#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:46:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178977 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/00/4120096.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_4120096
loop_
_publ_author_name
'Qiuxia Han'
'Cheng He'
'Min Zhao'
'Bo Qi'
'Jingyang Niu'
'Chunying Duan'
_publ_section_title
;
 Engineering Chiral Polyoxometalate Hybrid Metal-Organic Frameworks for
 Asymmetric Dihydroxylation of Olefins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10186
_journal_page_last               10189
_journal_paper_doi               10.1021/ja401758c
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C38 H52 B N11 Ni O42 W12'
_chemical_formula_weight         3610.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 90.373(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.187(4)
_cell_length_b                   11.4826(17)
_cell_length_c                   22.862(4)
_cell_measurement_reflns_used    2819
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.398
_cell_volume                     6611.8(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18571
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    21.164
_exptl_absorpt_correction_T_max  0.1151
_exptl_absorpt_correction_T_min  0.0765
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    3.627
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             6456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.229
_refine_diff_density_min         -2.085
_refine_diff_density_rms         0.337
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         11366
_refine_ls_number_restraints     547
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0380P)²+3.3923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                9148
_reflns_number_total             11366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja401758c_si_003.cif
_cod_data_source_block           1
_cod_original_cell_volume        6611.9(17)
_cod_database_code               4120096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
W1 W 0.664101(13) 0.06997(3) 0.637529(17) 0.02015(10) Uani 1 1 d .
W2 W 0.778725(13) -0.07016(3) 0.661980(17) 0.01973(10) Uani 1 1 d .
W3 W 0.678516(14) -0.20778(3) 0.596889(17) 0.01961(10) Uani 1 1 d .
W4 W 0.683618(14) -0.43734(3) 0.705391(18) 0.02162(10) Uani 1 1 d .
W5 W 0.786625(14) -0.30228(3) 0.770029(18) 0.02236(11) Uani 1 1 d .
W6 W 0.678905(14) -0.37021(3) 0.847166(17) 0.02049(10) Uani 1 1 d .
W7 W 0.770178(14) -0.00152(3) 0.816363(17) 0.02261(10) Uani 1 1 d .
W8 W 0.656261(14) 0.14043(3) 0.791521(17) 0.01900(10) Uani 1 1 d .
W9 W 0.661851(14) -0.07022(4) 0.891400(17) 0.02175(10) Uani 1 1 d .
W10 W 0.553725(14) -0.22493(3) 0.818252(18) 0.02275(11) Uani 1 1 d .
W11 W 0.560012(13) -0.28562(3) 0.676565(17) 0.01743(10) Uani 1 1 d .
W12 W 0.547012(14) -0.00840(3) 0.720976(18) 0.02116(10) Uani 1 1 d .
Ni1 Ni 1.0000 -0.13086(14) 0.0000 0.0172(4) Uani 1 2 d S
Ni2 Ni 1.0000 -0.13870(13) -0.5000 0.0126(4) Uani 1 2 d S
O1 O 0.6533(2) 0.1874(5) 0.5948(3) 0.0272(19) Uani 1 1 d .
O2 O 0.7400(2) 0.0640(5) 0.6314(3) 0.0274(18) Uani 1 1 d .
O3 O 0.6606(2) -0.0495(5) 0.5806(3) 0.0268(19) Uani 1 1 d .
O4 O 0.6725(2) 0.1466(6) 0.7117(3) 0.0289(19) Uani 1 1 d .
O5 O 0.5939(2) 0.0346(5) 0.6621(3) 0.031(2) Uani 1 1 d .
O6 O 0.6881(2) -0.1086(5) 0.6853(2) 0.0147(16) Uani 1 1 d .
O7 O 0.8390(2) -0.0385(6) 0.6316(3) 0.031(2) Uani 1 1 d .
O8 O 0.7519(2) -0.1551(5) 0.5999(3) 0.0209(3) Uani 1 1 d U
O9 O 0.7944(2) -0.2060(5) 0.7012(3) 0.0173(16) Uani 1 1 d .
O10 O 0.7835(2) 0.0116(5) 0.7362(3) 0.0266(19) Uani 1 1 d .
O11 O 0.6777(2) -0.2636(7) 0.5276(3) 0.041(2) Uani 1 1 d .
O12 O 0.6975(2) -0.3405(5) 0.6392(3) 0.0225(3) Uani 1 1 d U
O13 O 0.6066(2) -0.2335(5) 0.6198(3) 0.0289(19) Uani 1 1 d .
O14 O 0.6868(2) -0.5697(6) 0.6724(3) 0.0314(6) Uani 1 1 d U
O15 O 0.7592(2) -0.4237(6) 0.7225(3) 0.0307(19) Uani 1 1 d .
O16 O 0.6734(2) -0.4800(6) 0.7835(3) 0.033(2) Uani 1 1 d .
O17 O 0.6122(2) -0.3981(5) 0.6942(3) 0.0285(19) Uani 1 1 d .
O18 O 0.6939(2) -0.2632(5) 0.7608(3) 0.0247(18) Uani 1 1 d .
O19 O 0.8502(2) -0.3518(6) 0.7784(3) 0.043(2) Uani 1 1 d .
O20 O 0.7538(2) -0.3715(5) 0.8354(3) 0.0213(17) Uani 1 1 d .
O21 O 0.7867(2) -0.1596(6) 0.8130(3) 0.0349(3) Uani 1 1 d U
O22 O 0.6773(2) -0.4668(6) 0.9035(3) 0.0322(6) Uani 1 1 d U
O23 O 0.6844(2) -0.2312(5) 0.8873(3) 0.0270(19) Uani 1 1 d .
O24 O 0.6059(2) -0.3395(5) 0.8352(3) 0.0218(18) Uani 1 1 d .
