#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:17:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179475 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/72/4337266.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_4337266
loop_
_publ_author_name
'Han, Qiuxia'
'Sun, Xueping'
'Li, Jie'
'Ma, Pengtao'
'Niu, Jingyang'
_publ_section_title
;
 Beat over the Old Ground with New Strategy: Engineering
 As···As Interaction in Arsenite-Based Dawson Cluster
 β-[W18O54(AsO3)2](6-).
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2006
_journal_page_last               2011
_journal_paper_doi               10.1021/ic402179u
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C168 H134 As4 N28 Ni5 O130 W36'
_chemical_formula_weight         11836.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.093(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.186(2)
_cell_length_b                   33.138(4)
_cell_length_c                   23.420(3)
_cell_measurement_reflns_used    9055
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.46
_cell_volume                     12815(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65322
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    17.045
_exptl_absorpt_correction_T_max  0.1494
_exptl_absorpt_correction_T_min  0.0870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             10628
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.506
_refine_diff_density_min         -3.573
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1583
_refine_ls_number_reflns         22427
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0711
_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)+(0.1109P)²+194.8345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2053
_reflns_number_gt                14100
_reflns_number_total             22427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402179u_si_001.cif
_cod_data_source_block           njy1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4337266
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 1.5000 1.0000 0.5000 0.0371(10) Uani 1 2 d S
Ni2 Ni 0.73775(18) 0.22069(9) 0.70087(14) 0.0348(7) Uani 1 1 d .
Ni3 Ni 0.27307(18) 0.23838(8) 0.35845(14) 0.0319(7) Uani 1 1 d .
W1 W 1.72054(6) 0.99542(3) 0.52977(4) 0.0303(2) Uani 1 1 d .
W2 W 1.86634(6) 0.93410(3) 0.64334(4) 0.0335(2) Uani 1 1 d .
W3 W 1.86747(6) 1.04598(3) 0.65698(5) 0.0352(2) Uani 1 1 d .
W4 W 2.06489(6) 1.04820(3) 0.66154(4) 0.0361(2) Uani 1 1 d .
W5 W 1.93210(6) 1.10438(3) 0.56158(4) 0.0318(2) Uani 1 1 d .
W6 W 1.78643(6) 1.05271(3) 0.43476(4) 0.0330(2) Uani 1 1 d .
W7 W 1.78578(6) 0.95144(3) 0.42229(4) 0.0326(2) Uani 1 1 d .
W8 W 1.93197(6) 0.88933(3) 0.53493(4) 0.0311(2) Uani 1 1 d .
W9 W 1.93573(6) 1.06368(3) 0.35163(4) 0.0347(2) Uani 1 1 d .
W10 W 0.45039(8) 0.04252(3) 1.19450(5) 0.0513(3) Uani 1 1 d .
W11 W 0.37629(7) 0.11943(3) 1.07594(5) 0.0442(3) Uani 1 1 d .
W12 W 0.59611(7) 0.11101(3) 1.15227(5) 0.0466(3) Uani 1 1 d .
W13 W 0.70122(9) 0.03129(4) 1.12321(6) 0.0620(4) Uani 1 1 d .
W14 W 0.63567(9) 0.10217(3) 1.02015(5) 0.0443(3) Uani 1 1 d .
W15 W 0.64187(8) 0.03180(3) 0.89975(5) 0.0511(3) Uani 1 1 d .
W16 W 0.44335(8) 0.03786(3) 0.83129(5) 0.0485(3) Uani 1 1 d .
W17 W 0.41216(7) 0.10671(3) 0.94292(5) 0.0406(3) Uani 1 1 d .
W18 W 0.28264(8) 0.04533(3) 0.98396(5) 0.0502(3) Uani 1 1 d .
As1 As 1.93854(12) 0.99781(6) 0.53728(9) 0.0196(4) Uani 1 1 d .
As2 As 0.49349(15) 0.03016(7) 1.04834(10) 0.0310(5) Uani 1 1 d .
O1 O 1.6243(9) 0.9953(5) 0.5408(7) 0.040(4) Uani 1 1 d .
O2 O 1.7744(8) 0.9495(4) 0.5789(6) 0.022(3) Uani 1 1 d U
O3 O 1.7735(9) 1.0358(4) 0.5907(6) 0.028(3) Uani 1 1 d U
O4 O 1.7028(9) 1.0391(4) 0.4742(7) 0.033(4) Uani 1 1 d .
O5 O 1.7035(9) 0.9583(4) 0.4658(7) 0.034(4) Uani 1 1 d .
O6 O 1.8322(9) 0.9982(4) 0.4991(7) 0.028(3) Uani 1 1 d .
O7 O 1.8204(12) 0.9127(6) 0.6915(8) 0.059(5) Uani 1 1 d .
O8 O 1.9767(9) 0.9267(5) 0.6869(6) 0.037(4) Uani 1 1 d .
O9 O 1.8866(9) 0.9892(4) 0.6760(6) 0.029(3) Uiso 1 1 d .
O10 O 1.8701(9) 0.8884(5) 0.5943(7) 0.036(4) Uani 1 1 d .
O11 O 1.9434(9) 0.9543(4) 0.5815(6) 0.026(3) Uani 1 1 d .
O12 O 1.8221(10) 1.0609(5) 0.7103(7) 0.040(4) Uani 1 1 d .
O13 O 1.9777(9) 1.0522(5) 0.7017(6) 0.032(4) Uani 1 1 d .
O14 O 1.8679(10) 1.0959(5) 0.6171(7) 0.038(4) Uani 1 1 d .
O15 O 1.9423(8) 1.0353(4) 0.5919(6) 0.026(3) Uani 1 1 d .
O16 O 2.1479(11) 1.0633(5) 0.7203(8) 0.051(5) Uani 1 1 d .
O17 O 2.0292(10) 1.1009(4) 0.6269(7) 0.039(4) Uani 1 1 d .
O18 O 1.9999(9) 1.0910(4) 0.5118(6) 0.030(4) Uani 1 1 d .
O19 O 1.9231(10) 1.1563(4) 0.5542(7) 0.043(4) Uani 1 1 d .
O20 O 1.8411(9) 1.0849(4) 0.5007(7) 0.033(4) Uani 1 1 d .
O21 O 1.7350(10) 1.0862(4) 0.3828(7) 0.040(4) Uani 1 1 d .
O22 O 1.7510(10) 1.0041(5) 0.3877(7) 0.037(4) Uani 1 1 d .
O23 O 1.7336(10) 0.9211(5) 0.3650(7) 0.042(4) Uani 1 1 d .
O24 O 1.8824(9) 0.9594(4) 0.3996(7) 0.033(4) Uani 1 1 d .
O25 O 1.8417(9) 0.9132(5) 0.4797(6) 0.033(4) Uani 1 1 d .
O26 O 1.9241(9) 0.8386(5) 0.5159(8) 0.041(4) Uani 1 1 d .
O27 O 1.8547(11) 1.0834(5) 0.2990(7) 0.044(4) Uani 1 1 d .
O28 O 1.8841(8) 1.0486(4) 0.4117(7) 0.028(3) Uani 1 1 d .
O29 O 1.9729(8) 1.1119(5) 0.3959(7) 0.035(4) Uani 1 1 d .
O30 O 0.4341(14) 0.0564(6) 1.2611(9) 0.071(6) Uani 1 1 d .
O31 O 0.3650(11) 0.0040(5) 1.1711(8) 0.053(5) Uani 1 1 d .
O32 O 0.5274(12) -0.0002(6) 1.2227(7) 0.055(5) Uani 1 1 d .
O33 O 0.3824(13) 0.0790(6) 1.1415(9) 0.068(6) Uiso 1 1 d .
