#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:52:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179132 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309453.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_4309453
loop_
_publ_author_name
'Yan Bai'
'Dong-bin Dang'
'Chun-ying Duan'
'You Song'
'Qing-jin Meng'
_publ_contact_author_address
;
Coordination Chemistry Institute
The State Key Laboratory of Coordinaiton Chemistry
Nanjing University , Nanjing 210093
P. R. China
;
_publ_contact_author_email       duancy@nju.edu.cn
_publ_contact_author_fax         '00 86 25 8331 4502'
_publ_contact_author_name        'Dr. Duan Chun-ying'
_publ_contact_author_phone       '00 86 25 8359 7006'
_publ_section_title
;
Synthesis and Structural Characterization of a Nonplanar Neutral
[36]Metallacrown-12 Nickel Compound [Ni(C13H9N3O2)(CH3OH)]12
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5972
_journal_page_last               5974
_journal_paper_doi               10.1021/ic0506254
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C185 H226 N36 Ni12 O54'
_chemical_formula_weight         4522.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.095(19)
_cell_length_b                   24.17(2)
_cell_length_c                   24.02(2)
_cell_measurement_reflns_used    4752
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.67
_cell_measurement_theta_min      2.26
_cell_volume                     11365(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.1708
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36648
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.8786
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         18306
_refine_ls_number_restraints     734
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.0708
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                7296
_reflns_number_total             18306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0506254si20050603_020339.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        11367(18)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4309453
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 -0.13858(5) -0.07286(4) 0.18322(4) 0.0624(3) Uani 1 1 d . . .
Ni2 Ni 0.10774(5) -0.07627(4) 0.26005(4) 0.0521(3) Uani 1 1 d . . .
Ni3 Ni 0.31081(5) 0.01458(4) 0.37848(4) 0.0595(3) Uani 1 1 d . . .
Ni4 Ni 0.18327(5) 0.18528(4) 0.37826(4) 0.0529(3) Uani 1 1 d . . .
Ni5 Ni 0.07049(6) 0.30789(4) 0.49540(4) 0.0608(3) Uani 1 1 d . . .
Ni6 Ni 0.17582(5) 0.20475(4) 0.66817(4) 0.0568(3) Uani 1 1 d . . .
O1 O -0.1488(3) -0.1025(3) 0.1054(2) 0.0785(18) Uani 1 1 d U . .
O2 O -0.1369(3) -0.0533(2) 0.2662(2) 0.0674(16) Uani 1 1 d U . .
O3 O 0.1537(2) -0.1500(2) 0.2598(2) 0.0596(14) Uani 1 1 d U . .
O4 O 0.0485(3) -0.00658(19) 0.2450(2) 0.0626(15) Uani 1 1 d U . .
O5 O 0.3840(3) 0.0321(2) 0.3389(3) 0.0808(18) Uani 1 1 d U . .
O6 O 0.2302(3) -0.0149(2) 0.4086(2) 0.0641(15) Uani 1 1 d U . .
O7 O 0.1318(3) 0.2109(2) 0.3012(2) 0.0648(15) Uani 1 1 d U . .
O8 O 0.2481(3) 0.1526(2) 0.45004(19) 0.0545(14) Uani 1 1 d U . .
O9 O 0.1096(3) 0.3824(2) 0.5093(2) 0.0763(17) Uani 1 1 d U . .
O10 O 0.0376(3) 0.2310(2) 0.4684(2) 0.0652(15) Uani 1 1 d U . .
O11 O 0.2737(3) 0.1895(2) 0.6789(2) 0.0681(16) Uani 1 1 d U . .
O12 O 0.0781(3) 0.2342(2) 0.6515(2) 0.0675(16) Uani 1 1 d U . .
O13 O -0.2485(3) -0.0606(3) 0.1685(3) 0.096(2) Uani 1 1 d U . .
H13B H -0.2657 -0.0417 0.1959 0.115 Uiso 1 1 calc R . .
O14 O 0.1294(3) -0.0577(2) 0.1765(2) 0.0765(17) Uani 1 1 d U . .
H14A H 0.1445 -0.0861 0.1563 0.092 Uiso 1 1 calc R . .
O15 O 0.3493(3) -0.0704(2) 0.3933(3) 0.098(2) Uani 1 1 d U . .
H15B H 0.3248 -0.0939 0.4120 0.118 Uiso 1 1 calc R . .
O16 O 0.2648(3) 0.23999(19) 0.3686(2) 0.0666(16) Uani 1 1 d U . .
H16B H 0.2510 0.2713 0.3465 0.080 Uiso 1 1 calc R . .
O17 O 0.0066(3) 0.3337(3) 0.4120(2) 0.097(2) Uani 1 1 d U . .
H17B H -0.0264 0.3089 0.3934 0.116 Uiso 1 1 calc R . .
O18 O 0.2003(4) 0.2758(2) 0.7230(2) 0.0864(19) Uani 1 1 d U . .
H18B H 0.1643 0.2968 0.7299 0.104 Uiso 1 1 calc R . .
N1 N -0.1540(3) -0.1467(3) 0.2156(3) 0.0549(18) Uani 1 1 d U . .
N2 N -0.1575(3) -0.1465(2) 0.2734(3) 0.0555(17) Uani 1 1 d U . .
N3 N -0.1584(3) -0.1351(2) 0.3835(3) 0.0500(17) Uani 1 1 d U . .
N4 N 0.0192(3) -0.1067(3) 0.2187(3) 0.0530(17) Uani 1 1 d U . .
N5 N -0.0325(3) -0.0692(3) 0.2000(2) 0.0521(17) Uani 1 1 d U . .
N6 N -0.1222(4) 0.0079(3) 0.1678(3) 0.067(2) Uani 1 1 d U . .
N7 N 0.2516(3) -0.0146(2) 0.3066(3) 0.0550(17) Uani 1 1 d U . .
N8 N 0.1899(3) -0.0388(2) 0.3134(3) 0.0508(17) Uani 1 1 d U . .
N9 N 0.0849(3) -0.0900(2) 0.3390(3) 0.0532(17) Uani 1 1 d U . .
N10 N 0.2306(3) 0.1273(2) 0.3426(3) 0.0478(16) Uani 1 1 d U . .
N11 N 0.2752(3) 0.0947(2) 0.3814(3) 0.0499(16) Uani 1 1 d U . .
N12 N 0.3587(4) 0.0372(3) 0.4617(3) 0.0633(19) Uani 1 1 d U . .
N13 N 0.1384(3) 0.2873(3) 0.4505(3) 0.0550(17) Uani 1 1 d U . .
N14 N 0.1310(3) 0.2343(3) 0.4265(2) 0.0524(17) Uani 1 1 d U . .
N15 N 0.1026(3) 0.1331(3) 0.3843(3) 0.0547(17) Uani 1 1 d U . .
