) 1.000 0.0286(7) . .
C63 C Uani 1.1563(2) 1.0185(2) -0.28869(14) 1.000 0.0400(8) . .
C64 C Uani 1.1756(3) 1.1451(2) -0.25286(15) 1.000 0.0466(8) . .
C65 C Uani 1.0974(3) 1.1795(2) -0.18753(14) 1.000 0.0471(8) . .
C66 C Uani 1.0001(3) 1.0852(2) -0.15787(13) 1.000 0.0377(7) . .
C71 C Uani 0.5304(2) 0.31857(18) 0.25256(12) 1.000 0.0262(6) . .
C72 C Uani 0.6587(2) 0.3160(2) 0.29498(13) 1.000 0.0326(7) . .
C73 C Uani 0.7529(2) 0.4294(2) 0.34118(13) 1.000 0.0371(8) . .
C74 C Uani 0.7150(2) 0.5415(2) 0.34367(13) 1.000 0.0372(7) . .
C75 C Uani 0.5840(2) 0.53587(19) 0.29939(12) 1.000 0.0290(6) . .
C81 C Uani -0.0366(2) 0.4261(2) 0.15555(13) 1.000 0.0370(7) . .
C82 C Uani -0.1807(3) 0.4072(3) 0.11844(16) 1.000 0.0515(9) . .
C83 C Uani -0.1987(3) 0.3671(2) 0.03818(16) 1.000 0.0500(9) . .
C84 C Uani -0.0709(3) 0.3496(2) -0.00215(14) 1.000 0.0446(8) . .
C85 C Uani 0.0701(3) 0.37294(19) 0.03909(12) 1.000 0.0328(7) . .
N90 N Uani 0.3744(2) 0.0824(2) 0.35010(12) 1.000 0.0506(8) . .
C91 C Uani 0.4787(3) 0.0680(2) 0.39766(16) 1.000 0.0506(9) . .
C92 C Uani 0.5381(3) 0.1518(3) 0.46816(16) 1.000 0.0547(9) . .
C93 C Uani 0.4872(3) 0.2576(3) 0.49282(16) 1.000 0.0585(10) . .
C94 C Uani 0.3757(3) 0.2758(3) 0.44573(17) 1.000 0.0573(10) . .
C95 C Uani 0.3237(3) 0.1845(3) 0.37527(15) 1.000 0.0503(9) . .
H1A H Uiso 0.188(3) 0.502(2) 0.3677(14) 1.000 0.0460 . .
H4A H Uiso 0.529(3) 0.593(2) 0.0753(13) 1.000 0.0390 . .
H7A H Uiso 0.961(3) 0.753(2) -0.2780(15) 1.000 0.0590 . .
H23 H Uiso 0.03460 0.64060 0.52470 1.000 0.0320 calc R
H24 H Uiso -0.02080 0.83490 0.53910 1.000 0.0370 calc R
H25 H Uiso 0.02970 0.94500 0.44040 1.000 0.0390 calc R
H26 H Uiso 0.14610 0.86550 0.32970 1.000 0.0320 calc R
H31 H Uiso 0.31620 0.82100 0.25670 1.000 0.0270 calc R
H43 H Uiso 0.68860 1.03000 0.02060 1.000 0.0310 calc R
H44 H Uiso 0.44100 0.95310 0.20280 1.000 0.0310 calc R
H45 H Uiso 0.57270 1.09840 0.13460 1.000 0.0360 calc R
H51 H Uiso 0.86480 0.96240 -0.05230 1.000 0.0280 calc R
H63 H Uiso 1.21100 0.99600 -0.33360 1.000 0.0480 calc R
H64 H Uiso 1.24370 1.20980 -0.27330 1.000 0.0560 calc R
H65 H Uiso 1.11060 1.26740 -0.16330 1.000 0.0570 calc R
H66 H Uiso 0.94700 1.10960 -0.11270 1.000 0.0450 calc R
H71 H Uiso 0.46580 0.24000 0.22080 1.000 0.0310 calc R
H72 H Uiso 0.68190 0.23740 0.29240 1.000 0.0390 calc R
H73 H Uiso 0.84260 0.43050 0.37090 1.000 0.0450 calc R
H74 H Uiso 0.77780 0.62100 0.37520 1.000 0.0450 calc R
H75 H Uiso 0.55810 0.61320 0.30140 1.000 0.0350 calc R
H81 H Uiso -0.02580 0.45170 0.21130 1.000 0.0440 calc R
