#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302888.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_4302888
loop_
_publ_author_name
'Sukanta Mandal'
'V. Balamurugan'
'Francesc Lloret'
'Rabindranath Mukherjee'
_publ_contact_author
; Rabindranath Mukherjee
  Department of Chemistry
  Indian Institute of Technology
  Kanpur 208016
  INDIA
;
_publ_contact_author_email       rnm@iitk.ac.in
_publ_contact_author_fax         '+91 (512) 2597436'
_publ_contact_author_phone       '+91 (512) 2597437'
_publ_section_title
;
Syntheses, X-ray Structures, and Physicochemical Properties of
Phenoxo-Bridged Dinuclear Nickel(II) Complexes: Kinetics of
Transesterification of 2-Hydroxypropyl-p-nitrophenylphosphate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7544
_journal_page_last               7556
_journal_paper_doi               10.1021/ic8018937
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C57 H63 B N6 Ni2 O11'
_chemical_formula_sum            'C57 H63 B N6 Ni2 O11'
_chemical_formula_weight         1136.36
_chemical_name_systematic
;
 ?
;
_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                107.596(5)
_cell_angle_beta                 104.976(5)
_cell_angle_gamma                102.328(5)
_cell_formula_units_Z            2
_cell_length_a                   13.177(5)
_cell_length_b                   15.239(5)
_cell_length_c                   16.124(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.32
_cell_volume                     2828.0(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19140
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.8678
_exptl_absorpt_correction_T_min  0.8678
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         13523
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0873P)²+7.7189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2382
_reflns_number_gt                8844
_reflns_number_total             13523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8018937_si_004_1.cif
_cod_data_source_block           6marbm
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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               4302888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.71913(6) 0.46916(5) 0.34694(5) 0.02480(18) Uani 1 1 d . . .
Ni2 Ni 0.63336(5) 0.29482(5) 0.13410(4) 0.02060(17) Uani 1 1 d . . .
O1 O 0.7556(3) 0.4139(2) 0.2319(2) 0.0208(7) Uani 1 1 d . . .
O2 O 0.5618(3) 0.4676(3) 0.2788(3) 0.0299(9) Uani 1 1 d . . .
O3 O 0.5103(3) 0.3529(3) 0.1378(3) 0.0368(10) Uani 1 1 d . . .
O4 O 0.6645(4) 0.3455(3) 0.3645(3) 0.0377(10) Uani 1 1 d . . .
O5 O 0.6047(3) 0.2288(3) 0.2232(2) 0.0303(9) Uani 1 1 d . . .
O6 O 0.8782(4) 0.4716(4) 0.4225(3) 0.0457(11) Uani 1 1 d . . .
O7 O 0.6535(4) 0.3609(3) 0.0378(3) 0.0363(10) Uani 1 1 d . . .
O1S O 0.5132(8) 0.6358(6) 0.3502(5) 0.119(3) Uani 1 1 d . . .
H1S H 0.5454 0.5938 0.3500 0.178 Uiso 1 1 calc R . .
O2S O 0.0740(5) 0.5819(5) 0.4233(4) 0.0775(17) Uani 1 1 d D . .
O3S O 0.5725(8) 0.7038(7) 0.2225(5) 0.132(3) Uani 1 1 d . . .
OWA O 0.5360(5) 0.6086(5) 0.0445(4) 0.0544(16) Uani 0.80 1 d P A 1
OWB O 0.5409(19) 0.5278(19) 0.0151(18) 0.0544(16) Uani 0.20 1 d P . 2
N1 N 0.7175(4) 0.5477(3) 0.4800(3) 0.0363(12) Uani 1 1 d . . .
N2 N 0.7791(4) 0.6092(3) 0.3624(3) 0.0283(10) Uani 1 1 d . . .
N3 N 0.8053(4) 0.6552(3) 0.3082(3) 0.0270(10) Uani 1 1 d . . .
N4 N 0.8429(4) 0.2275(3) 0.1401(3) 0.0254(9) Uani 1 1 d . . .
N5 N 0.7343(4) 0.2157(3) 0.1040(3) 0.0254(10) Uani 1 1 d . . .
N6 N 0.5244(3) 0.1705(3) 0.0171(3) 0.0220(9) Uani 1 1 d . . .
B1 B 0.0928(5) -0.0285(4) 0.2545(4) 0.0221(12) Uani 1 1 d . . .