N16 N 0.1760(4) 0.2536(2) 0.6021(3) 0.0483(17) Uani 1 1 d U . .
N17 N 0.1145(4) 0.2780(2) 0.5774(3) 0.0570(18) Uani 1 1 d U . .
N18 N -0.0085(4) 0.3177(3) 0.5361(3) 0.071(2) Uani 1 1 d U . .
C1 C -0.1563(5) -0.1544(5) 0.0898(4) 0.081(3) Uani 1 1 d U . .
C2 C -0.1585(6) -0.1691(5) 0.0324(4) 0.120(4) Uani 1 1 d U . .
H2A H -0.1582 -0.1410 0.0060 0.144 Uiso 1 1 calc R . .
C3 C -0.1608(7) -0.2208(6) 0.0143(5) 0.144(4) Uani 1 1 d U . .
H3A H -0.1589 -0.2285 -0.0233 0.173 Uiso 1 1 calc R . .
C4 C -0.1661(6) -0.2630(5) 0.0510(5) 0.134(4) Uani 1 1 d U . .
H4A H -0.1674 -0.2994 0.0383 0.161 Uiso 1 1 calc R . .
C5 C -0.1694(5) -0.2520(4) 0.1071(4) 0.107(3) Uani 1 1 d U . .
H5A H -0.1757 -0.2809 0.1310 0.129 Uiso 1 1 calc R . .
C6 C -0.1633(4) -0.1980(4) 0.1278(4) 0.071(2) Uani 1 1 d U . .
C7 C -0.1637(4) -0.1916(4) 0.1880(4) 0.064(2) Uani 1 1 d U . .
H7A H -0.1717 -0.2232 0.2077 0.077 Uiso 1 1 calc R . .
C8 C -0.1480(4) -0.0961(4) 0.2938(4) 0.057(2) Uani 1 1 d U . .
C9 C -0.1500(4) -0.0892(3) 0.3545(3) 0.061(2) Uani 1 1 d U . .
C10 C -0.1470(5) -0.0386(4) 0.3791(4) 0.083(3) Uani 1 1 d U . .
H10A H -0.1419 -0.0072 0.3580 0.100 Uiso 1 1 calc R . .
C11 C -0.1517(5) -0.0335(4) 0.4352(4) 0.098(3) Uani 1 1 d U . .
H11A H -0.1494 0.0012 0.4522 0.118 Uiso 1 1 calc R . .
C12 C -0.1598(5) -0.0801(4) 0.4658(4) 0.082(3) Uani 1 1 d U . .
H12A H -0.1630 -0.0780 0.5038 0.098 Uiso 1 1 calc R . .
C13 C -0.1630(4) -0.1308(3) 0.4374(4) 0.064(2) Uani 1 1 d U . .
H13A H -0.1687 -0.1629 0.4572 0.077 Uiso 1 1 calc R . .
C14 C 0.1205(5) -0.1986(3) 0.2469(3) 0.058(2) Uani 1 1 d U . .
C15 C 0.1585(4) -0.2483(3) 0.2617(3) 0.067(2) Uani 1 1 d U . .
H15A H 0.2042 -0.2462 0.2807 0.080 Uiso 1 1 calc R . .
C16 C 0.1300(5) -0.2976(4) 0.2490(4) 0.078(3) Uani 1 1 d U . .
H16A H 0.1558 -0.3295 0.2588 0.094 Uiso 1 1 calc R . .
C17 C 0.0631(6) -0.3014(4) 0.2218(4) 0.091(3) Uani 1 1 d U . .
H17A H 0.0428 -0.3360 0.2143 0.109 Uiso 1 1 calc R . .
C18 C 0.0258(5) -0.2550(4) 0.2053(4) 0.077(3) Uani 1 1 d U . .
H18A H -0.0189 -0.2583 0.1842 0.093 Uiso 1 1 calc R . .
C19 C 0.0526(4) -0.2032(3) 0.2193(3) 0.056(2) Uani 1 1 d U . .
C20 C 0.0075(4) -0.1570(3) 0.2033(3) 0.059(2) Uani 1 1 d U . .
H20A H -0.0347 -0.1645 0.1791 0.071 Uiso 1 1 calc R . .
C21 C -0.0105(5) -0.0195(4) 0.2148(3) 0.054(2) Uani 1 1 d U . .
C22 C -0.0599(5) 0.0244(4) 0.1915(4) 0.066(2) Uani 1 1 d U . .
C23 C -0.0361(5) 0.0792(4) 0.1918(4) 0.096(3) Uani 1 1 d U . .
H23A H 0.0085 0.0889 0.2093 0.115 Uiso 1 1 calc R . .
C24 C -0.0824(7) 0.1171(5) 0.1651(5) 0.125(4) Uani 1 1 d U . .
H24A H -0.0693 0.1537 0.1626 0.150 Uiso 1 1 calc R . .
C25 C -0.1471(7) 0.1019(5) 0.1422(5) 0.120(4) Uani 1 1 d U . .
H25A H -0.1791 0.1283 0.1256 0.144 Uiso 1 1 calc R . .
C26 C -0.1672(5) 0.0438(4) 0.1434(4) 0.096(3) Uani 1 1 d U . .
H26A H -0.2116 0.0329 0.1268 0.115 Uiso 1 1 calc R . .
C27 C 0.3830(5) 0.0265(4) 0.2850(5) 0.082(3) Uani 1 1 d U . .
C28 C 0.4391(6) 0.0436(4) 0.2628(5) 0.120(4) Uani 1 1 d U . .
H28A H 0.4775 0.0573 0.2882 0.144 Uiso 1 1 calc R . .
C29 C 0.4398(7) 0.0411(5) 0.2055(6) 0.155(4) Uani 1 1 d U . .
H29A H 0.4763 0.0565 0.1931 0.186 Uiso 1 1 calc R . .
C30 C 0.3873(7) 0.0162(5) 0.1659(6) 0.148(4) Uani 1 1 d U . .
H30A H 0.3897 0.0118 0.1279 0.177 Uiso 1 1 calc R . .
C31 C 0.3302(6) -0.0020(4) 0.1857(5) 0.116(3) Uani 1 1 d U . .
H31A H 0.2930 -0.0167 0.1598 0.139 Uiso 1 1 calc R . .
C32 C 0.3279(5) 0.0017(3) 0.2452(4) 0.074(2) Uani 1 1 d U . .
C33 C 0.2670(4) -0.0203(3) 0.2571(4) 0.059(2) Uani 1 1 d U . .
H33A H 0.2370 -0.0394 0.2285 0.071 Uiso 1 1 calc R . .
C34 C 0.1868(5) -0.0373(3) 0.3683(4) 0.056(2) Uani 1 1 d U . .
C35 C 0.1292(4) -0.0659(3) 0.3818(4) 0.059(2) Uani 1 1 d U . .
C36 C 0.1218(5) -0.0692(4) 0.4388(4) 0.097(3) Uani 1 1 d U . .