O25 O 0.82854(19) 0.0547(5) 0.8427(3) 0.0194(16) Uani 1 1 d .
O26 O 0.7301(2) 0.1431(6) 0.8115(3) 0.0257(18) Uani 1 1 d .
O27 O 0.7336(2) -0.0291(5) 0.8881(3) 0.0284(19) Uani 1 1 d .
O28 O 0.6830(2) -0.0569(5) 0.7918(3) 0.0227(3) Uani 1 1 d U
O29 O 0.6434(2) 0.2833(6) 0.8047(3) 0.0293(6) Uani 1 1 d U
O30 O 0.5879(2) 0.0867(6) 0.7711(3) 0.0258(19) Uani 1 1 d .
O31 O 0.6433(2) 0.0865(5) 0.8704(3) 0.0211(17) Uani 1 1 d .
O32 O 0.6519(3) -0.0564(5) 0.9649(3) 0.0278(19) Uani 1 1 d .
O33 O 0.5947(2) -0.1255(5) 0.8673(3) 0.0234(18) Uani 1 1 d .
O34 O 0.5049(2) -0.2670(5) 0.8634(3) 0.0253(6) Uani 1 1 d U
O35 O 0.5301(2) -0.3096(5) 0.7521(3) 0.0271(19) Uani 1 1 d .
O36 O 0.5184(2) -0.0874(6) 0.7874(3) 0.029(2) Uani 1 1 d .
O37 O 0.6087(2) -0.1608(5) 0.7418(3) 0.0235(18) Uani 1 1 d .
O38 O 0.5158(2) -0.3662(6) 0.6361(3) 0.0246(6) Uani 1 1 d U
O39 O 0.5254(2) -0.1403(5) 0.6730(3) 0.0223(3) Uani 1 1 d U
O40 O 0.4938(2) 0.0784(5) 0.7078(3) 0.0250(6) Uani 1 1 d U
B1 B 0.6673(3) -0.1415(8) 0.7434(4) 0.000 Uiso 1 1 d .
N1 N 0.9990(3) -0.1349(7) -0.0959(3) 0.0270(19) Uani 1 1 d U
N2 N 1.0017(2) -0.1371(6) -0.4056(3) 0.0115(3) Uani 1 1 d U
N3 N 1.0000 0.0598(11) 0.0000 0.0358(18) Uani 1 2 d SU
N5 N 1.0000 0.0546(9) -0.5000 0.015(3) Uani 1 2 d S
N7 N 0.9161(3) -0.1350(7) -0.0003(3) 0.0224(3) Uani 1 1 d U
N8 N 0.8348(3) -0.1991(6) 0.0034(3) 0.024(2) Uani 1 1 d .
N9 N 0.6913(3) -0.2706(9) 0.0472(5) 0.059(4) Uani 1 1 d .
H9A H 0.6971 -0.3414 0.0629 0.071 Uiso 1 1 calc R
H9C H 0.6764 -0.2792 0.0115 0.071 Uiso 1 1 calc R
N10 N 0.5938(4) -0.2765(9) 0.2275(5) 0.0611(3) Uani 1 1 d U
H10B H 0.5903 -0.2838 0.1902 0.073 Uiso 1 1 calc R
N11 N 0.5983(3) -0.2005(8) 0.3153(4) 0.0419(16) Uani 1 1 d U
N12 N 0.6091(3) 0.0776(9) 0.4049(4) 0.0558(3) Uani 1 1 d U
H12B H 0.5910 0.1367 0.3882 0.067 Uiso 1 1 calc R
H12C H 0.5886 0.0445 0.4324 0.067 Uiso 1 1 calc R
N13 N 0.9159(2) -0.1399(6) -0.4991(3) 0.0138(3) Uani 1 1 d U
C1 C 1.0367(4) -0.0754(9) -0.1241(5) 0.037(2) Uani 1 1 d U
H1A H 1.0616 -0.0318 -0.1033 0.044 Uiso 1 1 calc R
C2 C 1.0382(3) -0.0794(8) -0.1845(4) 0.022(2) Uani 1 1 d U
H2A H 1.0659 -0.0427 -0.2040 0.027 Uiso 1 1 calc R
C3 C 0.9998(3) -0.1364(8) -0.2162(4) 0.020(2) Uani 1 1 d U
C4 C 0.9613(3) -0.1992(9) -0.1860(4) 0.030(3) Uani 1 1 d .
H4A H 0.9354 -0.2421 -0.2056 0.035 Uiso 1 1 calc R
C5 C 0.9631(3) -0.1948(8) -0.1240(4) 0.023(3) Uani 1 1 d .
H5A H 0.9379 -0.2360 -0.1027 0.027 Uiso 1 1 calc R
C6 C 1.0011(3) -0.1373(8) -0.2821(4) 0.0171(3) Uani 1 1 d U
C7 C 1.0479(4) -0.1411(8) -0.3127(4) 0.028(3) Uani 1 1 d .
H7A H 1.0805 -0.1452 -0.2934 0.033 Uiso 1 1 calc R
C8 C 1.0449(3) -0.1386(7) -0.3730(4) 0.015(2) Uani 1 1 d .
H8A H 1.0771 -0.1378 -0.3928 0.018 Uiso 1 1 calc R
C9 C 0.9584(3) -0.1324(8) -0.3752(4) 0.021(2) Uani 1 1 d U
H9B H 0.9268 -0.1257 -0.3963 0.026 Uiso 1 1 calc R
C10 C 0.9542(4) -0.1362(9) -0.3141(4) 0.029(3) Uani 1 1 d .