C1 C 0.6824(6) 0.5108(5) 0.5364(5) 0.0486(18) Uani 1 1 d . . .
H1 H 0.6434 0.4434 0.5129 0.058 Uiso 1 1 calc R . .
C2 C 0.6997(7) 0.5658(5) 0.6272(5) 0.057(2) Uani 1 1 d . . .
H2 H 0.6736 0.5365 0.6652 0.069 Uiso 1 1 calc R . .
C3 C 0.7557(6) 0.6645(5) 0.6622(5) 0.0499(18) Uani 1 1 d . . .
H3 H 0.7688 0.7039 0.7246 0.060 Uiso 1 1 calc R . .
C4 C 0.7923(5) 0.7045(4) 0.6045(4) 0.0392(14) Uani 1 1 d . . .
H4 H 0.8308 0.7719 0.6266 0.047 Uiso 1 1 calc R . .
C5 C 0.7721(5) 0.6448(4) 0.5142(4) 0.0313(13) Uani 1 1 d . . .
C6 C 0.8030(4) 0.6781(4) 0.4455(4) 0.0293(12) Uani 1 1 d . . .
C7 C 0.8477(5) 0.7693(4) 0.4447(4) 0.0367(14) Uani 1 1 d . . .
H7 H 0.8730 0.8304 0.4948 0.044 Uiso 1 1 calc R . .
C8 C 0.8469(5) 0.7516(4) 0.3560(5) 0.0360(14) Uani 1 1 d . . .
H8 H 0.8715 0.7991 0.3324 0.043 Uiso 1 1 calc R . .
C9 C 0.7889(5) 0.5973(4) 0.2131(4) 0.0280(12) Uani 1 1 d . . .
H9A H 0.7972 0.6404 0.1783 0.034 Uiso 1 1 calc R . .
H9B H 0.7127 0.5510 0.1833 0.034 Uiso 1 1 calc R . .
C10 C 0.8700(4) 0.5425(4) 0.2083(4) 0.0243(11) Uani 1 1 d . . .
C11 C 0.9683(5) 0.5813(4) 0.1948(4) 0.0317(13) Uani 1 1 d . . .
H11 H 0.9810 0.6418 0.1874 0.038 Uiso 1 1 calc R . .
C12 C 1.0472(5) 0.5345(4) 0.1919(4) 0.0347(13) Uani 1 1 d . . .
C13 C 1.1525(6) 0.5781(5) 0.1770(6) 0.0487(18) Uani 1 1 d . . .
H13A H 1.1981 0.5350 0.1772 0.073 Uiso 1 1 calc R . .
H13B H 1.1939 0.6416 0.2270 0.073 Uiso 1 1 calc R . .
H13C H 1.1336 0.5857 0.1172 0.073 Uiso 1 1 calc R . .
C14 C 1.0260(5) 0.4464(4) 0.2032(4) 0.0310(12) Uani 1 1 d . . .
H14 H 1.0794 0.4133 0.2021 0.037 Uiso 1 1 calc R . .
C15 C 0.9307(5) 0.4053(4) 0.2159(4) 0.0275(11) Uani 1 1 d . . .
C16 C 0.8498(4) 0.4522(4) 0.2190(3) 0.0231(11) Uani 1 1 d . . .
C17 C 0.9112(4) 0.3087(4) 0.2271(4) 0.0288(12) Uani 1 1 d . . .
H17A H 0.9835 0.2990 0.2507 0.035 Uiso 1 1 calc R . .
H17B H 0.8745 0.3096 0.2736 0.035 Uiso 1 1 calc R . .
C18 C 0.8698(5) 0.1577(4) 0.0853(4) 0.0296(12) Uani 1 1 d . . .
H18 H 0.9417 0.1515 0.0955 0.035 Uiso 1 1 calc R . .
C19 C 0.7756(5) 0.0966(4) 0.0117(4) 0.0282(12) Uani 1 1 d . . .
H19 H 0.7685 0.0401 -0.0380 0.034 Uiso 1 1 calc R . .
C20 C 0.6925(5) 0.1368(4) 0.0268(3) 0.0236(11) Uani 1 1 d . . .
C21 C 0.5729(4) 0.1073(3) -0.0225(4) 0.0217(10) Uani 1 1 d . . .
