#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:46:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178977 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/00/4120095.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_4120095
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                 90.492(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.266(3)
_cell_length_b                   11.4902(12)
_cell_length_c                   22.880(2)
_cell_measurement_reflns_used    4952
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.278
_cell_measurement_theta_min      2.39
_cell_volume                     6642.1(12)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18459
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    21.068
_exptl_absorpt_correction_T_max  0.1442
_exptl_absorpt_correction_T_min  0.0854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    3.611
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             6456
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.899
_refine_diff_density_min         -2.126
_refine_diff_density_rms         0.242
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         11426
_refine_ls_number_restraints     361
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0236P)²+1.9705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                9808
_reflns_number_total             11426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja401758c_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        6641.9(12)
_cod_database_code               4120095
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 0.560889(10) 0.99069(2) 0.676389(11) 0.02278(7) Uani 1 1 d .
W7 W 0.678804(11) 1.07534(2) 0.847216(11) 0.02792(7) Uani 1 1 d .
W3 W 0.554442(11) 0.92914(2) 0.818041(11) 0.02915(8) Uani 1 1 d .
W8 W 0.683898(11) 1.14248(2) 0.705535(12) 0.02924(8) Uani 1 1 d .
W5 W 0.662535(11) 0.77587(3) 0.891265(11) 0.02858(8) Uani 1 1 d .
W4 W 0.656851(11) 0.56522(2) 0.791277(11) 0.02499(7) Uani 1 1 d .
W9 W 0.786568(11) 1.00766(2) 0.770591(12) 0.02974(8) Uani 1 1 d .
W11 W 0.664943(10) 0.63595(2) 0.637582(11) 0.02626(7) Uani 1 1 d .
W2 W 0.548115(11) 0.71317(2) 0.720347(11) 0.02736(7) Uani 1 1 d .
W6 W 0.770512(11) 0.70719(2) 0.816289(11) 0.02986(8) Uani 1 1 d .
W10 W 0.779072(10) 0.77676(2) 0.662295(11) 0.02640(7) Uani 1 1 d .
W12 W 0.678903(11) 0.91392(2) 0.596828(11) 0.02713(8) Uani 1 1 d .
Ni2 Ni 0.5000 0.34279(9) 0.5000 0.0172(3) Uani 1 2 d S
Ni1 Ni 0.5000 0.34038(10) 0.0000 0.0236(3) Uani 1 2 d S
B1 B 0.6690(3) 0.8524(7) 0.7446(3) 0.020 Uiso 1 1 d .
O1 O 0.51821(17) 1.0701(4) 0.63620(18) 0.0329(13) Uani 1 1 d .
O2 O 0.52455(18) 0.8427(4) 0.67386(19) 0.0389(13) Uani 1 1 d U
O3 O 0.53042(18) 1.0141(4) 0.75143(18) 0.0359(14) Uani 1 1 d .
O4 O 0.61207(19) 1.1066(4) 0.6956(2) 0.0382(15) Uani 1 1 d .
O5 O 0.60802(16) 0.9382(4) 0.61869(17) 0.0288(13) Uani 1 1 d .
O6 O 0.60937(18) 0.8643(4) 0.74025(18) 0.0336(14) Uani 1 1 d .
O7 O 0.49515(17) 0.6270(4) 0.7053(2) 0.0409(15) Uani 1 1 d .
O8 O 0.51949(18) 0.7947(4) 0.78666(18) 0.0371(14) Uani 1 1 d .
O9 O 0.58832(18) 0.6177(4) 0.77055(18) 0.0409(15) Uani 1 1 d .
O10 O 0.59485(17) 0.6690(4) 0.66010(17) 0.0335(14) Uani 1 1 d .
O11 O 0.50526(18) 0.9698(4) 0.86338(17) 0.0376(14) Uani 1 1 d .
O12 O 0.59541(18) 0.8287(4) 0.86595(18) 0.0341(3) Uani 1 1 d U
O13 O 0.60591(18) 1.0426(4) 0.83481(18) 0.0358(3) Uani 1 1 d U
O15 O 0.64332(18) 0.6200(4) 0.86949(19) 0.0385(15) Uani 1 1 d .
O16 O 0.73010(18) 0.5626(4) 0.80990(18) 0.0344(13) Uani 1 1 d .
O17 O 0.67235(17) 0.5622(4) 0.71121(18) 0.0356(14) Uani 1 1 d .
O18 O 0.68277(17) 0.7605(4) 0.79043(18) 0.0287(13) Uani 1 1 d .
O19 O 0.6520(2) 0.7619(4) 0.96513(19) 0.0439(16) Uani 1 1 d .
O20 O 0.73512(18) 0.7317(4) 0.89007(18) 0.0412(14) Uani 1 1 d U
O21 O 0.68440(17) 0.9344(4) 0.8871(2) 0.0406(15) Uani 1 1 d .
O22 O 0.82839(16) 0.6501(4) 0.84255(17) 0.0295(13) Uani 1 1 d .
O23 O 0.78819(18) 0.8628(4) 0.81241(18) 0.0370(13) Uani 1 1 d U
O24 O 0.78242(17) 0.6968(4) 0.73501(17) 0.0312(13) Uani 1 1 d .
O26 O 0.6737(2) 1.1868(4) 0.78280(19) 0.0427(16) Uani 1 1 d .
O27 O 0.75453(18) 1.0781(4) 0.83763(19) 0.0366(14) Uani 1 1 d .
O28 O 0.69486(17) 0.9674(4) 0.7612(2) 0.0347(14) Uani 1 1 d .
O29 O 0.6877(2) 1.2735(4) 0.6738(2) 0.0473(16) Uani 1 1 d .