H10A H 0.9213 -0.1379 -0.2959 0.035 Uiso 1 1 calc R
C11 C 1.0424(4) 0.1235(10) -0.0135(5) 0.0489(19) Uani 1 1 d U
H11A H 1.0724 0.0818 -0.0247 0.059 Uiso 1 1 calc R
C12 C 1.0479(5) 0.2441(10) -0.0131(5) 0.0529(3) Uani 1 1 d U
H12A H 1.0791 0.2849 -0.0206 0.064 Uiso 1 1 calc R
C13 C 1.0000 0.2927(17) 0.0000 0.063(2) Uani 1 2 d SU
C14 C 1.0000 0.4356(19) 0.0000 0.0754(19) Uani 1 2 d SU
C15 C 1.0187(7) 0.5070(17) -0.0532(9) 0.122 Uiso 1 1 d U
H15A H 1.0307 0.4738 -0.0878 0.146 Uiso 1 1 calc R
C16 C 1.0158(5) 0.6309(14) -0.0435(7) 0.083(2) Uani 1 1 d U
H16A H 1.0275 0.6765 -0.0745 0.099 Uiso 1 1 calc R
C21 C 1.0455(3) 0.1113(7) -0.5005(4) 0.0186(3) Uani 1 1 d U
H21A H 1.0774 0.0705 -0.5025 0.022 Uiso 1 1 calc R
C22 C 1.0457(3) 0.2377(7) -0.4979(4) 0.0179(19) Uani 1 1 d U
H22A H 1.0778 0.2771 -0.4949 0.022 Uiso 1 1 calc R
C23 C 1.0000 0.2988(9) -0.5000 0.0056(3) Uani 1 2 d SU
C24 C 1.0000 0.4270(11) -0.5000 0.0171(3) Uani 1 2 d SU
C25 C 1.0332(3) 0.4888(8) -0.4628(4) 0.022(2) Uani 1 1 d U
H25A H 1.0566 0.4502 -0.4378 0.026 Uiso 1 1 calc R
C26 C 1.0308(3) 0.6116(7) -0.4637(4) 0.0145(3) Uani 1 1 d U
H26A H 1.0520 0.6523 -0.4373 0.017 Uiso 1 1 calc R
C31 C 0.8833(3) -0.2099(9) 0.0232(5) 0.034(2) Uani 1 1 d U
H31A H 0.8934 -0.2647 0.0511 0.040 Uiso 1 1 calc R
C32 C 0.8359(4) -0.1131(9) -0.0373(4) 0.033(2) Uani 1 1 d U
H32A H 0.8072 -0.0862 -0.0592 0.039 Uiso 1 1 calc R
C33 C 0.8870(3) -0.0731(9) -0.0400(4) 0.0282(3) Uani 1 1 d U
H33A H 0.8995 -0.0146 -0.0644 0.034 Uiso 1 1 calc R
C34 C 0.7881(3) -0.2737(7) 0.0169(4) 0.019(2) Uani 1 1 d .
H34A H 0.7986 -0.3344 0.0441 0.023 Uiso 1 1 calc R
H34B H 0.7754 -0.3106 -0.0187 0.023 Uiso 1 1 calc R
C35 C 0.7428(3) -0.1994(8) 0.0441(4) 0.026(2) Uani 1 1 d U
H35A H 0.7368 -0.1300 0.0199 0.031 Uiso 1 1 calc R
C36 C 0.7513(3) -0.1640(8) 0.1050(4) 0.0200(3) Uani 1 1 d U
H36A H 0.7673 -0.2271 0.1270 0.024 Uiso 1 1 calc R
H36B H 0.7748 -0.0972 0.1067 0.024 Uiso 1 1 calc R
C37 C 0.6998(5) -0.1341(10) 0.1295(7) 0.072(5) Uani 1 1 d .
H37A H 0.6956 -0.0502 0.1308 0.086 Uiso 1 1 calc R
H37B H 0.6973 -0.1638 0.1691 0.086 Uiso 1 1 calc R
C38 C 0.6542(5) -0.1901(11) 0.0898(5) 0.059(4) Uani 1 1 d .
H38A H 0.6347 -0.1315 0.0679 0.071 Uiso 1 1 calc R
H38B H 0.6297 -0.2367 0.1125 0.071 Uiso 1 1 calc R
C51 C 0.8724(3) -0.1210(7) -0.5070(4) 0.0109(3) Uani 1 1 d U
C41 C 0.5896(4) -0.1835(11) 0.2609(5) 0.0534(3) Uani 1 1 d U
H41A H 0.5810 -0.1106 0.2459 0.064 Uiso 1 1 calc R
C52 C 0.8190(4) -0.0916(9) -0.5211(5) 0.045(4) Uani 1 1 d .