H82 H Uiso -0.26560 0.42160 0.14790 1.000 0.0620 calc R
H83 H Uiso -0.29690 0.35170 0.01090 1.000 0.0600 calc R
H84 H Uiso -0.08000 0.32180 -0.05780 1.000 0.0530 calc R
H85 H Uiso 0.15760 0.36200 0.01070 1.000 0.0390 calc R
H91 H Uiso 0.51500 -0.00550 0.38190 1.000 0.0610 calc R
H92 H Uiso 0.61400 0.13640 0.49960 1.000 0.0660 calc R
H93 H Uiso 0.52760 0.31760 0.54140 1.000 0.0700 calc R
H94 H Uiso 0.33610 0.34770 0.46090 1.000 0.0690 calc R
H95 H Uiso 0.24630 0.19600 0.34280 1.000 0.0600 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
O2 Ni1 O3 87.13(5) . . . yes
O2 Ni1 N70 87.64(6) . . . yes
O2 Ni1 N80 90.42(6) . . . yes
O2 Ni1 O5 175.93(6) . . 2_665 yes
O2 Ni1 O6 93.40(5) . . 2_665 yes
O3 Ni1 N70 91.38(6) . . . yes
O3 Ni1 N80 92.66(6) . . . yes
O3 Ni1 O5 90.64(5) . . 2_665 yes
O3 Ni1 O6 178.73(5) . . 2_665 yes
N70 Ni1 N80 175.42(6) . . . yes
O5 Ni1 N70 89.02(6) 2_665 . . yes
O6 Ni1 N70 89.79(6) 2_665 . . yes
O5 Ni1 N80 93.09(6) 2_665 . . yes
O6 Ni1 N80 86.19(6) 2_665 . . yes
O5 Ni1 O6 88.89(5) 2_665 . 2_665 yes
Ni1 O2 C20 127.91(11) . . . yes
Ni1 O3 C30 129.35(12) . . . yes
Ni1 O5 C50 125.92(12) 2_665 . . yes
Ni1 O6 C60 125.46(12) 2_665 . . yes
C22 O1 H1A 105.0(15) . . . no
C40 O4 H4A 107.8(16) . . . no
C62 O7 H7A 104.5(16) . . . no
Ni1 N70 C75 122.12(13) . . . yes
Ni1 N70 C71 120.74(13) . . . yes
C71 N70 C75 117.11(17) . . . yes
C81 N80 C85 117.06(19) . . . yes
Ni1 N80 C85 123.03(16) . . . yes
Ni1 N80 C81 119.46(13) . . . yes
C91 N90 C95 115.9(2) . . . yes
O2 C20 C31 124.33(16) . . . yes
C21 C20 C31 121.09(17) . . . no
O2 C20 C21 114.56(16) . . . yes
C20 C21 C22 121.01(17) . . . no
C20 C21 C26 121.68(16) . . . no
C22 C21 C26 117.31(16) . . . no
O1 C22 C21 122.32(17) . . . yes
C21 C22 C23 120.86(17) . . . no
O1 C22 C23 116.82(17) . . . yes
C22 C23 C24 119.95(18) . . . no
C23 C24 C25 120.47(19) . . . no
C24 C25 C26 119.88(19) . . . no
C21 C26 C25 121.49(18) . . . no
O3 C30 C31 122.43(17) . . . yes
C31 C30 C42 121.51(17) . . . no
O3 C30 C42 116.06(15) . . . yes
C20 C31 C30 125.88(18) . . . no
O4 C40 C41 117.78(16) . . . yes
O4 C40 C42 121.40(16) . . . yes
C41 C40 C42 120.82(17) . . . no
C40 C41 C43 118.10(16) . . . no
C43 C41 C50 120.91(16) . . . no
C40 C41 C50 120.83(16) . . . no
C30 C42 C40 120.37(16) . . . no
C30 C42 C44 122.04(16) . . . no
C40 C42 C44 117.59(17) . . . no
C41 C43 C45 121.50(18) . . . no
C42 C44 C45 121.57(18) . . . no
C43 C45 C44 120.15(19) . . . no
O5 C50 C51 124.41(17) . . . yes
C41 C50 C51 119.84(17) . . . no
O5 C50 C41 115.68(16) . . . yes
C50 C51 C60 125.01(18) . . . no