O30 O 0.76020(17) 1.1285(4) 0.72251(19) 0.0368(14) Uani 1 1 d .
O31 O 0.69875(18) 1.0451(4) 0.63906(19) 0.0378(14) Uani 1 1 d .
O33 O 0.79417(17) 0.9128(4) 0.70220(16) 0.0281(13) Uani 1 1 d .
O34 O 0.83829(16) 0.7437(4) 0.6337(2) 0.0378(14) Uani 1 1 d U
O35 O 0.74105(16) 0.6414(4) 0.63183(18) 0.0319(13) Uani 1 1 d .
O36 O 0.75130(16) 0.8643(4) 0.59750(17) 0.0296(13) Uani 1 1 d .
O37 O 0.68945(16) 0.8118(4) 0.68540(17) 0.0252(11) Uani 1 1 d U
O38 O 0.65463(19) 0.5210(4) 0.5932(2) 0.0416(6) Uani 1 1 d U
O39 O 0.66094(18) 0.7545(4) 0.5795(2) 0.0403(15) Uani 1 1 d .
O40 O 0.6772(2) 0.9670(4) 0.52691(17) 0.0426(16) Uani 1 1 d .
N1 N 0.5002(2) 0.3445(5) 0.0950(2) 0.0271(3) Uani 1 1 d U
N2 N 0.49866(19) 0.3428(4) 0.40475(19) 0.0185(11) Uani 1 1 d U
N3 N 0.5000 0.5343(6) 0.5000 0.0184(17) Uani 1 2 d SU
N4 N 0.5000 1.1545(6) 0.5000 0.0169(3) Uani 1 2 d SU
N5 N 0.5000 0.1480(7) 0.0000 0.0268(3) Uani 1 2 d SU
N7 N 0.5833(2) 0.3449(5) 0.0016(2) 0.0268(15) Uani 1 1 d .
N8 N 0.6640(2) 0.4077(5) -0.0022(2) 0.0457(17) Uani 1 1 d U
N9 N 0.8070(3) 0.4731(6) -0.0478(3) 0.0628(17) Uani 1 1 d U
H9A H 0.8230 0.4763 -0.0126 0.075 Uiso 1 1 calc R
H9C H 0.8013 0.5461 -0.0608 0.075 Uiso 1 1 calc R
C1 C 0.5357(3) 0.3996(6) 0.1242(3) 0.0323(17) Uani 1 1 d U
H1A H 0.5623 0.4371 0.1035 0.039 Uiso 1 1 calc R
C2 C 0.5369(3) 0.4069(6) 0.1859(3) 0.037(2) Uani 1 1 d .
H2A H 0.5620 0.4523 0.2053 0.044 Uiso 1 1 calc R
C3 C 0.4993(2) 0.3437(6) 0.2167(2) 0.0230(15) Uani 1 1 d U
C4 C 0.4623(2) 0.2846(5) 0.1862(2) 0.0208(15) Uani 1 1 d U
H4B H 0.4353 0.2467 0.2059 0.025 Uiso 1 1 calc R
C5 C 0.4641(2) 0.2796(6) 0.1259(2) 0.0238(3) Uani 1 1 d U
H5A H 0.4405 0.2316 0.1058 0.029 Uiso 1 1 calc R
C6 C 0.4978(2) 0.3483(6) 0.2823(3) 0.0262(3) Uani 1 1 d U
C7 C 0.4512(3) 0.3476(6) 0.3135(2) 0.0264(18) Uani 1 1 d .
H7A H 0.4187 0.3486 0.2941 0.032 Uiso 1 1 calc R
C8 C 0.4537(2) 0.3455(6) 0.3736(3) 0.0276(18) Uani 1 1 d .
H8A H 0.4220 0.3459 0.3939 0.033 Uiso 1 1 calc R
C9 C 0.5425(2) 0.3393(6) 0.3756(3) 0.0284(19) Uani 1 1 d .
H9B H 0.5741 0.3375 0.3968 0.034 Uiso 1 1 calc R
C10 C 0.5454(3) 0.3382(6) 0.3153(3) 0.0333(17) Uani 1 1 d U
H10A H 0.5779 0.3309 0.2968 0.040 Uiso 1 1 calc R
C11 C 0.5311(3) 0.5918(6) 0.5358(3) 0.0280(3) Uani 1 1 d U
H11A H 0.5530 0.5506 0.5613 0.034 Uiso 1 1 calc R
C12 C 0.5322(2) 0.7112(5) 0.5369(2) 0.0241(15) Uani 1 1 d U
H12A H 0.5551 0.7485 0.5629 0.029 Uiso 1 1 calc R
C13 C 0.5000 0.7787(7) 0.5000 0.0178(18) Uani 1 2 d SU
C16 C 0.5000 0.9063(7) 0.5000 0.0173(18) Uani 1 2 d SU
C17 C 0.5461(2) 0.9667(6) 0.5013(3) 0.0269(19) Uani 1 1 d .
H17A H 0.5784 0.9280 0.5033 0.032 Uiso 1 1 calc R
C18 C 0.5441(2) 1.0906(6) 0.4996(3) 0.034(2) Uani 1 1 d .