H36A H 0.1523 -0.0513 0.4682 0.116 Uiso 1 1 calc R . .
C37 C 0.0668(6) -0.1005(5) 0.4500(4) 0.112(3) Uani 1 1 d U . .
H37A H 0.0611 -0.1034 0.4872 0.135 Uiso 1 1 calc R . .
C38 C 0.0228(5) -0.1259(4) 0.4073(4) 0.094(3) Uani 1 1 d U . .
H38A H -0.0131 -0.1473 0.4140 0.112 Uiso 1 1 calc R . .
C39 C 0.0335(4) -0.1186(3) 0.3522(4) 0.068(2) Uani 1 1 d U . .
H39A H 0.0024 -0.1351 0.3222 0.081 Uiso 1 1 calc R . .
C40 C 0.1387(5) 0.1926(4) 0.2512(4) 0.066(2) Uani 1 1 d U . .
C41 C 0.0978(5) 0.2165(4) 0.2014(4) 0.098(3) Uani 1 1 d U . .
H41A H 0.0661 0.2434 0.2052 0.118 Uiso 1 1 calc R . .
C42 C 0.1030(6) 0.2019(5) 0.1494(5) 0.115(4) Uani 1 1 d U . .
H42A H 0.0750 0.2190 0.1180 0.138 Uiso 1 1 calc R . .
C43 C 0.1490(6) 0.1617(5) 0.1403(4) 0.111(3) Uani 1 1 d U . .
H43A H 0.1524 0.1519 0.1035 0.134 Uiso 1 1 calc R . .
C44 C 0.1897(5) 0.1367(4) 0.1882(4) 0.086(3) Uani 1 1 d U . .
H44A H 0.2208 0.1096 0.1834 0.103 Uiso 1 1 calc R . .
C45 C 0.1851(4) 0.1514(3) 0.2435(3) 0.061(2) Uani 1 1 d U . .
C46 C 0.2287(4) 0.1210(3) 0.2890(4) 0.056(2) Uani 1 1 d U . .
H46A H 0.2577 0.0947 0.2790 0.067 Uiso 1 1 calc R . .
C47 C 0.2802(4) 0.1127(3) 0.4351(4) 0.050(2) Uani 1 1 d U . .
C48 C 0.3296(4) 0.0825(3) 0.4794(4) 0.052(2) Uani 1 1 d U . .
C49 C 0.3482(5) 0.1007(3) 0.5350(4) 0.069(2) Uani 1 1 d U . .
H49A H 0.3276 0.1316 0.5469 0.083 Uiso 1 1 calc R . .
C50 C 0.3979(5) 0.0723(4) 0.5722(4) 0.090(3) Uani 1 1 d U . .
H50A H 0.4119 0.0839 0.6100 0.108 Uiso 1 1 calc R . .
C51 C 0.4269(5) 0.0267(4) 0.5536(4) 0.093(3) Uani 1 1 d U . .
H51A H 0.4612 0.0073 0.5785 0.111 Uiso 1 1 calc R . .
C52 C 0.4057(5) 0.0100(3) 0.4991(4) 0.078(3) Uani 1 1 d U . .
H52A H 0.4248 -0.0218 0.4872 0.094 Uiso 1 1 calc R . .
C53 C 0.1628(5) 0.4020(4) 0.4912(4) 0.074(3) Uani 1 1 d U . .
C54 C 0.1832(5) 0.4580(4) 0.5076(4) 0.087(3) Uani 1 1 d U . .
H54A H 0.1599 0.4784 0.5299 0.104 Uiso 1 1 calc R . .
C55 C 0.2347(6) 0.4797(4) 0.4907(4) 0.105(3) Uani 1 1 d U . .
H55A H 0.2477 0.5157 0.5019 0.126 Uiso 1 1 calc R . .
C56 C 0.2707(6) 0.4517(4) 0.4571(4) 0.100(3) Uani 1 1 d U . .
H56A H 0.3067 0.4686 0.4453 0.120 Uiso 1 1 calc R . .
C57 C 0.2524(5) 0.3983(4) 0.4415(4) 0.084(3) Uani 1 1 d U . .
H57A H 0.2772 0.3790 0.4194 0.101 Uiso 1 1 calc R . .
C58 C 0.1985(5) 0.3723(3) 0.4574(4) 0.064(2) Uani 1 1 d U . .
C59 C 0.1828(4) 0.3177(3) 0.4379(3) 0.061(2) Uani 1 1 d U . .
H59A H 0.2081 0.3031 0.4134 0.073 Uiso 1 1 calc R . .
C60 C 0.0773(4) 0.2104(3) 0.4395(3) 0.054(2) Uani 1 1 d U . .
C61 C 0.0608(4) 0.1540(3) 0.4141(3) 0.055(2) Uani 1 1 d U . .
C62 C 0.0022(5) 0.1292(4) 0.4198(4) 0.083(3) Uani 1 1 d U . .
H62A H -0.0270 0.1456 0.4400 0.100 Uiso 1 1 calc R . .
C63 C -0.0116(5) 0.0775(4) 0.3935(4) 0.105(3) Uani 1 1 d U . .
H63A H -0.0505 0.0581 0.3969 0.126 Uiso 1 1 calc R . .
C64 C 0.0321(5) 0.0553(4) 0.3627(4) 0.082(3) Uani 1 1 d U . .
H64A H 0.0232 0.0209 0.3453 0.099 Uiso 1 1 calc R . .
C65 C 0.0881(5) 0.0846(4) 0.3584(4) 0.069(2) Uani 1 1 d U . .
H65A H 0.1171 0.0704 0.3367 0.083 Uiso 1 1 calc R . .
C66 C 0.3148(5) 0.2080(3) 0.6493(4) 0.056(2) Uani 1 1 d U . .
C67 C 0.3837(5) 0.1934(3) 0.6604(4) 0.068(2) Uani 1 1 d U . .
H67A H 0.3999 0.1698 0.6911 0.081 Uiso 1 1 calc R . .
C68 C 0.4293(5) 0.2112(4) 0.6294(4) 0.079(3) Uani 1 1 d U . .
H68A H 0.4746 0.1996 0.6400 0.094 Uiso 1 1 calc R . .
C69 C 0.4095(5) 0.2460(4) 0.5827(4) 0.079(3) Uani 1 1 d U . .
H69A H 0.4402 0.2576 0.5613 0.094 Uiso 1 1 calc R . .
C70 C 0.3429(5) 0.2626(3) 0.5697(4) 0.069(2) Uani 1 1 d U . .
H70A H 0.3287 0.2864 0.5388 0.082 Uiso 1 1 calc R . .
C71 C 0.2947(4) 0.2456(3) 0.6004(4) 0.056(2) Uani 1 1 d U . .
C72 C 0.2261(5) 0.2671(3) 0.5816(3) 0.055(2) Uani 1 1 d U . .