O6 C60 C51 124.05(17) . . . yes
O6 C60 C61 114.91(16) . . . yes
C51 C60 C61 121.03(17) . . . no
C60 C61 C66 122.19(18) . . . no
C62 C61 C66 117.25(19) . . . no
C60 C61 C62 120.52(18) . . . no
O7 C62 C61 122.98(19) . . . yes
O7 C62 C63 116.61(18) . . . yes
C61 C62 C63 120.4(2) . . . no
C62 C63 C64 120.0(2) . . . no
C63 C64 C65 120.8(2) . . . no
C64 C65 C66 119.3(2) . . . no
C61 C66 C65 122.3(2) . . . no
N70 C71 C72 123.34(19) . . . yes
C71 C72 C73 118.8(2) . . . no
C72 C73 C74 118.94(19) . . . no
C73 C74 C75 118.7(2) . . . no
N70 C75 C74 123.13(19) . . . yes
N80 C81 C82 123.7(2) . . . yes
C81 C82 C83 118.7(2) . . . no
C82 C83 C84 118.5(3) . . . no
C83 C84 C85 119.4(2) . . . no
N80 C85 C84 122.7(2) . . . yes
C24 C23 H23 120.00 . . . no
C22 C23 H23 120.00 . . . no
C25 C24 H24 120.00 . . . no
C23 C24 H24 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C21 C26 H26 119.00 . . . no
C25 C26 H26 119.00 . . . no
C30 C31 H31 117.00 . . . no
C20 C31 H31 117.00 . . . no
C41 C43 H43 119.00 . . . no
C45 C43 H43 119.00 . . . no
C45 C44 H44 119.00 . . . no
C42 C44 H44 119.00 . . . no
C43 C45 H45 120.00 . . . no
C44 C45 H45 120.00 . . . no
C60 C51 H51 117.00 . . . no
C50 C51 H51 118.00 . . . no
C64 C63 H63 120.00 . . . no
C62 C63 H63 120.00 . . . no
C63 C64 H64 120.00 . . . no
C65 C64 H64 120.00 . . . no
C64 C65 H65 120.00 . . . no
C66 C65 H65 120.00 . . . no
C65 C66 H66 119.00 . . . no
C61 C66 H66 119.00 . . . no
N70 C71 H71 118.00 . . . no
C72 C71 H71 118.00 . . . no
C73 C72 H72 121.00 . . . no
C71 C72 H72 121.00 . . . no
C72 C73 H73 121.00 . . . no
C74 C73 H73 121.00 . . . no
C75 C74 H74 121.00 . . . no
C73 C74 H74 121.00 . . . no
N70 C75 H75 118.00 . . . no
C74 C75 H75 118.00 . . . no
C82 C81 H81 118.00 . . . no
N80 C81 H81 118.00 . . . no
C81 C82 H82 121.00 . . . no
C83 C82 H82 121.00 . . . no
C84 C83 H83 121.00 . . . no
C82 C83 H83 121.00 . . . no
C83 C84 H84 120.00 . . . no
C85 C84 H84 120.00 . . . no
N80 C85 H85 119.00 . . . no
C84 C85 H85 119.00 . . . no
N90 C91 C92 124.4(2) . . . yes
C91 C92 C93 119.3(3) . . . no
C92 C93 C94 118.6(3) . . . no
C93 C94 C95 117.2(3) . . . no
N90 C95 C94 124.7(3) . . . yes
N90 C91 H91 118.00 . . . no
C92 C91 H91 118.00 . . . no
C91 C92 H92 120.00 . . . no
C93 C92 H92 120.00 . . . no
C92 C93 H93 121.00 . . . no
C94 C93 H93 121.00 . . . no
C93 C94 H94 121.00 . . . no
C95 C94 H94 121.00 . . . no
N90 C95 H95 118.00 . . . no
C94 C95 H95 118.00 . . . 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 O2 2.0120(14) . . yes
Ni1 O3 2.0241(14) . . yes
