#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:37:48 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/57/7235767.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_7235767
loop_
_publ_author_name
'Zheng, Xiaofang'
'Zhou, Li'
'Huang, Yumei'
'Wang, Chenggang'
'Duan, Jingui'
'Wen, Lili'
'Tian, Zhengfang'
'Li, Dongfeng'
_publ_section_title
;
 A series of metal--organic frameworks based on 5-(4-pyridyl)-isophthalic
 acid: selective sorption and fluorescence sensing
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              12413
_journal_paper_doi               10.1039/C4TA01900H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C212 H231 N25 Ni12 O78'
_chemical_formula_weight         5081.74
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                100.496(2)
_cell_angle_beta                 99.542(3)
_cell_angle_gamma                101.674(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9495(17)
_cell_length_b                   22.0856(14)
_cell_length_c                   28.3314(10)
_cell_measurement_reflns_used    5752
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.16
_cell_volume                     6449.6(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54730
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.9121
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2638
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1653
_refine_ls_number_reflns         26013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.08P)²+1.88P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                15404
_reflns_number_total             26013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta01900h2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7235767
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
C1 C 0.7884(4) -0.10948(18) 0.19229(14) 0.0411(9) Uani 1 1 d .
C2 C 0.9131(4) -0.07650(18) 0.19615(12) 0.0393(9) Uani 1 1 d .
H2 H 0.9323 -0.0327 0.1998 0.047 Uiso 1 1 calc R
C3 C 1.0086(4) -0.10853(18) 0.19454(13) 0.0400(9) Uani 1 1 d .
C4 C 0.9817(4) -0.17391(17) 0.19031(13) 0.0376(9) Uani 1 1 d .
H4 H 1.0466 -0.1953 0.1901 0.045 Uiso 1 1 calc R
C5 C 0.8565(4) -0.20687(17) 0.18638(13) 0.0381(9) Uani 1 1 d .
C6 C 0.7602(4) -0.17336(17) 0.18849(13) 0.0380(9) Uani 1 1 d .
H6 H 0.6770 -0.1949 0.1873 0.046 Uiso 1 1 calc R
C7 C 0.6777(4) -0.07801(17) 0.19416(14) 0.0408(9) Uani 1 1 d .
C8 C 1.1324(4) -0.07364(18) 0.18959(13) 0.0393(9) Uani 1 1 d .
C9 C 0.8553(4) -0.37431(17) 0.19860(13) 0.0428(10) Uani 1 1 d .
H9 H 0.9021 -0.3955 0.2175 0.051 Uiso 1 1 calc R
C10 C 0.8894(4) -0.30904(17) 0.20930(14) 0.0396(9) Uani 1 1 d .
H10 H 0.9560 -0.2867 0.2354 0.048 Uiso 1 1 calc R
C11 C 0.8225(4) -0.27717(17) 0.18030(13) 0.0378(9) Uani 1 1 d .
C12 C 0.7213(4) -0.31312(18) 0.14253(13) 0.0400(9) Uani 1 1 d .
H12 H 0.6744 -0.2929 0.1228 0.048 Uiso 1 1 calc R
C13 C 0.6912(4) -0.37636(17) 0.13452(14) 0.0415(10) Uani 1 1 d .
H13 H 0.6229 -0.3993 0.1093 0.050 Uiso 1 1 calc R
C14 C 0.3293(4) -0.50570(18) 0.14907(14) 0.0400(9) Uani 1 1 d .
C15 C 0.3562(4) -0.44172(18) 0.15420(12) 0.0368(9) Uani 1 1 d .
H15 H 0.4376 -0.4205 0.1528 0.044 Uiso 1 1 calc R
C16 C 0.2637(4) -0.40619(17) 0.16158(13) 0.0401(9) Uani 1 1 d .
C17 C 0.1421(4) -0.43926(18) 0.16427(14) 0.0437(10) Uani 1 1 d .
H17 H 0.0804 -0.4172 0.1705 0.052 Uiso 1 1 calc R
C18 C 0.1128(4) -0.50698(17) 0.15750(13) 0.0369(9) Uani 1 1 d .
C19 C 0.2017(4) -0.54040(18) 0.14820(13) 0.0405(9) Uani 1 1 d .
H19 H 0.1805 -0.5845 0.1415 0.049 Uiso 1 1 calc R
C20 C 0.4037(4) -0.24025(18) 0.14973(13) 0.0435(10) Uani 1 1 d .
H20 H 0.4561 -0.2204 0.1315 0.052 Uiso 1 1 calc R
C21 C 0.3752(4) -0.30712(18) 0.14296(13) 0.0399(9) Uani 1 1 d .
H21 H 0.4097 -0.3315 0.1208 0.048 Uiso 1 1 calc R
C22 C 0.2924(4) -0.33650(17) 0.17068(14) 0.0399(9) Uani 1 1 d .
C23 C 0.2524(4) -0.29972(17) 0.20443(13) 0.0366(9) Uani 1 1 d .
H23 H 0.2046 -0.3179 0.2247 0.044 Uiso 1 1 calc R
C24 C 0.2815(4) -0.23415(17) 0.20961(13) 0.0397(9) Uani 1 1 d .
H24 H 0.2489 -0.2099 0.2326 0.048 Uiso 1 1 calc R
C25 C 0.4326(4) -0.53802(17) 0.13884(13) 0.0396(9) Uani 1 1 d .
C26 C -0.0249(4) -0.53768(18) 0.15513(14) 0.0404(9) Uani 1 1 d .
C27 C 0.2540(4) -0.12844(18) 0.03686(13) 0.0429(10) Uani 1 1 d .
C28 C 0.2882(4) -0.18297(18) 0.01428(14) 0.0435(10) Uani 1 1 d .
H28 H 0.3459 -0.2000 0.0324 0.052 Uiso 1 1 calc R
C29 C 0.2363(4) -0.21189(17) -0.03524(13) 0.0386(9) Uani 1 1 d .
C30 C 0.1454(4) -0.18553(18) -0.06091(13) 0.0407(9) Uani 1 1 d .
H30 H 0.1075 -0.2050 -0.0935 0.049 Uiso 1 1 calc R
C31 C 0.1110(4) -0.13227(18) -0.03955(13) 0.0406(9) Uani 1 1 d .
C32 C 0.1730(4) -0.10142(18) 0.00910(13) 0.0434(10) Uani 1 1 d .
H32 H 0.1593 -0.0624 0.0227 0.052 Uiso 1 1 calc R
C33 C -0.1841(4) -0.12239(17) -0.12472(13) 0.0419(10) Uani 1 1 d .
H33 H -0.2563 -0.1507 -0.1451 0.050 Uiso 1 1 calc R
C34 C -0.0964(3) -0.14560(17) -0.09836(13) 0.0367(9) Uani 1 1 d .
H34 H -0.1111 -0.1892 -0.1011 0.044 Uiso 1 1 calc R
C35 C 0.0143(4) -0.10690(18) -0.06749(14) 0.0431(10) Uani 1 1 d .
C36 C 0.0337(4) -0.03902(16) -0.06692(12) 0.0367(9) Uani 1 1 d .
H36 H 0.1082 -0.0096 -0.0497 0.044 Uiso 1 1 calc R
C37 C -0.0640(4) -0.02200(18) -0.09314(13) 0.0375(9) Uani 1 1 d .
H37 H -0.0562 0.0213 -0.0905 0.045 Uiso 1 1 calc R
C38 C 0.3070(4) -0.09622(18) 0.09004(13) 0.0384(9) Uani 1 1 d .
C39 C 0.2678(4) -0.26844(18) -0.06260(13) 0.0393(9) Uani 1 1 d .
C40 C 0.2995(4) 0.15041(18) 0.29076(13) 0.0387(9) Uani 1 1 d .
C41 C 0.2316(4) 0.18371(17) 0.26587(14) 0.0380(9) Uani 1 1 d .
H41 H 0.2253 0.1779 0.2321 0.046 Uiso 1 1 calc R
C42 C 0.1711(4) 0.22615(18) 0.28897(13) 0.0402(9) Uani 1 1 d .
C43 C 0.1897(4) 0.23785(17) 0.33969(13) 0.0402(9) Uani 1 1 d .
H43 H 0.1513 0.2670 0.3557 0.048 Uiso 1 1 calc R
C44 C 0.2645(4) 0.20723(17) 0.36773(13) 0.0371(9) Uani 1 1 d .
C45 C 0.3166(4) 0.16144(18) 0.34233(13) 0.0392(9) Uani 1 1 d .
H45 H 0.3626 0.1383 0.3595 0.047 Uiso 1 1 calc R
C46 C 0.0169(4) 0.29604(17) 0.18947(13) 0.0411(10) Uani 1 1 d .
H46 H 0.0301 0.3048 0.1596 0.049 Uiso 1 1 calc R
C47 C 0.1037(4) 0.26915(17) 0.21574(13) 0.0392(9) Uani 1 1 d .
H47 H 0.1720 0.2591 0.2031 0.047 Uiso 1 1 calc R
C48 C 0.0859(4) 0.25788(17) 0.26055(13) 0.0394(9) Uani 1 1 d .
C49 C -0.0168(4) 0.27563(17) 0.27913(14) 0.0416(9) Uani 1 1 d .
H49 H -0.0294 0.2708 0.3100 0.050 Uiso 1 1 calc R
C50 C -0.0974(4) 0.30039(17) 0.24970(13) 0.0410(10) Uani 1 1 d .
H50 H -0.1656 0.3114 0.2619 0.049 Uiso 1 1 calc R
C51 C 0.3602(4) 0.10518(18) 0.26179(13) 0.0397(9) Uani 1 1 d .
C52 C 0.2818(4) 0.22543(18) 0.42197(13) 0.0388(9) Uani 1 1 d .
C53 C 0.7328(4) 0.19996(18) 0.52956(13) 0.0402(9) Uani 1 1 d .
C54 C 0.7080(4) 0.13644(17) 0.52598(13) 0.0397(9) Uani 1 1 d .
H54 H 0.6274 0.1151 0.5282 0.048 Uiso 1 1 calc R
C55 C 0.8008(4) 0.10186(18) 0.51897(13) 0.0396(9) Uani 1 1 d .
C56 C 0.9237(4) 0.13568(18) 0.51713(13) 0.0427(10) Uani 1 1 d .
H56 H 0.9861 0.1135 0.5125 0.051 Uiso 1 1 calc R
C57 C 0.9542(4) 0.20142(17) 0.52209(13) 0.0409(10) Uani 1 1 d .
C58 C 0.8586(3) 0.23675(18) 0.52886(13) 0.0372(9) Uani 1 1 d .
H58 H 0.8764 0.2806 0.5326 0.045 Uiso 1 1 calc R
C59 C 0.6594(4) -0.06586(17) 0.52732(13) 0.0383(9) Uani 1 1 d .
H59 H 0.6063 -0.0861 0.5451 0.046 Uiso 1 1 calc R
C60 C 0.6893(3) 0.00043(17) 0.53595(13) 0.0370(9) Uani 1 1 d .
H60 H 0.6559 0.0240 0.5590 0.044 Uiso 1 1 calc R
C61 C 0.7684(4) 0.03021(18) 0.50995(13) 0.0386(9) Uani 1 1 d .
C62 C 0.8197(4) -0.00510(19) 0.47573(14) 0.0469(10) Uani 1 1 d .
H62 H 0.8761 0.0155 0.4593 0.056 Uiso 1 1 calc R
C63 C 0.7868(4) -0.07088(19) 0.46613(14) 0.0478(11) Uani 1 1 d .