H72A H 0.2184 0.2928 0.5520 0.066 Uiso 1 1 calc R . .
C73 C 0.0689(5) 0.2647(3) 0.6077(4) 0.057(2) Uani 1 1 d U . .
C74 C 0.0010(5) 0.2907(3) 0.5872(4) 0.065(2) Uani 1 1 d U . .
C75 C -0.0502(5) 0.2892(4) 0.6190(4) 0.087(3) Uani 1 1 d U . .
H75A H -0.0430 0.2691 0.6529 0.105 Uiso 1 1 calc R . .
C76 C -0.1090(6) 0.3165(5) 0.6007(5) 0.117(4) Uani 1 1 d U . .
H76A H -0.1422 0.3169 0.6221 0.140 Uiso 1 1 calc R . .
C77 C -0.1191(6) 0.3449(5) 0.5474(5) 0.123(4) Uani 1 1 d U . .
H77A H -0.1594 0.3642 0.5332 0.148 Uiso 1 1 calc R . .
C78 C -0.0683(5) 0.3435(4) 0.5172(5) 0.100(3) Uani 1 1 d U . .
H78A H -0.0760 0.3613 0.4820 0.120 Uiso 1 1 calc R . .
C79 C -0.2951(6) -0.0800(5) 0.1191(5) 0.150(5) Uani 1 1 d U . .
H79A H -0.3408 -0.0701 0.1212 0.225 Uiso 1 1 calc R . .
H79B H -0.2917 -0.1196 0.1170 0.225 Uiso 1 1 calc R . .
H79C H -0.2845 -0.0637 0.0857 0.225 Uiso 1 1 calc R . .
C80 C 0.1210(6) -0.0029(5) 0.1517(4) 0.125(4) Uani 1 1 d U . .
H80A H 0.1326 -0.0035 0.1151 0.187 Uiso 1 1 calc R . .
H80B H 0.1504 0.0225 0.1764 0.187 Uiso 1 1 calc R . .
H80C H 0.0743 0.0087 0.1471 0.187 Uiso 1 1 calc R . .
C81 C 0.4064(6) -0.0932(4) 0.3779(5) 0.146(5) Uani 1 1 d U . .
H81A H 0.4113 -0.1312 0.3898 0.219 Uiso 1 1 calc R . .
H81B H 0.4465 -0.0729 0.3960 0.219 Uiso 1 1 calc R . .
H81C H 0.4006 -0.0912 0.3371 0.219 Uiso 1 1 calc R . .
C82 C 0.3341(5) 0.2356(4) 0.3902(4) 0.104(3) Uani 1 1 d U . .
H82A H 0.3568 0.2669 0.3782 0.155 Uiso 1 1 calc R . .
H82B H 0.3507 0.2022 0.3764 0.155 Uiso 1 1 calc R . .
H82C H 0.3434 0.2347 0.4312 0.155 Uiso 1 1 calc R . .
C83 C 0.0117(6) 0.3834(5) 0.3852(5) 0.149(5) Uani 1 1 d U . .
H83A H -0.0216 0.3847 0.3496 0.223 Uiso 1 1 calc R . .
H83B H 0.0567 0.3869 0.3781 0.223 Uiso 1 1 calc R . .
H83C H 0.0036 0.4132 0.4093 0.223 Uiso 1 1 calc R . .
C84 C 0.2668(7) 0.2926(5) 0.7490(6) 0.172(6) Uani 1 1 d U . .
H84A H 0.2649 0.3253 0.7713 0.258 Uiso 1 1 calc R . .
H84B H 0.2916 0.3003 0.7201 0.258 Uiso 1 1 calc R . .
H84C H 0.2894 0.2636 0.7735 0.258 Uiso 1 1 calc R . .
C85 C 0.9678(7) 0.2270(5) 0.2924(5) 0.145(4) Uiso 1 1 d U . .
O19 O 1.0195(4) 0.2647(3) 0.3175(3) 0.132(3) Uiso 1 1 d U . .
C86 C 0.9456(9) 0.1513(7) 0.9583(7) 0.150(6) Uiso 0.75 1 d PU . .
O20 O 0.9405(4) 0.1068(4) 0.9212(4) 0.101(3) Uiso 0.75 1 d PU . .
O21 O 0.3565(11) 0.2825(9) 0.9431(9) 0.213(8) Uiso 0.50 1 d PU . .
C87 C 0.3369(11) 0.3446(10) 0.9213(9) 0.125(8) Uiso 0.50 1 d PU . .
C88 C 0.6798(5) 0.1541(4) 0.7759(4) 0.102(3) Uiso 1 1 d U . .
O22 O 0.7481(3) 0.1660(2) 0.8034(3) 0.097(2) Uiso 1 1 d U . .
C89 C 0.4939(5) 0.0878(4) 0.3997(4) 0.099(3) Uiso 1 1 d U . .
O23 O 0.4844(6) 0.1300(5) 0.4337(5) 0.165(5) Uiso 0.70 1 d PU . .
O23' O 0.5559(16) 0.1143(12) 0.3889(12) 0.174(11) Uiso 0.30 1 d PU . .
C90 C 0.0437(11) 0.4605(8) 0.5926(8) 0.103(7) Uiso 0.50 1 d PU . .
O24 O 0.0899(6) 0.4225(4) 0.6094(4) 0.072(3) Uiso 0.50 1 d PU . .
C91 C 0.2317(6) 0.8126(5) 0.4012(5) 0.139(4) Uiso 1 1 d U . .
O25 O 0.2544(3) 0.8497(3) 0.3605(3) 0.109(2) Uiso 1 1 d U . .
C92 C 0.0964(12) 0.3594(9) 0.7348(9) 0.206(9) Uiso 0.75 1 d PU . .
O26 O 0.1396(7) 0.3687(5) 0.7024(6) 0.194(5) Uiso 0.75 1 d PU . .
O27 O 0.0571(4) 0.0513(3) 0.9433(3) 0.133(3) Uiso 1 1 d U . .
C93 C 0.0694(9) -0.0045(8) 0.9595(7) 0.151(6) Uiso 0.75 1 d PU A 1
C93' C 0.0885(16) 0.0370(13) 0.9910(14) 0.062(9) Uiso 0.25 1 d PU A 2
C94 C 0.3292(8) 0.0556(7) 0.7152(7) 0.195(6) Uiso 1 1 d U . .
O28 O 0.3073(4) 0.1000(3) 0.7479(3) 0.143(3) Uiso 1 1 d U . .
O1W O 0.2841(14) -0.0785(10) 0.5667(11) 0.277(12) Uiso 0.50 1 d P . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N1 93.0(3) . . ?
O1 Ni1 N6 99.4(3) . . ?
N1 Ni1 N6 167.5(3) . . ?
O1 Ni1 O2 170.6(2) . . ?