O34 O 0.5402(10) 0.0687(5) 1.1964(7) 0.040(4) Uani 1 1 d U
O35 O 0.4720(10) 0.0122(5) 1.1134(7) 0.042(4) Uani 1 1 d .
O36 O 0.3353(11) 0.1591(6) 1.1046(9) 0.060(5) Uani 1 1 d .
O37 O 0.4912(10) 0.1289(5) 1.1057(7) 0.039(4) Uiso 1 1 d .
O38 O 0.3868(11) 0.1406(4) 1.0012(8) 0.051(5) Uani 1 1 d .
O39 O 0.2780(10) 0.0909(5) 1.0356(8) 0.047(4) Uani 1 1 d .
O40 O 0.4154(10) 0.0676(4) 1.0243(7) 0.038(4) Uani 1 1 d .
O41 O 0.6226(13) 0.1492(6) 1.2044(10) 0.080(7) Uani 1 1 d .
O42 O 0.6898(11) 0.0785(6) 1.1753(9) 0.059(5) Uani 1 1 d .
O43 O 0.6344(9) 0.1340(4) 1.0873(8) 0.041(4) Uani 1 1 d .
O44 O 0.5776(10) 0.0621(5) 1.0802(7) 0.040(4) Uani 1 1 d .
O45 O 0.7986(12) 0.0176(6) 1.1618(9) 0.064(6) Uani 1 1 d .
O46 O 0.7270(10) 0.0726(6) 1.0710(8) 0.049(5) Uani 1 1 d .
O47 O 0.6847(12) 0.1345(5) 0.9867(9) 0.062(6) Uani 1 1 d .
O48 O 0.6192(10) 0.0560(5) 0.9655(8) 0.043(4) Uani 1 1 d .
O49 O 0.5212(10) 0.1152(5) 0.9813(7) 0.039 Uiso 1 1 d .
O50 O 0.5516(12) 0.0588(5) 0.8478(9) 0.058(5) Uani 1 1 d .
O51 O 0.3918(15) 0.0727(6) 0.7816(8) 0.073(7) Uani 1 1 d .
O52 O 0.3584(12) 0.0018(5) 0.8352(8) 0.053(5) Uani 1 1 d .
O53 O 0.4405(10) 0.0589(5) 0.9063(6) 0.037(4) Uani 1 1 d .
O54 O 0.3996(13) 0.1408(5) 0.8864(8) 0.059(5) Uani 1 1 d .
O55 O 0.3033(11) 0.0846(5) 0.9276(8) 0.054(5) Uani 1 1 d .
O56 O 0.1859(14) 0.0376(7) 0.9540(10) 0.077(6) Uiso 1 1 d .
O57 O 0.3227(10) 0.0054(4) 0.9408(7) 0.038(4) Uani 1 1 d .
O58 O 0.3021(11) 0.0109(5) 1.0492(8) 0.051(5) Uani 1 1 d .
O59 O 0.7218(13) 0.0613(6) 0.8925(10) 0.071(6) Uani 1 1 d .
O60 O 1.9330(10) 1.0088(4) 0.3273(7) 0.035(4) Uani 1 1 d .
N1 N 1.4828(12) 0.9472(7) 0.5385(10) 0.050(6) Uani 1 1 d .
N2 N 1.5120(13) 0.9608(7) 0.4325(9) 0.050(6) Uani 1 1 d .
N3 N 0.6885(14) 0.1909(6) 0.7634(10) 0.043(5) Uani 1 1 d .
N4 N 0.6183(12) 0.2415(6) 0.6736(11) 0.044(6) Uani 1 1 d .
N5 N 0.7127(13) 0.1769(6) 0.6372(11) 0.047(6) Uani 1 1 d .
N6 N 0.7668(11) 0.2507(6) 0.6306(9) 0.036(5) Uani 1 1 d .
N7 N 0.8564(11) 0.1982(5) 0.7372(9) 0.036(5) Uani 1 1 d .
N8 N 0.7847(15) 0.2640(6) 0.7663(9) 0.047(6) Uani 1 1 d .
N9 N 0.2362(11) 0.2743(6) 0.4198(9) 0.036(5) Uani 1 1 d .
N10 N 0.2832(12) 0.1967(7) 0.4273(10) 0.046(6) Uani 1 1 d .
N11 N 0.3958(13) 0.2551(6) 0.3928(9) 0.038(5) Uani 1 1 d .
N12 N 0.3280(12) 0.2009(6) 0.3063(10) 0.044(6) Uani 1 1 d .
N13 N 0.1554(11) 0.2179(5) 0.3133(9) 0.034(5) Uani 1 1 d .
N14 N 0.2398(11) 0.2814(5) 0.2926(8) 0.030(4) Uani 1 1 d .
C1 C 1.470(3) 0.9357(16) 0.588(2) 0.125(17) Uiso 1 1 d .
H1A H 1.4664 0.9573 0.6122 0.150 Uiso 1 1 calc R
C2 C 1.459(3) 0.8976(16) 0.614(2) 0.128(17) Uiso 1 1 d .
H2A H 1.4460 0.8944 0.6499 0.153 Uiso 1 1 calc R
C3 C 1.472(2) 0.8642(10) 0.5751(17) 0.082(11) Uani 1 1 d .
H3A H 1.4670 0.8375 0.5862 0.099 Uiso 1 1 calc R
C4 C 1.490(2) 0.8724(12) 0.5230(17) 0.077(10) Uiso 1 1 d .
C5 C 1.506(3) 0.8430(16) 0.485(2) 0.122(16) Uiso 1 1 d .
H5A H 1.5135 0.8169 0.5003 0.146 Uiso 1 1 calc R
C6 C 1.512(2) 0.8483(13) 0.430(2) 0.100(13) Uiso 1 1 d .
H6A H 1.5130 0.8256 0.4073 0.120 Uiso 1 1 calc R
C7 C 1.5169(18) 0.8876(12) 0.4046(19) 0.084(12) Uani 1 1 d .
C8 C 1.539(2) 0.8985(13) 0.3557(18) 0.092(12) Uiso 1 1 d .
H8A H 1.5542 0.8797 0.3314 0.111 Uiso 1 1 calc R
C9 C 1.537(2) 0.9360(12) 0.3452(19) 0.090 Uiso 1 1 d .
H9A H 1.5440 0.9439 0.3088 0.108 Uiso 1 1 calc R
C10 C 1.5270(18) 0.9645(10) 0.3805(14) 0.062 Uiso 1 1 d .
H10A H 1.5306 0.9907 0.3674 0.074 Uiso 1 1 calc R
C11 C 1.518(2) 0.9198(10) 0.4523(16) 0.072(9) Uani 1 1 d U
C12 C 1.4982(19) 0.9086(11) 0.5028(14) 0.070(10) Uani 1 1 d U
C13 C 0.732(2) 0.1689(7) 0.8123(15) 0.062(9) Uani 1 1 d .
H13A H 0.7874 0.1650 0.8213 0.075 Uiso 1 1 calc R
C14 C 0.683(3) 0.1524(10) 0.8484(14) 0.079(11) Uani 1 1 d .
H14A H 0.7102 0.1408 0.8845 0.095 Uiso 1 1 calc R
C15 C 0.606(2) 0.1524(9) 0.8350(15) 0.064(9) Uani 1 1 d .
H15A H 0.5795 0.1372 0.8572 0.077 Uiso 1 1 calc R
C16 C 0.5610(18) 0.1756(8) 0.7860(15) 0.054(8) Uani 1 1 d .
C17 C 0.4756(17) 0.1846(11) 0.7674(18) 0.075(11) Uani 1 1 d .
H17A H 0.4435 0.1743 0.7901 0.090 Uiso 1 1 calc R
C18 C 0.4400(19) 0.2065(11) 0.7201(15) 0.064(9) Uani 1 1 d .