H63 H 0.8173 -0.0944 0.4420 0.057 Uiso 1 1 calc R
C64 C 0.6265(3) 0.23374(17) 0.53354(12) 0.0352(9) Uani 1 1 d .
C65 C 1.0847(4) 0.23323(18) 0.51940(13) 0.0386(9) Uani 1 1 d .
C66 C 0.2623(4) 0.46549(17) 0.62764(14) 0.0419(10) Uani 1 1 d .
C67 C 0.2825(4) 0.47909(18) 0.67805(13) 0.0417(10) Uani 1 1 d .
H67 H 0.3330 0.4582 0.6958 0.050 Uiso 1 1 calc R
C68 C 0.2279(4) 0.52410(17) 0.70309(12) 0.0362(9) Uani 1 1 d .
C69 C 0.1530(4) 0.55404(18) 0.67552(13) 0.0409(9) Uani 1 1 d .
H69 H 0.1195 0.5852 0.6918 0.049 Uiso 1 1 calc R
C70 C 0.1252(4) 0.53923(17) 0.62340(13) 0.0389(9) Uani 1 1 d .
C71 C 0.1863(4) 0.49711(18) 0.60013(15) 0.0449(10) Uani 1 1 d .
H71 H 0.1773 0.4896 0.5662 0.054 Uiso 1 1 calc R
C72 C -0.1497(4) 0.61271(18) 0.58694(13) 0.0434(10) Uani 1 1 d .
H72 H -0.2155 0.6254 0.5999 0.052 Uiso 1 1 calc R
C73 C -0.0674(4) 0.58468(18) 0.61472(14) 0.0411(9) Uani 1 1 d .
H73 H -0.0813 0.5768 0.6448 0.049 Uiso 1 1 calc R
C74 C 0.0365(3) 0.56879(16) 0.59609(13) 0.0358(9) Uani 1 1 d .
C75 C 0.0518(4) 0.58039(17) 0.55004(13) 0.0395(9) Uani 1 1 d .
H75 H 0.1183 0.5697 0.5365 0.047 Uiso 1 1 calc R
C76 C -0.0349(4) 0.60835(16) 0.52490(13) 0.0403(10) Uani 1 1 d .
H76 H -0.0225 0.6181 0.4952 0.048 Uiso 1 1 calc R
C77 C 0.3166(4) 0.41751(19) 0.59909(13) 0.0453(10) Uani 1 1 d .
C78 C 0.2498(4) 0.54243(17) 0.75735(12) 0.0374(9) Uani 1 1 d .
C79 C 0.1659(4) 0.47650(18) 0.93624(14) 0.0422(9) Uani 1 1 d .
H79 H 0.0992 0.4548 0.9100 0.051 Uiso 1 1 calc R
C80 C 0.1512(4) 0.47597(18) 0.98441(13) 0.0435(10) Uani 1 1 d .
H80 H 0.0752 0.4539 0.9902 0.052 Uiso 1 1 calc R
C81 C 0.2514(3) 0.50877(17) 1.02356(14) 0.0388(9) Uani 1 1 d .
H81 H 0.2428 0.5086 1.0557 0.047 Uiso 1 1 calc R
C82 C 0.3658(4) 0.54218(18) 1.01433(14) 0.0450(10) Uani 1 1 d .
H82 H 0.4328 0.5645 1.0403 0.054 Uiso 1 1 calc R
C83 C 0.3780(4) 0.54155(18) 0.96626(14) 0.0437(10) Uani 1 1 d .
H83 H 0.4537 0.5632 0.9601 0.052 Uiso 1 1 calc R
C84 C 0.4141(4) 0.21534(18) 0.72958(13) 0.0444(10) Uani 1 1 d .
H84A H 0.4217 0.1723 0.7215 0.067 Uiso 1 1 calc R
H84B H 0.3555 0.2184 0.7511 0.067 Uiso 1 1 calc R
H84C H 0.4961 0.2426 0.7456 0.067 Uiso 1 1 calc R
C85 C 0.2636(4) 0.27219(18) 0.67539(13) 0.0400(9) Uani 1 1 d .
H85A H 0.2890 0.3029 0.6567 0.060 Uiso 1 1 calc R
H85B H 0.2531 0.2934 0.7066 0.060 Uiso 1 1 calc R
H85C H 0.1843 0.2435 0.6578 0.060 Uiso 1 1 calc R
C86 C 0.3880(4) 0.20493(19) 0.63603(14) 0.0408(9) Uani 1 1 d .
C87 C 0.4934(4) 0.16993(18) 0.64198(14) 0.0429(10) Uani 1 1 d .
H87A H 0.5066 0.1522 0.6102 0.064 Uiso 1 1 calc R
H87B H 0.4695 0.1365 0.6585 0.064 Uiso 1 1 calc R
H87C H 0.5708 0.1989 0.6610 0.064 Uiso 1 1 calc R
C88 C 0.4611(7) 0.0149(3) 0.9745(3) 0.0412(19) Uani 0.50 1 d P
H88C H 0.4865 0.0134 1.0083 0.062 Uiso 0.50 1 d PR
H88A H 0.5302 0.0245 0.9576 0.062 Uiso 0.50 1 d PR
H88B H 0.4039 -0.0234 0.9535 0.062 Uiso 0.50 1 d PR
C89 C 0.3388(7) 0.0640(4) 0.9113(3) 0.0400(18) Uani 0.50 1 d P
H89A H 0.2519 0.0397 0.9015 0.060 Uiso 0.50 1 calc PR
H89B H 0.3897 0.0449 0.8914 0.060 Uiso 0.50 1 calc PR
H89C H 0.3427 0.1065 0.9072 0.060 Uiso 0.50 1 calc PR
C90 C 0.3678(8) 0.0977(4) 0.9989(3) 0.045(2) Uani 0.50 1 d P
C91 C 0.3089(8) 0.1539(4) 0.9934(3) 0.047(2) Uani 0.50 1 d P
H91A H 0.2981 0.1580 0.9599 0.070 Uiso 0.50 1 calc PR
H91B H 0.3642 0.1920 1.0144 0.070 Uiso 0.50 1 calc PR
H91C H 0.2274 0.1469 1.0025 0.070 Uiso 0.50 1 calc PR
C92 C 0.1373(4) 0.99778(17) 0.32730(14) 0.0428(10) Uani 1 1 d .
H92A H 0.2286 1.0057 0.3340 0.064 Uiso 1 1 calc R
H92B H 0.1122 1.0313 0.3472 0.064 Uiso 1 1 calc R
H92C H 0.1062 0.9961 0.2932 0.064 Uiso 1 1 calc R
C93 C -0.0445(4) 0.92991(18) 0.35436(13) 0.0422(10) Uani 1 1 d .
H93A H -0.1115 0.9052 0.3273 0.063 Uiso 1 1 calc R
H93B H -0.0589 0.9714 0.3641 0.063 Uiso 1 1 calc R
H93C H -0.0438 0.9094 0.3815 0.063 Uiso 1 1 calc R
C94 C 0.1383(4) 0.89574(19) 0.33759(14) 0.0434(10) Uani 1 1 d .
C95 C 0.0814(4) 0.83072(17) 0.34395(14) 0.0449(10) Uani 1 1 d .
H95A H 0.0519 0.8342 0.3742 0.067 Uiso 1 1 calc R
H95B H 0.1448 0.8064 0.3447 0.067 Uiso 1 1 calc R
H95C H 0.0109 0.8099 0.3170 0.067 Uiso 1 1 calc R
C96 C 0.8695(8) 0.1043(4) 0.1751(3) 0.045(2) Uani 0.50 1 d P
H96A H 0.8284 0.0606 0.1604 0.067 Uiso 0.50 1 calc PR
H96B H 0.9598 0.1088 0.1845 0.067 Uiso 0.50 1 calc PR
H96C H 0.8530 0.1298 0.1518 0.067 Uiso 0.50 1 calc PR
C97 C 0.8790(7) 0.0988(3) 0.2596(2) 0.0374(18) Uani 0.50 1 d P
H97A H 0.9031 0.1307 0.2896 0.056 Uiso 0.50 1 calc PR
H97B H 0.9533 0.0859 0.2518 0.056 Uiso 0.50 1 calc PR
H97C H 0.8188 0.0629 0.2635 0.056 Uiso 0.50 1 calc PR
C98 C 0.7311(8) 0.1480(4) 0.2233(3) 0.044(2) Uani 0.50 1 d P
C99 C 0.6836(8) 0.1650(3) 0.2693(3) 0.043(2) Uani 0.50 1 d P
H99A H 0.6563 0.1273 0.2810 0.064 Uiso 0.50 1 calc PR
H99B H 0.6132 0.1841 0.2626 0.064 Uiso 0.50 1 calc PR
H99C H 0.7510 0.1944 0.2939 0.064 Uiso 0.50 1 calc PR
C100 C 0.8923(7) 0.2385(4) 0.4071(3) 0.0430(19) Uani 0.50 1 d P
H10A H 0.9541 0.2411 0.4362 0.065 Uiso 0.50 1 calc PR
H10B H 0.8621 0.2766 0.4101 0.065 Uiso 0.50 1 calc PR
H10C H 0.9312 0.2334 0.3791 0.065 Uiso 0.50 1 calc PR
C101 C 0.6667(7) 0.2114(4) 0.4000(3) 0.049(2) Uani 0.50 1 d P
H10D H 0.5899 0.1782 0.3907 0.073 Uiso 0.50 1 calc PR
H10E H 0.6665 0.2381 0.3768 0.073 Uiso 0.50 1 calc PR
H10F H 0.6714 0.2362 0.4321 0.073 Uiso 0.50 1 calc PR
C102 C 0.8190(8) 0.1241(4) 0.3920(3) 0.045(2) Uani 0.50 1 d P
C103 C 0.9582(8) 0.1261(4) 0.3962(3) 0.050(2) Uani 0.50 1 d P
H10G H 0.9776 0.0916 0.4099 0.075 Uiso 0.50 1 calc PR
H10H H 1.0078 0.1656 0.4172 0.075 Uiso 0.50 1 calc PR
H10I H 0.9782 0.1224 0.3642 0.075 Uiso 0.50 1 calc PR
C104 C 0.8401(8) 0.4792(3) 0.6726(3) 0.0427(19) Uani 0.50 1 d P
H10K H 0.9229 0.4869 0.6646 0.064 Uiso 0.50 1 calc PR
H10L H 0.8468 0.5003 0.7060 0.064 Uiso 0.50 1 calc PR
H10J H 0.7834 0.4951 0.6511 0.064 Uiso 0.50 1 calc PR
C105 C 0.8527(4) 0.37356(18) 0.63137(14) 0.0447(10) Uani 1 1 d .
H10M H 0.8898 0.3442 0.6466 0.067 Uiso 0.50 1 calc PR
H10N H 0.9184 0.4030 0.6229 0.067 Uiso 0.50 1 calc PR
H10O H 0.7908 0.3508 0.6022 0.067 Uiso 0.50 1 calc PR
C106 C 0.7136(4) 0.3893(2) 0.68923(14) 0.0413(9) Uani 1 1 d .