N1 Ni1 O2 78.3(2) . . ?
N6 Ni1 O2 89.3(2) . . ?
O1 Ni1 N5 94.7(2) . . ?
N1 Ni1 N5 101.9(2) . . ?
N6 Ni1 N5 78.0(3) . . ?
O2 Ni1 N5 90.6(2) . . ?
O1 Ni1 O13 90.6(2) . . ?
N1 Ni1 O13 86.8(2) . . ?
N6 Ni1 O13 92.3(3) . . ?
O2 Ni1 O13 85.4(2) . . ?
N5 Ni1 O13 169.6(3) . . ?
N4 Ni2 O3 91.8(2) . . ?
N4 Ni2 O4 78.2(3) . . ?
O3 Ni2 O4 168.3(2) . . ?
N4 Ni2 N8 169.4(3) . . ?
O3 Ni2 N8 95.0(2) . . ?
O4 Ni2 N8 95.8(2) . . ?
N4 Ni2 N9 92.3(3) . . ?
O3 Ni2 N9 93.3(2) . . ?
O4 Ni2 N9 93.1(2) . . ?
N8 Ni2 N9 79.2(3) . . ?
N4 Ni2 O14 87.6(2) . . ?
O3 Ni2 O14 89.6(2) . . ?
O4 Ni2 O14 84.1(2) . . ?
N8 Ni2 O14 100.5(2) . . ?
N9 Ni2 O14 177.1(2) . . ?
O5 Ni3 N7 91.3(3) . . ?
O5 Ni3 O6 169.5(2) . . ?
N7 Ni3 O6 79.5(2) . . ?
O5 Ni3 N11 96.7(2) . . ?
N7 Ni3 N11 102.5(3) . . ?
O6 Ni3 N11 90.4(2) . . ?
O5 Ni3 N12 99.9(3) . . ?
N7 Ni3 N12 168.4(3) . . ?
O6 Ni3 N12 89.1(2) . . ?
N11 Ni3 N12 79.0(3) . . ?
O5 Ni3 O15 90.3(2) . . ?
N7 Ni3 O15 85.9(2) . . ?
O6 Ni3 O15 83.9(2) . . ?
N11 Ni3 O15 168.8(3) . . ?
N12 Ni3 O15 91.2(2) . . ?
N10 Ni4 O7 91.0(3) . . ?
N10 Ni4 O8 79.5(2) . . ?
O7 Ni4 O8 169.9(2) . . ?
N10 Ni4 N15 93.4(3) . . ?
O7 Ni4 N15 90.2(2) . . ?
O8 Ni4 N15 93.7(2) . . ?
N10 Ni4 N14 169.2(2) . . ?
O7 Ni4 N14 96.7(2) . . ?
O8 Ni4 N14 93.2(2) . . ?
N15 Ni4 N14 79.0(3) . . ?
N10 Ni4 O16 86.4(2) . . ?
O7 Ni4 O16 87.6(2) . . ?
O8 Ni4 O16 88.5(2) . . ?
N15 Ni4 O16 177.7(2) . . ?
N14 Ni4 O16 101.5(2) . . ?
O9 Ni5 N13 91.4(3) . . ?
O9 Ni5 O10 169.6(2) . . ?
N13 Ni5 O10 79.1(2) . . ?
O9 Ni5 N18 97.8(2) . . ?
N13 Ni5 N18 170.5(3) . . ?
O10 Ni5 N18 91.5(2) . . ?
O9 Ni5 N17 95.1(2) . . ?
N13 Ni5 N17 103.2(3) . . ?
O10 Ni5 N17 91.3(2) . . ?
N18 Ni5 N17 78.4(3) . . ?
O9 Ni5 O17 91.4(2) . . ?
N13 Ni5 O17 84.7(2) . . ?
O10 Ni5 O17 83.6(2) . . ?
N18 Ni5 O17 92.7(3) . . ?
N17 Ni5 O17 169.6(3) . . ?
O11 Ni6 N16 92.0(3) . . ?
O11 Ni6 O12 169.6(2) . . ?
N16 Ni6 O12 79.1(2) . . ?
O11 Ni6 N3 87.4(2) . 3_556 ?
N16 Ni6 N3 92.0(2) . 3_556 ?
O12 Ni6 N3 98.1(2) . 3_556 ?
O11 Ni6 N2 96.3(2) . 3_556 ?
N16 Ni6 N2 168.1(3) . 3_556 ?
O12 Ni6 N2 93.4(2) . 3_556 ?
N3 Ni6 N2 79.8(3) 3_556 3_556 ?
O11 Ni6 O18 89.2(2) . . ?
N16 Ni6 O18 88.5(2) . . ?
O12 Ni6 O18 85.4(2) . . ?
N3 Ni6 O18 176.5(3) 3_556 . ?
N2 Ni6 O18 100.3(2) 3_556 . ?
C1 O1 Ni1 126.9(6) . . ?
C8 O2 Ni1 110.7(5) . . ?
C14 O3 Ni2 124.7(5) . . ?
C21 O4 Ni2 109.0(5) . . ?
C27 O5 Ni3 127.8(6) . . ?
C34 O6 Ni3 110.0(5) . . ?
C40 O7 Ni4 126.9(5) . . ?
C47 O8 Ni4 108.8(5) . . ?
C53 O9 Ni5 126.2(5) . . ?
C60 O10 Ni5 109.4(5) . . ?
C66 O11 Ni6 127.8(5) . . ?
C73 O12 Ni6 108.7(5) . . ?
C79 O13 Ni1 123.1(7) . . ?
C79 O13 H13B 118.4 . . ?
Ni1 O13 H13B 118.4 . . ?
C80 O14 Ni2 122.3(5) . . ?
C80 O14 H14A 118.8 . . ?
Ni2 O14 H14A 118.8 . . ?
C81 O15 Ni3 127.3(7) . . ?
C81 O15 H15B 116.3 . . ?
Ni3 O15 H15B 116.3 . . ?
C82 O16 Ni4 129.8(5) . . ?
C82 O16 H16B 115.1 . . ?
Ni4 O16 H16B 115.1 . . ?
C83 O17 Ni5 125.4(7) . . ?
C83 O17 H17B 117.3 . . ?
Ni5 O17 H17B 117.3 . . ?
C84 O18 Ni6 124.6(7) . . ?
C84 O18 H18B 117.7 . . ?
Ni6 O18 H18B 117.7 . . ?
C7 N1 N2 119.1(7) . . ?
C7 N1 Ni1 125.5(6) . . ?
N2 N1 Ni1 115.3(5) . . ?
C8 N2 N1 109.8(6) . . ?
C8 N2 Ni6 114.1(5) . 3_556 ?
N1 N2 Ni6 136.0(5) . 3_556 ?
C13 N3 C9 119.2(7) . . ?
C13 N3 Ni6 127.6(5) . 3_556 ?