Ni1 N70 2.1073(17) . . yes
Ni1 N80 2.1504(18) . . yes
Ni1 O5 1.9862(14) . 2_665 yes
Ni1 O6 2.0138(14) . 2_665 yes
O1 C22 1.363(2) . . yes
O2 C20 1.293(2) . . yes
O3 C30 1.288(2) . . yes
O4 C40 1.344(2) . . yes
O5 C50 1.267(2) . . yes
O6 C60 1.296(2) . . yes
O7 C62 1.357(3) . . yes
O1 H1A 0.87(2) . . no
O4 H4A 0.84(2) . . no
O7 H7A 0.89(3) . . no
N70 C71 1.344(3) . . yes
N70 C75 1.339(3) . . yes
N80 C85 1.339(3) . . yes
N80 C81 1.336(3) . . yes
N90 C95 1.327(4) . . yes
N90 C91 1.317(3) . . yes
C20 C21 1.486(3) . . no
C20 C31 1.400(3) . . no
C21 C26 1.403(3) . . no
C21 C22 1.411(3) . . no
C22 C23 1.390(3) . . no
C23 C24 1.375(3) . . no
C24 C25 1.385(3) . . no
C25 C26 1.377(3) . . no
C30 C42 1.488(3) . . no
C30 C31 1.404(3) . . no
C40 C41 1.417(3) . . no
C40 C42 1.423(3) . . no
C41 C43 1.389(3) . . no
C41 C50 1.502(3) . . no
C42 C44 1.405(3) . . no
C43 C45 1.387(3) . . no
C44 C45 1.370(3) . . no
C50 C51 1.412(3) . . no
C51 C60 1.397(3) . . no
C60 C61 1.489(3) . . no
C61 C62 1.408(3) . . no
C61 C66 1.395(3) . . no
C62 C63 1.396(3) . . no
C63 C64 1.372(3) . . no
C64 C65 1.379(4) . . no
C65 C66 1.376(3) . . no
C71 C72 1.376(3) . . no
C72 C73 1.377(3) . . no
C73 C74 1.380(3) . . no
C74 C75 1.382(3) . . no
C81 C82 1.380(3) . . no
C82 C83 1.370(4) . . no
C83 C84 1.381(4) . . no
C84 C85 1.379(4) . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C31 H31 0.9500 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C51 H51 0.9500 . . no
C63 H63 0.9500 . . no
C64 H64 0.9500 . . no
C65 H65 0.9500 . . no
C66 H66 0.9500 . . no
C71 H71 0.9500 . . no
C72 H72 0.9500 . . no
C73 H73 0.9500 . . no
C74 H74 0.9500 . . no
C75 H75 0.9500 . . no
C81 H81 0.9500 . . no
C82 H82 0.9500 . . no
C83 H83 0.9500 . . no
C84 H84 0.9500 . . no
C85 H85 0.9500 . . no
C91 C92 1.367(4) . . no
C92 C93 1.364(4) . . no
C93 C94 1.381(4) . . no
C94 C95 1.390(4) . . no
C91 H91 0.9500 . . no
C92 H92 0.9500 . . no
C93 H93 0.9500 . . no
C94 H94 0.9500 . . no
C95 H95 0.9500 . . 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 H1A 3.38(2) . . no
Ni1 H4A 3.32(2) . . no
Ni1 H7A 3.32(2) . 2_665 no
O1 O2 2.525(2) . . no
O2 C30 2.953(2) . . no
O2 C75 3.119(3) . . no
O2 C81 3.024(3) . . no
O2 O1 2.525(2) . . no
O2 O3 2.782(2) . . no
O2 N70 2.853(2) . . no
O2 N80 2.956(2) . . no
O2 O6 2.930(2) . 2_665 no
O3 N70 2.957(2) . . no
O3 N80 3.021(2) . . no
O3 O4 2.483(2) . . no
O3 C20 2.916(2) . . no
O3 C75 3.174(3) . . no
O3 O2 2.782(2) . . no
O3 O5 2.852(2) . 2_665 no
O4 O4 3.036(2) . 2_665 no
O4 O3 2.483(2) . . no
O4 O5 2.616(2) . . no