C107 C 0.6430(8) 0.4288(4) 0.7156(3) 0.047(2) Uani 0.50 1 d P
H10P H 0.6916 0.4720 0.7249 0.070 Uiso 0.50 1 calc PR
H10Q H 0.6284 0.4140 0.7445 0.070 Uiso 0.50 1 calc PR
H10R H 0.5626 0.4261 0.6947 0.070 Uiso 0.50 1 calc PR
C108 C 0.6093(7) 0.5407(3) 0.6474(2) 0.0362(17) Uani 0.50 1 d P
H10T H 0.5507 0.5017 0.6469 0.054 Uiso 0.50 1 calc PR
H10U H 0.6925 0.5332 0.6469 0.054 Uiso 0.50 1 calc PR
H10V H 0.5808 0.5565 0.6192 0.054 Uiso 0.50 1 calc PR
C109 C 0.7191(7) 0.5833(4) 0.7334(3) 0.0428(19) Uani 0.50 1 d P
H10W H 0.7497 0.6233 0.7566 0.064 Uiso 0.50 1 calc PR
H10X H 0.7882 0.5723 0.7196 0.064 Uiso 0.50 1 calc PR
H10Y H 0.6856 0.5511 0.7496 0.064 Uiso 0.50 1 calc PR
C110 C 0.5575(8) 0.6273(4) 0.6991(3) 0.0395(18) Uani 0.50 1 d P
C111 C 0.5379(7) 0.6580(3) 0.7486(3) 0.0409(19) Uani 0.50 1 d P
H11A H 0.5076 0.6258 0.7653 0.061 Uiso 0.50 1 calc PR
H11B H 0.4762 0.6829 0.7440 0.061 Uiso 0.50 1 calc PR
H11C H 0.6173 0.6849 0.7678 0.061 Uiso 0.50 1 calc PR
C112 C -0.1379(4) 0.72777(18) 0.98616(13) 0.0432(10) Uani 1 1 d .
H11D H -0.1124 0.7608 0.9694 0.065 Uiso 1 1 calc R
H11E H -0.1663 0.7450 1.0149 0.065 Uiso 1 1 calc R
H11F H -0.2063 0.6951 0.9646 0.065 Uiso 1 1 calc R
C113 C 0.0581(4) 0.7299(2) 1.05158(14) 0.0504(11) Uani 1 1 d .
H11Z H 0.0248 0.7628 1.0681 0.076 Uiso 1 1 calc R
H11H H 0.1429 0.7476 1.0481 0.076 Uiso 1 1 calc R
H11G H 0.0603 0.6980 1.0704 0.076 Uiso 1 1 calc R
C114 C -0.0053(4) 0.6588(2) 0.97294(15) 0.0434(10) Uani 1 1 d .
C115 C 0.1255(4) 0.64592(19) 0.97737(14) 0.0493(11) Uani 1 1 d .
H11J H 0.1791 0.6763 0.9647 0.074 Uiso 1 1 calc R
H11K H 0.1190 0.6040 0.9589 0.074 Uiso 1 1 calc R
H11L H 0.1617 0.6492 1.0113 0.074 Uiso 1 1 calc R
N1 N 0.7586(3) -0.40866(14) 0.16255(10) 0.0382(7) Uani 1 1 d .
N2 N 0.3536(3) -0.20445(14) 0.18336(11) 0.0450(8) Uani 1 1 d .
N3 N -0.1707(3) -0.06077(15) -0.12251(11) 0.0411(8) Uani 1 1 d .
N4 N -0.0869(3) 0.30985(14) 0.20647(11) 0.0411(8) Uani 1 1 d .
N5 N 0.7074(3) -0.10168(15) 0.49296(11) 0.0456(8) Uani 1 1 d .
N6 N -0.1358(3) 0.62157(15) 0.54263(11) 0.0431(8) Uani 1 1 d .
N7 N 0.2787(3) 0.50901(15) 0.92756(11) 0.0399(8) Uani 1 1 d .
N8 N 0.3655(3) 0.23532(15) 0.68324(11) 0.0408(8) Uani 1 1 d .
N9 N 0.3908(7) 0.0655(3) 0.9662(2) 0.0473(17) Uani 0.50 1 d P
N10 N 0.0822(3) 0.93567(15) 0.33901(11) 0.0429(8) Uani 1 1 d .
N11 N 0.8194(7) 0.1253(3) 0.2188(2) 0.0414(16) Uani 0.50 1 d P
N12 N 0.7819(6) 0.1823(3) 0.4007(2) 0.0446(16) Uani 0.50 1 d P
N13 N 0.7889(6) 0.4090(3) 0.6664(2) 0.0495(18) Uani 0.50 1 d P
N14 N 0.6155(6) 0.5882(3) 0.6930(2) 0.0435(16) Uani 0.50 1 d P
N15 N -0.0268(3) 0.70022(15) 1.00104(11) 0.0404(8) Uani 1 1 d .
Ni1 Ni 0.39904(5) -0.10697(2) 0.192192(17) 0.03981(13) Uani 1 1 d .
Ni2 Ni 0.31182(5) 0.02689(2) 0.161413(17) 0.04043(13) Uani 1 1 d .
Ni3 Ni 0.34370(4) 0.20096(2) 0.522022(16) 0.03154(11) Uani 1 1 d .
Ni4 Ni 0.26586(4) 0.33915(2) 0.497643(16) 0.03186(11) Uani 1 1 d .
Ni5 Ni 0.21197(5) 0.65038(2) 0.834889(17) 0.03869(13) Uani 1 1 d .
Ni6 Ni 0.28698(5) 0.50900(2) 0.854533(17) 0.03831(13) Uani 1 1 d .
O1 O 0.5934(2) -0.10481(12) 0.21252(9) 0.0422(7) Uani 1 1 d .
O2 O 0.6795(2) -0.02734(12) 0.17958(8) 0.0385(6) Uani 1 1 d .
O3 O 1.1724(2) -0.01600(12) 0.18778(9) 0.0405(6) Uani 1 1 d .
O4 O 1.2204(2) -0.11046(12) 0.19564(9) 0.0417(6) Uani 1 1 d .
O5 O 0.5296(2) -0.50660(12) 0.13139(9) 0.0396(6) Uani 1 1 d .
O6 O 0.4195(2) -0.59733(12) 0.14091(9) 0.0383(6) Uani 1 1 d .
O7 O -0.0528(2) -0.59374(12) 0.15143(9) 0.0405(6) Uani 1 1 d .
O8 O -0.0991(2) -0.50159(12) 0.16119(9) 0.0399(6) Uani 1 1 d .
O9 O 0.2783(2) -0.04405(11) 0.10262(9) 0.0413(6) Uani 1 1 d .
O10 O 0.3672(2) -0.12357(11) 0.11689(8) 0.0411(6) Uani 1 1 d .
O11 O 0.3366(2) -0.29801(12) -0.04134(9) 0.0428(7) Uani 1 1 d .
O12 O 0.2147(2) -0.28356(12) -0.10753(9) 0.0389(6) Uani 1 1 d .
O13 O 0.3412(2) 0.10227(12) 0.21667(9) 0.0398(6) Uani 1 1 d .
O14 O 0.4109(2) 0.06695(11) 0.28305(9) 0.0383(6) Uani 1 1 d .
O15 O 0.3427(2) 0.19684(11) 0.44784(8) 0.0341(6) Uani 1 1 d .
O16 O 0.2381(2) 0.27034(11) 0.43774(8) 0.0322(6) Uani 1 1 d .
O17 O 0.5243(2) 0.19560(11) 0.53378(8) 0.0332(6) Uani 1 1 d .
O18 O 0.6426(2) 0.29076(12) 0.53288(9) 0.0411(6) Uani 1 1 d .
O19 O 1.1567(2) 0.19605(10) 0.51300(8) 0.0322(6) Uani 1 1 d .
O20 O 1.1190(2) 0.29313(11) 0.52340(8) 0.0334(6) Uani 1 1 d .
O21 O 0.3008(2) 0.41641(12) 0.55306(9) 0.0420(7) Uani 1 1 d .
O22 O 0.3722(2) 0.38404(12) 0.61892(8) 0.0411(6) Uani 1 1 d .
O23 O 0.2958(2) 0.50819(12) 0.78273(9) 0.0402(6) Uani 1 1 d .
O24 O 0.2111(2) 0.58980(12) 0.77234(9) 0.0451(7) Uani 1 1 d .
O25 O 0.3414(2) 0.21202(11) 0.59542(8) 0.0323(6) Uani 1 1 d .
O26 O 0.3882(5) 0.0963(2) 1.04377(19) 0.0437(13) Uani 0.50 1 d P
O27 O 0.2420(3) 0.89500(12) 0.32361(9) 0.0429(6) Uani 1 1 d .
O28 O 0.6757(5) 0.1622(2) 0.18501(19) 0.0474(14) Uani 0.50 1 d P
O29 O 0.7394(5) 0.0711(2) 0.38258(18) 0.0467(14) Uani 0.50 1 d P
O30 O 0.6808(5) 0.3306(3) 0.68642(18) 0.0411(13) Uani 0.50 1 d P
O31 O 0.5143(5) 0.6477(2) 0.66260(18) 0.0411(12) Uani 0.50 1 d P
O32 O -0.0776(2) 0.62186(12) 0.93584(9) 0.0449(7) Uani 1 1 d .
O1W O 0.4549(2) -0.00583(11) 0.20396(9) 0.0429(7) Uani 1 1 d .
H1WA H 0.5259 0.0052 0.1957 0.051 Uiso 1 1 d R
H1WB H 0.4638 0.0108 0.2342 0.051 Uiso 1 1 d R
O2W O 0.4004(2) 0.30218(10) 0.54000(8) 0.0334(6) Uani 1 1 d .
H2WA H 0.4736 0.3142 0.5337 0.040 Uiso 1 1 d R
H2WB H 0.4055 0.3160 0.5705 0.040 Uiso 1 1 d R
O3W O 0.3476(2) 0.61247(11) 0.87619(9) 0.0393(6) Uani 1 1 d .
H3X H 0.3512 0.6249 0.9067 0.047 Uiso 1 1 d R
H3Y H 0.4212 0.6252 0.8705 0.047 Uiso 1 1 d R
O4W O 0.4364(2) -0.09441(12) 0.26885(9) 0.0432(7) Uani 1 1 d .
H4X H 0.5174 -0.0863 0.2741 0.052 Uiso 1 1 d R
H4Y H 0.4161 -0.0609 0.2815 0.052 Uiso 1 1 d R
O5W O 0.4512(2) 0.07701(11) 0.13172(9) 0.0411(6) Uani 1 1 d .
H5X H 0.4176 0.0978 0.1129 0.049 Uiso 1 1 d R
H5Y H 0.5158 0.1056 0.1578 0.049 Uiso 1 1 d R
O6W O 0.4144(2) 0.38960(11) 0.47191(8) 0.0342(6) Uani 1 1 d .
H6X H 0.4929 0.3975 0.4955 0.041 Uiso 1 1 d R
H6Y H 0.3970 0.4292 0.4672 0.041 Uiso 1 1 d R
O7W O 0.3764(2) 0.71814(12) 0.82083(9) 0.0422(6) Uani 1 1 d .