H18A H 0.5762 1.1302 0.4982 0.041 Uiso 1 1 calc R
C32 C 0.5442(4) -0.0341(8) -0.0109(4) 0.0640(19) Uani 1 1 d U
H32A H 0.5757 -0.0739 -0.0171 0.077 Uiso 1 1 calc R
C33 C 0.5000 -0.0918(10) 0.0000 0.042(2) Uani 1 2 d SU
C36 C 0.5000 -0.2276(10) 0.0000 0.049(3) Uani 1 2 d S
C37 C 0.5174(3) -0.2941(8) -0.0495(4) 0.0604(3) Uani 1 1 d U
H37A H 0.5300 -0.2568 -0.0827 0.072 Uiso 1 1 calc R
C41 C 0.6149(3) 0.4137(6) -0.0222(3) 0.0374(18) Uani 1 1 d U
H41A H 0.6046 0.4648 -0.0517 0.045 Uiso 1 1 calc R
C42 C 0.6650(3) 0.3278(7) 0.0393(3) 0.059(2) Uani 1 1 d U
H42A H 0.6940 0.3057 0.0619 0.071 Uiso 1 1 calc R
C43 C 0.6133(3) 0.2827(6) 0.0426(3) 0.0374(18) Uani 1 1 d U
H43A H 0.6015 0.2236 0.0670 0.045 Uiso 1 1 calc R
C44 C 0.7108(3) 0.4794(7) -0.0158(3) 0.050(2) Uani 1 1 d U
H44A H 0.7241 0.5148 0.0199 0.060 Uiso 1 1 calc R
H44B H 0.7003 0.5415 -0.0422 0.060 Uiso 1 1 calc R
C45 C 0.7568(3) 0.4070(8) -0.0448(4) 0.0576(16) Uani 1 1 d U
H45A H 0.7630 0.3372 -0.0212 0.069 Uiso 1 1 calc R
C46 C 0.7468(3) 0.3720(6) -0.1031(3) 0.0384(3) Uani 1 1 d U
H46A H 0.7296 0.4342 -0.1246 0.046 Uiso 1 1 calc R
H46B H 0.7239 0.3042 -0.1037 0.046 Uiso 1 1 calc R
C47 C 0.7996(4) 0.3432(10) -0.1303(5) 0.093 Uiso 1 1 d U
H47A H 0.8052 0.2597 -0.1310 0.111 Uiso 1 1 calc R
H47B H 0.8012 0.3727 -0.1700 0.111 Uiso 1 1 calc R
C48 C 0.8405(3) 0.4021(8) -0.0921(4) 0.0634(19) Uani 1 1 d U
H48A H 0.8629 0.4530 -0.1149 0.076 Uiso 1 1 calc R
H48B H 0.8625 0.3453 -0.0721 0.076 Uiso 1 1 calc R
N13 N 0.58319(19) 0.3424(4) 0.50002(19) 0.0216(13) Uani 1 1 d U
C55 C 0.5950(2) 0.8974(4) 0.3143(2) 0.0310(17) Uani 1 1 d DU
H55A H 0.6324 0.8763 0.3107 0.037 Uiso 1 1 d R
C54 C 0.5897(3) 0.8212(6) 0.3642(3) 0.0387(18) Uani 1 1 d U
H54A H 0.5531 0.7982 0.3685 0.046 Uiso 1 1 calc R
H54B H 0.6008 0.8616 0.3995 0.046 Uiso 1 1 calc R
N12 N 0.6083(3) 1.0176(5) 0.3219(2) 0.059 Uiso 1 1 d D
H12B H 0.5852 1.0521 0.3461 0.071 Uiso 1 1 calc R
H12C H 0.6411 1.0245 0.3373 0.071 Uiso 1 1 calc R
C58 C 0.6060(4) 1.0696(6) 0.2665(3) 0.083(2) Uani 1 1 d DU
H58A H 0.6399 1.1042 0.2569 0.100 Uiso 1 1 calc R
H58B H 0.5791 1.1298 0.2654 0.100 Uiso 1 1 calc R
C61 C 0.6824(3) 0.2936(7) 0.5183(3) 0.046(2) Uani 1 1 d .
H61A H 0.7028 0.3621 0.5269 0.069 Uiso 1 1 calc R
H61B H 0.6966 0.2557 0.4845 0.069 Uiso 1 1 calc R
H61C H 0.6840 0.2414 0.5511 0.069 Uiso 1 1 calc R
C62 C 0.6277(2) 0.3260(5) 0.5070(2) 0.0196(3) Uani 1 1 d U
C57 C 0.5932(4) 0.9786(5) 0.2266(3) 0.070(2) Uani 1 1 d DU
H57A H 0.6211 0.9723 0.1979 0.084 Uiso 1 1 calc R
H57B H 0.5607 0.9984 0.2061 0.084 Uiso 1 1 calc R
C52 C 0.6819(2) 0.7356(5) 0.3688(2) 0.0192(15) Uani 1 1 d U
H52A H 0.7046 0.7792 0.3457 0.023 Uiso 1 1 calc R
C53 C 0.6966(4) 0.6804(9) 0.4218(5) 0.093(2) Uani 1 1 d U
H53A H 0.7259 0.6969 0.4451 0.112 Uiso 1 1 calc R
N11 N 0.6242(3) 0.7138(7) 0.3552(3) 0.075(3) Uani 1 1 d .
C51 C 0.6081(5) 0.6210(10) 0.3986(5) 0.0993(18) Uani 1 1 d U
H51A H 0.5744 0.5897 0.4028 0.119 Uiso 1 1 calc R
N10 N 0.6550(4) 0.5899(9) 0.4325(4) 0.1044(15) Uani 1 1 d U
H10B H 0.6583 0.5300 0.4547 0.125 Uiso 1 1 calc R
C38 C 0.5154(4) -0.4080(7) -0.0472(4) 0.075(3) Uani 1 1 d U
H38A H 0.5252 -0.4480 -0.0807 0.090 Uiso 1 1 calc R
N6 N 0.5000 -0.4746(5) 0.0000 0.0153(16) Uani 1 2 d SU
C31 C 0.5428(3) 0.0851(7) -0.0129(3) 0.0553(3) Uani 1 1 d U
H31A H 0.5733 0.1244 -0.0239 0.066 Uiso 1 1 calc R
O14 O 0.64452(19) 0.4228(4) 0.8049(2) 0.0440(15) Uani 1 1 d .