C22 C 0.5137(5) 0.0227(4) -0.0989(4) 0.0324(13) Uani 1 1 d . . .
H22 H 0.5500 -0.0202 -0.1248 0.039 Uiso 1 1 calc R . .
C23 C 0.4002(5) 0.0014(4) -0.1372(4) 0.0319(13) Uani 1 1 d . . .
H23 H 0.3572 -0.0567 -0.1894 0.038 Uiso 1 1 calc R . .
C24 C 0.3511(5) 0.0655(4) -0.0988(4) 0.0310(12) Uani 1 1 d . . .
H24 H 0.2735 0.0525 -0.1249 0.037 Uiso 1 1 calc R . .
C25 C 0.4144(4) 0.1497(4) -0.0216(4) 0.0265(11) Uani 1 1 d . . .
H25 H 0.3791 0.1935 0.0044 0.032 Uiso 1 1 calc R . .
C26 C 0.4970(5) 0.4183(4) 0.1975(4) 0.0269(11) Uani 1 1 d . . .
C27 C 0.3887(5) 0.4397(5) 0.1663(4) 0.0377(14) Uani 1 1 d . . .
H27A H 0.3850 0.4920 0.2176 0.057 Uiso 1 1 calc R . .
H27B H 0.3262 0.3812 0.1478 0.057 Uiso 1 1 calc R . .
H27C H 0.3853 0.4596 0.1135 0.057 Uiso 1 1 calc R . .
C28 C 0.6223(4) 0.2595(4) 0.3080(4) 0.0244(11) Uani 1 1 d . . .
C29 C 0.5892(5) 0.1858(4) 0.3499(4) 0.0330(13) Uani 1 1 d . . .
H29A H 0.6076 0.2193 0.4168 0.049 Uiso 1 1 calc R . .
H29B H 0.6294 0.1387 0.3393 0.049 Uiso 1 1 calc R . .
H29C H 0.5094 0.1520 0.3208 0.049 Uiso 1 1 calc R . .
C30 C 0.7200(7) 0.3507(6) -0.0182(5) 0.062(2) Uani 1 1 d . . .
H30A H 0.7103 0.3906 -0.0554 0.093 Uiso 1 1 calc R . .
H30B H 0.6980 0.2825 -0.0594 0.093 Uiso 1 1 calc R . .
H30C H 0.7979 0.3719 0.0214 0.093 Uiso 1 1 calc R . .
C31 C 0.1525(4) 0.0407(4) 0.2076(3) 0.0222(10) Uani 1 1 d . . .
C32 C 0.0863(4) 0.0539(4) 0.1305(4) 0.0236(11) Uani 1 1 d . . .
H32 H 0.0090 0.0205 0.1060 0.028 Uiso 1 1 calc R . .
C33 C 0.1299(4) 0.1139(4) 0.0891(4) 0.0237(11) Uani 1 1 d . . .
H33 H 0.0822 0.1228 0.0392 0.028 Uiso 1 1 calc R . .
C34 C 0.2416(5) 0.1598(4) 0.1210(4) 0.0288(12) Uani 1 1 d . . .
H34 H 0.2715 0.2012 0.0935 0.035 Uiso 1 1 calc R . .
C35 C 0.3114(5) 0.1461(4) 0.1933(4) 0.0296(12) Uani 1 1 d . . .
H35 H 0.3892 0.1763 0.2141 0.036 Uiso 1 1 calc R . .
C36 C 0.2666(4) 0.0877(4) 0.2351(4) 0.0278(12) Uani 1 1 d . . .
H36 H 0.3156 0.0792 0.2846 0.033 Uiso 1 1 calc R . .
C37 C 0.1866(4) -0.0449(4) 0.3333(4) 0.0257(11) Uani 1 1 d . . .
C38 C 0.2571(4) 0.0341(4) 0.4145(4) 0.0292(12) Uani 1 1 d . . .
H38 H 0.2489 0.0963 0.4227 0.035 Uiso 1 1 calc R . .
C39 C 0.3381(5) 0.0257(5) 0.4834(4) 0.0362(14) Uani 1 1 d . . .
H39 H 0.3838 0.0814 0.5371 0.043 Uiso 1 1 calc R . .
C40 C 0.3527(5) -0.0633(5) 0.4741(5) 0.0408(15) Uani 1 1 d . . .
H40 H 0.4079 -0.0698 0.5210 0.049 Uiso 1 1 calc R . .