H7X H 0.3978 0.7568 0.8456 0.051 Uiso 1 1 d R
H7Y H 0.3533 0.7272 0.7891 0.051 Uiso 1 1 d R
O8W O 0.4670(5) 0.0200(2) 0.34848(17) 0.0398(12) Uani 0.50 1 d P
H8WD H 0.5078 0.0036 0.3286 0.048 Uiso 0.50 1 d PR
H8WB H 0.4730 0.0587 0.3474 0.048 Uiso 0.50 1 d PR
O9W O 0.3388(6) 0.2625(3) 0.1061(2) 0.0482(18) Uani 0.40 1 d P
H9Y H 0.4109 0.2821 0.1027 0.058 Uiso 0.40 1 d PR
H9Z H 0.2993 0.2370 0.0791 0.058 Uiso 0.40 1 d PR
O10W O 0.6381(6) 0.3532(3) 0.4567(2) 0.0461(17) Uani 0.40 1 d P
H10S H 0.6207 0.3317 0.4273 0.055 Uiso 0.40 1 d PR
H10Z H 0.5704 0.3479 0.4680 0.055 Uiso 0.40 1 d PR
O11W O 0.4258(5) 0.5028(2) 0.43722(17) 0.0391(12) Uani 0.50 1 d P
H11O H 0.4649 0.4738 0.4405 0.047 Uiso 0.50 1 d PR
H11N H 0.4594 0.5255 0.4193 0.047 Uiso 0.50 1 d PR
O12W O 0.9741(8) 0.6631(5) 0.3253(3) 0.054(3) Uani 0.30 1 d P
H12A H 0.9583 0.6964 0.3173 0.064 Uiso 0.30 1 d PR
H12B H 1.0438 0.6729 0.3464 0.064 Uiso 0.30 1 d PR
O13W O 0.5158(6) 0.6989(3) 0.0391(2) 0.0445(17) Uani 0.40 1 d P
H13B H 0.4746 0.6623 0.0224 0.053 Uiso 0.40 1 d PR
H13C H 0.4639 0.7217 0.0451 0.053 Uiso 0.40 1 d PR
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
C6 C1 C2 120.3(4) . .
C6 C1 C7 116.0(4) . .
C2 C1 C7 123.7(3) . .
C3 C2 C1 120.1(4) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 120.5(4) . .
C2 C3 C8 117.6(4) . .
C4 C3 C8 121.2(3) . .
C5 C4 C3 119.2(4) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 119.6(4) . .
C4 C5 C11 121.2(3) . .
C6 C5 C11 119.3(3) . .
C1 C6 C5 120.2(4) . .
C1 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
O1 C7 O2 125.3(3) . .
O1 C7 C1 114.4(3) . .
O2 C7 C1 120.3(3) . .
O3 C8 O4 118.7(3) . .
O3 C8 C3 131.3(3) . .
O4 C8 C3 109.2(3) . .
N1 C9 C10 123.3(3) . .
N1 C9 H9 118.3 . .
C10 C9 H9 118.3 . .
C9 C10 C11 118.7(4) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
C10 C11 C12 118.0(3) . .
C10 C11 C5 123.3(3) . .
C12 C11 C5 118.6(3) . .
C13 C12 C11 120.5(4) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 N1 122.0(3) . .
C12 C13 H13 119.0 . .
N1 C13 H13 119.0 . .
C15 C14 C19 120.3(4) . .
C15 C14 C25 116.9(3) . .
C19 C14 C25 122.5(3) . .
C14 C15 C16 122.0(4) . .
C14 C15 H15 119.0 . .
C16 C15 H15 119.0 . .
C17 C16 C15 117.8(3) . .
C17 C16 C22 118.8(4) . .
C15 C16 C22 123.2(3) . .
C16 C17 C18 120.1(4) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 121.0(4) . .
C19 C18 C26 123.5(3) . .
C17 C18 C26 115.1(3) . .
C18 C19 C14 118.5(4) . .
C18 C19 H19 120.7 . .
C14 C19 H19 120.7 . .
N2 C20 C21 120.0(3) . .
N2 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C22 118.9(4) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.5 . .
C23 C22 C21 118.6(4) . .
C23 C22 C16 124.4(4) . .
C21 C22 C16 116.9(3) . .
C22 C23 C24 120.5(4) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
N2 C24 C23 123.3(3) . .
N2 C24 H24 118.3 . .
C23 C24 H24 118.3 . .
O5 C25 O6 122.2(3) . .
O5 C25 C14 118.2(3) . .
O6 C25 C14 119.4(3) . .
O7 C26 O8 125.0(3) . .
O7 C26 C18 117.4(3) . .
O8 C26 C18 117.3(3) . .
C32 C27 C28 119.4(3) . .
C32 C27 C38 118.1(3) . .
C28 C27 C38 122.4(3) . .
C29 C28 C27 120.8(3) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C29 C30 117.5(3) . .
C28 C29 C39 125.0(3) . .
C30 C29 C39 117.5(3) . .
C31 C30 C29 122.6(3) . .
C31 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
C30 C31 C32 118.3(3) . .
C30 C31 C35 120.8(3) . .
C32 C31 C35 120.9(3) . .
C27 C32 C31 120.9(4) . .
C27 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
N3 C33 C34 122.4(3) . .
N3 C33 H33 118.8 . .
C34 C33 H33 118.8 . .
C33 C34 C35 122.6(3) . .
C33 C34 H34 118.7 . .
C35 C34 H34 118.7 . .
C34 C35 C36 115.4(3) . .
C34 C35 C31 122.6(3) . .
C36 C35 C31 121.9(3) . .
C37 C36 C35 115.7(3) . .
C37 C36 H36 122.1 . .
C35 C36 H36 122.1 . .
N3 C37 C36 127.1(3) . .
N3 C37 H37 116.4 . .
C36 C37 H37 116.4 . .
O10 C38 O9 127.1(3) . .
O10 C38 C27 119.0(3) . .
O9 C38 C27 113.8(3) . .
O11 C39 O12 125.4(3) . .
O11 C39 C29 121.1(3) . .
O12 C39 C29 113.4(3) . .
C41 C40 C45 119.7(4) . .
C41 C40 C51 117.6(3) . .
C45 C40 C51 122.7(3) . .
C40 C41 C42 122.1(4) . .
C40 C41 H41 118.9 . .
C42 C41 H41 118.9 . .
C41 C42 C43 118.1(3) . .
C41 C42 C48 121.7(3) . .
C43 C42 C48 120.3(3) . .
C42 C43 C44 122.3(4) . .
C42 C43 H43 118.9 . .
C44 C43 H43 118.9 . .
C43 C44 C45 117.4(3) . .
C43 C44 C52 117.5(3) . .
C45 C44 C52 125.1(3) . .
C44 C45 C40 120.2(3) . .
C44 C45 H45 119.9 . .
C40 C45 H45 119.9 . .
N4 C46 C47 122.1(3) . .
N4 C46 H46 118.9 . .
C47 C46 H46 118.9 . .
C48 C47 C46 118.8(4) . .
C48 C47 H47 120.6 . .
C46 C47 H47 120.6 . .
C47 C48 C49 118.8(3) . .
C47 C48 C42 121.2(4) . .
C49 C48 C42 120.0(4) . .
C50 C49 C48 117.3(4) . .
C50 C49 H49 121.4 . .
C48 C49 H49 121.4 . .
N4 C50 C49 126.0(4) . .
N4 C50 H50 117.0 . .
C49 C50 H50 117.0 . .
O13 C51 O14 124.7(3) . .
O13 C51 C40 115.6(3) . .
O14 C51 C40 119.0(3) . .
O16 C52 O15 125.2(3) . .
O16 C52 C44 115.7(3) . .
O15 C52 C44 119.0(3) . .
C54 C53 C58 121.9(4) . .
C54 C53 C64 119.3(3) . .
C58 C53 C64 118.8(3) . .
C53 C54 C55 121.8(4) . .
C53 C54 H54 119.1 . .
C55 C54 H54 119.1 . .
C54 C55 C56 118.0(3) . .
C54 C55 C61 121.3(4) . .
C56 C55 C61 120.5(3) . .
C57 C56 C55 121.9(4) . .
C57 C56 H56 119.0 . .
C55 C56 H56 119.0 . .
C56 C57 C58 120.0(4) . .
C56 C57 C65 118.6(3) . .
C58 C57 C65 121.4(3) . .
C57 C58 C53 116.3(3) . .
C57 C58 H58 121.9 . .
C53 C58 H58 121.9 . .
N5 C59 C60 121.2(3) . .
N5 C59 H59 119.4 . .
C60 C59 H59 119.4 . .
C61 C60 C59 119.2(4) . .
C61 C60 H60 120.4 . .
C59 C60 H60 120.4 . .
C60 C61 C62 120.4(4) . .
C60 C61 C55 119.5(3) . .
C62 C61 C55 120.1(4) . .
C63 C62 C61 120.3(4) . .
C63 C62 H62 119.9 . .
C61 C62 H62 119.9 . .
C62 C63 N5 119.7(4) . .
C62 C63 H63 120.2 . .
N5 C63 H63 120.2 . .
O18 C64 O17 127.5(3) . .
O18 C64 C53 121.2(3) . .
O17 C64 C53 111.1(3) . .
O19 C65 O20 124.2(3) . .
O19 C65 C57 113.9(3) . .
O20 C65 C57 122.0(3) . .
C67 C66 C71 120.3(3) . .
C67 C66 C77 123.1(4) . .
C71 C66 C77 116.7(3) . .
C66 C67 C68 120.8(4) . .
C66 C67 H67 119.6 . .
C68 C67 H67 119.6 . .
C69 C68 C67 118.0(3) . .
C69 C68 C78 118.6(3) . .
C67 C68 C78 123.3(3) . .
C68 C69 C70 122.8(4) . .
C68 C69 H69 118.6 . .
C70 C69 H69 118.6 . .
C71 C70 C69 117.3(3) . .
C71 C70 C74 122.4(3) . .
C69 C70 C74 120.3(3) . .
C70 C71 C66 120.5(4) . .
C70 C71 H71 119.8 . .
C66 C71 H71 119.8 . .
N6 C72 C73 121.9(3) . .
N6 C72 H72 119.1 . .
C73 C72 H72 119.1 . .
C72 C73 C74 118.7(4) . .
C72 C73 H73 120.6 . .
C74 C73 H73 120.6 . .
C75 C74 C73 118.5(3) . .
C75 C74 C70 120.4(3) . .
C73 C74 C70 121.1(3) . .
C76 C75 C74 118.9(4) . .
C76 C75 H75 120.5 . .
C74 C75 H75 120.5 . .
N6 C76 C75 121.8(3) . .
N6 C76 H76 119.1 . .
C75 C76 H76 119.1 . .
O22 C77 O21 124.2(3) . .
O22 C77 C66 121.3(3) . .
O21 C77 C66 114.4(3) . .
O24 C78 O23 127.0(3) . .
O24 C78 C68 113.3(3) . .
O23 C78 C68 119.6(3) . .
N7 C79 C80 120.5(3) . .
N7 C79 H79 119.8 . .
C80 C79 H79 119.8 . .
C81 C80 C79 119.4(3) . .
C81 C80 H80 120.3 . .
C79 C80 H80 120.3 . .
C80 C81 C82 119.7(3) . .
C80 C81 H81 120.1 . .
C82 C81 H81 120.1 . .
C83 C82 C81 119.6(4) . .
C83 C82 H82 120.2 . .
C81 C82 H82 120.2 . .
N7 C83 C82 120.5(4) . .
N7 C83 H83 119.7 . .
C82 C83 H83 119.7 . .
N8 C84 H84A 109.5 . .
N8 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
N8 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
N8 C85 H85A 109.5 . .
N8 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
N8 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
O25 C86 N8 126.2(3) . .
O25 C86 C87 120.7(3) . .
N8 C86 C87 112.6(3) . .
C86 C87 H87A 109.5 . .
C86 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C86 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
N9 C88 C88 139.8(8) . 2_657
N9 C88 H88C 114.7 . .
N9 C88 H88A 101.6 . .
C88 C88 H88A 101.4 2_657 .