H18A H 0.3837 0.2073 0.7070 0.077 Uiso 1 1 calc R
C19 C 0.4858(17) 0.2286(8) 0.6892(13) 0.048(7) Uani 1 1 d .
C20 C 0.4508(18) 0.2547(10) 0.6453(15) 0.060(9) Uani 1 1 d .
H20A H 0.3953 0.2594 0.6348 0.072 Uiso 1 1 calc R
C21 C 0.5011(19) 0.2748(8) 0.6161(12) 0.056(8) Uani 1 1 d .
H21A H 0.4789 0.2928 0.5855 0.067 Uiso 1 1 calc R
C22 C 0.5846(14) 0.2674(8) 0.6332(12) 0.041(6) Uani 1 1 d .
H22A H 0.6172 0.2818 0.6147 0.050 Uiso 1 1 calc R
C23 C 0.5690(15) 0.2228(7) 0.7021(11) 0.035(6) Uani 1 1 d .
C24 C 0.6113(17) 0.1948(6) 0.7536(13) 0.044(7) Uani 1 1 d .
C25 C 0.689(2) 0.1390(11) 0.6439(14) 0.076(10) Uani 1 1 d .
H25A H 0.6794 0.1326 0.6801 0.091 Uiso 1 1 calc R
C26 C 0.677(2) 0.1088(11) 0.6017(16) 0.078(9) Uani 1 1 d U
H26A H 0.6217 0.0987 0.5938 0.094 Uiso 1 1 calc R
H26B H 0.7135 0.0867 0.6168 0.094 Uiso 1 1 calc R
C27 C 0.6902(19) 0.1241(11) 0.5459(16) 0.076(9) Uani 1 1 d U
H27A H 0.6814 0.1067 0.5135 0.091 Uiso 1 1 calc R
C28 C 0.714(2) 0.1617(10) 0.5399(17) 0.071(10) Uani 1 1 d .
C29 C 0.7344(17) 0.1734(10) 0.4849(14) 0.055(8) Uani 1 1 d .
H29A H 0.7289 0.1552 0.4538 0.066 Uiso 1 1 calc R
C30 C 0.760(2) 0.2109(11) 0.4808(14) 0.073(11) Uani 1 1 d .
H30A H 0.7716 0.2189 0.4459 0.087 Uiso 1 1 calc R
C31 C 0.7718(15) 0.2397(8) 0.5296(11) 0.039(6) Uani 1 1 d U
C32 C 0.8019(17) 0.2790(11) 0.5319(14) 0.066(9) Uani 1 1 d .
H32A H 0.8181 0.2891 0.4999 0.080 Uiso 1 1 calc R
C33 C 0.8079(18) 0.3026(9) 0.5796(16) 0.062(9) Uani 1 1 d .
H33A H 0.8227 0.3295 0.5784 0.074 Uiso 1 1 calc R
C34 C 0.7929(16) 0.2878(8) 0.6294(14) 0.053(7) Uani 1 1 d .
H34A H 0.8011 0.3041 0.6630 0.064 Uiso 1 1 calc R
C35 C 0.7553(14) 0.2250(8) 0.5816(11) 0.039(6) Uani 1 1 d .
C36 C 0.7249(15) 0.1849(8) 0.5870(12) 0.040(6) Uani 1 1 d U
C37 C 0.8850(18) 0.1651(8) 0.7194(13) 0.052(7) Uani 1 1 d .
H37A H 0.8555 0.1503 0.6869 0.062 Uiso 1 1 calc R
C38 C 0.9679(17) 0.1530(9) 0.7547(15) 0.067(9) Uani 1 1 d .
H38A H 0.9923 0.1306 0.7431 0.080 Uiso 1 1 calc R
C39 C 1.008(2) 0.1739(10) 0.8029(19) 0.086(12) Uani 1 1 d .
H39A H 1.0604 0.1661 0.8232 0.103 Uiso 1 1 calc R
C40 C 0.9748(17) 0.2058(8) 0.8227(15) 0.056(8) Uani 1 1 d .
C41 C 1.010(2) 0.2305(12) 0.8696(15) 0.080(11) Uani 1 1 d .
H41A H 1.0622 0.2238 0.8925 0.096 Uiso 1 1 calc R
C42 C 0.976(2) 0.2642(11) 0.8853(15) 0.086(12) Uani 1 1 d .
H42A H 1.0025 0.2787 0.9189 0.103 Uiso 1 1 calc R
C43 C 0.8973(18) 0.2772(8) 0.8501(13) 0.052(7) Uani 1 1 d .
C44 C 0.8572(19) 0.3116(7) 0.8597(15) 0.057(9) Uani 1 1 d .
H44A H 0.8822 0.3276 0.8922 0.068 Uiso 1 1 calc R
C45 C 0.7875(17) 0.3230(8) 0.8266(14) 0.053(8) Uani 1 1 d .
H45A H 0.7608 0.3460 0.8340 0.063 Uiso 1 1 calc R
C46 C 0.7577(15) 0.2984(8) 0.7810(11) 0.040(6) Uani 1 1 d .
H46A H 0.7093 0.3071 0.7550 0.048 Uiso 1 1 calc R
C47 C 0.8633(13) 0.2538(7) 0.8023(11) 0.031(5) Uani 1 1 d .
C48 C 0.8924(13) 0.2191(6) 0.7846(11) 0.030(5) Uani 1 1 d .
C49 C 0.2149(13) 0.3136(9) 0.4159(12) 0.046(7) Uani 1 1 d .
H49A H 0.2195 0.3283 0.3831 0.056 Uiso 1 1 calc R
C50 C 0.1875(17) 0.3323(10) 0.4568(15) 0.065(9) Uani 1 1 d .
H50A H 0.1692 0.3588 0.4510 0.078 Uiso 1 1 calc R
C51 C 0.1867(16) 0.3116(11) 0.5085(14) 0.064(9) Uani 1 1 d .
H51A H 0.1696 0.3253 0.5375 0.077 Uiso 1 1 calc R
C52 C 0.2093(17) 0.2727(9) 0.5184(13) 0.052(7) Uani 1 1 d U
C53 C 0.209(2) 0.2491(11) 0.5664(16) 0.076(9) Uani 1 1 d U
H53A H 0.1915 0.2599 0.5972 0.091 Uiso 1 1 calc R
C54 C 0.231(2) 0.2161(11) 0.5694(16) 0.073(9) Uiso 1 1 d .
H54A H 0.2275 0.2022 0.6031 0.088 Uiso 1 1 calc R
C55 C 0.2661(18) 0.1910(9) 0.5261(14) 0.057(8) Uani 1 1 d U
C56 C 0.291(3) 0.1529(13) 0.527(2) 0.106(14) Uiso 1 1 d .
H56A H 0.2922 0.1372 0.5606 0.127 Uiso 1 1 calc R
C57 C 0.316(2) 0.1356(13) 0.4809(19) 0.097(12) Uiso 1 1 d .
H57A H 0.3382 0.1099 0.4838 0.117 Uiso 1 1 calc R
C58 C 0.306(2) 0.1584(10) 0.4316(16) 0.081(11) Uani 1 1 d .
H58A H 0.3157 0.1463 0.3984 0.097 Uiso 1 1 calc R
C59 C 0.2597(13) 0.2150(10) 0.4756(11) 0.047(7) Uani 1 1 d .
C60 C 0.2344(18) 0.2543(8) 0.4679(12) 0.053(8) Uani 1 1 d .
C61 C 0.4279(14) 0.2785(7) 0.4372(11) 0.033(6) Uani 1 1 d .