O32 O 0.84903(19) 1.0589(4) 0.7793(2) 0.0468(16) Uani 1 1 d .
O25 O 0.6778(2) 1.1714(4) 0.9025(2) 0.0477(17) Uani 1 1 d .
C56 C 0.5866(4) 0.8670(7) 0.2550(3) 0.095(4) Uiso 1 1 d D
H56A H 0.5513 0.8360 0.2486 0.114 Uiso 1 1 calc R
H56B H 0.6125 0.8109 0.2418 0.114 Uiso 1 1 calc R
O2W O 0.7217(2) 0.9099(5) 0.2824(2) 0.071(2) Uani 1 1 d .
O1W O 0.6996(3) 0.9566(5) 0.4131(2) 0.085(2) Uani 1 1 d .
O3W O 0.5808(6) 0.7095(14) 0.1494(7) 0.110(5) 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'
W W -0.8490 6.8722 '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'
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 O5 101.35(19) . .
O1 W1 O4 100.2(2) . .
O5 W1 O4 87.33(19) . .
O1 W1 O3 98.9(2) . .
O5 W1 O3 159.78(18) . .
O4 W1 O3 88.42(19) . .
O1 W1 O2 99.1(2) . .
O5 W1 O2 90.03(19) . .
O4 W1 O2 160.59(19) . .
O3 W1 O2 87.45(19) . .
O1 W1 O6 170.91(18) . .
O5 W1 O6 84.85(16) . .
O4 W1 O6 86.59(17) . .
O3 W1 O6 75.16(17) . .
O2 W1 O6 74.02(17) . .
O25 W7 O21 101.7(2) . .
O25 W7 O13 102.8(2) . .
O21 W7 O13 88.30(19) . .
O25 W7 O27 95.5(2) . .
O21 W7 O27 89.94(19) . .
O13 W7 O27 161.54(18) . .
O25 W7 O26 97.8(2) . .
O21 W7 O26 160.4(2) . .
O13 W7 O26 87.7(2) . .
O27 W7 O26 87.8(2) . .
O25 W7 O28 167.4(2) . .
O21 W7 O28 86.49(18) . .
O13 W7 O28 86.83(17) . .
O27 W7 O28 74.72(17) . .
O26 W7 O28 74.17(17) . .
O11 W3 O13 101.2(2) . .
O11 W3 O12 102.37(19) . .
O13 W3 O12 86.04(19) . .
O11 W3 O3 96.8(2) . .
O13 W3 O3 91.33(19) . .
O12 W3 O3 160.80(19) . .
O11 W3 O8 96.5(2) . .
O13 W3 O8 162.19(19) . .
O12 W3 O8 88.47(19) . .
O3 W3 O8 88.32(19) . .
O11 W3 O6 168.25(18) . .
O13 W3 O6 87.87(17) . .
O12 W3 O6 85.58(17) . .
O3 W3 O6 75.31(17) . .
O8 W3 O6 74.81(17) . .
O29 W8 O26 100.1(2) . .
O29 W8 O4 101.8(2) . .
O26 W8 O4 91.9(2) . .
O29 W8 O31 99.6(2) . .
O26 W8 O31 159.8(2) . .
O4 W8 O31 88.36(19) . .
O29 W8 O30 95.7(2) . .
O26 W8 O30 88.8(2) . .
O4 W8 O30 162.11(19) . .
O31 W8 O30 84.92(19) . .
O29 W8 O28 168.1(2) . .
O26 W8 O28 74.99(18) . .
O4 W8 O28 89.28(17) . .
O31 W8 O28 84.81(17) . .
O30 W8 O28 73.63(17) . .
O19 W5 O12 100.7(2) . .
O19 W5 O20 98.4(2) . .
O12 W5 O20 160.84(18) . .
O19 W5 O21 100.7(2) . .
O12 W5 O21 86.43(19) . .
O20 W5 O21 88.5(2) . .
O19 W5 O15 97.3(2) . .
O12 W5 O15 89.76(19) . .
O20 W5 O15 89.4(2) . .
O21 W5 O15 162.02(19) . .
O19 W5 O18 169.77(19) . .
O12 W5 O18 85.76(16) . .
O20 W5 O18 75.56(16) . .
O21 W5 O18 87.57(17) . .
O15 W5 O18 74.62(16) . .
O14 W4 O17 101.6(2) . .
O14 W4 O9 100.6(2) . .
O17 W4 O9 87.67(18) . .
O14 W4 O16 97.1(2) . .
O17 W4 O16 90.44(18) . .
O9 W4 O16 162.1(2) . .
O14 W4 O15 96.3(2) . .
O17 W4 O15 162.0(2) . .
O9 W4 O15 87.68(18) . .
O16 W4 O15 88.68(18) . .
O14 W4 O18 168.55(19) . .
O17 W4 O18 87.07(18) . .
O9 W4 O18 87.00(18) . .
O16 W4 O18 75.16(17) . .
O15 W4 O18 75.33(17) . .
O32 W9 O30 97.8(2) . .
O32 W9 O33 101.2(2) . .
O30 W9 O33 88.84(19) . .
O32 W9 O27 99.1(2) . .
O30 W9 O27 90.37(19) . .
O33 W9 O27 159.64(19) . .
O32 W9 O23 103.1(2) . .
O30 W9 O23 158.93(19) . .