H88C C88 H88A 115.5 . .
N9 C88 H88B 103.0 . .
C88 C88 H88B 102.6 2_657 .
H88C C88 H88B 115.6 . .
H88A C88 H88B 104.7 . .
N9 C89 H89A 109.5 . .
N9 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
N9 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
N9 C90 O26 129.4(8) . .
N9 C90 C91 122.9(8) . .
O26 C90 C91 107.7(7) . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
N10 C92 H92A 109.5 . .
N10 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
N10 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
N10 C93 H93A 109.5 . .
N10 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
N10 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
N10 C94 O27 128.3(4) . .
N10 C94 C95 122.3(4) . .
O27 C94 C95 108.6(4) . .
C94 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C94 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
N11 C96 H96A 109.5 . .
N11 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
N11 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
N11 C97 H97A 109.5 . .
N11 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
N11 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
N11 C98 O28 115.9(8) . .
N11 C98 C99 127.1(7) . .
O28 C98 C99 116.9(8) . .
C98 C99 H99A 109.5 . .
C98 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C98 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
N12 C100 H10A 109.5 . .
N12 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
N12 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
N12 C101 H10D 109.5 . .
N12 C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
N12 C101 H10F 109.5 . .
H10D C101 H10F 109.5 . .
H10E C101 H10F 109.5 . .
O29 C102 N12 122.2(8) . .
O29 C102 C103 119.5(7) . .
N12 C102 C103 118.3(7) . .
C102 C103 H10G 109.5 . .
C102 C103 H10H 109.5 . .
H10G C103 H10H 109.5 . .
C102 C103 H10I 109.5 . .
H10G C103 H10I 109.5 . .
H10H C103 H10I 109.5 . .
N13 C104 H10K 109.5 . .
N13 C104 H10L 109.5 . .
H10K C104 H10L 109.5 . .
N13 C104 H10J 109.5 . .
H10K C104 H10J 109.5 . .
H10L C104 H10J 109.5 . .
N13 C105 H10M 109.5 . .
N13 C105 H10N 109.5 . .
H10M C105 H10N 109.5 . .
N13 C105 H10O 109.5 . .
H10M C105 H10O 109.5 . .
H10N C105 H10O 109.5 . .
N13 C106 O30 119.4(5) . .
N13 C106 C107 123.4(6) . .
O30 C106 C107 116.7(5) . .
C106 C107 H10P 109.5 . .
C106 C107 H10Q 109.5 . .
H10P C107 H10Q 109.5 . .
C106 C107 H10R 109.5 . .
H10P C107 H10R 109.5 . .
H10Q C107 H10R 109.5 . .
N14 C108 H10T 109.5 . .
N14 C108 H10U 109.5 . .
H10T C108 H10U 109.5 . .
N14 C108 H10V 109.5 . .
H10T C108 H10V 109.5 . .
H10U C108 H10V 109.5 . .
N14 C109 H10W 109.5 . .
N14 C109 H10X 109.5 . .
H10W C109 H10X 109.5 . .
N14 C109 H10Y 109.5 . .
H10W C109 H10Y 109.5 . .
H10X C109 H10Y 109.5 . .
N14 C110 O31 118.3(8) . .
N14 C110 C111 124.4(7) . .
O31 C110 C111 117.2(7) . .
C110 C111 H11A 109.5 . .
C110 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C110 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
N15 C112 H11D 109.5 . .
N15 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
N15 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
N15 C113 H11Z 109.5 . .
N15 C113 H11H 109.5 . .
H11Z C113 H11H 109.5 . .
N15 C113 H11G 109.5 . .
H11Z C113 H11G 109.5 . .
H11H C113 H11G 109.5 . .
N15 C114 O32 129.1(4) . .
N15 C114 C115 121.7(4) . .
O32 C114 C115 109.1(4) . .
C114 C115 H11J 109.5 . .
C114 C115 H11K 109.5 . .
H11J C115 H11K 109.5 . .
C114 C115 H11L 109.5 . .
H11J C115 H11L 109.5 . .
H11K C115 H11L 109.5 . .
C9 N1 C13 117.5(2) . .
C9 N1 Ni6 122.27(18) . 2_656
C13 N1 Ni6 120.17(18) . 2_656
C24 N2 C20 118.5(2) . .
C24 N2 Ni1 123.0(2) . .
C20 N2 Ni1 118.48(19) . .
C33 N3 C37 116.4(2) . .
C33 N3 Ni2 121.10(19) . 2
C37 N3 Ni2 122.45(19) . 2
C50 N4 C46 116.8(2) . .
C50 N4 Ni5 123.2(2) . 2_566
C46 N4 Ni5 119.81(19) . 2_566
C59 N5 C63 119.2(2) . .
C59 N5 Ni3 121.1(2) . 2_656
C63 N5 Ni3 119.66(18) . 2_656
C72 N6 C76 120.0(2) . .
C72 N6 Ni4 119.7(2) . 2_566
C76 N6 Ni4 120.17(19) . 2_566
C83 N7 C79 120.3(3) . .
C83 N7 Ni6 122.7(3) . .
C79 N7 Ni6 116.96(18) . .
C86 N8 C84 120.3(3) . .
C86 N8 C85 110.6(3) . .
C84 N8 C85 127.1(3) . .
C90 N9 C88 120.6(7) . .
C90 N9 C89 124.2(7) . .
C88 N9 C89 114.7(6) . .
C94 N10 C92 120.5(4) . .
C94 N10 C93 123.5(4) . .
C92 N10 C93 115.9(3) . .
C98 N11 C96 131.0(7) . .
C98 N11 C97 119.5(7) . .
C96 N11 C97 108.0(6) . .
C102 N12 C100 112.0(6) . .
C102 N12 C101 143.6(7) . .
C100 N12 C101 103.8(6) . .
C106 N13 C105 129.6(6) . .
C106 N13 C104 120.9(6) . .
C105 N13 C104 109.4(6) . .
C110 N14 C108 129.3(7) . .
C110 N14 C109 121.1(7) . .
C108 N14 C109 109.5(6) . .
C114 N15 C112 119.9(3) . .
C114 N15 C113 122.8(4) . .
C112 N15 C113 117.2(3) . .
O4 Ni1 O10 95.10(10) 1_455 .
O4 Ni1 N2 86.94(12) 1_455 .
O10 Ni1 N2 86.44(11) . .
O4 Ni1 O4W 86.81(10) 1_455 .
O10 Ni1 O4W 176.74(10) . .
N2 Ni1 O4W 91.03(11) . .
O4 Ni1 O1 161.27(10) 1_455 .
O10 Ni1 O1 103.19(10) . .
N2 Ni1 O1 90.13(11) . .
O4W Ni1 O1 74.74(10) . .
O4 Ni1 O1W 95.18(10) 1_455 .
O10 Ni1 O1W 95.40(10) . .
N2 Ni1 O1W 177.05(11) . .
O4W Ni1 O1W 87.05(9) . .
O1 Ni1 O1W 87.20(10) . .
O3 Ni2 O9 92.99(11) 1_455 .
O3 Ni2 O13 88.87(11) 1_455 .
O9 Ni2 O13 175.40(10) . .
O3 Ni2 O5W 175.59(10) 1_455 .
O9 Ni2 O5W 88.09(10) . .
O13 Ni2 O5W 89.74(10) . .
O3 Ni2 N3 84.64(12) 1_455 2
O9 Ni2 N3 87.03(11) . 2
O13 Ni2 N3 88.95(11) . 2
O5W Ni2 N3 91.15(11) . 2
O3 Ni2 O1W 94.28(10) 1_455 .
O9 Ni2 O1W 95.08(9) . .
O13 Ni2 O1W 88.98(9) . .
O5W Ni2 O1W 89.88(10) . .
N3 Ni2 O1W 177.68(11) 2 .
O17 Ni3 O19 172.72(9) . 1_455
O17 Ni3 O25 91.88(9) . .
O19 Ni3 O25 85.10(9) 1_455 .
O17 Ni3 O15 90.35(9) . .
O19 Ni3 O15 93.14(9) 1_455 .
O25 Ni3 O15 175.41(9) . .
O17 Ni3 N5 87.66(11) . 2_656
O19 Ni3 N5 85.98(11) 1_455 2_656
O25 Ni3 N5 94.63(11) . 2_656
O15 Ni3 N5 89.47(11) . 2_656
O17 Ni3 O2W 90.98(9) . .
O19 Ni3 O2W 95.26(9) 1_455 .
O25 Ni3 O2W 83.60(9) . .
O15 Ni3 O2W 92.35(9) . .
N5 Ni3 O2W 177.74(11) 2_656 .
O16 Ni4 O21 172.86(10) . .
O16 Ni4 O20 94.09(10) . 1_455
O21 Ni4 O20 91.86(10) . 1_455
O16 Ni4 O6W 87.50(9) . .
O21 Ni4 O6W 86.45(10) . .
O20 Ni4 O6W 177.82(9) 1_455 .
O16 Ni4 N6 87.80(10) . 2_566
O21 Ni4 N6 88.40(10) . 2_566
O20 Ni4 N6 88.58(12) 1_455 2_566
O6W Ni4 N6 90.00(12) . 2_566
O16 Ni4 O2W 93.86(9) . .
O21 Ni4 O2W 89.87(9) . .
O20 Ni4 O2W 92.03(9) 1_455 .
O6W Ni4 O2W 89.34(9) . .
N6 Ni4 O2W 178.18(11) 2_566 .
O12 Ni5 O24 174.30(11) 1_566 .
O12 Ni5 O7 89.78(10) 1_566 2_556
O24 Ni5 O7 94.03(11) . 2_556
O12 Ni5 N4 87.85(11) 1_566 2_566
O24 Ni5 N4 88.11(11) . 2_566
O7 Ni5 N4 87.11(12) 2_556 2_566
O12 Ni5 O3W 92.33(10) 1_566 .
O24 Ni5 O3W 91.51(10) . .
O7 Ni5 O3W 95.69(10) 2_556 .
N4 Ni5 O3W 177.20(12) 2_566 .
O12 Ni5 O7W 87.11(10) 1_566 .
O24 Ni5 O7W 88.83(11) . .
O7 Ni5 O7W 175.38(10) 2_556 .
N4 Ni5 O7W 89.36(12) 2_566 .
O3W Ni5 O7W 87.86(10) . .
O5 Ni6 O8 174.06(10) 2_656 2_556
O5 Ni6 O23 89.38(10) 2_656 .
O8 Ni6 O23 90.60(10) 2_556 .
O5 Ni6 N7 90.30(11) 2_656 .
O8 Ni6 N7 89.67(11) 2_556 .
O23 Ni6 N7 179.44(11) . .
O5 Ni6 N1 87.73(11) 2_656 2_656
O8 Ni6 N1 86.33(11) 2_556 2_656
O23 Ni6 N1 89.55(11) . 2_656
N7 Ni6 N1 89.98(12) . 2_656
O5 Ni6 O3W 88.34(10) 2_656 .
O8 Ni6 O3W 97.59(10) 2_556 .
O23 Ni6 O3W 92.62(10) . .
N7 Ni6 O3W 87.84(11) . .
N1 Ni6 O3W 175.50(11) 2_656 .
C7 O1 Ni1 124.51(17) . .
C8 O3 Ni2 132.51(18) . 1_655
C8 O4 Ni1 138.94(17) . 1_655
C25 O5 Ni6 134.03(18) . 2_656
C26 O7 Ni5 129.79(19) . 2_556
C26 O8 Ni6 136.96(17) . 2_556
C38 O9 Ni2 139.50(16) . .