H52A H 0.8156 -0.0084 -0.5236 0.067 Uiso 1 1 calc R
H52B H 0.7959 -0.1206 -0.4912 0.067 Uiso 1 1 calc R
H52C H 0.8094 -0.1258 -0.5580 0.067 Uiso 1 1 calc R
C42 C 0.6047(4) -0.3534(11) 0.2669(5) 0.0529(3) Uani 1 1 d U
H42A H 0.6115 -0.4311 0.2582 0.063 Uiso 1 1 calc R
C43 C 0.6053(4) -0.3124(11) 0.3200(6) 0.0543(3) Uani 1 1 d U
H43A H 0.6099 -0.3546 0.3544 0.065 Uiso 1 1 calc R
C44 C 0.5892(4) -0.1169(9) 0.3661(5) 0.0439(17) Uani 1 1 d U
H44A H 0.5969 -0.1561 0.4028 0.053 Uiso 1 1 calc R
H44B H 0.5523 -0.0929 0.3665 0.053 Uiso 1 1 calc R
C45 C 0.6249(4) -0.0096(9) 0.3602(5) 0.0388(17) Uani 1 1 d U
H45A H 0.6201 0.0240 0.3211 0.047 Uiso 1 1 calc R
C46 C 0.6837(3) -0.0326(8) 0.3710(4) 0.0245(3) Uani 1 1 d U
H46A H 0.6900 -0.1154 0.3755 0.029 Uiso 1 1 calc R
H46B H 0.7044 -0.0045 0.3383 0.029 Uiso 1 1 calc R
C47 C 0.6981(4) 0.0279(8) 0.4232(5) 0.0333(3) Uani 1 1 d U
H47A H 0.7335 0.0603 0.4198 0.040 Uiso 1 1 calc R
H47B H 0.6976 -0.0247 0.4564 0.040 Uiso 1 1 calc R
C48 C 0.6596(4) 0.1196(10) 0.4308(5) 0.0455(17) Uani 1 1 d U
H48A H 0.6712 0.1899 0.4112 0.055 Uiso 1 1 calc R
H48B H 0.6550 0.1366 0.4720 0.055 Uiso 1 1 calc R
O1W O 0.7210(2) -0.2052(6) 0.2815(3) 0.041(2) Uani 1 1 d .
O2W O 0.6999(3) -0.2533(6) 0.4117(3) 0.049(2) Uani 1 1 d .
N6 N 1.0000 0.6730(8) -0.5000 0.0102(3) Uani 1 2 d SU
N4 N 1.0000 0.6866(14) 0.0000 0.0669(3) Uani 1 2 d SU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O1 W1 O3 100.0(3) . .
O1 W1 O5 101.3(3) . .
O3 W1 O5 90.6(3) . .
O1 W1 O2 98.2(3) . .
O3 W1 O2 88.0(3) . .
O5 W1 O2 160.4(3) . .
O1 W1 O4 99.3(3) . .
O3 W1 O4 160.6(3) . .
O5 W1 O4 86.2(3) . .
O2 W1 O4 88.7(2) . .
O1 W1 O6 170.6(3) . .
O3 W1 O6 72.8(2) . .
O5 W1 O6 85.1(2) . .
O2 W1 O6 75.8(2) . .
O4 W1 O6 87.9(2) . .
O7 W2 O9 100.9(3) . .
O7 W2 O8 96.9(3) . .
O9 W2 O8 90.1(3) . .
O7 W2 O10 101.6(3) . .
O9 W2 O10 88.4(3) . .
O8 W2 O10 161.3(2) . .
O7 W2 O2 97.5(3) . .
O9 W2 O2 161.7(2) . .
O8 W2 O2 87.9(3) . .
O10 W2 O2 87.6(3) . .
O7 W2 O6 168.7(3) . .
O9 W2 O6 86.4(2) . .
O8 W2 O6 74.3(2) . .
O10 W2 O6 87.0(2) . .
O2 W2 O6 75.5(2) . .
O11 W3 O12 100.1(3) . .
O11 W3 O3 100.0(3) . .
O12 W3 O3 159.8(3) . .
O11 W3 O13 101.0(3) . .
O12 W3 O13 88.4(3) . .
O3 W3 O13 88.7(3) . .
O11 W3 O8 98.9(3) . .
O12 W3 O8 89.7(2) . .
O3 W3 O8 86.2(2) . .
O13 W3 O8 160.0(3) . .
O11 W3 O6 171.0(3) . .
O12 W3 O6 85.7(2) . .
O3 W3 O6 74.2(2) . .
O13 W3 O6 86.0(2) . .
O8 W3 O6 74.0(2) . .
O14 W4 O16 101.3(3) . .
O14 W4 O17 101.7(3) . .
O16 W4 O17 93.2(3) . .
O14 W4 O12 99.2(3) . .
O16 W4 O12 159.2(3) . .
O17 W4 O12 86.1(3) . .
O14 W4 O15 96.4(3) . .
O16 W4 O15 88.2(3) . .
O17 W4 O15 161.1(3) . .
O12 W4 O15 85.9(3) . .
O14 W4 O18 169.2(3) . .
O16 W4 O18 74.2(3) . .
O17 W4 O18 88.4(2) . .
O12 W4 O18 85.0(2) . .
O15 W4 O18 73.9(2) . .
O19 W5 O20 100.8(3) . .
O19 W5 O15 99.1(3) . .
O20 W5 O15 89.1(3) . .
O19 W5 O21 103.3(3) . .
O20 W5 O21 87.3(3) . .
O15 W5 O21 157.7(3) . .
O19 W5 O9 100.4(3) . .
O20 W5 O9 158.7(2) . .
O15 W5 O9 89.6(3) . .
O21 W5 O9 85.9(3) . .
O19 W5 O18 171.3(3) . .
O20 W5 O18 73.5(2) . .
O15 W5 O18 74.6(2) . .
O21 W5 O18 83.3(2) . .
O9 W5 O18 85.7(2) . .
O22 W6 O23 100.9(3) . .
O22 W6 O24 101.7(3) . .
O23 W6 O24 88.9(2) . .
O22 W6 O20 97.5(3) . .
O23 W6 O20 90.3(2) . .
O24 W6 O20 160.5(3) . .
O22 W6 O16 98.3(3) . .
O23 W6 O16 160.8(3) . .
O24 W6 O16 87.0(3) . .
O20 W6 O16 87.4(2) . .
O22 W6 O18 168.2(3) . .
O23 W6 O18 87.4(2) . .
O24 W6 O18 86.7(2) . .
O20 W6 O18 73.9(2) . .
O16 W6 O18 73.7(2) . .
O25 W7 O21 101.0(3) . .
O25 W7 O10 98.9(3) . .