O33 W9 O23 84.96(18) . .
O27 W9 O23 88.55(19) . .
O32 W9 O28 170.7(2) . .
O30 W9 O28 75.60(17) . .
O33 W9 O28 85.41(17) . .
O27 W9 O28 74.70(17) . .
O23 W9 O28 83.83(17) . .
O38 W11 O10 100.5(2) . .
O38 W11 O17 101.5(2) . .
O10 W11 O17 86.15(18) . .
O38 W11 O39 97.6(2) . .
O10 W11 O39 90.14(19) . .
O17 W11 O39 160.9(2) . .
O38 W11 O35 97.7(2) . .
O10 W11 O35 161.82(18) . .
O17 W11 O35 89.11(18) . .
O39 W11 O35 88.62(19) . .
O38 W11 O37 169.08(19) . .
O10 W11 O37 86.83(16) . .
O17 W11 O37 86.99(17) . .
O39 W11 O37 74.09(17) . .
O35 W11 O37 75.39(16) . .
O7 W2 O9 101.8(2) . .
O7 W2 O10 101.0(2) . .
O9 W2 O10 87.21(18) . .
O7 W2 O2 95.7(2) . .
O9 W2 O2 162.5(2) . .
O10 W2 O2 89.82(19) . .
O7 W2 O8 98.2(2) . .
O9 W2 O8 90.40(19) . .
O10 W2 O8 160.70(19) . .
O2 W2 O8 86.72(19) . .
O7 W2 O6 168.41(19) . .
O9 W2 O6 87.80(18) . .
O10 W2 O6 85.75(17) . .
O2 W2 O6 74.76(18) . .
O8 W2 O6 75.02(17) . .
O22 W6 O23 100.5(2) . .
O22 W6 O24 100.31(19) . .
O23 W6 O24 88.46(18) . .
O22 W6 O20 98.60(19) . .
O23 W6 O20 90.8(2) . .
O24 W6 O20 160.88(19) . .
O22 W6 O16 98.4(2) . .
O23 W6 O16 161.15(19) . .
O24 W6 O16 87.73(18) . .
O20 W6 O16 86.80(19) . .
O22 W6 O18 169.65(17) . .
O23 W6 O18 87.92(17) . .
O24 W6 O18 85.82(17) . .
O20 W6 O18 75.06(17) . .
O16 W6 O18 73.39(16) . .
O34 W10 O33 101.7(2) . .
O34 W10 O24 101.4(2) . .
O33 W10 O24 88.22(18) . .
O34 W10 O36 98.0(2) . .
O33 W10 O36 90.63(18) . .
O24 W10 O36 160.40(18) . .
O34 W10 O35 96.8(2) . .
O33 W10 O35 161.50(18) . .
O24 W10 O35 86.89(18) . .
O36 W10 O35 88.05(18) . .
O34 W10 O37 169.29(18) . .
O33 W10 O37 86.54(17) . .
O24 W10 O37 85.53(16) . .
O36 W10 O37 74.87(15) . .
O35 W10 O37 75.29(16) . .
O40 W12 O31 101.6(2) . .
O40 W12 O5 100.3(2) . .
O31 W12 O5 89.69(19) . .
O40 W12 O36 97.5(2) . .
O31 W12 O36 89.08(19) . .
O5 W12 O36 162.07(17) . .
O40 W12 O39 98.2(2) . .
O31 W12 O39 160.13(19) . .
O5 W12 O39 88.46(19) . .
O36 W12 O39 86.66(19) . .
O40 W12 O37 169.50(19) . .
O31 W12 O37 85.91(17) . .
O5 W12 O37 86.92(16) . .
O36 W12 O37 75.15(16) . .
O39 W12 O37 74.24(17) . .
N13 Ni2 N13 179.8(3) . 2_656
N13 Ni2 N4 89.88(14) . 1_545
N13 Ni2 N4 89.88(14) 2_656 1_545
N13 Ni2 N2 89.59(17) . 2_656
N13 Ni2 N2 90.41(17) 2_656 2_656
N4 Ni2 N2 90.01(12) 1_545 2_656
N13 Ni2 N2 90.41(17) . .
N13 Ni2 N2 89.59(17) 2_656 .
N4 Ni2 N2 90.01(12) 1_545 .
N2 Ni2 N2 180.0(2) 2_656 .
N13 Ni2 N3 90.12(14) . .
N13 Ni2 N3 90.12(14) 2_656 .
N4 Ni2 N3 180.000(2) 1_545 .
N2 Ni2 N3 89.99(12) 2_656 .
N2 Ni2 N3 89.99(12) . .
N7 Ni1 N7 177.2(3) . 2_655
N7 Ni1 N6 88.59(15) . 1_565
N7 Ni1 N6 88.59(15) 2_655 1_565
N7 Ni1 N1 89.32(18) . .
N7 Ni1 N1 90.62(18) 2_655 .
N6 Ni1 N1 88.75(14) 1_565 .
N7 Ni1 N1 90.62(18) . 2_655
N7 Ni1 N1 89.32(18) 2_655 2_655
N6 Ni1 N1 88.75(14) 1_565 2_655
N1 Ni1 N1 177.5(3) . 2_655
N7 Ni1 N5 91.41(15) . .
N7 Ni1 N5 91.41(15) 2_655 .
N6 Ni1 N5 180.0 1_565 .
N1 Ni1 N5 91.25(14) . .
N1 Ni1 N5 91.25(14) 2_655 .
O6 B1 O28 111.2(6) . .
O6 B1 O37 108.3(5) . .
O28 B1 O37 109.9(5) . .
O6 B1 O18 109.1(5) . .