C38 O10 Ni1 126.93(17) . .
C39 O12 Ni5 136.57(17) . 1_544
C51 O13 Ni2 129.08(18) . .
C52 O15 Ni3 124.53(16) . .
C52 O16 Ni4 140.24(16) . .
C64 O17 Ni3 132.65(17) . .
C65 O19 Ni3 138.06(17) . 1_655
C65 O20 Ni4 125.92(17) . 1_655
C77 O21 Ni4 126.84(18) . .
C78 O23 Ni6 125.77(17) . .
C78 O24 Ni5 141.25(17) . .
C86 O25 Ni3 148.5(3) . .
Ni2 O1W Ni1 109.48(10) . .
Ni2 O1W H1WA 109.9 . .
Ni1 O1W H1WA 110.0 . .
Ni2 O1W H1WB 109.6 . .
Ni1 O1W H1WB 109.6 . .
H1WA O1W H1WB 108.2 . .
Ni4 O2W Ni3 109.58(10) . .
Ni4 O2W H2WA 109.4 . .
Ni3 O2W H2WA 109.4 . .
Ni4 O2W H2WB 110.2 . .
Ni3 O2W H2WB 110.0 . .
H2WA O2W H2WB 108.2 . .
Ni5 O3W Ni6 108.21(10) . .
Ni5 O3W H3X 109.9 . .
Ni6 O3W H3X 110.1 . .
Ni5 O3W H3Y 110.1 . .
Ni6 O3W H3Y 110.1 . .
H3X O3W H3Y 108.4 . .
Ni1 O4W H4X 98.4 . .
Ni1 O4W H4Y 109.3 . .
H4X O4W H4Y 107.3 . .
Ni2 O5W H5X 109.7 . .
Ni2 O5W H5Y 109.3 . .
H5X O5W H5Y 109.8 . .
Ni4 O6W H6X 109.3 . .
Ni4 O6W H6Y 109.6 . .
H6X O6W H6Y 109.5 . .
Ni5 O7W H7X 109.4 . .
Ni5 O7W H7Y 109.5 . .
H7X O7W H7Y 109.5 . .
H8WD O8W H8WB 109.5 . .
H9Y O9W H9Z 109.5 . .
H10S O10W H10Z 108.2 . .
H11O O11W H11N 109.7 . .
H12A O12W H12B 109.5 . .
H13B O13W H13C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.362(5) .
C1 C2 1.387(5) .
C1 C7 1.518(5) .
C2 C3 1.378(5) .
C2 H2 0.9300 .
C3 C4 1.393(5) .
C3 C8 1.460(5) .
C4 C5 1.391(5) .
C4 H4 0.9300 .
C5 C6 1.409(5) .
C5 C11 1.492(5) .
C6 H6 0.9300 .
C7 O1 1.235(4) .
C7 O2 1.259(4) .
C8 O3 1.273(4) .
C8 O4 1.390(4) .
C9 N1 1.332(4) .
C9 C10 1.376(5) .
C9 H9 0.9300 .
C10 C11 1.388(5) .
C10 H10 0.9300 .
C11 C12 1.394(5) .
C12 C13 1.336(5) .
C12 H12 0.9300 .
C13 N1 1.382(4) .
C13 H13 0.9300 .
C14 C15 1.359(5) .
C14 C19 1.446(5) .
C14 C25 1.494(5) .
C15 C16 1.420(5) .
C15 H15 0.9300 .
C16 C17 1.404(5) .
C16 C22 1.472(5) .
C17 C18 1.434(5) .
C17 H17 0.9300 .
C18 C19 1.366(5) .
C18 C26 1.508(5) .
C19 H19 0.9300 .
C20 N2 1.381(4) .
C20 C21 1.416(5) .
C20 H20 0.9300 .
C21 C22 1.429(5) .
C21 H21 0.9300 .
C22 C23 1.329(5) .
C23 C24 1.393(5) .
C23 H23 0.9300 .
C24 N2 1.330(4) .
C24 H24 0.9300 .
C25 O5 1.218(4) .
C25 O6 1.302(4) .
C26 O7 1.194(4) .
C26 O8 1.258(4) .
C27 C32 1.384(5) .
C27 C28 1.407(5) .
C27 C38 1.505(5) .
C28 C29 1.400(5) .
C28 H28 0.9300 .
C29 C30 1.417(5) .
C29 C39 1.480(5) .
C30 C31 1.374(5) .
C30 H30 0.9300 .
C31 C32 1.409(5) .
C31 C35 1.478(5) .
C32 H32 0.9300 .
C33 N3 1.328(4) .
C33 C34 1.359(5) .
C33 H33 0.9300 .
C34 C35 1.386(5) .
C34 H34 0.9300 .
C35 C36 1.468(5) .
C36 C37 1.356(5) .
C36 H36 0.9300 .
C37 N3 1.343(4) .
C37 H37 0.9300 .
C38 O10 1.241(4) .
C38 O9 1.260(4) .
C39 O11 1.245(4) .
C39 O12 1.261(4) .
C40 C41 1.352(5) .
C40 C45 1.411(5) .
C40 C51 1.505(5) .
C41 C42 1.385(5) .
C41 H41 0.9300 .
C42 C43 1.386(5) .
C42 C48 1.494(5) .
C43 C44 1.401(5) .
C43 H43 0.9300 .
C44 C45 1.404(5) .
C44 C52 1.486(5) .
C45 H45 0.9300 .
C46 N4 1.373(4) .
C46 C47 1.401(5) .
C46 H46 0.9300 .
C47 C48 1.375(5) .
C47 H47 0.9300 .
C48 C49 1.412(5) .
C49 C50 1.375(5) .
C49 H49 0.9300 .
C50 N4 1.299(4) .
C50 H50 0.9300 .
C51 O13 1.248(3) .
C51 O14 1.283(4) .
C52 O16 1.230(4) .
C52 O15 1.248(4) .
C53 C54 1.355(5) .
C53 C58 1.456(5) .
C53 C64 1.512(5) .
C54 C55 1.407(5) .
C54 H54 0.9300 .
C55 C56 1.416(5) .
C55 C61 1.514(5) .
C56 C57 1.398(5) .
C56 H56 0.9300 .
C57 C58 1.443(5) .
C57 C65 1.480(5) .
C58 H58 0.9300 .
C59 N5 1.381(4) .
C59 C60 1.400(5) .
C59 H59 0.9300 .
C60 C61 1.372(5) .
C60 H60 0.9300 .
C61 C62 1.395(5) .
C62 C63 1.388(5) .
C62 H62 0.9300 .
C63 N5 1.402(4) .
C63 H63 0.9300 .
C64 O18 1.240(4) .
C64 O17 1.259(4) .
C65 O19 1.258(4) .
C65 O20 1.278(4) .
C66 C67 1.375(5) .
C66 C71 1.416(5) .
C66 C77 1.494(5) .
C67 C68 1.405(5) .
C67 H67 0.9300 .
C68 C69 1.383(5) .
C68 C78 1.482(5) .
C69 C70 1.419(5) .
C69 H69 0.9300 .
C70 C71 1.386(5) .
C70 C74 1.470(5) .
C71 H71 0.9300 .
C72 N6 1.333(4) .
C72 C73 1.408(5) .
C72 H72 0.9300 .
C73 C74 1.410(5) .
C73 H73 0.9300 .
C74 C75 1.405(5) .
C75 C76 1.401(5) .
C75 H75 0.9300 .
C76 N6 1.349(4) .
C76 H76 0.9300 .
C77 O22 1.205(4) .
C77 O21 1.282(4) .
C78 O24 1.237(4) .
C78 O23 1.255(4) .
C79 N7 1.381(4) .
C79 C80 1.402(5) .
C79 H79 0.9300 .
C80 C81 1.393(3) .
C80 H80 0.9300 .
C81 C82 1.410(5) .
C81 H81 0.9300 .
C82 C83 1.388(5) .
C82 H82 0.9300 .
C83 N7 1.380(5) .
C83 H83 0.9300 .
C84 N8 1.509(5) .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C85 N8 1.519(5) .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C86 O25 1.229(4) .
C86 N8 1.466(5) .
C86 C87 1.517(5) .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
C88 N9 1.512(9) .
C88 H88C 0.9599 .
C88 H88A 0.9700 .
C88 H88B 0.9700 .
C89 N9 1.558(9) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 N9 1.154(10) .
C90 O26 1.262(9) .
C90 C91 1.531(11) .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C92 N10 1.501(5) .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C93 N10 1.510(5) .
C93 H93A 0.9600 .
C93 H93B 0.9600 .
C93 H93C 0.9600 .
C94 N10 1.171(5) .
C94 O27 1.265(5) .
C94 C95 1.501(5) .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C96 N11 1.473(10) .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
C97 N11 1.501(9) .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
C98 N11 1.190(10) .
C98 O28 1.275(9) .
C98 C99 1.496(11) .
C99 H99A 0.9600 .
C99 H99B 0.9600 .
C99 H99C 0.9600 .
C100 N12 1.507(10) .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
C101 N12 1.526(10) .
C101 H10D 0.9600 .
C101 H10E 0.9600 .
C101 H10F 0.9600 .
C102 O29 1.263(9) .
C102 N12 1.418(10) .
C102 C103 1.500(11) .
C103 H10G 0.9600 .
C103 H10H 0.9600 .
C103 H10I 0.9600 .
C104 N13 1.504(9) .
C104 H10K 0.9600 .
C104 H10L 0.9600 .
C104 H10J 0.9600 .
C105 N13 1.502(7) .
C105 H10M 0.9600 .
C105 H10N 0.9600 .
C105 H10O 0.9600 .
C106 N13 1.193(7) .
C106 O30 1.257(6) .
C106 C107 1.464(8) .
C107 H10P 0.9600 .
C107 H10Q 0.9600 .
C107 H10R 0.9600 .
C108 N14 1.490(9) .
C108 H10T 0.9600 .
C108 H10U 0.9600 .
C108 H10V 0.9600 .
C109 N14 1.509(9) .
C109 H10W 0.9600 .
C109 H10X 0.9600 .
C109 H10Y 0.9600 .
C110 N14 1.175(9) .
C110 O31 1.262(8) .
C110 C111 1.511(10) .
C111 H11A 0.9600 .
C111 H11B 0.9600 .
C111 H11C 0.9600 .
C112 N15 1.501(5) .
C112 H11D 0.9600 .
C112 H11E 0.9600 .
C112 H11F 0.9600 .
C113 N15 1.521(4) .
C113 H11Z 0.9600 .
C113 H11H 0.9600 .
C113 H11G 0.9600 .
C114 N15 1.187(5) .
C114 O32 1.245(5) .
C114 C115 1.505(6) .
C115 H11J 0.9600 .
C115 H11K 0.9600 .
C115 H11L 0.9600 .
N1 Ni6 2.116(3) 2_656
N2 Ni1 2.067(3) .
N3 Ni2 2.090(3) 2
N4 Ni5 2.085(3) 2_566
N5 Ni3 2.094(3) 2_656
N6 Ni4 2.098(3) 2_566
N7 Ni6 2.086(3) .
Ni1 O4 1.961(3) 1_455
Ni1 O10 2.055(2) .
Ni1 O4W 2.098(2) .
Ni1 O1 2.099(3) .
Ni1 O1W 2.141(2) .
Ni2 O3 1.959(3) 1_455
Ni2 O9 1.994(2) .
Ni2 O13 1.998(2) .