C41 C 0.2855(5) -0.1425(5) 0.3953(5) 0.0456(16) Uani 1 1 d . . .
H41 H 0.2946 -0.2044 0.3873 0.055 Uiso 1 1 calc R . .
C42 C 0.2045(5) -0.1327(4) 0.3275(4) 0.0367(14) Uani 1 1 d . . .
H42 H 0.1588 -0.1890 0.2743 0.044 Uiso 1 1 calc R . .
C43 C 0.0163(4) -0.1336(4) 0.1676(4) 0.0233(11) Uani 1 1 d . . .
C44 C 0.0646(5) -0.1866(4) 0.1114(4) 0.0277(11) Uani 1 1 d . . .
H44 H 0.1420 -0.1618 0.1249 0.033 Uiso 1 1 calc R . .
C45 C 0.0051(5) -0.2731(4) 0.0373(4) 0.0302(12) Uani 1 1 d . . .
H45 H 0.0412 -0.3072 0.0011 0.036 Uiso 1 1 calc R . .
C46 C -0.1087(5) -0.3096(4) 0.0163(4) 0.0291(12) Uani 1 1 d . . .
H46 H -0.1506 -0.3693 -0.0344 0.035 Uiso 1 1 calc R . .
C47 C -0.1609(5) -0.2598(4) 0.0686(4) 0.0271(11) Uani 1 1 d . . .
H47 H -0.2386 -0.2844 0.0538 0.033 Uiso 1 1 calc R . .
C48 C -0.0983(4) -0.1729(4) 0.1437(4) 0.0253(11) Uani 1 1 d . . .
H48 H -0.1347 -0.1391 0.1798 0.030 Uiso 1 1 calc R . .
C49 C 0.0120(4) 0.0180(4) 0.3037(3) 0.0227(10) Uani 1 1 d . . .
C50 C -0.0215(4) -0.0171(4) 0.3671(4) 0.0253(11) Uani 1 1 d . . .
H50 H 0.0113 -0.0610 0.3857 0.030 Uiso 1 1 calc R . .
C51 C -0.1002(4) 0.0093(4) 0.4037(4) 0.0274(11) Uani 1 1 d . . .
H51 H -0.1220 -0.0184 0.4443 0.033 Uiso 1 1 calc R . .
C52 C -0.1463(5) 0.0757(4) 0.3810(4) 0.0292(12) Uani 1 1 d . . .
H52 H -0.1995 0.0947 0.4062 0.035 Uiso 1 1 calc R . .
C53 C -0.1143(5) 0.1144(4) 0.3208(4) 0.0283(12) Uani 1 1 d . . .
H53 H -0.1447 0.1609 0.3053 0.034 Uiso 1 1 calc R . .
C54 C -0.0373(4) 0.0851(4) 0.2829(4) 0.0269(11) Uani 1 1 d . . .
H54 H -0.0174 0.1119 0.2411 0.032 Uiso 1 1 calc R . .
C1S C 0.5267(7) 0.6888(6) 0.4379(7) 0.072(2) Uani 1 1 d . . .
H1S1 H 0.5946 0.7443 0.4638 0.108 Uiso 1 1 calc R . .
H1S2 H 0.5324 0.6486 0.4751 0.108 Uiso 1 1 calc R . .
H1S3 H 0.4631 0.7122 0.4388 0.108 Uiso 1 1 calc R . .