H61A H 0.3945 0.2898 0.4581 0.039 Uiso 1 1 calc R
C62 C 0.5133(13) 0.2881(7) 0.4560(11) 0.033(6) Uani 1 1 d .
H62A H 0.5349 0.3055 0.4876 0.040 Uiso 1 1 calc R
C63 C 0.5599(17) 0.2704(8) 0.4254(13) 0.055(8) Uani 1 1 d .
H63A H 0.6149 0.2764 0.4352 0.066 Uiso 1 1 calc R
C64 C 0.5276(15) 0.2436(7) 0.3799(11) 0.037(6) Uani 1 1 d .
C65 C 0.5766(15) 0.2236(8) 0.3449(12) 0.043(6) Uani 1 1 d .
H65A H 0.6313 0.2298 0.3524 0.052 Uiso 1 1 calc R
C66 C 0.5430(17) 0.1970(10) 0.3031(13) 0.059(8) Uani 1 1 d .
H66A H 0.5760 0.1833 0.2841 0.070 Uiso 1 1 calc R
C67 C 0.462(2) 0.1890(8) 0.2867(12) 0.056(8) Uani 1 1 d .
C68 C 0.421(2) 0.1624(9) 0.2459(15) 0.069(9) Uani 1 1 d .
H68A H 0.4507 0.1494 0.2235 0.083 Uiso 1 1 calc R
C69 C 0.340(2) 0.1523(10) 0.233(2) 0.096(14) Uani 1 1 d .
H69A H 0.3354 0.1241 0.2430 0.115 Uiso 1 1 calc R
H69B H 0.3149 0.1555 0.1911 0.115 Uiso 1 1 calc R
C70 C 0.2932(16) 0.1763(7) 0.2655(15) 0.056(9) Uani 1 1 d .
H70A H 0.2373 0.1734 0.2557 0.067 Uiso 1 1 calc R
C71 C 0.4095(14) 0.2100(7) 0.3190(11) 0.037(6) Uani 1 1 d .
C72 C 0.4414(12) 0.2368(7) 0.3633(9) 0.026(5) Uani 1 1 d .
C73 C 0.1173(14) 0.1866(7) 0.3240(14) 0.048(8) Uani 1 1 d .
H73A H 0.1397 0.1710 0.3576 0.058 Uiso 1 1 calc R
C74 C 0.0422(17) 0.1759(8) 0.2852(14) 0.054(8) Uani 1 1 d .
H74A H 0.0173 0.1527 0.2942 0.065 Uiso 1 1 calc R
C75 C 0.0045(15) 0.1957(8) 0.2374(15) 0.059(9) Uani 1 1 d .
H75A H -0.0464 0.1876 0.2144 0.071 Uiso 1 1 calc R
C76 C 0.0462(19) 0.2320(8) 0.2206(14) 0.061(8) Uani 1 1 d .
C77 C 0.0148(17) 0.2570(8) 0.1747(13) 0.049(7) Uani 1 1 d U
H77A H -0.0360 0.2517 0.1490 0.059 Uiso 1 1 calc R
C78 C 0.0566(17) 0.2899(8) 0.1653(13) 0.054(8) Uani 1 1 d .
H78A H 0.0339 0.3059 0.1322 0.064 Uiso 1 1 calc R
C79 C 0.1331(14) 0.3013(7) 0.2034(11) 0.034(6) Uani 1 1 d .
C80 C 0.1745(16) 0.3351(8) 0.1956(13) 0.046(7) Uani 1 1 d .
H80A H 0.1546 0.3519 0.1630 0.056 Uiso 1 1 calc R
C81 C 0.2450(19) 0.3434(8) 0.2365(13) 0.051(8) Uani 1 1 d .
H81A H 0.2712 0.3677 0.2349 0.062 Uiso 1 1 calc R
C82 C 0.2789(14) 0.3152(7) 0.2817(10) 0.031(5) Uani 1 1 d .
H82A H 0.3312 0.3199 0.3055 0.038 Uiso 1 1 calc R
C83 C 0.1670(12) 0.2759(6) 0.2529(10) 0.026(5) Uani 1 1 d .
C84 C 0.1207(13) 0.2405(7) 0.2621(10) 0.031(5) Uani 1 1 d .
O1W O 0.7444(14) 0.0122(7) 1.2733(11) 0.079(7) Uiso 1 1 d .
O2W O 0.9746(9) 1.0176(4) 0.2141(7) 0.030(4) Uani 1 1 d .
O3W O 1.1603(15) 0.8758(7) 0.8085(11) 0.089(8) Uani 1 1 d .
O4W O 0.6935(8) 0.0379(4) 1.2767(6) 0.024(3) Uiso 1 1 d .
O5W O 0.1672(15) 0.0989(9) 0.8312(10) 0.101(9) Uani 1 1 d .
O6W O 0.5853(19) 0.1031(8) 1.0106(13) 0.087(9) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
As As 0.0499 2.0058 '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
N1 Ni1 N1 179.998(6) . 3_876
N1 Ni1 O1 90.6(7) . 3_876
N1 Ni1 O1 89.4(7) 3_876 3_876
N1 Ni1 O1 89.4(7) . .
N1 Ni1 O1 90.6(7) 3_876 .
O1 Ni1 O1 179.997(2) 3_876 .
N1 Ni1 N2 98.2(9) . 3_876
N1 Ni1 N2 81.8(9) 3_876 3_876
O1 Ni1 N2 89.8(8) 3_876 3_876
O1 Ni1 N2 90.2(8) . 3_876
N1 Ni1 N2 81.8(9) . .
N1 Ni1 N2 98.2(9) 3_876 .
O1 Ni1 N2 90.2(8) 3_876 .
O1 Ni1 N2 89.8(8) . .
N2 Ni1 N2 179.999(6) 3_876 .
N5 Ni2 N4 91.2(8) . .
N5 Ni2 N8 169.9(9) . .
N4 Ni2 N8 98.3(8) . .
N5 Ni2 N6 79.1(9) . .
N4 Ni2 N6 91.7(8) . .
N8 Ni2 N6 97.0(8) . .
N5 Ni2 N7 91.6(8) . .
N4 Ni2 N7 174.0(9) . .
N8 Ni2 N7 79.3(8) . .
N6 Ni2 N7 94.0(7) . .
N5 Ni2 N3 97.5(9) . .
N4 Ni2 N3 79.6(9) . .
N8 Ni2 N3 87.7(8) . .
N6 Ni2 N3 170.7(8) . .
N7 Ni2 N3 94.8(8) . .
N14 Ni3 N10 168.3(8) . .
N14 Ni3 N9 92.7(7) . .
N10 Ni3 N9 79.7(9) . .
N14 Ni3 N11 98.3(7) . .
N10 Ni3 N11 91.1(7) . .
N9 Ni3 N11 92.9(8) . .
N14 Ni3 N13 79.6(7) . .
N10 Ni3 N13 92.1(8) . .
N9 Ni3 N13 95.5(7) . .
N11 Ni3 N13 171.5(8) . .
N14 Ni3 N12 92.8(8) . .
N10 Ni3 N12 95.8(9) . .
N9 Ni3 N12 171.1(8) . .
N11 Ni3 N12 79.5(8) . .
N13 Ni3 N12 92.3(7) . .
O1 W1 O5 99.9(7) . .
O1 W1 O4 97.1(7) . .
O5 W1 O4 89.6(7) . .
O1 W1 O2 102.9(6) . .
O5 W1 O2 84.6(6) . .
O4 W1 O2 159.9(6) . .
O1 W1 O3 99.2(7) . .
O5 W1 O3 160.9(6) . .
O4 W1 O3 86.2(6) . .
O2 W1 O3 93.1(6) . .
O1 W1 O6 169.9(7) . .
O5 W1 O6 74.3(6) . .