Ni2 O5W 2.084(3) .
Ni2 N3 2.090(3) 2
Ni2 O1W 2.140(2) .
Ni3 O17 1.981(2) .
Ni3 O19 1.999(2) 1_455
Ni3 O25 2.054(2) .
Ni3 O15 2.085(2) .
Ni3 N5 2.094(3) 2_656
Ni3 O2W 2.136(2) .
Ni4 O16 1.996(2) .
Ni4 O21 2.021(2) .
Ni4 O20 2.037(2) 1_455
Ni4 O6W 2.092(2) .
Ni4 N6 2.098(3) 2_566
Ni4 O2W 2.130(2) .
Ni5 O12 1.972(2) 1_566
Ni5 O24 2.014(2) .
Ni5 O7 2.067(3) 2_556
Ni5 N4 2.085(3) 2_566
Ni5 O3W 2.135(2) .
Ni5 O7W 2.237(3) .
Ni6 O5 1.995(3) 2_656
Ni6 O8 1.998(3) 2_556
Ni6 O23 2.049(2) .
Ni6 N1 2.116(3) 2_656
Ni6 O3W 2.186(2) .
O3 Ni2 1.959(3) 1_655
O4 Ni1 1.961(3) 1_655
O5 Ni6 1.995(3) 2_656
O7 Ni5 2.067(3) 2_556
O8 Ni6 1.998(3) 2_556
O12 Ni5 1.972(2) 1_544
O19 Ni3 1.999(2) 1_655
O20 Ni4 2.037(2) 1_655
O1W H1WA 0.8500 .
O1W H1WB 0.8501 .
O2W H2WA 0.8500 .
O2W H2WB 0.8501 .
O3W H3X 0.8501 .
O3W H3Y 0.8500 .
O4W H4X 0.8503 .
O4W H4Y 0.8496 .
O5W H5X 0.8500 .
O5W H5Y 0.9601 .
O6W H6X 0.9600 .
O6W H6Y 0.9600 .
O7W H7X 0.9600 .
O7W H7Y 0.9599 .
O8W H8WD 0.8500 .
O8W H8WB 0.8500 .
O9W H9Y 0.8501 .
O9W H9Z 0.8500 .
O10W H10S 0.8501 .
O10W H10Z 0.8500 .
O11W H11O 0.8499 .
O11W H11N 0.8499 .
O12W H12A 0.8500 .
O12W H12B 0.8500 .
O13W H13B 0.8499 .
O13W H13C 0.8499 .
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_4
C6 C1 C2 C3 2.1(6) . .
C7 C1 C2 C3 179.4(3) . .
C1 C2 C3 C4 -1.7(6) . .
C1 C2 C3 C8 168.9(3) . .
C2 C3 C4 C5 1.7(5) . .
C8 C3 C4 C5 -168.5(3) . .
C3 C4 C5 C6 -2.2(5) . .
C3 C4 C5 C11 178.2(3) . .
C2 C1 C6 C5 -2.7(6) . .
C7 C1 C6 C5 179.8(3) . .
C4 C5 C6 C1 2.7(6) . .
C11 C5 C6 C1 -177.7(3) . .
C6 C1 C7 O1 29.4(5) . .
C2 C1 C7 O1 -148.0(3) . .
C6 C1 C7 O2 -153.5(3) . .
C2 C1 C7 O2 29.1(5) . .
C2 C3 C8 O3 2.4(6) . .
C4 C3 C8 O3 172.9(3) . .
C2 C3 C8 O4 171.6(3) . .
C4 C3 C8 O4 -17.9(5) . .
N1 C9 C10 C11 -1.9(6) . .
C9 C10 C11 C12 1.8(5) . .
C9 C10 C11 C5 -175.8(4) . .
C4 C5 C11 C10 48.0(5) . .
C6 C5 C11 C10 -131.6(4) . .
C4 C5 C11 C12 -129.6(4) . .
C6 C5 C11 C12 50.8(5) . .
C10 C11 C12 C13 -0.6(6) . .
C5 C11 C12 C13 177.1(4) . .
C11 C12 C13 N1 -0.6(6) . .
C19 C14 C15 C16 3.6(6) . .
C25 C14 C15 C16 176.8(3) . .
C14 C15 C16 C17 1.0(5) . .
C14 C15 C16 C22 175.6(3) . .
C15 C16 C17 C18 -2.7(5) . .
C22 C16 C17 C18 -177.5(3) . .
C16 C17 C18 C19 -0.2(6) . .
C16 C17 C18 C26 -172.9(3) . .
C17 C18 C19 C14 4.7(5) . .
C26 C18 C19 C14 176.8(3) . .
C15 C14 C19 C18 -6.4(5) . .
C25 C14 C19 C18 -179.3(3) . .
N2 C20 C21 C22 1.2(5) . .
C20 C21 C22 C23 -4.8(5) . .
C20 C21 C22 C16 178.8(3) . .
C17 C16 C22 C23 38.3(6) . .
C15 C16 C22 C23 -136.3(4) . .
C17 C16 C22 C21 -145.5(4) . .
C15 C16 C22 C21 40.0(5) . .
C21 C22 C23 C24 5.5(6) . .
C16 C22 C23 C24 -178.3(3) . .
C22 C23 C24 N2 -2.8(5) . .
C15 C14 C25 O5 -6.4(5) . .
C19 C14 C25 O5 166.7(3) . .
C15 C14 C25 O6 169.7(3) . .
C19 C14 C25 O6 -17.2(5) . .
C19 C18 C26 O7 10.4(5) . .
C17 C18 C26 O7 -177.2(3) . .
C19 C18 C26 O8 -175.2(3) . .
C17 C18 C26 O8 -2.8(5) . .
C32 C27 C28 C29 -3.2(6) . .
C38 C27 C28 C29 179.6(4) . .
C27 C28 C29 C30 -2.2(6) . .
C27 C28 C29 C39 178.7(4) . .
C28 C29 C30 C31 2.4(6) . .
C39 C29 C30 C31 -178.5(4) . .
C29 C30 C31 C32 2.8(6) . .
C29 C30 C31 C35 -179.1(4) . .
C28 C27 C32 C31 8.6(6) . .
C38 C27 C32 C31 -174.1(4) . .
C30 C31 C32 C27 -8.4(6) . .
C35 C31 C32 C27 173.6(4) . .
N3 C33 C34 C35 -0.6(6) . .
C33 C34 C35 C36 -2.8(6) . .
C33 C34 C35 C31 -178.8(4) . .
C30 C31 C35 C34 41.6(6) . .
C32 C31 C35 C34 -140.4(4) . .
C30 C31 C35 C36 -134.1(4) . .
C32 C31 C35 C36 43.9(6) . .
C34 C35 C36 C37 5.7(5) . .
C31 C35 C36 C37 -178.3(4) . .
C35 C36 C37 N3 -6.0(5) . .
C32 C27 C38 O10 171.5(3) . .
C28 C27 C38 O10 -11.3(6) . .
C32 C27 C38 O9 -5.2(5) . .
C28 C27 C38 O9 172.0(3) . .
C28 C29 C39 O11 6.5(6) . .
C30 C29 C39 O11 -172.6(3) . .
C28 C29 C39 O12 -176.0(3) . .
C30 C29 C39 O12 4.9(5) . .
C45 C40 C41 C42 -3.9(6) . .
C51 C40 C41 C42 179.4(4) . .
C40 C41 C42 C43 5.0(6) . .
C40 C41 C42 C48 -173.9(4) . .
C41 C42 C43 C44 -1.6(6) . .
C48 C42 C43 C44 177.3(4) . .
C42 C43 C44 C45 -2.7(6) . .
C42 C43 C44 C52 177.7(4) . .
C43 C44 C45 C40 3.8(6) . .
C52 C44 C45 C40 -176.6(4) . .
C41 C40 C45 C44 -0.7(6) . .
C51 C40 C45 C44 175.8(4) . .
N4 C46 C47 C48 -1.8(5) . .
C46 C47 C48 C49 -2.0(5) . .
C46 C47 C48 C42 176.7(3) . .
C41 C42 C48 C47 -28.3(6) . .
C43 C42 C48 C47 152.9(4) . .
C41 C42 C48 C49 150.4(4) . .
C43 C42 C48 C49 -28.5(5) . .
C47 C48 C49 C50 3.3(5) . .
C42 C48 C49 C50 -175.3(3) . .
C48 C49 C50 N4 -1.0(5) . .
C41 C40 C51 O13 -0.4(5) . .
C45 C40 C51 O13 -177.0(3) . .
C41 C40 C51 O14 -170.9(3) . .
C45 C40 C51 O14 12.5(6) . .
C43 C44 C52 O16 -6.5(5) . .
C45 C44 C52 O16 173.9(3) . .
C43 C44 C52 O15 176.6(3) . .
C45 C44 C52 O15 -3.0(6) . .
C58 C53 C54 C55 -3.2(6) . .
C64 C53 C54 C55 175.8(3) . .
C53 C54 C55 C56 1.8(5) . .
C53 C54 C55 C61 -173.8(3) . .
C54 C55 C56 C57 0.1(5) . .
C61 C55 C56 C57 175.7(3) . .
C55 C56 C57 C58 -0.6(6) . .
C55 C56 C57 C65 -179.6(3) . .
C56 C57 C58 C53 -0.6(5) . .
C65 C57 C58 C53 178.4(3) . .
C54 C53 C58 C57 2.5(5) . .
C64 C53 C58 C57 -176.5(3) . .
N5 C59 C60 C61 -0.4(5) . .
C59 C60 C61 C62 -0.8(5) . .
C59 C60 C61 C55 179.8(3) . .
C54 C55 C61 C60 -40.5(5) . .
C56 C55 C61 C60 144.0(4) . .
C54 C55 C61 C62 140.1(4) . .
C56 C55 C61 C62 -35.4(5) . .
C60 C61 C62 C63 2.8(6) . .
C55 C61 C62 C63 -177.8(3) . .
C61 C62 C63 N5 -3.6(5) . .
C54 C53 C64 O18 -174.1(3) . .
C58 C53 C64 O18 4.9(5) . .
C54 C53 C64 O17 1.2(5) . .
C58 C53 C64 O17 -179.9(3) . .
C56 C57 C65 O19 -0.4(5) . .
C58 C57 C65 O19 -179.4(3) . .
C56 C57 C65 O20 179.7(3) . .
C58 C57 C65 O20 0.7(5) . .
C71 C66 C67 C68 0.4(6) . .
C77 C66 C67 C68 -179.2(4) . .
C66 C67 C68 C69 0.2(6) . .
C66 C67 C68 C78 -177.8(4) . .
C67 C68 C69 C70 2.8(6) . .
C78 C68 C69 C70 -179.2(4) . .
C68 C69 C70 C71 -6.1(6) . .
C68 C69 C70 C74 174.8(4) . .
C69 C70 C71 C66 6.5(6) . .
C74 C70 C71 C66 -174.4(4) . .
C67 C66 C71 C70 -3.9(6) . .
C77 C66 C71 C70 175.7(4) . .
N6 C72 C73 C74 3.5(5) . .
C72 C73 C74 C75 -1.4(5) . .
C72 C73 C74 C70 -179.8(3) . .
C71 C70 C74 C75 -29.8(6) . .
C69 C70 C74 C75 149.2(4) . .
C71 C70 C74 C73 148.6(4) . .
C69 C70 C74 C73 -32.4(5) . .
C73 C74 C75 C76 1.3(5) . .
C70 C74 C75 C76 179.7(3) . .