O21 W7 O10 89.8(3) . .
O25 W7 O27 100.3(3) . .
O21 W7 O27 89.0(3) . .
O10 W7 O27 160.7(3) . .
O25 W7 O26 98.1(3) . .
O21 W7 O26 160.9(3) . .
O10 W7 O26 88.4(3) . .
O27 W7 O26 86.5(3) . .
O25 W7 O28 170.1(2) . .
O21 W7 O28 86.3(2) . .
O10 W7 O28 87.8(2) . .
O27 W7 O28 72.9(2) . .
O26 W7 O28 74.6(2) . .
O29 W8 O4 100.4(3) . .
O29 W8 O30 100.6(3) . .
O4 W8 O30 88.6(2) . .
O29 W8 O26 97.4(3) . .
O4 W8 O26 90.8(2) . .
O30 W8 O26 161.8(3) . .
O29 W8 O31 96.3(3) . .
O4 W8 O31 163.3(3) . .
O30 W8 O31 88.1(2) . .
O26 W8 O31 87.3(2) . .
O29 W8 O28 168.4(3) . .
O4 W8 O28 88.6(3) . .
O30 W8 O28 86.9(2) . .
O26 W8 O28 74.9(2) . .
O31 W8 O28 75.0(2) . .
O32 W9 O27 99.5(3) . .
O32 W9 O33 100.4(3) . .
O27 W9 O33 159.8(3) . .
O32 W9 O31 97.0(3) . .
O27 W9 O31 89.2(2) . .
O33 W9 O31 91.5(2) . .
O32 W9 O23 100.5(3) . .
O27 W9 O23 87.4(3) . .
O33 W9 O23 85.9(2) . .
O31 W9 O23 162.5(3) . .
O32 W9 O28 169.8(3) . .
O27 W9 O28 73.7(2) . .
O33 W9 O28 87.0(2) . .
O31 W9 O28 75.7(2) . .
O23 W9 O28 87.0(2) . .
O34 W10 O35 96.7(3) . .
O34 W10 O24 100.6(3) . .
O35 W10 O24 91.2(3) . .
O34 W10 O33 101.9(3) . .
O35 W10 O33 161.4(3) . .
O24 W10 O33 85.6(2) . .
O34 W10 O36 97.0(3) . .
O35 W10 O36 89.2(3) . .
O24 W10 O36 162.3(3) . .
O33 W10 O36 88.4(3) . .
O34 W10 O37 168.9(3) . .
O35 W10 O37 75.5(2) . .
O24 W10 O37 87.6(2) . .
O33 W10 O37 86.0(2) . .
O36 W10 O37 75.3(2) . .
O38 W11 O13 102.0(3) . .
O38 W11 O17 101.2(3) . .
O13 W11 O17 85.8(3) . .
O38 W11 O39 99.0(3) . .
O13 W11 O39 88.8(3) . .
O17 W11 O39 159.7(3) . .
O38 W11 O35 98.8(3) . .
O13 W11 O35 159.2(3) . .
O17 W11 O35 89.2(3) . .
O39 W11 O35 89.0(3) . .
O38 W11 O37 170.2(2) . .
O13 W11 O37 85.4(2) . .
O17 W11 O37 85.6(2) . .
O39 W11 O37 74.5(2) . .
O35 W11 O37 74.1(2) . .
O40 W12 O5 102.8(3) . .
O40 W12 O30 101.3(3) . .
O5 W12 O30 86.5(3) . .
O40 W12 O36 96.7(3) . .
O5 W12 O36 160.5(3) . .
O30 W12 O36 89.9(3) . .
O40 W12 O39 98.0(3) . .
O5 W12 O39 88.6(3) . .
O30 W12 O39 160.7(2) . .
O36 W12 O39 88.5(3) . .
O40 W12 O37 168.3(2) . .
O5 W12 O37 85.6(2) . .
O30 W12 O37 87.2(2) . .
O36 W12 O37 75.1(2) . .
O39 W12 O37 73.8(2) . .
N4 Ni1 N7 88.7(2) 1_545 .
N4 Ni1 N7 88.7(2) 1_545 2_755
N7 Ni1 N7 177.4(4) . 2_755
N4 Ni1 N3 180.0 1_545 .
N7 Ni1 N3 91.3(2) . .
N7 Ni1 N3 91.3(2) 2_755 .
N4 Ni1 N1 88.8(2) 1_545 .
N7 Ni1 N1 89.5(3) . .
N7 Ni1 N1 90.4(3) 2_755 .
N3 Ni1 N1 91.2(2) . .
N4 Ni1 N1 88.8(2) 1_545 2_755
N7 Ni1 N1 90.4(3) . 2_755
N7 Ni1 N1 89.5(3) 2_755 2_755
N3 Ni1 N1 91.2(2) . 2_755
N1 Ni1 N1 177.6(4) . 2_755
N13 Ni2 N13 179.3(4) . 2_754
N13 Ni2 N2 89.8(2) . 2_754
N13 Ni2 N2 90.2(2) 2_754 2_754
N13 Ni2 N2 90.2(2) . .
N13 Ni2 N2 89.8(2) 2_754 .
N2 Ni2 N2 179.0(4) 2_754 .
N13 Ni2 N6 89.64(19) . 1_545
N13 Ni2 N6 89.64(19) 2_754 1_545
N2 Ni2 N6 90.48(18) 2_754 1_545
N2 Ni2 N6 90.48(18) . 1_545
N13 Ni2 N5 90.36(19) . .
N13 Ni2 N5 90.36(19) 2_754 .
N2 Ni2 N5 89.52(18) 2_754 .
N2 Ni2 N5 89.52(18) . .
N6 Ni2 N5 180.000(2) 1_545 .