O28 B1 O18 109.5(5) . .
O37 B1 O18 108.8(5) . .
W2 O2 W1 121.3(2) . .
W3 O3 W1 121.3(2) . .
W8 O4 W1 146.8(2) . .
W12 O5 W1 147.3(2) . .
B1 O6 W2 126.4(4) . .
B1 O6 W3 124.4(4) . .
W2 O6 W3 89.37(15) . .
B1 O6 W1 126.8(4) . .
W2 O6 W1 89.84(15) . .
W3 O6 W1 88.17(15) . .
W3 O8 W2 120.8(2) . .
W2 O9 W4 145.9(3) . .
W11 O10 W2 147.8(2) . .
W5 O12 W3 149.2(3) . .
W3 O13 W7 146.8(3) . .
W5 O15 W4 119.9(2) . .
W4 O16 W6 120.8(2) . .
W4 O17 W11 147.2(3) . .
B1 O18 W4 127.4(4) . .
B1 O18 W6 123.9(4) . .
W4 O18 W6 90.64(14) . .
B1 O18 W5 124.6(4) . .
W4 O18 W5 90.03(14) . .
W6 O18 W5 89.16(14) . .
W5 O20 W6 120.2(2) . .
W7 O21 W5 146.5(3) . .
W6 O23 W9 149.3(2) . .
W6 O24 W10 145.5(2) . .
W8 O26 W7 121.9(2) . .
W9 O27 W7 120.6(2) . .
B1 O28 W7 126.0(4) . .
B1 O28 W9 127.5(4) . .
W7 O28 W9 89.82(15) . .
B1 O28 W8 123.3(4) . .
W7 O28 W8 88.97(15) . .
W9 O28 W8 89.57(15) . .
W9 O30 W8 121.0(2) . .
W12 O31 W8 145.9(3) . .
W10 O33 W9 149.5(2) . .
W11 O35 W10 119.3(2) . .
W12 O36 W10 120.3(2) . .
B1 O37 W12 125.1(4) . .
B1 O37 W10 125.6(4) . .
W12 O37 W10 89.65(13) . .
B1 O37 W11 125.4(4) . .
W12 O37 W11 90.02(13) . .
W10 O37 W11 89.92(14) . .
W11 O39 W12 121.6(2) . .
C1 N1 C5 117.6(5) . .
C1 N1 Ni1 121.8(4) . .
C5 N1 Ni1 120.3(4) . .
C9 N2 C8 116.9(5) . .
C9 N2 Ni2 120.5(4) . .
C8 N2 Ni2 122.6(4) . .
C11 N3 C11 119.3(7) . 2_656
C11 N3 Ni2 120.3(4) . .
C11 N3 Ni2 120.3(4) 2_656 .
C18 N4 C18 113.2(7) . 2_656
C18 N4 Ni2 123.4(4) . 1_565
C18 N4 Ni2 123.4(4) 2_656 1_565
C31 N5 C31 114.5(9) 2_655 .
C31 N5 Ni1 122.7(5) 2_655 .
C31 N5 Ni1 122.7(5) . .
C41 N7 C43 105.7(6) . .
C41 N7 Ni1 130.5(5) . .
C43 N7 Ni1 122.5(4) . .
C42 N8 C41 107.2(6) . .
C42 N8 C44 122.0(6) . .
C41 N8 C44 130.5(6) . .
C45 N9 C48 103.4(6) . .
C45 N9 H9A 111.1 . .
C48 N9 H9A 111.1 . .
C45 N9 H9C 111.1 . .
C48 N9 H9C 111.1 . .
H9A N9 H9C 109.0 . .
N1 C1 C2 124.0(6) . .
N1 C1 H1A 118.0 . .
C2 C1 H1A 118.0 . .
C3 C2 C1 117.7(6) . .
C3 C2 H2A 121.2 . .
C1 C2 H2A 121.2 . .
C4 C3 C2 118.3(5) . .
C4 C3 C6 121.0(5) . .
C2 C3 C6 120.6(5) . .
C3 C4 C5 120.8(6) . .
C3 C4 H4B 119.6 . .
C5 C4 H4B 119.6 . .
N1 C5 C4 121.1(5) . .
N1 C5 H5A 119.4 . .
C4 C5 H5A 119.4 . .
C7 C6 C10 116.5(5) . .
C7 C6 C3 122.9(5) . .
C10 C6 C3 120.1(5) . .
C8 C7 C6 119.0(6) . .
C8 C7 H7A 120.5 . .
C6 C7 H7A 120.5 . .
N2 C8 C7 124.4(6) . .
N2 C8 H8A 117.8 . .
C7 C8 H8A 117.8 . .
N2 C9 C10 124.4(5) . .
N2 C9 H9B 117.8 . .
C10 C9 H9B 117.8 . .
C9 C10 C6 118.6(6) . .
C9 C10 H10A 120.7 . .
C6 C10 H10A 120.7 . .
N3 C11 C12 121.9(6) . .
N3 C11 H11A 119.0 . .
C12 C11 H11A 119.0 . .
C11 C12 C13 122.0(6) . .
C11 C12 H12A 119.0 . .
C13 C12 H12A 119.0 . .
C12 C13 C12 112.8(8) . 2_656
C12 C13 C16 123.6(4) . .
C12 C13 C16 123.6(4) 2_656 .
C17 C16 C17 118.5(8) . 2_656
C17 C16 C13 120.7(4) . .
C17 C16 C13 120.7(4) 2_656 .
C16 C17 C18 118.6(6) . .
C16 C17 H17A 120.7 . .
C18 C17 H17A 120.7 . .
N4 C18 C17 125.4(6) . .