C74 C75 C76 N6 -3.2(5) . .
C67 C66 C77 O22 6.7(6) . .
C71 C66 C77 O22 -172.9(3) . .
C67 C66 C77 O21 -172.1(3) . .
C71 C66 C77 O21 8.3(5) . .
C69 C68 C78 O24 -9.3(5) . .
C67 C68 C78 O24 168.7(3) . .
C69 C68 C78 O23 166.4(3) . .
C67 C68 C78 O23 -15.7(6) . .
N7 C79 C80 C81 0.2(5) . .
C79 C80 C81 C82 0.2(4) . .
C80 C81 C82 C83 -0.6(6) . .
C81 C82 C83 N7 0.6(6) . .
C10 C9 N1 C13 0.7(5) . .
C10 C9 N1 Ni6 177.7(3) . 2_656
C12 C13 N1 C9 0.5(5) . .
C12 C13 N1 Ni6 -176.5(3) . 2_656
C23 C24 N2 C20 -0.9(4) . .
C23 C24 N2 Ni1 -178.8(2) . .
C21 C20 N2 C24 1.6(4) . .
C21 C20 N2 Ni1 179.6(2) . .
C34 C33 N3 C37 0.9(5) . .
C34 C33 N3 Ni2 -177.4(3) . 2
C36 C37 N3 C33 2.6(5) . .
C36 C37 N3 Ni2 -179.1(3) . 2
C49 C50 N4 C46 -2.6(4) . .
C49 C50 N4 Ni5 -178.6(3) . 2_566
C47 C46 N4 C50 4.0(4) . .
C47 C46 N4 Ni5 -179.8(3) . 2_566
C60 C59 N5 C63 -0.4(4) . .
C60 C59 N5 Ni3 -177.3(2) . 2_656
C62 C63 N5 C59 2.4(4) . .
C62 C63 N5 Ni3 179.4(3) . 2_656
C73 C72 N6 C76 -5.5(4) . .
C73 C72 N6 Ni4 177.9(3) . 2_566
C75 C76 N6 C72 5.3(4) . .
C75 C76 N6 Ni4 -178.1(2) . 2_566
C82 C83 N7 C79 -0.2(5) . .
C82 C83 N7 Ni6 177.4(3) . .
C80 C79 N7 C83 -0.2(4) . .
C80 C79 N7 Ni6 -177.9(3) . .
O25 C86 N8 C84 171.4(4) . .
C87 C86 N8 C84 -17.5(5) . .
O25 C86 N8 C85 6.3(5) . .
C87 C86 N8 C85 177.4(3) . .
O26 C90 N9 C88 -3.5(15) . .
C91 C90 N9 C88 173.7(7) . .
O26 C90 N9 C89 168.2(8) . .
C91 C90 N9 C89 -14.5(14) . .
C88 C88 N9 C90 -4.0(16) 2_657 .
C88 C88 N9 C89 -176.5(10) 2_657 .
O27 C94 N10 C92 -5.5(6) . .
C95 C94 N10 C92 -173.6(3) . .
O27 C94 N10 C93 177.1(4) . .
C95 C94 N10 C93 9.0(6) . .
O28 C98 N11 C96 -7.1(13) . .
C99 C98 N11 C96 176.8(7) . .
O28 C98 N11 C97 -171.6(6) . .
C99 C98 N11 C97 12.3(12) . .
O29 C102 N12 C100 -175.4(7) . .
C103 C102 N12 C100 7.1(9) . .
O29 C102 N12 C101 -6.8(15) . .
C103 C102 N12 C101 175.7(9) . .
O30 C106 N13 C105 2.2(10) . .
C107 C106 N13 C105 -169.2(6) . .
O30 C106 N13 C104 -174.0(6) . .
C107 C106 N13 C104 14.6(10) . .
O31 C110 N14 C108 -25.3(13) . .
C111 C110 N14 C108 158.7(7) . .
O31 C110 N14 C109 150.5(7) . .
C111 C110 N14 C109 -25.5(12) . .
O32 C114 N15 C112 -20.1(7) . .
C115 C114 N15 C112 157.1(3) . .
O32 C114 N15 C113 163.3(4) . .
C115 C114 N15 C113 -19.6(6) . .
C24 N2 Ni1 O4 -43.1(2) . 1_455
C20 N2 Ni1 O4 139.0(2) . 1_455
C24 N2 Ni1 O10 -138.4(2) . .
C20 N2 Ni1 O10 43.7(2) . .
C24 N2 Ni1 O4W 43.7(2) . .
C20 N2 Ni1 O4W -134.2(2) . .
C24 N2 Ni1 O1 118.4(2) . .
C20 N2 Ni1 O1 -59.5(2) . .
C83 N7 Ni6 O5 37.7(3) . 2_656
C79 N7 Ni6 O5 -144.71(19) . 2_656
C83 N7 Ni6 O8 -148.3(3) . 2_556
C83 N7 Ni6 N1 125.4(3) . 2_656
C79 N7 Ni6 N1 -57.0(2) . 2_656
C83 N7 Ni6 O3W -50.7(3) . .
C79 N7 Ni6 O3W 126.95(19) . .
O2 C7 O1 Ni1 34.6(4) . .
C1 C7 O1 Ni1 -148.3(2) . .
O4 Ni1 O1 C7 -150.3(3) 1_455 .
O10 Ni1 O1 C7 42.5(2) . .
N2 Ni1 O1 C7 128.9(2) . .
O4W Ni1 O1 C7 -140.1(2) . .
O1W Ni1 O1 C7 -52.4(2) . .
O4 C8 O3 Ni2 34.0(4) . 1_655
C3 C8 O3 Ni2 -157.6(3) . 1_655
O3 C8 O4 Ni1 -13.3(4) . 1_655
C3 C8 O4 Ni1 175.90(19) . 1_655
O6 C25 O5 Ni6 -28.9(4) . 2_656
C14 C25 O5 Ni6 147.1(2) . 2_656
O8 C26 O7 Ni5 -12.0(5) . 2_556
C18 C26 O7 Ni5 161.9(2) . 2_556
O7 C26 O8 Ni6 -26.7(5) . 2_556
C18 C26 O8 Ni6 159.42(18) . 2_556
O10 C38 O9 Ni2 6.6(6) . .
C27 C38 O9 Ni2 -177.0(2) . .
O5W Ni2 O9 C38 98.3(3) . .
N3 Ni2 O9 C38 -170.4(3) 2 .
O1W Ni2 O9 C38 8.6(3) . .
O9 C38 O10 Ni1 17.6(5) . .
C27 C38 O10 Ni1 -158.6(2) . .
O4 Ni1 O10 C38 49.1(2) 1_455 .
O1 Ni1 O10 C38 -135.0(2) . .
O1W Ni1 O10 C38 -46.6(2) . .
O11 C39 O12 Ni5 -3.5(5) . 1_544
C29 C39 O12 Ni5 179.19(18) . 1_544
O14 C51 O13 Ni2 27.4(5) . .
C40 C51 O13 Ni2 -142.5(2) . .
O5W Ni2 O13 C51 -130.2(2) . .
N3 Ni2 O13 C51 138.7(2) 2 .
O1W Ni2 O13 C51 -40.3(2) . .
O16 C52 O15 Ni3 17.4(5) . .
C44 C52 O15 Ni3 -165.9(2) . .
O17 Ni3 O15 C52 -145.3(2) . .
O19 Ni3 O15 C52 41.1(2) 1_455 .
N5 Ni3 O15 C52 127.0(2) 2_656 .
O2W Ni3 O15 C52 -54.3(2) . .
O15 C52 O16 Ni4 23.6(6) . .
C44 C52 O16 Ni4 -153.1(2) . .
O20 Ni4 O16 C52 -100.9(3) 1_455 .
O6W Ni4 O16 C52 80.6(3) . .
N6 Ni4 O16 C52 170.7(3) 2_566 .
O2W Ni4 O16 C52 -8.6(3) . .
O18 C64 O17 Ni3 12.2(4) . .
C53 C64 O17 Ni3 -162.73(17) . .
O25 Ni3 O17 C64 -106.3(2) . .
O15 Ni3 O17 C64 69.7(2) . .
N5 Ni3 O17 C64 159.1(2) 2_656 .
O2W Ni3 O17 C64 -22.7(2) . .
O20 C65 O19 Ni3 19.4(5) . 1_655
C57 C65 O19 Ni3 -160.47(18) . 1_655
O19 C65 O20 Ni4 22.9(4) . 1_655
C57 C65 O20 Ni4 -157.2(2) . 1_655
O22 C77 O21 Ni4 37.5(5) . .
O20 Ni4 O21 C77 51.3(2) 1_455 .
O6W Ni4 O21 C77 -130.1(2) . .
N6 Ni4 O21 C77 139.8(2) 2_566 .
O2W Ni4 O21 C77 -40.8(2) . .
O24 C78 O23 Ni6 13.6(5) . .
C68 C78 O23 Ni6 -161.4(2) . .
O5 Ni6 O23 C78 -135.8(2) 2_656 .
O8 Ni6 O23 C78 50.1(2) 2_556 .
N1 Ni6 O23 C78 136.4(2) 2_656 .
O3W Ni6 O23 C78 -47.5(2) . .
O23 C78 O24 Ni5 11.6(6) . .
C68 C78 O24 Ni5 -173.1(2) . .
O7 Ni5 O24 C78 -85.9(3) 2_556 .
N4 Ni5 O24 C78 -172.9(3) 2_566 .
O3W Ni5 O24 C78 9.9(3) . .
O7W Ni5 O24 C78 97.7(3) . .
N8 C86 O25 Ni3 165.3(3) . .
C87 C86 O25 Ni3 -5.1(7) . .
O17 Ni3 O25 C86 -21.8(5) . .
O19 Ni3 O25 C86 151.6(5) 1_455 .
N5 Ni3 O25 C86 66.0(5) 2_656 .
O2W Ni3 O25 C86 -112.6(5) . .
O3 Ni2 O1W Ni1 53.67(13) 1_455 .
O9 Ni2 O1W Ni1 -39.73(14) . .
O13 Ni2 O1W Ni1 142.45(13) . .
O5W Ni2 O1W Ni1 -127.80(12) . .
O4 Ni1 O1W Ni2 -42.96(13) 1_455 .
O10 Ni1 O1W Ni2 52.68(13) . .
O4W Ni1 O1W Ni2 -129.48(13) . .
O1 Ni1 O1W Ni2 155.67(13) . .
O16 Ni4 O2W Ni3 -37.35(12) . .
O21 Ni4 O2W Ni3 148.74(12) . .
O20 Ni4 O2W Ni3 56.88(11) 1_455 .
O6W Ni4 O2W Ni3 -124.81(11) . .
O17 Ni3 O2W Ni4 147.39(11) . .
O19 Ni3 O2W Ni4 -36.37(11) 1_455 .
O25 Ni3 O2W Ni4 -120.82(12) . .
O15 Ni3 O2W Ni4 57.00(11) . .
O12 Ni5 O3W Ni6 138.51(12) 1_566 .
O24 Ni5 O3W Ni6 -45.70(13) . .
O7 Ni5 O3W Ni6 48.50(12) 2_556 .
O7W Ni5 O3W Ni6 -134.47(12) . .
O5 Ni6 O3W Ni5 149.13(12) 2_656 .
O8 Ni6 O3W Ni5 -31.13(12) 2_556 .
O23 Ni6 O3W Ni5 59.83(12) . .
N7 Ni6 O3W Ni5 -120.51(13) . .