O4 W1 O6 74.9(6) . .
O2 W1 O6 85.0(5) . .
O3 W1 O6 86.5(5) . .
O7 W2 O8 99.6(8) . .
O7 W2 O10 99.6(8) . .
O8 W2 O10 91.4(7) . .
O7 W2 O2 101.5(8) . .
O8 W2 O2 158.8(6) . .
O10 W2 O2 84.0(6) . .
O7 W2 O9 101.1(8) . .
O8 W2 O9 82.5(7) . .
O10 W2 O9 159.1(6) . .
O2 W2 O9 94.4(6) . .
O7 W2 O11 170.6(8) . .
O8 W2 O11 73.5(6) . .
O10 W2 O11 74.5(6) . .
O2 W2 O11 85.4(5) . .
O9 W2 O11 84.5(5) . .
O12 W3 O14 99.8(7) . .
O12 W3 O13 98.7(7) . .
O14 W3 O13 92.1(7) . .
O12 W3 O3 100.8(7) . .
O14 W3 O3 82.7(7) . .
O13 W3 O3 160.4(6) . .
O12 W3 O9 101.2(7) . .
O14 W3 O9 158.9(6) . .
O13 W3 O9 84.2(6) . .
O3 W3 O9 93.8(6) . .
O12 W3 O15 170.1(7) . .
O14 W3 O15 74.1(5) . .
O13 W3 O15 74.1(5) . .
O3 W3 O15 86.4(5) . .
O9 W3 O15 85.0(5) . .
O16 W4 O60 101.2(7) . 3_976
O16 W4 O24 100.0(8) . 3_976
O60 W4 O24 88.6(6) 3_976 3_976
O16 W4 O17 99.5(7) . .
O60 W4 O17 159.3(6) 3_976 .
O24 W4 O17 88.1(6) 3_976 .
O16 W4 O13 99.5(8) . .
O60 W4 O13 89.4(7) 3_976 .
O24 W4 O13 160.4(6) 3_976 .
O17 W4 O13 86.9(7) . .
O16 W4 O15 170.1(7) . .
O60 W4 O15 83.9(6) 3_976 .
O24 W4 O15 88.6(6) 3_976 .
O17 W4 O15 75.6(6) . .
O13 W4 O15 71.8(5) . .
O19 W5 O20 103.2(7) . .
O19 W5 O18 102.8(7) . .
O20 W5 O18 88.7(6) . .
O19 W5 O17 100.0(7) . .
O20 W5 O17 156.9(6) . .
O18 W5 O17 86.0(7) . .
O19 W5 O14 99.1(8) . .
O20 W5 O14 87.2(7) . .
O18 W5 O14 158.1(6) . .
O17 W5 O14 89.3(7) . .
O19 W5 O15 168.2(7) . .
O20 W5 O15 82.9(5) . .
O18 W5 O15 87.3(5) . .
O17 W5 O15 74.4(5) . .
O14 W5 O15 70.9(6) . .
O21 W6 O20 104.9(7) . .
O21 W6 O28 99.7(8) . .
O20 W6 O28 89.7(6) . .
O21 W6 O22 96.6(7) . .
O20 W6 O22 158.5(6) . .
O28 W6 O22 86.7(6) . .
O21 W6 O4 100.5(8) . .
O20 W6 O4 90.5(7) . .
O28 W6 O4 159.1(6) . .
O22 W6 O4 85.6(7) . .
O21 W6 O6 167.7(6) . .
O20 W6 O6 84.8(6) . .
O28 W6 O6 87.8(6) . .
O22 W6 O6 73.9(6) . .
O4 W6 O6 71.4(6) . .
O23 W7 O24 99.8(8) . .
O23 W7 O25 102.4(7) . .
O24 W7 O25 89.0(6) . .
O23 W7 O22 99.5(7) . .
O24 W7 O22 87.1(6) . .
O25 W7 O22 158.1(6) . .
O23 W7 O5 100.2(7) . .
O24 W7 O5 159.6(6) . .
O25 W7 O5 90.3(7) . .
O22 W7 O5 86.0(7) . .
O23 W7 O6 168.9(6) . .
O24 W7 O6 89.1(6) . .
O25 W7 O6 84.2(6) . .
O22 W7 O6 74.2(6) . .
O5 W7 O6 70.5(5) . .
O26 W8 O25 103.8(7) . .
O26 W8 O18 101.5(7) . 3_976
O25 W8 O18 89.0(6) . 3_976
O26 W8 O29 100.4(7) . 3_976
O25 W8 O29 155.7(6) . 3_976
O18 W8 O29 88.7(6) 3_976 3_976
O26 W8 O10 98.4(7) . .
O25 W8 O10 89.3(7) . .
O18 W8 O10 159.8(6) 3_976 .
O29 W8 O10 84.7(6) 3_976 .
O26 W8 O11 167.9(7) . .
O25 W8 O11 83.3(6) . .
O18 W8 O11 88.2(5) 3_976 .
O29 W8 O11 72.5(6) 3_976 .
O10 W8 O11 71.7(5) . .
O27 W9 O60 101.6(7) . .
O27 W9 O29 98.9(7) . .
O60 W9 O29 159.5(7) . .
O27 W9 O28 100.2(7) . .
O60 W9 O28 89.6(6) . .
O29 W9 O28 88.4(6) . .
O27 W9 O8 100.3(7) . 3_976
O60 W9 O8 88.7(7) . 3_976
O29 W9 O8 86.0(7) . 3_976
O28 W9 O8 159.3(6) . 3_976
O27 W9 O11 170.7(6) . 3_976
O60 W9 O11 84.2(6) . 3_976
O29 W9 O11 75.3(6) . 3_976
O28 W9 O11 87.0(5) . 3_976
O8 W9 O11 72.3(5) 3_976 3_976
O30 W10 O34 101.9(9) . .
O30 W10 O33 101.4(9) . .
O34 W10 O33 94.5(8) . .
O30 W10 O31 97.7(9) . .
O34 W10 O31 159.4(8) . .
O33 W10 O31 87.3(9) . .
O30 W10 O32 98.9(9) . .
O34 W10 O32 80.7(8) . .
O33 W10 O32 159.7(8) . .
O31 W10 O32 90.4(9) . .
O30 W10 O35 169.2(8) . .
O34 W10 O35 83.9(7) . .
O33 W10 O35 87.0(7) . .
O31 W10 O35 75.8(7) . .
O32 W10 O35 72.9(6) . .
O36 W11 O37 102.9(8) . .
O36 W11 O39 99.7(8) . .
O37 W11 O39 157.3(7) . .
O36 W11 O38 103.1(8) . .
O37 W11 O38 85.8(7) . .
O39 W11 O38 91.3(7) . .
O36 W11 O33 98.8(9) . .
O37 W11 O33 90.0(8) . .
O39 W11 O33 84.4(8) . .
O38 W11 O33 158.2(8) . .
O36 W11 O40 171.2(7) . .
O37 W11 O40 83.9(6) . .
O39 W11 O40 73.8(7) . .
O38 W11 O40 71.5(6) . .
O33 W11 O40 86.8(7) . .
O41 W12 O42 100.3(9) . .
O41 W12 O37 101.3(9) . .
O42 W12 O37 158.3(7) . .
O41 W12 O43 100.5(10) . .
O42 W12 O43 90.0(8) . .
O37 W12 O43 84.5(7) . .
O41 W12 O34 101.9(10) . .
O42 W12 O34 87.1(8) . .
O37 W12 O34 90.0(7) . .
O43 W12 O34 157.6(6) . .
O41 W12 O44 172.1(9) . .
O42 W12 O44 75.0(7) . .
O37 W12 O44 83.3(6) . .
O43 W12 O44 73.4(6) . .