O5 N80 3.005(2) . 2_665 no
O5 O3 2.852(2) . 2_665 no
O5 C85 3.135(3) . 2_665 no
O5 C71 3.132(3) . 2_665 no
O5 N70 2.871(2) . 2_665 no
O5 O6 2.801(2) . . no
O5 O4 2.616(2) . . no
O6 N80 2.847(2) . 2_665 no
O6 O2 2.930(2) . 2_665 no
O6 N70 2.909(2) . 2_665 no
O6 O5 2.801(2) . . no
O6 O7 2.529(2) . . no
O6 C71 3.107(3) . 2_665 no
O6 C81 3.283(3) . 2_665 no
O7 C72 3.293(3) . 2_765 no
O7 O6 2.529(2) . . no
O1 H23 2.5700 . 2_566 no
O1 H93 2.8800 . 2_666 no
O1 H73 2.7400 . 1_455 no
O2 H81 2.4500 . . no
O2 H75 2.7600 . . no
O2 H1A 1.73(2) . . no
O3 H75 2.7700 . . no
O3 H4A 1.72(2) . . no
O4 H83 2.7800 . 2_565 no
O4 H85 2.5300 . 2_665 no
O4 H4A 2.85(2) . 2_665 no
O5 H71 2.8000 . 2_665 no
O5 H85 2.6300 . 2_665 no
O6 H7A 1.71(3) . . no
O6 H95 2.7200 . 2_665 no
O6 H71 2.6700 . 2_665 no
O7 H72 2.6300 . 2_765 no
O7 H95 2.7000 . 2_665 no
N70 O2 2.853(2) . . no
N70 O3 2.957(2) . . no
N70 O5 2.871(2) . 2_665 no
N70 O6 2.909(2) . 2_665 no
N80 C50 3.398(3) . 2_665 no
N80 O2 2.956(2) . . no
N80 O3 3.021(2) . . no
N80 O5 3.005(2) . 2_665 no
N80 O6 2.847(2) . 2_665 no
N80 C60 3.342(3) . 2_665 no
N90 C72 3.427(3) . . no
N90 C26 3.252(3) . 1_545 no
N70 H82 2.8600 . 1_655 no
N90 H26 2.6500 . 1_545 no
N90 H44 2.8100 . 1_545 no
N90 H31 2.9000 . 1_545 no
C20 C81 3.456(3) . . no
C22 C93 3.540(4) . 2_666 no
C22 C92 3.509(4) . 2_666 no
C22 C73 3.545(3) . 1_455 no
C23 C92 3.549(4) . 2_666 no
C26 C64 3.535(3) . 2_675 no
C26 C91 3.524(3) . 1_565 no
C26 N90 3.252(3) . 1_565 no
C40 C65 3.447(3) . 2_775 no
C40 C83 3.535(3) . 2_565 no
C42 C64 3.443(3) . 2_775 no
C43 C43 3.322(3) . 2_675 no
C43 C45 3.531(3) . 2_675 no
C45 C43 3.531(3) . 2_675 no
C50 C85 3.244(3) . 2_665 no
C51 C85 3.536(3) . 2_665 no
C64 C26 3.535(3) . 2_675 no
C64 C42 3.443(3) . 2_775 no
C65 C40 3.447(3) . 2_775 no
C71 C82 3.593(4) . 1_655 no
C71 C95 3.213(4) . . no
C72 O7 3.293(3) . 2_765 no
C72 N90 3.427(3) . . no
C72 C95 3.415(4) . . no
C73 C22 3.545(3) . 1_655 no
C81 C20 3.456(3) . . no
C82 C71 3.593(4) . 1_455 no
C83 C85 3.414(3) . 2_565 no
C83 C40 3.535(3) . 2_565 no
C84 C85 3.321(3) . 2_565 no
C84 C84 3.236(3) . 2_565 no
C85 C51 3.536(3) . 2_665 no
C85 C83 3.414(3) . 2_565 no
C85 C50 3.244(3) . 2_665 no
C85 C84 3.321(3) . 2_565 no
C91 C26 3.524(3) . 1_545 no
C92 C22 3.509(4) . 2_666 no
C92 C23 3.549(4) . 2_666 no
C93 C22 3.540(4) . 2_666 no
C95 C71 3.213(4) . . no
C95 C72 3.415(4) . . no
C20 H81 2.8900 . . no
C20 H1A 2.38(2) . . no
C20 H75 2.9800 . . no
C21 H92 3.0200 . 2_666 no
C22 H73 2.8800 . 1_455 no
C22 H92 2.9800 . 2_666 no
C22 H93 3.0400 . 2_666 no