C9 N3 Ni6 112.6(5) . 3_556 ?
C20 N4 N5 117.2(7) . . ?
C20 N4 Ni2 125.9(6) . . ?
N5 N4 Ni2 116.6(5) . . ?
C21 N5 N4 109.5(7) . . ?
C21 N5 Ni1 111.3(6) . . ?
N4 N5 Ni1 134.5(5) . . ?
C26 N6 C22 119.5(9) . . ?
C26 N6 Ni1 127.1(7) . . ?
C22 N6 Ni1 113.0(6) . . ?
C33 N7 N8 117.3(7) . . ?
C33 N7 Ni3 127.5(6) . . ?
N8 N7 Ni3 114.5(5) . . ?
C34 N8 N7 109.9(7) . . ?
C34 N8 Ni2 114.7(6) . . ?
N7 N8 Ni2 135.4(5) . . ?
C39 N9 C35 117.4(7) . . ?
C39 N9 Ni2 129.7(6) . . ?
C35 N9 Ni2 112.9(5) . . ?
C46 N10 N11 118.3(6) . . ?
C46 N10 Ni4 127.2(6) . . ?
N11 N10 Ni4 114.2(4) . . ?
C47 N11 N10 111.0(6) . . ?
C47 N11 Ni3 112.6(5) . . ?
N10 N11 Ni3 133.3(5) . . ?
C52 N12 C48 118.9(7) . . ?
C52 N12 Ni3 128.6(6) . . ?
C48 N12 Ni3 112.0(6) . . ?
C59 N13 N14 117.1(7) . . ?
C59 N13 Ni5 127.1(6) . . ?
N14 N13 Ni5 115.6(5) . . ?
C60 N14 N13 108.5(6) . . ?
C60 N14 Ni4 114.9(5) . . ?
N13 N14 Ni4 136.6(5) . . ?
C61 N15 C65 119.5(7) . . ?
C61 N15 Ni4 113.9(6) . . ?
C65 N15 Ni4 126.4(6) . . ?
C72 N16 N17 116.1(7) . . ?
C72 N16 Ni6 127.9(6) . . ?
N17 N16 Ni6 115.8(5) . . ?
C73 N17 N16 108.9(7) . . ?
C73 N17 Ni5 113.6(6) . . ?
N16 N17 Ni5 134.3(5) . . ?
C78 N18 C74 117.4(8) . . ?
C78 N18 Ni5 128.4(7) . . ?
C74 N18 Ni5 114.0(6) . . ?
O1 C1 C2 119.7(9) . . ?
O1 C1 C6 123.4(8) . . ?
C2 C1 C6 116.9(10) . . ?
C3 C2 C1 123.4(11) . . ?
C3 C2 H2A 118.3 . . ?
C1 C2 H2A 118.3 . . ?
C2 C3 C4 119.7(11) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 120.8(11) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 120.3(10) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C1 118.7(9) . . ?
C5 C6 C7 115.7(8) . . ?
C1 C6 C7 125.6(8) . . ?
N1 C7 C6 125.3(8) . . ?
N1 C7 H7A 117.3 . . ?
C6 C7 H7A 117.3 . . ?
O2 C8 N2 125.8(8) . . ?
O2 C8 C9 118.0(7) . . ?
N2 C8 C9 116.2(7) . . ?
N3 C9 C10 121.3(8) . . ?
N3 C9 C8 117.0(7) . . ?
C10 C9 C8 121.6(7) . . ?
C9 C10 C11 120.1(8) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 119.6(9) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C13 117.0(8) . . ?
C11 C12 H12A 121.5 . . ?
C13 C12 H12A 121.5 . . ?
N3 C13 C12 122.8(8) . . ?
N3 C13 H13A 118.6 . . ?
C12 C13 H13A 118.6 . . ?
O3 C14 C19 124.2(7) . . ?
O3 C14 C15 117.9(8) . . ?
C19 C14 C15 117.9(8) . . ?
C16 C15 C14 121.4(9) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 119.9(9) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.4(9) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 121.4(9) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C14 C19 C18 118.7(8) . . ?
C14 C19 C20 124.2(7) . . ?
C18 C19 C20 117.0(8) . . ?
N4 C20 C19 126.8(8) . . ?
N4 C20 H20A 116.6 . . ?
C19 C20 H20A 116.6 . . ?
O4 C21 N5 126.5(8) . . ?
O4 C21 C22 119.7(8) . . ?
N5 C21 C22 113.8(8) . . ?
N6 C22 C23 125.2(9) . . ?
N6 C22 C21 116.0(8) . . ?
C23 C22 C21 118.6(9) . . ?
C24 C23 C22 115.8(10) . . ?
C24 C23 H23A 122.1 . . ?
C22 C23 H23A 122.1 . . ?
C25 C24 C23 120.4(12) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 120.1(11) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
N6 C26 C25 119.0(10) . . ?
N6 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
O5 C27 C28 120.7(11) . . ?
O5 C27 C32 123.3(9) . . ?
C28 C27 C32 116.0(10) . . ?
C29 C28 C27 123.4(12) . . ?
C29 C28 H28A 118.3 . . ?
C27 C28 H28A 118.3 . . ?
C28 C29 C30 121.6(11) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C31 117.0(11) . . ?
C29 C30 H30A 121.5 . . ?
C31 C30 H30A 121.5 . . ?
C30 C31 C32 121.8(11) . . ?
C30 C31 H31A 119.1 . . ?
C32 C31 H31A 119.1 . . ?
C33 C32 C27 126.7(9) . . ?
C33 C32 C31 113.5(9) . . ?
C27 C32 C31 119.8(9) . . ?
N7 C33 C32 122.6(8) . . ?
N7 C33 H33A 118.7 . . ?
C32 C33 H33A 118.7 . . ?
O6 C34 N8 126.0(8) . . ?
O6 C34 C35 118.7(8) . . ?
N8 C34 C35 115.2(8) . . ?
N9 C35 C36 121.8(7) . . ?
N9 C35 C34 117.7(8) . . ?
C36 C35 C34 120.5(8) . . ?
C35 C36 C37 118.1(9) . . ?
C35 C36 H36A 121.0 . . ?
C37 C36 H36A 121.0 . . ?
C38 C37 C36 120.6(9) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C37 C38 C39 116.6(9) . . ?
C37 C38 H38A 121.7 . . ?
C39 C38 H38A 121.7 . . ?
N9 C39 C38 125.4(8) . . ?
N9 C39 H39A 117.3 . . ?
C38 C39 H39A 117.3 . . ?
O7 C40 C45 124.6(8) . . ?
O7 C40 C41 118.4(8) . . ?
C45 C40 C41 117.0(8) . . ?
C42 C41 C40 122.4(10) . . ?
C42 C41 H41A 118.8 . . ?
C40 C41 H41A 118.8 . . ?
C41 C42 C43 122.1(10) . . ?