W1 O2 W2 119.9(3) . .
W1 O3 W3 123.1(3) . .
W8 O4 W1 145.0(4) . .
W12 O5 W1 149.9(4) . .
B1 O6 W3 128.2(5) . .
B1 O6 W2 126.2(4) . .
W3 O6 W2 89.43(19) . .
B1 O6 W1 122.5(4) . .
W3 O6 W1 89.92(19) . .
W2 O6 W1 88.77(18) . .
W2 O8 W3 122.3(3) . .
W2 O9 W5 149.1(3) . .
W7 O10 W2 143.7(3) . .
W3 O12 W4 146.9(3) . .
W11 O13 W3 147.9(4) . .
W5 O15 W4 121.8(3) . .
W4 O16 W6 122.6(3) . .
W4 O17 W11 149.7(3) . .
B1 O18 W6 126.4(5) . .
B1 O18 W4 124.0(5) . .
W6 O18 W4 89.45(19) . .
B1 O18 W5 126.5(4) . .
W6 O18 W5 89.4(2) . .
W4 O18 W5 89.56(19) . .
W5 O20 W6 123.2(3) . .
W7 O21 W5 148.9(4) . .
W6 O23 W9 145.9(4) . .
W6 O24 W10 146.2(3) . .
W8 O26 W7 120.2(3) . .
W9 O27 W7 123.2(3) . .
B1 O28 W9 127.1(5) . .
B1 O28 W7 125.7(4) . .
W9 O28 W7 90.2(2) . .
B1 O28 W8 122.5(5) . .
W9 O28 W8 89.9(2) . .
W7 O28 W8 90.4(2) . .
W12 O30 W8 146.6(3) . .
W9 O31 W8 119.4(3) . .
W9 O33 W10 149.0(3) . .
W10 O35 W11 121.8(3) . .
W12 O36 W10 119.9(3) . .
B1 O37 W10 127.9(5) . .
B1 O37 W12 122.5(5) . .
W10 O37 W12 89.6(2) . .
B1 O37 W11 127.2(5) . .
W10 O37 W11 88.54(19) . .
W12 O37 W11 89.12(19) . .
W11 O39 W12 122.5(3) . .
O6 B1 O37 111.8(6) . .
O6 B1 O28 113.4(6) . .
O37 B1 O28 111.4(6) . .
O6 B1 O18 107.2(6) . .
O37 B1 O18 106.8(6) . .
O28 B1 O18 105.8(6) . .
C5 N1 C1 121.7(8) . .
C5 N1 Ni1 120.4(6) . .
C1 N1 Ni1 117.9(7) . .
C9 N2 C8 113.2(7) . .
C9 N2 Ni2 121.5(5) . .
C8 N2 Ni2 125.2(5) . .
C11 N3 C11 113.5(14) 2_755 .
C11 N3 Ni1 123.3(7) 2_755 .
C11 N3 Ni1 123.3(7) . .
C21 N5 C21 120.9(11) 2_754 .
C21 N5 Ni2 119.6(5) 2_754 .
C21 N5 Ni2 119.6(5) . .
C31 N7 C33 106.2(7) . .
C31 N7 Ni1 130.3(6) . .
C33 N7 Ni1 121.5(6) . .
C31 N8 C32 106.5(8) . .
C31 N8 C34 127.7(8) . .
C32 N8 C34 125.5(7) . .
C35 N9 C38 102.2(8) . .
C35 N9 H9A 111.3 . .
C38 N9 H9A 111.3 . .
C35 N9 H9C 111.3 . .
C38 N9 H9C 111.3 . .
H9A N9 H9C 109.2 . .
C42 N10 C41 99.6(11) . .
C42 N10 H10B 130.2 . .
C41 N10 H10B 130.2 . .
C41 N11 C43 104.7(10) . .
C41 N11 C44 128.3(10) . .
C43 N11 C44 125.4(10) . .
C48 N12 C45 105.2(8) . .
C48 N12 H12B 110.7 . .
C45 N12 H12B 110.7 . .
C48 N12 H12C 110.7 . .
C45 N12 H12C 110.7 . .
H12B N12 H12C 108.8 . .
C51 N13 Ni2 164.9(7) . .
N1 C1 C2 119.3(9) . .
N1 C1 H1A 120.4 . .
C2 C1 H1A 120.4 . .
C3 C2 C1 121.4(8) . .
C3 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
C2 C3 C4 118.3(8) . .
C2 C3 C6 120.9(8) . .
C4 C3 C6 120.7(8) . .
C3 C4 C5 117.3(8) . .
C3 C4 H4A 121.3 . .
C5 C4 H4A 121.3 . .
N1 C5 C4 121.9(8) . .
N1 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
C7 C6 C10 117.5(8) . .
C7 C6 C3 122.1(8) . .
C10 C6 C3 120.4(7) . .
C6 C7 C8 117.8(8) . .
C6 C7 H7A 121.1 . .
C8 C7 H7A 121.1 . .
N2 C8 C7 127.2(8) . .
N2 C8 H8A 116.4 . .
C7 C8 H8A 116.4 . .
N2 C9 C10 126.9(8) . .
N2 C9 H9B 116.6 . .
C10 C9 H9B 116.6 . .
C6 C10 C9 117.2(8) . .
C6 C10 H10A 121.4 . .
C9 C10 H10A 121.4 . .
N3 C11 C12 128.6(11) . .
N3 C11 H11A 115.7 . .
C12 C11 H11A 115.7 . .
C13 C12 C11 108.7(12) . .
C13 C12 H12A 125.7 . .
C11 C12 H12A 125.7 . .
C12 C13 C12 131.8(18) 2_755 .