C23 H92 3.0200 . 2_666 no
C23 H74 2.9700 . 1_455 no
C24 H74 2.9600 . 1_455 no
C24 H25 2.9900 . 2_576 no
C25 H25 2.9200 . 2_576 no
C26 H31 2.6200 . . no
C30 H75 3.0200 . . no
C30 H4A 2.38(2) . . no
C31 H26 2.6700 . . no
C31 H44 2.6400 . . no
C40 H83 2.6100 . 2_565 no
C42 H83 2.9400 . 2_565 no
C43 H51 2.7000 . . no
C44 H31 2.6100 . . no
C50 H85 2.7300 . 2_665 no
C51 H43 2.6800 . . no
C51 H66 2.6600 . . no
C60 H71 2.9600 . 2_665 no
C60 H7A 2.37(3) . . no
C62 H95 2.8800 . 2_665 no
C66 H84 3.0800 . 1_665 no
C66 H51 2.6600 . . no
C71 H82 2.8100 . 1_655 no
C71 H45 2.9400 . 1_545 no
C72 H82 3.0900 . 1_655 no
C73 H81 3.0300 . 1_655 no
C75 H64 2.9800 . 2_775 no
C84 H66 2.9700 . 1_445 no
C95 H24 3.0800 . 2_566 no
H1A O2 1.73(2) . . no
H1A C20 2.38(2) . . no
H1A Ni1 3.38(2) . . no
H4A Ni1 3.32(2) . . no
H4A O3 1.72(2) . . no
H4A C30 2.38(2) . . no
H4A O4 2.85(2) . 2_665 no
H7A Ni1 3.32(2) . 2_665 no
H7A H95 2.4400 . 2_665 no
H7A C60 2.37(3) . . no
H7A O6 1.71(3) . . no
H23 H73 2.5200 . 2_666 no
H23 O1 2.5700 . 2_566 no
H24 H25 2.4300 . 2_576 no
H24 C95 3.0800 . 2_566 no
H25 H24 2.4300 . 2_576 no
H25 C24 2.9900 . 2_576 no
H25 C25 2.9200 . 2_576 no
H25 H25 2.3100 . 2_576 no
H26 H31 2.0800 . . no
H26 C31 2.6700 . . no
H26 N90 2.6500 . 1_565 no
H31 C44 2.6100 . . no
H31 H26 2.0800 . . no
H31 H44 2.0200 . . no
H31 C26 2.6200 . . no
H31 N90 2.9000 . 1_565 no
H43 C51 2.6800 . . no
H43 H51 2.2200 . . no
H44 N90 2.8100 . 1_565 no
H44 C31 2.6400 . . no
H44 H31 2.0200 . . no
H45 H71 2.3300 . 1_565 no
H45 C71 2.9400 . 1_565 no
H51 C43 2.7000 . . no
H51 C66 2.6600 . . no
H51 H43 2.2200 . . no
H51 H66 2.1300 . . no
H63 H91 2.5700 . 2_765 no
H64 C75 2.9800 . 2_775 no
H64 H75 2.4100 . 2_775 no
H66 C84 2.9700 . 1_665 no
H66 C51 2.6600 . . no
H66 H51 2.1300 . . no
H66 H84 2.4300 . 1_665 no
H71 O5 2.8000 . 2_665 no
H71 H45 2.3300 . 1_545 no
H71 O6 2.6700 . 2_665 no
H71 C60 2.9600 . 2_665 no
H72 O7 2.6300 . 2_765 no
H73 H23 2.5200 . 2_666 no
H73 O1 2.7400 . 1_655 no
H73 C22 2.8800 . 1_655 no
H74 C24 2.9600 . 1_655 no
H74 C23 2.9700 . 1_655 no
H75 C20 2.9800 . . no
H75 C30 3.0200 . . no
H75 O3 2.7700 . . no
H75 O2 2.7600 . . no
H75 H64 2.4100 . 2_775 no
H81 O2 2.4500 . . no
H81 C20 2.8900 . . no
H81 C73 3.0300 . 1_455 no
H82 C71 2.8100 . 1_455 no
H82 C72 3.0900 . 1_455 no
H82 N70 2.8600 . 1_455 no
H83 O4 2.7800 . 2_565 no
H83 C40 2.6100 . 2_565 no
H83 C42 2.9400 . 2_565 no
H84 H66 2.4300 . 1_445 no
H84 C66 3.0800 . 1_445 no
H85 O5 2.6300 . 2_665 no
H85 C50 2.7300 . 2_665 no
H85 O4 2.5300 . 2_665 no
H91 H63 2.5700 . 2_765 no