C2SA C 0.1000(7) 0.6792(5) 0.4516(6) 0.036(2) Uani 0.70 1 d P B 1
H2S1 H 0.0802 0.7044 0.5067 0.054 Uiso 0.70 1 calc PR B 1
H2S2 H 0.0589 0.6960 0.4019 0.054 Uiso 0.70 1 calc PR B 1
H2S3 H 0.1797 0.7080 0.4668 0.054 Uiso 0.70 1 calc PR B 1
C2SB C 0.0584(14) 0.6498(11) 0.5002(9) 0.031(4) Uani 0.30 1 d PD B 2
H2S4 H 0.1009 0.7160 0.5116 0.046 Uiso 0.30 1 calc PR B 2
H2S5 H 0.0840 0.6355 0.5558 0.046 Uiso 0.30 1 calc PR B 2
H2S6 H -0.0204 0.6438 0.4851 0.046 Uiso 0.30 1 calc PR B 2
C3SA C 0.5759(13) 0.8013(12) 0.2483(11) 0.095(5) Uiso 0.70 1 d P C 1
H3S1 H 0.5884 0.8249 0.2004 0.143 Uiso 0.70 1 calc PR C 1
H3S2 H 0.6362 0.8403 0.3075 0.143 Uiso 0.70 1 calc PR C 1
H3S3 H 0.5053 0.8066 0.2549 0.143 Uiso 0.70 1 calc PR C 1
C3SB C 0.499(3) 0.706(2) 0.143(2) 0.081(9) Uiso 0.30 1 d P C 2
H3S4 H 0.4339 0.7187 0.1560 0.121 Uiso 0.30 1 calc PR C 2
H3S5 H 0.4768 0.6439 0.0915 0.121 Uiso 0.30 1 calc PR C 2
H3S6 H 0.5365 0.7583 0.1269 0.121 Uiso 0.30 1 calc PR C 2
H6A H 0.942(6) 0.512(5) 0.424(4) 0.039(18) Uiso 1 1 d . . .
H6B H 0.912(8) 0.450(7) 0.477(7) 0.10(3) Uiso 1 1 d . . .
H7O H 0.607(5) 0.374(5) 0.008(5) 0.04(2) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ni1 O1 98.34(15) . . ?
O4 Ni1 N2 165.94(17) . . ?
O1 Ni1 N2 94.89(16) . . ?
O4 Ni1 O2 93.98(17) . . ?
O1 Ni1 O2 96.29(15) . . ?
N2 Ni1 O2 89.26(17) . . ?
O4 Ni1 O6 84.84(19) . . ?
O1 Ni1 O6 86.35(17) . . ?
N2 Ni1 O6 91.30(19) . . ?
O2 Ni1 O6 177.25(18) . . ?
O4 Ni1 N1 89.17(17) . . ?
O1 Ni1 N1 167.32(17) . . ?
N2 Ni1 N1 76.98(18) . . ?
O2 Ni1 N1 93.35(18) . . ?
O6 Ni1 N1 84.2(2) . . ?
O4 Ni1 Ni2 75.32(11) . . ?
O1 Ni1 Ni2 33.64(10) . . ?
N2 Ni1 Ni2 118.68(13) . . ?
O2 Ni1 Ni2 73.92(10) . . ?
O6 Ni1 Ni2 108.12(14) . . ?
N1 Ni1 Ni2 158.89(14) . . ?
O3 Ni2 O1 95.73(15) . . ?
O3 Ni2 N5 167.89(17) . . ?
O1 Ni2 N5 95.74(17) . . ?
O3 Ni2 O5 93.19(17) . . ?
O1 Ni2 O5 95.97(15) . . ?
N5 Ni2 O5 89.47(17) . . ?
O3 Ni2 N6 91.00(16) . . ?
O1 Ni2 N6 169.53(14) . . ?
N5 Ni2 N6 77.11(18) . . ?
O5 Ni2 N6 91.64(16) . . ?
O3 Ni2 O7 84.48(18) . . ?
O1 Ni2 O7 86.42(16) . . ?
N5 Ni2 O7 92.37(18) . . ?
O5 Ni2 O7 176.82(18) . . ?
N6 Ni2 O7 86.24(17) . . ?
O3 Ni2 Ni1 73.83(11) . . ?
O1 Ni2 Ni1 33.58(9) . . ?
N5 Ni2 Ni1 118.18(13) . . ?
O5 Ni2 Ni1 72.36(11) . . ?
N6 Ni2 Ni1 156.89(11) . . ?
O7 Ni2 Ni1 108.94(13) . . ?
C16 O1 Ni1 124.7(3) . . ?
C16 O1 Ni2 122.5(3) . . ?
Ni1 O1 Ni2 112.78(16) . . ?
C26 O2 Ni1 130.7(3) . . ?
C26 O3 Ni2 134.1(4) . . ?
C28 O4 Ni1 131.4(3) . . ?
C28 O5 Ni2 133.4(3) . . ?
C30 O7 Ni2 129.5(4) . . ?
C2SA O2S C2SB 50.7(8) . . ?
C3SA O3S C3SB 76.0(16) . . ?
C1 N1 C5 117.8(5) . . ?
C1 N1 Ni1 127.0(4) . . ?
C5 N1 Ni1 114.7(4) . . ?