O34 W12 O44 84.4(6) . .
O45 W13 O57 102.3(8) . 3_657
O45 W13 O52 99.2(9) . 3_657
O57 W13 O52 90.3(7) 3_657 3_657
O45 W13 O46 98.9(9) . .
O57 W13 O46 89.5(7) 3_657 .
O52 W13 O46 161.5(7) 3_657 .
O45 W13 O42 97.4(8) . .
O57 W13 O42 160.2(7) 3_657 .
O52 W13 O42 88.9(8) 3_657 .
O46 W13 O42 85.0(8) . .
O45 W13 O44 168.5(8) . .
O57 W13 O44 88.1(6) 3_657 .
O52 W13 O44 85.4(7) 3_657 .
O46 W13 O44 76.2(6) . .
O42 W13 O44 72.1(6) . .
O6W W14 O47 118(2) . .
O6W W14 O43 87(2) . .
O47 W14 O43 98.8(8) . .
O6W W14 O46 141(2) . .
O47 W14 O46 100.5(8) . .
O43 W14 O46 88.0(7) . .
O6W W14 O48 84(2) . .
O47 W14 O48 101.1(8) . .
O43 W14 O48 160.0(7) . .
O46 W14 O48 87.3(7) . .
O6W W14 O49 16(2) . .
O47 W14 O49 102.1(8) . .
O43 W14 O49 91.2(7) . .
O46 W14 O49 157.2(7) . .
O48 W14 O49 85.7(7) . .
O6W W14 O44 66(2) . .
O47 W14 O44 171.3(8) . .
O43 W14 O44 73.4(6) . .
O46 W14 O44 75.7(7) . .
O48 W14 O44 86.6(6) . .
O49 W14 O44 82.2(6) . .
O59 W15 O48 101.0(9) . .
O59 W15 O50 101.5(9) . .
O48 W15 O50 90.3(8) . .
O59 W15 O58 101.6(9) . 3_657
O48 W15 O58 89.2(7) . 3_657
O50 W15 O58 156.5(8) . 3_657
O59 W15 O31 96.8(9) . 3_657
O48 W15 O31 162.1(7) . 3_657
O50 W15 O31 84.3(8) . 3_657
O58 W15 O31 89.1(8) 3_657 3_657
O59 W15 O35 167.0(9) . 3_657
O48 W15 O35 91.0(7) . 3_657
O50 W15 O35 73.3(7) . 3_657
O58 W15 O35 83.3(7) 3_657 3_657
O31 W15 O35 71.1(6) 3_657 3_657
O51 W16 O53 103.9(8) . .
O51 W16 O52 101.4(10) . .
O53 W16 O52 88.3(7) . .
O51 W16 O50 100.6(10) . .
O53 W16 O50 87.3(8) . .
O52 W16 O50 158.0(8) . .
O51 W16 O32 99.8(8) . 3_657
O53 W16 O32 156.2(7) . 3_657
O52 W16 O32 88.2(8) . 3_657
O50 W16 O32 87.3(8) . 3_657
O51 W16 O35 169.2(8) . 3_657
O53 W16 O35 85.4(6) . 3_657
O52 W16 O35 84.0(7) . 3_657
O50 W16 O35 74.2(7) . 3_657
O32 W16 O35 70.9(6) 3_657 3_657
O54 W17 O49 99.7(9) . .
O54 W17 O38 99.2(8) . .
O49 W17 O38 88.0(7) . .
O54 W17 O53 101.1(8) . .
O49 W17 O53 89.7(7) . .
O38 W17 O53 159.7(7) . .
O54 W17 O55 101.3(9) . .
O49 W17 O55 158.9(7) . .
O38 W17 O55 87.4(7) . .
O53 W17 O55 87.5(7) . .
O54 W17 O40 170.7(8) . .
O49 W17 O40 83.9(6) . .
O38 W17 O40 72.3(6) . .
O53 W17 O40 87.4(6) . .
O55 W17 O40 75.0(7) . .
O56 W18 O58 100.7(10) . .
O56 W18 O57 97.9(9) . .
O58 W18 O57 90.0(7) . .
O56 W18 O39 100.2(9) . .
O58 W18 O39 89.7(7) . .
O57 W18 O39 161.7(7) . .
O56 W18 O55 99.7(9) . .
O58 W18 O55 159.6(8) . .
O57 W18 O55 86.8(7) . .
O39 W18 O55 87.1(7) . .
O56 W18 O40 170.6(9) . .
O58 W18 O40 85.9(7) . .
O57 W18 O40 88.7(6) . .
O39 W18 O40 73.0(6) . .
O55 W18 O40 73.9(6) . .
O11 As1 O15 99.4(6) . .
O11 As1 O6 100.0(6) . .
O15 As1 O6 100.5(6) . .
O35 As2 O44 100.2(8) . .
O35 As2 O40 100.7(7) . .
O44 As2 O40 99.7(7) . .
W1 O1 Ni1 145.4(9) . .
W2 O2 W1 144.1(7) . .
W3 O3 W1 144.0(8) . .
W1 O4 W6 119.5(8) . .
W1 O5 W7 120.5(7) . .
As1 O6 W1 133.3(8) . .
As1 O6 W7 117.4(6) . .
W1 O6 W7 94.6(5) . .
As1 O6 W6 116.0(6) . .
W1 O6 W6 94.2(5) . .
W7 O6 W6 91.9(5) . .
W2 O8 W9 120.3(7) . 3_976
W3 O9 W2 143.9(8) . .
W2 O10 W8 121.7(8) . .
As1 O11 W9 119.8(7) . 3_976
As1 O11 W2 131.4(7) . .
W9 O11 W2 93.7(5) 3_976 .
As1 O11 W8 118.8(6) . .
W9 O11 W8 91.2(5) 3_976 .
W2 O11 W8 92.1(5) . .
W3 O13 W4 119.9(7) . .
W3 O14 W5 122.3(8) . .
As1 O15 W3 132.6(7) . .
As1 O15 W4 118.8(7) . .
W3 O15 W4 94.1(5) . .
As1 O15 W5 118.3(7) . .
W3 O15 W5 92.4(5) . .
W4 O15 W5 90.6(5) . .
W5 O17 W4 119.2(7) . .
W5 O18 W8 146.8(8) . 3_976
W6 O20 W5 156.1(8) . .
W7 O22 W6 119.5(8) . .
W7 O24 W4 145.6(9) . 3_976
W8 O25 W7 156.5(9) . .
W6 O28 W9 144.0(8) . .
W9 O29 W8 120.4(8) . 3_976
W10 O31 W15 119.7(9) . 3_657
W10 O32 W16 121.8(9) . 3_657
W10 O33 W11 144.9(11) . .
W10 O34 W12 145.6(9) . .
As2 O35 W10 134.0(9) . .
As2 O35 W16 118.0(7) . 3_657
W10 O35 W16 94.1(6) . 3_657
As2 O35 W15 117.0(8) . 3_657
W10 O35 W15 93.4(6) . 3_657
W16 O35 W15 90.0(6) 3_657 3_657
W12 O37 W11 149.3(9) . .
W17 O38 W11 121.9(8) . .
W11 O39 W18 120.1(9) . .
As2 O40 W17 119.6(8) . .
As2 O40 W11 130.6(8) . .
W17 O40 W11 94.2(5) . .
As2 O40 W18 117.9(7) . .
W17 O40 W18 92.7(6) . .
W11 O40 W18 93.1(6) . .
W12 O42 W13 119.1(9) . .
W14 O43 W12 120.5(8) . .
As2 O44 W12 131.2(9) . .
As2 O44 W13 117.3(8) . .
W12 O44 W13 93.9(6) . .
As2 O44 W14 121.0(8) . .