H92 C21 3.0200 . 2_666 no
H92 C22 2.9800 . 2_666 no
H92 C23 3.0200 . 2_666 no
H93 O1 2.8800 . 2_666 no
H93 C22 3.0400 . 2_666 no
H95 O6 2.7200 . 2_665 no
H95 O7 2.7000 . 2_665 no
H95 C62 2.8800 . 2_665 no
H95 H7A 2.4400 . 2_665 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
O1 H1A O2 0.87(2) 1.73(2) 2.525(2) 151(2) . yes
O4 H4A O3 0.84(2) 1.72(2) 2.483(2) 150(2) . yes
O7 H7A O6 0.89(3) 1.71(3) 2.529(2) 151(2) . yes
C23 H23 O1 0.9500 2.5700 3.432(3) 151.00 2_566 yes
C81 H81 O2 0.9500 2.4500 3.024(3) 119.00 . yes
C85 H85 O4 0.9500 2.5300 3.468(3) 170.00 2_665 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
O3 Ni1 O2 C20 16.99(15) . . . . no
N70 Ni1 O2 C20 108.50(15) . . . . no
N80 Ni1 O2 C20 -75.65(15) . . . . no
O6 Ni1 O2 C20 -161.86(15) 2_665 . . . no
O2 Ni1 O3 C30 -17.59(15) . . . . no
N70 Ni1 O3 C30 -105.16(15) . . . . no
N80 Ni1 O3 C30 72.69(15) . . . . no
O5 Ni1 O3 C30 165.81(15) 2_665 . . . no
O2 Ni1 N70 C71 134.59(15) . . . . no
O2 Ni1 N70 C75 -47.43(15) . . . . no
O3 Ni1 N70 C71 -138.35(15) . . . . no
O3 Ni1 N70 C75 39.64(15) . . . . no
O5 Ni1 N70 C71 -47.73(15) 2_665 . . . no
O5 Ni1 N70 C75 130.26(15) 2_665 . . . no
O6 Ni1 N70 C71 41.17(15) 2_665 . . . no
O6 Ni1 N70 C75 -140.85(15) 2_665 . . . no
O2 Ni1 N80 C81 -25.55(15) . . . . no
O2 Ni1 N80 C85 162.39(16) . . . . no
O3 Ni1 N80 C81 -112.69(15) . . . . no
O3 Ni1 N80 C85 75.25(16) . . . . no
O5 Ni1 N80 C81 156.52(15) 2_665 . . . no
O5 Ni1 N80 C85 -15.54(16) 2_665 . . . no
O6 Ni1 N80 C81 67.84(15) 2_665 . . . no
O6 Ni1 N80 C85 -104.22(16) 2_665 . . . no
O3 Ni1 O5 C50 -152.60(15) . . 2_665 2_665 no
N70 Ni1 O5 C50 116.03(15) . . 2_665 2_665 no
N80 Ni1 O5 C50 -59.90(15) . . 2_665 2_665 no
O2 Ni1 O6 C60 161.77(14) . . 2_665 2_665 no
N70 Ni1 O6 C60 -110.61(15) . . 2_665 2_665 no
N80 Ni1 O6 C60 71.58(15) . . 2_665 2_665 no
Ni1 O2 C20 C21 170.06(12) . . . . no
Ni1 O2 C20 C31 -11.4(3) . . . . no
Ni1 O3 C30 C31 12.0(3) . . . . no
Ni1 O3 C30 C42 -168.31(12) . . . . no
Ni1 O5 C50 C41 -164.56(12) 2_665 . . . no
Ni1 O5 C50 C51 18.6(3) 2_665 . . . no
Ni1 O6 C60 C51 -9.4(3) 2_665 . . . no
Ni1 O6 C60 C61 171.70(12) 2_665 . . . no
Ni1 N70 C71 C72 177.57(16) . . . . no
C75 N70 C71 C72 -0.5(3) . . . . no
Ni1 N70 C75 C74 -177.45(16) . . . . no
C71 N70 C75 C74 0.6(3) . . . . no
Ni1 N80 C81 C82 -173.1(2) . . . . no
C85 N80 C81 C82 -0.6(3) . . . . no
Ni1 N80 C85 C84 171.49(16) . . . . no
C81 N80 C85 C84 -0.8(3) . . . . no
C91 N90 C95 C94 1.7(4) . . . . no
C95 N90 C91 C92 -1.7(4) . . . . no
O2 C20 C21 C26 -162.77(17) . . . . no