C12 C13 C14 114.1(9) 2_755 .
C12 C13 C14 114.1(9) . .
C15 C14 C15 116(2) 2_755 .
C15 C14 C13 122.1(10) 2_755 .
C15 C14 C13 122.1(10) . .
C16 C15 C14 112.8(16) . .
C16 C15 H15A 123.6 . .
C14 C15 H15A 123.6 . .
N4 C16 C15 130.1(16) . .
N4 C16 H16A 114.9 . .
C15 C16 H16A 114.9 . .
N5 C21 C22 119.7(8) . .
N5 C21 H21A 120.2 . .
C22 C21 H21A 120.2 . .
C23 C22 C21 121.1(8) . .
C23 C22 H22A 119.5 . .
C21 C22 H22A 119.5 . .
C22 C23 C22 117.3(10) 2_754 .
C22 C23 C24 121.4(5) 2_754 .
C22 C23 C24 121.4(5) . .
C25 C24 C25 118.4(12) 2_754 .
C25 C24 C23 120.8(6) 2_754 .
C25 C24 C23 120.8(6) . .
C24 C25 C26 118.5(8) . .
C24 C25 H25A 120.8 . .
C26 C25 H25A 120.8 . .
N6 C26 C25 124.2(8) . .
N6 C26 H26A 117.9 . .
C25 C26 H26A 117.9 . .
N8 C31 N7 112.7(9) . .
N8 C31 H31A 123.6 . .
N7 C31 H31A 123.6 . .
N8 C32 C33 107.4(8) . .
N8 C32 H32A 126.3 . .
C33 C32 H32A 126.3 . .
N7 C33 C32 107.2(8) . .
N7 C33 H33A 126.4 . .
C32 C33 H33A 126.4 . .
N8 C34 C35 110.5(7) . .
N8 C34 H34A 109.6 . .
C35 C34 H34A 109.6 . .
N8 C34 H34B 109.6 . .
C35 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
C36 C35 N9 102.9(8) . .
C36 C35 C34 115.4(7) . .
N9 C35 C34 110.4(7) . .
C36 C35 H35A 109.3 . .
N9 C35 H35A 109.3 . .
C34 C35 H35A 109.3 . .
C37 C36 C35 107.8(8) . .
C37 C36 H36A 110.1 . .
C35 C36 H36A 110.1 . .
C37 C36 H36B 110.1 . .
C35 C36 H36B 110.1 . .
H36A C36 H36B 108.5 . .
C36 C37 C38 108.9(10) . .
C36 C37 H37A 109.9 . .
C38 C37 H37A 109.9 . .
C36 C37 H37B 109.9 . .
C38 C37 H37B 109.9 . .
H37A C37 H37B 108.3 . .
C37 C38 N9 99.0(8) . .
C37 C38 H38A 112.0 . .
N9 C38 H38A 112.0 . .
C37 C38 H38B 112.0 . .
N9 C38 H38B 112.0 . .
H38A C38 H38B 109.7 . .
N13 C51 C52 175.2(9) . .
N11 C41 N10 115.3(11) . .
N11 C41 C42 75.6(8) . .
N10 C41 C42 39.7(7) . .
N11 C41 H41A 122.4 . .
N10 C41 H41A 122.4 . .
C42 C41 H41A 162.0 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N10 C42 C43 113.9(12) . .
N10 C42 C41 40.7(7) . .
C43 C42 C41 73.2(9) . .
N10 C42 H42A 123.0 . .
C43 C42 H42A 123.0 . .
C41 C42 H42A 163.7 . .
N11 C43 C42 106.2(12) . .
N11 C43 H43A 126.9 . .
C42 C43 H43A 126.9 . .
N11 C44 C45 110.3(9) . .
N11 C44 H44A 109.6 . .
C45 C44 H44A 109.6 . .
N11 C44 H44B 109.6 . .
C45 C44 H44B 109.6 . .
H44A C44 H44B 108.1 . .
N12 C45 C46 105.6(8) . .
N12 C45 C44 108.7(8) . .
C46 C45 C44 114.7(9) . .
N12 C45 H45A 109.2 . .
C46 C45 H45A 109.2 . .
C44 C45 H45A 109.2 . .
C47 C46 C45 107.1(8) . .
C47 C46 H46A 110.3 . .
C45 C46 H46A 110.3 . .
C47 C46 H46B 110.3 . .
C45 C46 H46B 110.3 . .
H46A C46 H46B 108.6 . .
C46 C47 C48 106.7(8) . .
C46 C47 H47A 110.4 . .
C48 C47 H47A 110.4 . .
C46 C47 H47B 110.4 . .
C48 C47 H47B 110.4 . .
H47A C47 H47B 108.6 . .
C47 C48 N12 106.9(9) . .
C47 C48 H48A 110.3 . .
N12 C48 H48A 110.3 . .
C47 C48 H48B 110.3 . .
N12 C48 H48B 110.3 . .
H48A C48 H48B 108.6 . .
C26 N6 C26 116.1(10) 2_754 .
C26 N6 Ni2 121.9(5) 2_754 1_565
C26 N6 Ni2 121.9(5) . 1_565
C16 N4 C16 118(2) . 2_755
C16 N4 Ni1 120.8(10) . 1_565
C16 N4 Ni1 120.8(10) 2_755 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.686(6) .
W1 O3 1.893(6) .
W1 O5 1.903(6) .
W1 O2 1.920(6) .
W1 O4 1.921(6) .
W1 O6 2.398(5) .
W2 O7 1.714(6) .
W2 O9 1.840(6) .
W2 O8 1.846(6) .
W2 O10 1.942(6) .
W2 O2 1.949(6) .
W2 O6 2.389(5) .
W3 O11 1.708(7) .