N4 C18 H18A 117.3 . .
C17 C18 H18A 117.3 . .
C33 C32 C31 119.0(9) . .
C33 C32 H32A 120.5 . .
C31 C32 H32A 120.5 . .
C32 C33 C32 119.9(11) . 2_655
C32 C33 C36 120.0(6) . .
C32 C33 C36 120.0(6) 2_655 .
C37 C36 C37 115.9(10) 2_655 .
C37 C36 C33 122.1(5) 2_655 .
C37 C36 C33 122.1(5) . .
C38 C37 C36 119.1(8) . .
C38 C37 H37A 120.5 . .
C36 C37 H37A 120.5 . .
N7 C41 N8 114.6(6) . .
N7 C41 H41A 122.7 . .
N8 C41 H41A 122.7 . .
N8 C42 C43 106.4(7) . .
N8 C42 H42A 126.8 . .
C43 C42 H42A 126.8 . .
N7 C43 C42 106.0(6) . .
N7 C43 H43A 127.0 . .
C42 C43 H43A 127.0 . .
N8 C44 C45 112.9(6) . .
N8 C44 H44A 109.0 . .
C45 C44 H44A 109.0 . .
N8 C44 H44B 109.0 . .
C45 C44 H44B 109.0 . .
H44A C44 H44B 107.8 . .
C46 C45 N9 104.4(6) . .
C46 C45 C44 114.9(7) . .
N9 C45 C44 112.5(7) . .
C46 C45 H45A 108.3 . .
N9 C45 H45A 108.3 . .
C44 C45 H45A 108.3 . .
C45 C46 C47 107.5(7) . .
C45 C46 H46A 110.2 . .
C47 C46 H46A 110.2 . .
C45 C46 H46B 110.2 . .
C47 C46 H46B 110.2 . .
H46A C46 H46B 108.5 . .
C48 C47 C46 105.3(8) . .
C48 C47 H47A 110.7 . .
C46 C47 H47A 110.7 . .
C48 C47 H47B 110.7 . .
C46 C47 H47B 110.7 . .
H47A C47 H47B 108.8 . .
C47 C48 N9 103.8(7) . .
C47 C48 H48A 111.0 . .
N9 C48 H48A 111.0 . .
C47 C48 H48B 111.0 . .
N9 C48 H48B 111.0 . .
H48A C48 H48B 109.0 . .
C62 N13 Ni2 167.7(5) . .
C56 C55 N12 112.8(5) . .
C56 C55 C54 126.4(6) . .
N12 C55 C54 120.8(5) . .
C56 C55 H55A 89.7 . .
N12 C55 H55A 91.3 . .
C54 C55 H55A 90.7 . .
C55 C54 N11 109.1(6) . .
C55 C54 H54A 109.9 . .
N11 C54 H54A 109.9 . .
C55 C54 H54B 109.9 . .
N11 C54 H54B 109.9 . .
H54A C54 H54B 108.3 . .
C58 N12 C55 107.1(5) . .
C58 N12 H12B 110.3 . .
C55 N12 H12B 110.3 . .
C58 N12 H12C 110.3 . .
C55 N12 H12C 110.3 . .
H12B N12 H12C 108.6 . .
N12 C58 C57 105.9(6) . .
N12 C58 H58A 110.6 . .
C57 C58 H58A 110.6 . .
N12 C58 H58B 110.6 . .
C57 C58 H58B 110.6 . .
H58A C58 H58B 108.7 . .
C62 C61 H61A 109.5 . .
C62 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C62 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N13 C62 C61 174.0(7) . .
C58 C57 C56 112.9(6) . .
C58 C57 H57A 109.0 . .
C56 C57 H57A 109.0 . .
C58 C57 H57B 109.0 . .
C56 C57 H57B 109.0 . .
H57A C57 H57B 107.8 . .
C53 C52 N11 110.4(6) . .
C53 C52 H52A 124.8 . .
N11 C52 H52A 124.8 . .
C52 C53 N10 105.8(8) . .
C52 C53 H53A 127.1 . .
N10 C53 H53A 127.1 . .
C52 N11 C51 104.2(7) . .
C52 N11 C54 112.9(6) . .
C51 N11 C54 108.9(7) . .
N10 C51 N11 107.6(9) . .
N10 C51 H51A 126.2 . .
N11 C51 H51A 126.2 . .
C51 N10 C53 108.1(9) . .
C51 N10 H10B 126.0 . .
C53 N10 H10B 126.0 . .
C37 C38 N6 126.6(8) . .
C37 C38 H38A 116.7 . .
N6 C38 H38A 116.7 . .
C38 N6 C38 112.8(8) 2_655 .
C38 N6 Ni1 123.6(4) 2_655 1_545
C38 N6 Ni1 123.6(4) . 1_545
N5 C31 C32 123.6(8) . .
N5 C31 H31A 118.2 . .
C32 C31 H31A 118.2 . .
C55 C56 C57 101.2(6) . .
C55 C56 H56A 111.5 . .
C57 C56 H56A 111.5 . .
C55 C56 H56B 111.5 . .
C57 C56 H56B 111.5 . .
H56A C56 H56B 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.680(4) .
W1 O5 1.884(4) .
W1 O4 1.905(4) .
W1 O3 1.907(4) .
W1 O2 1.933(5) .
W1 O6 2.390(4) .
W7 O25 1.680(5) .
W7 O21 1.864(5) .
W7 O13 1.899(5) .
W7 O27 1.928(5) .
W7 O26 1.956(5) .
W7 O28 2.364(4) .
W3 O11 1.691(4) .
W3 O13 1.879(5) .
W3 O12 1.894(4) .