C6 N2 N3 106.4(4) . . ?
C6 N2 Ni1 117.9(4) . . ?
N3 N2 Ni1 135.7(3) . . ?
N2 N3 C8 110.7(5) . . ?
N2 N3 C9 118.4(4) . . ?
C8 N3 C9 130.9(5) . . ?
C18 N4 N5 110.2(4) . . ?
C18 N4 C17 130.3(5) . . ?
N5 N4 C17 119.5(4) . . ?
C20 N5 N4 106.8(4) . . ?
C20 N5 Ni2 117.7(4) . . ?
N4 N5 Ni2 135.1(3) . . ?
C25 N6 C21 117.9(4) . . ?
C25 N6 Ni2 126.7(3) . . ?
C21 N6 Ni2 115.4(3) . . ?
C49 B1 C37 108.3(4) . . ?
C49 B1 C31 112.3(4) . . ?
C37 B1 C31 110.7(4) . . ?
C49 B1 C43 108.8(4) . . ?
C37 B1 C43 110.7(4) . . ?
C31 B1 C43 106.0(4) . . ?
N1 C1 C2 123.2(6) . . ?
C1 C2 C3 119.1(6) . . ?
C2 C3 C4 118.7(6) . . ?
C5 C4 C3 119.0(6) . . ?
N1 C5 C4 122.3(6) . . ?
N1 C5 C6 113.2(5) . . ?
C4 C5 C6 124.5(5) . . ?
N2 C6 C7 110.2(5) . . ?
N2 C6 C5 115.9(5) . . ?
C7 C6 C5 133.8(5) . . ?
C8 C7 C6 104.8(5) . . ?
N3 C8 C7 107.9(5) . . ?
N3 C9 C10 111.6(4) . . ?
C11 C10 C16 119.5(5) . . ?
C11 C10 C9 119.9(5) . . ?
C16 C10 C9 120.6(4) . . ?
C12 C11 C10 122.2(5) . . ?
C11 C12 C14 117.4(5) . . ?
C11 C12 C13 121.1(5) . . ?
C14 C12 C13 121.5(5) . . ?
C15 C14 C12 122.4(5) . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 C17 120.3(5) . . ?
C16 C15 C17 118.9(5) . . ?
O1 C16 C15 122.1(5) . . ?
O1 C16 C10 120.1(5) . . ?
C15 C16 C10 117.8(4) . . ?
N4 C17 C15 112.4(4) . . ?
N4 C18 C19 108.4(5) . . ?
C18 C19 C20 104.2(5) . . ?
N5 C20 C19 110.3(5) . . ?
N5 C20 C21 116.3(4) . . ?
C19 C20 C21 133.3(5) . . ?
N6 C21 C22 122.7(5) . . ?
N6 C21 C20 112.9(4) . . ?
C22 C21 C20 124.4(4) . . ?
C21 C22 C23 118.8(5) . . ?
C24 C23 C22 118.9(5) . . ?
C23 C24 C25 120.1(5) . . ?
N6 C25 C24 121.6(5) . . ?
O3 C26 O2 127.4(5) . . ?
O3 C26 C27 114.9(5) . . ?
O2 C26 C27 117.7(5) . . ?
O5 C28 O4 127.5(5) . . ?
O5 C28 C29 117.7(5) . . ?
O4 C28 C29 114.8(5) . . ?
C36 C31 C32 114.4(5) . . ?
C36 C31 B1 126.1(4) . . ?
C32 C31 B1 119.4(5) . . ?
C33 C32 C31 122.9(5) . . ?
C34 C33 C32 119.6(5) . . ?
C33 C34 C35 120.2(5) . . ?
C34 C35 C36 119.5(5) . . ?
C35 C36 C31 123.2(5) . . ?
C42 C37 C38 114.3(5) . . ?
C42 C37 B1 125.7(5) . . ?
C38 C37 B1 120.0(5) . . ?
C39 C38 C37 123.1(5) . . ?
C40 C39 C38 120.2(6) . . ?
C41 C40 C39 118.5(6) . . ?
C40 C41 C42 120.4(6) . . ?
C41 C42 C37 123.5(6) . . ?
C44 C43 C48 115.9(5) . . ?
C44 C43 B1 120.5(5) . . ?
C48 C43 B1 123.6(4) . . ?