W3 O12 1.865(6) .
W3 O3 1.909(6) .
W3 O13 1.911(6) .
W3 O8 1.946(5) .
W3 O6 2.331(6) .
W4 O14 1.698(7) .
W4 O16 1.870(7) .
W4 O17 1.871(6) .
W4 O12 1.912(6) .
W4 O15 1.947(6) .
W4 O18 2.380(6) .
W5 O19 1.710(6) .
W5 O20 1.888(6) .
W5 O15 1.895(7) .
W5 O21 1.911(7) .
W5 O9 1.935(6) .
W5 O18 2.386(6) .
W6 O22 1.701(7) .
W6 O23 1.846(6) .
W6 O24 1.890(6) .
W6 O20 1.907(5) .
W6 O16 1.930(7) .
W6 O18 2.359(6) .
W7 O25 1.711(5) .
W7 O21 1.864(7) .
W7 O10 1.872(6) .
W7 O27 1.911(6) .
W7 O26 1.946(6) .
W7 O28 2.352(6) .
W8 O29 1.700(7) .
W8 O4 1.874(6) .
W8 O30 1.885(6) .
W8 O26 1.913(6) .
W8 O31 1.937(6) .
W8 O28 2.363(6) .
W9 O32 1.707(6) .
W9 O27 1.871(6) .
W9 O33 1.886(6) .
W9 O31 1.919(6) .
W9 O23 1.937(6) .
W9 O28 2.347(6) .
W10 O34 1.682(6) .
W10 O35 1.890(6) .
W10 O24 1.898(6) .
W10 O33 1.900(6) .
W10 O36 1.944(6) .
W10 O37 2.354(6) .
W11 O38 1.713(6) .
W11 O13 1.855(6) .
W11 O17 1.884(6) .
W11 O39 1.885(6) .
W11 O35 1.909(6) .
W11 O37 2.399(6) .
W12 O40 1.696(6) .
W12 O5 1.862(6) .
W12 O30 1.885(6) .
W12 O36 1.913(6) .
W12 O39 1.945(6) .
W12 O37 2.386(6) .
Ni1 N4 2.096(16) 1_545
Ni1 N7 2.114(7) .
Ni1 N7 2.114(7) 2_755
Ni1 N3 2.189(13) .
Ni1 N1 2.193(8) .
Ni1 N1 2.193(8) 2_755
Ni2 N13 2.117(6) .
Ni2 N13 2.117(6) 2_754
Ni2 N2 2.159(7) 2_754
Ni2 N2 2.159(7) .
Ni2 N6 2.162(9) 1_545
Ni2 N5 2.220(10) .
O6 B1 1.480(11) .
O18 B1 1.599(10) .
O28 B1 1.522(11) .
O37 B1 1.494(10) .
N1 C5 1.303(11) .
N1 C1 1.338(12) .
N2 C9 1.298(10) .
N2 C8 1.315(10) .
N3 C11 1.333(13) 2_755
N3 C11 1.333(13) .
N5 C21 1.318(9) 2_754
N5 C21 1.318(9) .
N7 C31 1.310(12) .
N7 C33 1.364(12) .
N8 C31 1.307(11) .
N8 C32 1.357(12) .
N8 C34 1.488(10) .
N9 C35 1.536(12) .
N9 C38 1.639(15) .
N9 H9A 0.9000 .
N9 H9C 0.9000 .
N10 C42 1.290(16) .
N10 C41 1.318(16) .
N10 H10B 0.8600 .
N11 C41 1.277(15) .
N11 C43 1.301(15) .
N11 C44 1.525(15) .
N12 C48 1.480(13) .
N12 C45 1.487(15) .
N12 H12B 0.9000 .
N12 H12C 0.9000 .
N13 C51 1.131(9) .
C1 C2 1.382(14) .
C1 H1A 0.9300 .
C2 C3 1.372(12) .
C2 H2A 0.9300 .
C3 C4 1.397(13) .
C3 C6 1.505(12) .
C4 C5 1.418(13) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.377(12) .
C6 C10 1.386(12) .
C7 C8 1.381(13) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C10 1.402(13) .
C9 H9B 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.392(17) .
C11 H11A 0.9300 .
C12 C13 1.364(14) .
C12 H12A 0.9300 .
C13 C12 1.364(14) 2_755
C13 C14 1.64(3) .
C14 C15 1.54(2) 2_755
C14 C15 1.54(2) .
C15 C16 1.44(3) .
C15 H15A 0.9300 .
C16 N4 1.249(17) .
C16 H16A 0.9300 .
C21 C22 1.453(12) .
C21 H21A 0.9300 .
C22 C23 1.348(10) .
C22 H22A 0.9300 .
C23 C22 1.348(10) 2_754
C23 C24 1.472(16) .
C24 C25 1.384(11) 2_754
C24 C25 1.384(11) .
C25 C26 1.412(12) .
C25 H25A 0.9300 .
C26 N6 1.334(9) .
C26 H26A 0.9300 .
C31 H31A 0.9300 .
C32 C33 1.369(13) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
C34 C35 1.558(12) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.464(13) .
C35 H35A 0.9800 .
C36 C37 1.458(15) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.594(17) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C51 C52 1.422(12) .
C41 C42 1.993(18) .
C41 H41A 0.9300 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C42 C43 1.303(17) .
C42 H42A 0.9300 .
C43 H43A 0.9300 .
C44 C45 1.532(15) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.522(12) .
C45 H45A 0.9800 .
C46 C47 1.427(14) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.443(14) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
N6 C26 1.334(9) 2_754
N6 Ni2 2.162(9) 1_565
N4 C16 1.249(17) 2_755
N4 Ni1 2.096(16) 1_565