C41 C42 H42A 119.0 . . ?
C43 C42 H42A 119.0 . . ?
C42 C43 C44 117.4(10) . . ?
C42 C43 H43A 121.3 . . ?
C44 C43 H43A 121.3 . . ?
C43 C44 C45 121.5(9) . . ?
C43 C44 H44A 119.2 . . ?
C45 C44 H44A 119.2 . . ?
C44 C45 C40 119.6(8) . . ?
C44 C45 C46 115.5(8) . . ?
C40 C45 C46 124.8(8) . . ?
N10 C46 C45 125.0(8) . . ?
N10 C46 H46A 117.5 . . ?
C45 C46 H46A 117.5 . . ?
O8 C47 N11 126.3(8) . . ?
O8 C47 C48 118.7(8) . . ?
N11 C47 C48 115.1(7) . . ?
N12 C48 C49 121.5(8) . . ?
N12 C48 C47 116.3(7) . . ?
C49 C48 C47 122.2(8) . . ?
C50 C49 C48 118.2(8) . . ?
C50 C49 H49A 120.9 . . ?
C48 C49 H49A 120.9 . . ?
C49 C50 C51 119.5(9) . . ?
C49 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
C52 C51 C50 119.7(9) . . ?
C52 C51 H51A 120.1 . . ?
C50 C51 H51A 120.1 . . ?
N12 C52 C51 122.1(9) . . ?
N12 C52 H52A 118.9 . . ?
C51 C52 H52A 118.9 . . ?
O9 C53 C58 124.4(9) . . ?
O9 C53 C54 116.4(9) . . ?
C58 C53 C54 119.2(9) . . ?
C55 C54 C53 119.4(9) . . ?
C55 C54 H54A 120.3 . . ?
C53 C54 H54A 120.3 . . ?
C54 C55 C56 122.8(10) . . ?
C54 C55 H55A 118.6 . . ?
C56 C55 H55A 118.6 . . ?
C57 C56 C55 118.7(9) . . ?
C57 C56 H56A 120.6 . . ?
C55 C56 H56A 120.6 . . ?
C56 C57 C58 122.1(9) . . ?
C56 C57 H57A 119.0 . . ?
C58 C57 H57A 119.0 . . ?
C57 C58 C53 117.8(9) . . ?
C57 C58 C59 117.6(8) . . ?
C53 C58 C59 124.6(8) . . ?
N13 C59 C58 126.1(8) . . ?
N13 C59 H59A 116.9 . . ?
C58 C59 H59A 116.9 . . ?
O10 C60 N14 127.3(8) . . ?
O10 C60 C61 118.0(8) . . ?
N14 C60 C61 114.7(7) . . ?
N15 C61 C62 124.0(8) . . ?
N15 C61 C60 117.3(7) . . ?
C62 C61 C60 118.5(8) . . ?
C61 C62 C63 115.9(8) . . ?
C61 C62 H62A 122.0 . . ?
C63 C62 H62A 122.0 . . ?
C64 C63 C62 120.3(9) . . ?
C64 C63 H63A 119.9 . . ?
C62 C63 H63A 119.9 . . ?
C65 C64 C63 118.6(9) . . ?
C65 C64 H64A 120.7 . . ?
C63 C64 H64A 120.7 . . ?
N15 C65 C64 121.5(8) . . ?
N15 C65 H65A 119.2 . . ?
C64 C65 H65A 119.2 . . ?
O11 C66 C67 122.7(9) . . ?
O11 C66 C71 124.3(8) . . ?
C67 C66 C71 113.0(8) . . ?
C68 C67 C66 124.9(9) . . ?
C68 C67 H67A 117.5 . . ?
C66 C67 H67A 117.5 . . ?
C67 C68 C69 121.5(9) . . ?
C67 C68 H68A 119.2 . . ?
C69 C68 H68A 119.2 . . ?
C70 C69 C68 116.9(9) . . ?
C70 C69 H69A 121.5 . . ?
C68 C69 H69A 121.5 . . ?
C69 C70 C71 123.4(9) . . ?
C69 C70 H70A 118.3 . . ?
C71 C70 H70A 118.3 . . ?
C70 C71 C72 116.9(9) . . ?
C70 C71 C66 120.3(8) . . ?
C72 C71 C66 122.8(8) . . ?
N16 C72 C71 125.1(8) . . ?
N16 C72 H72A 117.5 . . ?
C71 C72 H72A 117.5 . . ?
O12 C73 N17 127.3(8) . . ?
O12 C73 C74 118.4(8) . . ?
N17 C73 C74 114.3(8) . . ?
N18 C74 C75 121.9(9) . . ?
N18 C74 C73 115.6(8) . . ?
C75 C74 C73 122.5(9) . . ?
C76 C75 C74 120.4(10) . . ?
C76 C75 H75A 119.8 . . ?
C74 C75 H75A 119.8 . . ?
C75 C76 C77 117.9(10) . . ?
C75 C76 H76A 121.0 . . ?
C77 C76 H76A 121.0 . . ?
C78 C77 C76 119.2(10) . . ?
C78 C77 H77A 120.4 . . ?
C76 C77 H77A 120.4 . . ?
N18 C78 C77 123.1(10) . . ?
N18 C78 H78A 118.5 . . ?
C77 C78 H78A 118.5 . . ?
O13 C79 H79A 109.5 . . ?
O13 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O13 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O14 C80 H80A 109.5 . . ?
O14 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O14 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O15 C81 H81A 109.5 . . ?
O15 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O15 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O16 C82 H82A 109.5 . . ?
O16 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O16 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O17 C83 H83A 109.5 . . ?
O17 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O17 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O18 C84 H84A 109.5 . . ?
O18 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O18 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O23 C89 O23' 91.1(14) . . ?
C93' O27 C93 56.8(15) . . ?
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 O1 1.970(6) . ?
Ni1 N1 2.000(6) . ?
Ni1 N6 2.028(7) . ?
Ni1 O2 2.041(5) . ?
Ni1 N5 2.079(7) . ?
Ni1 O13 2.177(7) . ?
Ni2 N4 1.973(6) . ?
Ni2 O3 2.007(5) . ?
Ni2 O4 2.047(5) . ?
Ni2 N8 2.056(6) . ?
Ni2 N9 2.077(6) . ?
Ni2 O14 2.194(5) . ?
Ni3 O5 1.970(6) . ?
Ni3 N7 1.992(7) . ?
Ni3 O6 2.046(5) . ?
Ni3 N11 2.072(6) . ?
Ni3 N12 2.087(7) . ?
Ni3 O15 2.196(6) . ?
Ni4 N10 1.992(6) . ?
Ni4 O7 2.003(5) . ?
Ni4 O8 2.069(5) . ?
Ni4 N15 2.085(6) . ?
Ni4 N14 2.097(6) . ?
Ni4 O16 2.159(5) . ?