C45 C44 C43 123.1(5) . . ?
C44 C45 C46 118.9(5) . . ?
C47 C46 C45 120.4(5) . . ?
C46 C47 C48 119.3(5) . . ?
C47 C48 C43 122.3(5) . . ?
C54 C49 C50 114.6(5) . . ?
C54 C49 B1 126.0(4) . . ?
C50 C49 B1 119.2(4) . . ?
C51 C50 C49 123.2(5) . . ?
C52 C51 C50 119.9(5) . . ?
C51 C52 C53 119.1(5) . . ?
C52 C53 C54 120.1(5) . . ?
C53 C54 C49 122.9(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O4 1.999(4) . ?
Ni1 O1 2.018(3) . ?
Ni1 N2 2.024(4) . ?
Ni1 O2 2.072(4) . ?
Ni1 O6 2.122(5) . ?
Ni1 N1 2.125(5) . ?
Ni1 Ni2 3.3637(13) . ?
Ni2 O3 2.012(4) . ?
Ni2 O1 2.021(3) . ?
Ni2 N5 2.030(4) . ?
Ni2 O5 2.052(3) . ?
Ni2 N6 2.118(4) . ?
Ni2 O7 2.131(4) . ?
O1 C16 1.349(6) . ?
O2 C26 1.250(6) . ?
O3 C26 1.239(6) . ?
O4 C28 1.249(6) . ?
O5 C28 1.244(6) . ?
O7 C30 1.410(8) . ?
O1S C1S 1.342(10) . ?
O2S C2SA 1.349(9) . ?
O2S C2SB 1.448(9) . ?
O3S C3SA 1.403(16) . ?
O3S C3SB 1.40(3) . ?
OWB OWB 1.10(5) 2_665 ?
N1 C1 1.332(7) . ?
N1 C5 1.363(7) . ?
N2 C6 1.336(7) . ?
N2 N3 1.340(6) . ?
N3 C8 1.344(7) . ?
N3 C9 1.451(7) . ?
N4 C18 1.339(7) . ?
N4 N5 1.347(6) . ?
N4 C17 1.459(7) . ?
N5 C20 1.326(7) . ?
N6 C25 1.344(7) . ?
N6 C21 1.360(6) . ?
B1 C49 1.638(8) . ?
B1 C37 1.648(7) . ?
B1 C31 1.655(7) . ?
B1 C43 1.664(8) . ?
C1 C2 1.379(9) . ?
C2 C3 1.386(10) . ?
C3 C4 1.387(9) . ?
C4 C5 1.382(8) . ?
C5 C6 1.463(8) . ?
C6 C7 1.394(8) . ?
C7 C8 1.370(9) . ?
C9 C10 1.494(7) . ?
C10 C11 1.404(7) . ?
C10 C16 1.416(7) . ?
C11 C12 1.384(8) . ?
C12 C14 1.389(8) . ?
C12 C13 1.517(8) . ?
C14 C15 1.373(7) . ?
C15 C16 1.408(7) . ?
C15 C17 1.513(7) . ?
C18 C19 1.376(8) . ?
C19 C20 1.402(7) . ?
C20 C21 1.467(7) . ?
C21 C22 1.379(7) . ?
C22 C23 1.385(8) . ?
C23 C24 1.366(8) . ?
C24 C25 1.390(8) . ?
C26 C27 1.523(8) . ?
C28 C29 1.520(7) . ?
C31 C36 1.405(7) . ?
C31 C32 1.418(7) . ?
C32 C33 1.398(7) . ?
C33 C34 1.369(7) . ?
C34 C35 1.387(8) . ?
C35 C36 1.392(7) . ?
C37 C42 1.388(8) . ?
C37 C38 1.403(8) . ?
C38 C39 1.386(8) . ?
C39 C40 1.379(9) . ?
C40 C41 1.374(9) . ?
C41 C42 1.386(8) . ?
C43 C44 1.398(7) . ?
C43 C48 1.399(7) . ?
C44 C45 1.379(8) . ?
C45 C46 1.393(8) . ?
C46 C47 1.377(8) . ?
C47 C48 1.396(7) . ?
C49 C54 1.399(7) . ?
C49 C50 1.410(7) . ?
C50 C51 1.392(7) . ?
C51 C52 1.378(8) . ?
C52 C53 1.384(7) . ?
C53 C54 1.397(7) . ?