W3 O3 1.905(4) .
W3 O8 1.916(4) .
W3 O6 2.386(4) .
W8 O29 1.674(5) .
W8 O26 1.860(4) .
W8 O4 1.873(5) .
W8 O31 1.928(4) .
W8 O30 1.970(4) .
W8 O28 2.396(4) .
W5 O19 1.721(4) .
W5 O12 1.888(4) .
W5 O20 1.903(5) .
W5 O21 1.906(5) .
W5 O15 1.921(5) .
W5 O18 2.374(4) .
W4 O14 1.695(5) .
W4 O17 1.877(4) .
W4 O9 1.890(5) .
W4 O16 1.896(5) .
W4 O15 1.930(4) .
W4 O18 2.338(4) .
W9 O32 1.695(5) .
W9 O30 1.889(5) .
W9 O33 1.918(4) .
W9 O27 1.919(4) .
W9 O23 1.920(5) .
W9 O28 2.371(4) .
W11 O38 1.686(5) .
W11 O10 1.887(4) .
W11 O17 1.894(4) .
W11 O39 1.906(5) .
W11 O35 1.930(4) .
W11 O37 2.377(4) .
W2 O7 1.698(5) .
W2 O9 1.880(5) .
W2 O10 1.892(4) .
W2 O2 1.921(5) .
W2 O8 1.929(4) .
W2 O6 2.368(4) .
W6 O22 1.707(4) .
W6 O23 1.845(5) .
W6 O24 1.890(4) .
W6 O20 1.938(4) .
W6 O16 1.954(5) .
W6 O18 2.370(4) .
W10 O34 1.681(4) .
W10 O33 1.849(4) .
W10 O24 1.902(4) .
W10 O36 1.919(4) .
W10 O35 1.953(4) .
W10 O37 2.364(4) .
W12 O40 1.712(4) .
W12 O31 1.857(5) .
W12 O5 1.884(4) .
W12 O36 1.916(4) .
W12 O39 1.928(5) .
W12 O37 2.355(4) .
Ni2 N13 2.102(5) .
Ni2 N13 2.102(5) 2_656
Ni2 N4 2.164(7) 1_545
Ni2 N2 2.179(4) 2_656
Ni2 N2 2.179(4) .
Ni2 N3 2.200(7) .
Ni1 N7 2.104(5) .
Ni1 N7 2.104(5) 2_655
Ni1 N6 2.126(6) 1_565
Ni1 N1 2.174(5) .
Ni1 N1 2.174(5) 2_655
Ni1 N5 2.211(8) .
B1 O6 1.516(9) .
B1 O28 1.521(9) .
B1 O37 1.525(8) .
B1 O18 1.526(9) .
N1 C1 1.281(8) .
N1 C5 1.378(8) .
N2 C9 1.298(7) .
N2 C8 1.336(8) .
N3 C11 1.309(7) .
N3 C11 1.309(7) 2_656
N4 C18 1.335(7) .
N4 C18 1.335(7) 2_656
N4 Ni2 2.164(7) 1_565
N5 C31 1.335(9) 2_655
N5 C31 1.335(9) .
N7 C41 1.252(9) .
N7 C43 1.397(8) .
N8 C42 1.321(10) .
N8 C41 1.322(9) .
N8 C44 1.477(10) .
N9 C45 1.479(10) .
N9 C48 1.557(11) .
N9 H9A 0.9000 .
N9 H9C 0.9000 .
C1 C2 1.416(8) .
C1 H1A 0.9300 .
C2 C3 1.393(9) .
C2 H2A 0.9300 .
C3 C4 1.345(8) .
C3 C6 1.502(8) .
C4 C5 1.381(8) .
C4 H4B 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.382(9) .
C6 C10 1.419(9) .
C7 C8 1.377(8) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C10 1.383(8) .
C9 H9B 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.372(9) .
C11 H11A 0.9300 .
C12 C13 1.402(8) .
C12 H12A 0.9300 .
C13 C12 1.402(8) 2_656
C13 C16 1.467(12) .
C16 C17 1.356(7) .
C16 C17 1.356(7) 2_656
C17 C18 1.425(9) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C32 C33 1.324(10) .
C32 C31 1.371(12) .
C32 H32A 0.9300 .
C33 C32 1.324(10) 2_655
C33 C36 1.560(15) .
C36 C37 1.439(10) 2_655
C36 C37 1.439(10) .
C37 C38 1.311(12) .
C37 H37A 0.9300 .
C41 H41A 0.9300 .
C42 C43 1.407(11) .
C42 H42A 0.9300 .
C43 H43A 0.9300 .
C44 C45 1.579(11) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.413(10) .
C45 H45A 0.9800 .
C46 C47 1.513(12) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.509(14) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
N13 C62 1.150(7) .
C55 C56 1.415(8) .
C55 N12 1.431(7) .
C55 C54 1.446(8) .
C55 H55A 0.9801 .
C54 N11 1.525(10) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
N12 C58 1.401(8) .
N12 H12B 0.9000 .
N12 H12C 0.9000 .
C58 C57 1.424(9) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C61 C62 1.452(9) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C57 C56 1.447(9) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C52 C53 1.413(12) .
C52 N11 1.511(9) .
C52 H52A 0.9300 .
C53 N10 1.501(14) .
C53 H53A 0.9300 .
N11 C51 1.514(14) .
C51 N10 1.454(14) .
C51 H51A 0.9300 .
N10 H10B 0.8600 .
C38 N6 1.382(9) .
C38 H38A 0.9300 .
N6 C38 1.382(9) 2_655
N6 Ni1 2.126(6) 1_545
C31 H31A 0.9300 .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