Ni5 O9 1.965(6) . ?
Ni5 N13 1.985(6) . ?
Ni5 O10 2.029(5) . ?
Ni5 N18 2.057(7) . ?
Ni5 N17 2.098(7) . ?
Ni5 O17 2.211(6) . ?
Ni6 O11 1.960(6) . ?
Ni6 N16 1.979(6) . ?
Ni6 O12 2.041(6) . ?
Ni6 N3 2.074(6) 3_556 ?
Ni6 N2 2.080(6) 3_556 ?
Ni6 O18 2.153(6) . ?
O1 C1 1.307(10) . ?
O2 C8 1.277(8) . ?
O3 C14 1.352(8) . ?
O4 C21 1.282(9) . ?
O5 C27 1.300(10) . ?
O6 C34 1.268(9) . ?
O7 C40 1.316(8) . ?
O8 C47 1.255(8) . ?
O9 C53 1.328(9) . ?
O10 C60 1.272(8) . ?
O11 C66 1.286(9) . ?
O12 C73 1.263(9) . ?
O13 C79 1.414(11) . ?
O13 H13B 0.9300 . ?
O14 C80 1.447(10) . ?
O14 H14A 0.9300 . ?
O15 C81 1.396(10) . ?
O15 H15B 0.9300 . ?
O16 C82 1.377(9) . ?
O16 H16B 0.9300 . ?
O17 C83 1.377(10) . ?
O17 H17B 0.9300 . ?
O18 C84 1.400(12) . ?
O18 H18B 0.9300 . ?
N1 C7 1.265(8) . ?
N1 N2 1.404(7) . ?
N2 C8 1.310(9) . ?
N2 Ni6 2.080(6) 3_556 ?
N3 C13 1.323(8) . ?
N3 C9 1.340(8) . ?
N3 Ni6 2.074(6) 3_556 ?
N4 C20 1.278(8) . ?
N4 N5 1.376(8) . ?
N5 C21 1.300(9) . ?
N6 C26 1.294(10) . ?
N6 C22 1.316(10) . ?
N7 C33 1.301(8) . ?
N7 N8 1.414(8) . ?
N8 C34 1.336(9) . ?
N9 C39 1.339(9) . ?
N9 C35 1.331(9) . ?
N10 C46 1.289(8) . ?
N10 N11 1.384(7) . ?
N11 C47 1.343(9) . ?
N12 C52 1.322(9) . ?
N12 C48 1.354(9) . ?
N13 C59 1.245(8) . ?
N13 N14 1.399(8) . ?
N14 C60 1.323(9) . ?
N15 C61 1.322(9) . ?
N15 C65 1.328(9) . ?
N16 C72 1.259(8) . ?
N16 N17 1.377(8) . ?
N17 C73 1.332(9) . ?
N18 C78 1.341(10) . ?
N18 C74 1.366(9) . ?
C1 C2 1.417(11) . ?
C1 C6 1.422(11) . ?
C2 C3 1.320(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.368(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.390(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.455(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.476(10) . ?
C9 C10 1.354(10) . ?
C10 C11 1.377(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.376(11) . ?
C11 H11A 0.9300 . ?
C12 C13 1.397(10) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C19 1.380(10) . ?
C14 C15 1.425(10) . ?
C15 C16 1.326(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.359(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.357(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.375(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.435(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.474(11) . ?
C22 C23 1.408(11) . ?
C23 C24 1.358(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.343(13) . ?
C24 H24A 0.9300 . ?
C25 C26 1.462(13) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.412(12) . ?
C27 C32 1.420(12) . ?
C28 C29 1.383(14) . ?
C28 H28A 0.9300 . ?
C29 C30 1.387(15) . ?
C29 H29A 0.9300 . ?
C30 C31 1.408(13) . ?
C30 H30A 0.9300 . ?
C31 C32 1.443(12) . ?
C31 H31A 0.9300 . ?
C32 C33 1.421(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.447(10) . ?
C35 C36 1.413(10) . ?
C36 C37 1.414(12) . ?
C36 H36A 0.9300 . ?
C37 C38 1.343(11) . ?
C37 H37A 0.9300 . ?
C38 C39 1.400(10) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C45 1.406(11) . ?
C40 C41 1.414(11) . ?
C41 C42 1.324(11) . ?
C41 H41A 0.9300 . ?
C42 C43 1.393(13) . ?
C42 H42A 0.9300 . ?
C43 C44 1.392(12) . ?
C43 H43A 0.9300 . ?
C44 C45 1.399(10) . ?
C44 H44A 0.9300 . ?
C45 C46 1.439(10) . ?
C46 H46A 0.9300 . ?
C47 C48 1.476(10) . ?
C48 C49 1.375(10) . ?
C49 C50 1.366(10) . ?
C49 H49A 0.9300 . ?
C50 C51 1.371(11) . ?
C50 H50A 0.9300 . ?
C51 C52 1.344(11) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C58 1.397(11) . ?
C53 C54 1.444(11) . ?
C54 C55 1.304(11) . ?
C54 H54A 0.9300 . ?
C55 C56 1.378(12) . ?
C55 H55A 0.9300 . ?
C56 C57 1.369(11) . ?
C56 H56A 0.9300 . ?
C57 C58 1.380(10) . ?
C57 H57A 0.9300 . ?
C58 C59 1.413(10) . ?
C59 H59A 0.9300 . ?
C60 C61 1.502(10) . ?
C61 C62 1.354(10) . ?
C62 C63 1.400(11) . ?
C62 H62A 0.9300 . ?
C63 C64 1.379(11) . ?
C63 H63A 0.9300 . ?
C64 C65 1.354(10) . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C66 C67 1.394(11) . ?
C66 C71 1.469(11) . ?
C67 C68 1.375(11) . ?
C67 H67A 0.9300 . ?
C68 C69 1.387(11) . ?
C68 H68A 0.9300 . ?
C69 C70 1.363(11) . ?
C69 H69A 0.9300 . ?
C70 C71 1.405(10) . ?
C70 H70A 0.9300 . ?
C71 C72 1.447(10) . ?
C72 H72A 0.9300 . ?
C73 C74 1.483(11) . ?
C74 C75 1.413(10) . ?
C75 C76 1.337(11) . ?
C75 H75A 0.9300 . ?
C76 C77 1.427(13) . ?
C76 H76A 0.9300 . ?
C77 C78 1.380(12) . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 O19 1.411(13) . ?
C86 O20 1.387(17) . ?
O21 C87 1.61(3) . ?
C88 O22 1.412(10) . ?
C89 O23 1.347(13) . ?
C89 O23' 1.47(3) . ?
C90 O24 1.30(2) . ?
C91 O25 1.474(12) . ?
C92 O26 1.31(2) . ?
O27 C93' 1.22(3) . ?
O27 C93 1.409(17) . ?
C94 O28 1.454(15) . ?