O2 C20 C21 C22 17.3(3) . . . . no
O2 C20 C31 C30 -2.0(3) . . . . no
C31 C20 C21 C22 -161.28(18) . . . . no
C31 C20 C21 C26 18.6(3) . . . . no
C21 C20 C31 C30 176.50(18) . . . . no
C26 C21 C22 O1 178.34(17) . . . . no
C26 C21 C22 C23 -2.4(3) . . . . no
C20 C21 C26 C25 -178.06(18) . . . . no
C22 C21 C26 C25 1.9(3) . . . . no
C20 C21 C22 C23 177.55(17) . . . . no
C20 C21 C22 O1 -1.7(3) . . . . no
O1 C22 C23 C24 -179.73(17) . . . . no
C21 C22 C23 C24 0.9(3) . . . . no
C22 C23 C24 C25 1.1(3) . . . . no
C23 C24 C25 C26 -1.6(3) . . . . no
C24 C25 C26 C21 0.1(3) . . . . no
C42 C30 C31 C20 -178.00(18) . . . . no
O3 C30 C31 C20 1.7(3) . . . . no
C31 C30 C42 C40 -176.90(17) . . . . no
O3 C30 C42 C40 3.4(3) . . . . no
O3 C30 C42 C44 -176.94(17) . . . . no
C31 C30 C42 C44 2.8(3) . . . . no
C42 C40 C41 C43 6.2(3) . . . . no
C42 C40 C41 C50 -169.23(17) . . . . no
O4 C40 C41 C50 11.4(3) . . . . no
O4 C40 C42 C44 174.59(17) . . . . no
C41 C40 C42 C30 174.97(17) . . . . no
O4 C40 C42 C30 -5.7(3) . . . . no
O4 C40 C41 C43 -173.16(17) . . . . no
C41 C40 C42 C44 -4.8(3) . . . . no
C50 C41 C43 C45 172.28(18) . . . . no
C40 C41 C50 O5 28.9(3) . . . . no
C43 C41 C50 O5 -146.41(18) . . . . no
C43 C41 C50 C51 30.6(3) . . . . no
C40 C41 C50 C51 -154.12(18) . . . . no
C40 C41 C43 C45 -3.2(3) . . . . no
C40 C42 C44 C45 0.2(3) . . . . no
C30 C42 C44 C45 -179.54(18) . . . . no
C41 C43 C45 C44 -1.3(3) . . . . no
C42 C44 C45 C43 2.9(3) . . . . no
C41 C50 C51 C60 -172.67(18) . . . . no
O5 C50 C51 C60 4.0(3) . . . . no
C50 C51 C60 O6 -8.8(3) . . . . no
C50 C51 C60 C61 170.08(18) . . . . no
O6 C60 C61 C62 -15.8(3) . . . . no
C51 C60 C61 C66 -17.0(3) . . . . no
O6 C60 C61 C66 161.92(19) . . . . no
C51 C60 C61 C62 165.25(18) . . . . no
C60 C61 C62 O7 -0.9(3) . . . . no
C66 C61 C62 C63 1.0(3) . . . . no
C60 C61 C62 C63 178.82(18) . . . . no
C66 C61 C62 O7 -178.7(2) . . . . no
C62 C61 C66 C65 -0.4(3) . . . . no
C60 C61 C66 C65 -178.1(2) . . . . no
C61 C62 C63 C64 -0.9(3) . . . . no
O7 C62 C63 C64 178.8(2) . . . . no
C62 C63 C64 C65 0.1(4) . . . . no
C63 C64 C65 C66 0.6(4) . . . . no
C64 C65 C66 C61 -0.4(4) . . . . no
N70 C71 C72 C73 0.1(3) . . . . no
C71 C72 C73 C74 0.3(3) . . . . no
C72 C73 C74 C75 -0.2(3) . . . . no
C73 C74 C75 N70 -0.2(3) . . . . no
N80 C81 C82 C83 1.6(4) . . . . no
C81 C82 C83 C84 -1.2(4) . . . . no
C82 C83 C84 C85 -0.1(4) . . . . no
C83 C84 C85 N80 1.1(3) . . . . no
N90 C91 C92 C93 0.6(4) . . . . no
C91 C92 C93 C94 0.6(4) . . . . no
C92 C93 C94 C95 -0.6(4) . . . . no
C93 C94 C95 N90 -0.6(5) . . . . no