W12 O44 W14 92.6(5) . .
W13 O44 W14 91.1(6) . .
W14 O46 W13 116.6(8) . .
W15 O48 W14 147.6(10) . .
O6W O49 W17 150.7(19) . .
O6W O49 W14 11.1(14) . .
W17 O49 W14 158.7(9) . .
W15 O50 W16 122.0(9) . .
W16 O52 W13 153.7(10) . 3_657
W16 O53 W17 141.8(8) . .
W17 O55 W18 118.1(8) . .
W13 O57 W18 147.0(10) 3_657 .
W18 O58 W15 154.7(11) . 3_657
W9 O60 W4 155.3(9) . 3_976
C1 N1 C12 109(3) . .
C1 N1 Ni1 137(3) . .
C12 N1 Ni1 113.2(17) . .
C10 N2 C11 112(3) . .
C10 N2 Ni1 136(2) . .
C11 N2 Ni1 111.0(18) . .
C24 N3 C13 119(2) . .
C24 N3 Ni2 114.7(17) . .
C13 N3 Ni2 126.1(19) . .
C22 N4 C23 117(2) . .
C22 N4 Ni2 130.4(18) . .
C23 N4 Ni2 112.9(18) . .
C36 N5 C25 116(2) . .
C36 N5 Ni2 118.0(17) . .
C25 N5 Ni2 126(2) . .
C34 N6 C35 122(2) . .
C34 N6 Ni2 128.2(18) . .
C35 N6 Ni2 110.2(16) . .
C48 N7 C37 125(2) . .
C48 N7 Ni2 109.4(14) . .
C37 N7 Ni2 124.7(18) . .
C46 N8 C47 113(2) . .
C46 N8 Ni2 134.1(19) . .
C47 N8 Ni2 112.5(15) . .
C60 N9 C49 118(2) . .
C60 N9 Ni3 112.8(18) . .
C49 N9 Ni3 128.9(17) . .
C58 N10 C59 119(3) . .
C58 N10 Ni3 131(2) . .
C59 N10 Ni3 110.2(17) . .
C61 N11 C72 121(2) . .
C61 N11 Ni3 128.6(17) . .
C72 N11 Ni3 110.7(15) . .
C70 N12 C71 123(2) . .
C70 N12 Ni3 127.8(18) . .
C71 N12 Ni3 109.4(15) . .
C73 N13 C84 119(2) . .
C73 N13 Ni3 128.8(18) . .
C84 N13 Ni3 112.2(14) . .
C83 N14 C82 113.1(18) . .
C83 N14 Ni3 115.7(13) . .
C82 N14 Ni3 131.2(15) . .
N1 C1 C2 136(5) . .
N1 C1 H1A 112.0 . .
C2 C1 H1A 112.0 . .
C1 C2 C3 109(5) . .
C1 C2 H2A 125.4 . .
C3 C2 H2A 125.4 . .
C4 C3 C2 120(4) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C12 C4 C3 125(4) . .
C12 C4 C5 111(4) . .
C3 C4 C5 124(4) . .
C6 C5 C4 127(5) . .
C6 C5 H5A 116.6 . .
C4 C5 H5A 116.6 . .
C5 C6 C7 123(5) . .
C5 C6 H6A 118.3 . .
C7 C6 H6A 118.3 . .
C8 C7 C6 131(4) . .
C8 C7 C11 119(3) . .
C6 C7 C11 108(3) . .
C9 C8 C7 116(4) . .
C9 C8 H8A 122.2 . .
C7 C8 H8A 122.2 . .
C8 C9 C10 126(4) . .
C8 C9 H9A 116.9 . .
C10 C9 H9A 116.9 . .
C9 C10 N2 128(3) . .
C9 C10 H10A 116.0 . .
N2 C10 H10A 116.0 . .
C12 C11 N2 122(3) . .
C12 C11 C7 119(3) . .
N2 C11 C7 116(3) . .
C4 C12 C11 129(4) . .
C4 C12 N1 120(3) . .
C11 C12 N1 111(3) . .
N3 C13 C14 115(3) . .
N3 C13 H13A 122.7 . .
C14 C13 H13A 122.7 . .
C15 C14 C13 126(3) . .
C15 C14 H14A 117.1 . .
C13 C14 H14A 117.1 . .
C14 C15 C16 120(3) . .
C14 C15 H15A 120.1 . .
C16 C15 H15A 120.1 . .
C15 C16 C17 130(3) . .
C15 C16 C24 113(3) . .
C17 C16 C24 117(3) . .
C18 C17 C16 124(3) . .
C18 C17 H17A 117.9 . .
C16 C17 H17A 117.9 . .
C17 C18 C19 121(3) . .
C17 C18 H18A 119.4 . .
C19 C18 H18A 119.4 . .
C20 C19 C23 118(3) . .
C20 C19 C18 122(3) . .
C23 C19 C18 120(3) . .
C19 C20 C21 118(3) . .
C19 C20 H20A 121.0 . .
C21 C20 H20A 121.0 . .
C22 C21 C20 120(3) . .
C22 C21 H21A 120.1 . .
C20 C21 H21A 120.1 . .
N4 C22 C21 123(3) . .
N4 C22 H22A 118.5 . .
C21 C22 H22A 118.5 . .
N4 C23 C19 125(2) . .
N4 C23 C24 116(2) . .
C19 C23 C24 119(2) . .
N3 C24 C16 127(3) . .
N3 C24 C23 116(2) . .
C16 C24 C23 117(2) . .
N5 C25 C26 126(3) . .
N5 C25 H25A 117.1 . .
C26 C25 H25A 117.1 . .
C25 C26 C27 111(3) . .
C25 C26 H26A 109.5 . .
C27 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
C28 C27 C26 123(3) . .
C28 C27 H27A 118.5 . .
C26 C27 H27A 118.5 . .
C36 C28 C27 116(4) . .
C36 C28 C29 125(3) . .
C27 C28 C29 120(3) . .
C30 C29 C28 118(3) . .
C30 C29 H29A 120.9 . .
C28 C29 H29A 120.9 . .
C29 C30 C31 122(3) . .
C29 C30 H30A 119.0 . .
C31 C30 H30A 119.0 . .
C32 C31 C35 117(2) . .
C32 C31 C30 128(3) . .
C35 C31 C30 116(3) . .
C33 C32 C31 121(3) . .
C33 C32 H32A 119.4 . .
C31 C32 H32A 119.4 . .
C32 C33 C34 121(3) . .
C32 C33 H33A 119.4 . .
C34 C33 H33A 119.4 . .
N6 C34 C33 120(3) . .
N6 C34 H34A 119.8 . .
C33 C34 H34A 119.8 . .
N6 C35 C31 119(2) . .
N6 C35 C36 117(2) . .
C31 C35 C36 124(2) . .
N5 C36 C28 129(3) . .
N5 C36 C35 115(2) . .
C28 C36 C35 116(3) . .
N7 C37 C38 116(3) . .
N7 C37 H37A 122.2 . .
C38 C37 H37A 122.2 . .
C39 C38 C37 121(3) . .
C39 C38 H38A 119.4 . .
C37 C38 H38A 119.4 . .
C38 C39 C40 122(4) . .
C38 C39 H39A 119.1 . .
C40 C39 H39A 119.1 . .
C39 C40 C41 127(3) . .
C39 C40 C48 116(3) . .
C41 C40 C48 116(2) . .
C42 C41 C40 125(3) . .
C42 C41 H41A 117.5 . .
C40 C41 H41A 117.5 . .
C41 C42 C43 120(3) . .
C41 C42 H42A 119.9 . .
C43 C42 H42A 119.9 . .
C47 C43 C44 119(3) . .
C47 C43 C42 115(3) . .
C44 C43 C42 126(3) . .
C45 C44 C43 125(3) . .
C45 C44 H44A 117.7 . .
C43 C44 H44A 117.7 . .
C44 C45 C46 113(3) . .
C44 C45 H45A 123.6 . .
C46 C45 H45A 123.6 . .
N8 C46 C45 131(3) . .
N8 C46 H46A 114.4 . .
C45 C46 H46A 114.4 . .
C43 C47 C48 129(2) . .
C43 C47 N8 118(2) . .
C48 C47 N8 113(2) . .
N7 C48 C47 125(2) . .
N7 C48 C40 119(2) . .
C47 C48 C40 115(2) . .
C50 C49 N9 123(3) . .
C50 C49 H49A 118.6 . .
N9 C49 H49A 118.6 . .
C49 C50 C51 119(3) . .
C49 C50 H50A 120.5 . .
C51 C50 H50A 120.5 . .
C52 C51 C50 123(3) . .
C52 C51 H51A 118.4 . .
C50 C51 H51A 118.4 . .
C51 C52 C53 128(3) . .
C51 C52 C60 113(3) . .
C53 C52 C60 119(3) . .
C54 C53 C52 121(4) . .
C54 C53 H53A 119.4 . .
C52 C53 H53A 119.4 . .
C53 C54 C55 130(4) . .
C53 C54 H54A 114.8 . .
C55 C54 H54A 114.8 . .
C56 C55 C59 120(3) . .
C56 C55 C54 132(3) . .
C59 C55 C54 107(3) . .
C55 C56 C57 122(4) . .
C55 C56 H56A 118.8 . .
C57 C56 H56A 118.8 . .
C58 C57 C56 116(4) . .
C58 C57 H57A 121.8 . .
C56 C57 H57A 121.8 . .
N10 C58 C57 124(4) . .
N10 C58 H58A 117.8 . .
C57 C58 H58A 117.8 . .
C60 C59 C55 127(3) . .
C60 C59 N10 117(2) . .
C55 C59 N10 117(3) . .
N9 C60 C59 121(3) . .
N9 C60 C52 124(2) . .
C59 C60 C52 116(3) . .
N11 C61 C62 123(2) . .
N11 C61 H61A 118.3 . .
C62 C61 H61A 118.3 . .
C63 C62 C61 116(2) . .
C63 C62 H62A 121.8 . .
C61 C62 H62A 121.8 . .
C62 C63 C64 121(3) . .
C62 C63 H63A 119.4 . .
C64 C63 H63A 119.4 . .
C63 C64 C72 118(2) . .
C63 C64 C65 123(3) . .
C72 C64 C65 119(2) . .
C66 C65 C64 120(2) . .
C66 C65 H65A 119.8 . .
C64 C65 H65A 119.8 . .
C65 C66 C67 123(3) . .
C65 C66 H66A 118.6 . .
C67 C66 H66A 118.6 . .
C68 C67 C66 128(3) . .
C68 C67 C71 113(3) . .
C66 C67 C71 118(2) . .
C67 C68 C69 127(3) . .
C67 C68 H68A 116.4 . .
C69 C68 H68A 116.4 . .
C68 C69 C70 115(3) . .
C68 C69 H69A 108.6 . .
C70 C69 H69A 108.6 . .
C68 C69 H69B 108.6 . .
C70 C69 H69B 108.6 . .
H69A C69 H69B 107.5 . .
N12 C70 C69 122(3) . .
N12 C70 H70A 119.2 . .
C69 C70 H70A 119.2 . .
C72 C71 N12 118(2) . .
C72 C71 C67 121(2) . .
N12 C71 C67 120(2) . .
N11 C72 C71 122(2) . .
N11 C72 C64 120(2) . .
C71 C72 C64 118(2) . .
N13 C73 C74 120(3) . .
N13 C73 H73A 119.9 . .
C74 C73 H73A 119.9 . .
C75 C74 C73 125(2) . .
C75 C74 H74A 117.3 . .
C73 C74 H74A 117.3 . .
C74 C75 C76 118(2) . .
C74 C75 H75A 121.1 . .
C76 C75 H75A 121.1 . .
C77 C76 C84 121(3) . .
C77 C76 C75 126(3) . .
C84 C76 C75 113(2) . .
C76 C77 C78 121(3) . .
C76 C77 H77A 119.6 . .
C78 C77 H77A 119.6 . .
C77 C78 C79 123(3) . .
C77 C78 H78A 118.3 . .
C79 C78 H78A 118.3 . .
C80 C79 C78 124(2) . .
C80 C79 C83 119(2) . .
C78 C79 C83 117(2) . .
C81 C80 C79 118(3) . .
C81 C80 H80A 121.0 . .
C79 C80 H80A 121.0 . .
C80 C81 C82 120(3) . .
C80 C81 H81A 120.0 . .
C82 C81 H81A 120.0 . .
N14 C82 C81 124(2) . .
N14 C82 H82A 117.9 . .
C81 C82 H82A 117.9 . .
N14 C83 C79 125.0(19) . .
N14 C83 C84 116.4(19) . .
C79 C83 C84 119(2) . .
N13 C84 C76 125(2) . .
N13 C84 C83 115.7(19) . .
C76 C84 C83 119(2) . .
W14 O6W O49 153(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.03(2) .
Ni1 N1 2.03(2) 3_876
Ni1 O1 2.090(16) 3_876
Ni1 O1 2.091(16) .
Ni1 N2 2.10(2) 3_876
Ni1 N2 2.10(2) .
Ni2 N5 2.04(2) .
Ni2 N4 2.09(2) .
Ni2 N8 2.09(2) .
Ni2 N6 2.10(2) .
Ni2 N7 2.115(18) .
Ni2 N3 2.13(2) .
Ni3 N14 2.062(18) .
Ni3 N10 2.09(2) .
Ni3 N9 2.09(2) .
Ni3 N11 2.11(2) .
Ni3 N13 2.117(18) .
Ni3 N12 2.14(2) .
W1 O1 1.743(15) .
W1 O5 1.897(14) .
W1 O4 1.915(14) .
W1 O2 1.976(13) .
W1 O3 1.985(14) .
W1 O6 2.230(14) .
W2 O7 1.700(17) .
W2 O8 1.904(15) .
W2 O10 1.913(15) .
W2 O2 1.927(13) .
W2 O9 1.974(14) .
W2 O11 2.315(13) .
W3 O12 1.719(15) .
W3 O14 1.902(15) .
W3 O13 1.905(15) .
W3 O3 1.934(15) .
W3 O9 1.940(14) .
W3 O15 2.278(14) .
W4 O16 1.757(16) .
W4 O60 1.907(14) 3_976
W4 O24 1.911(15) 3_976
W4 O17 1.950(15) .
W4 O13 1.982(14) .
W4 O15 2.319(14) .
W5 O19 1.732(14) .
W5 O20 1.913(16) .
W5 O18 1.915(15) .
W5 O17 1.929(16) .
W5 O14 1.944(14) .
W5 O15 2.387(13) .
W6 O21 1.701(14) .
W6 O20 1.898(15) .
W6 O28 1.906(14) .
W6 O22 1.953(15) .
W6 O4 1.964(13) .
W6 O6 2.345(14) .
W7 O23 1.716(16) .
W7 O24 1.897(15) .
W7 O25 1.903(14) .
W7 O22 1.946(15) .
W7 O5 1.971(14) .
W7 O6 2.340(14) .
W8 O26 1.736(15) .
W8 O25 1.895(14) .
W8 O18 1.924(15) 3_976
W8 O29 1.957(15) 3_976
W8 O10 1.971(15) .
W8 O11 2.397(13) .
W9 O27 1.712(16) .
W9 O60 1.901(14) .
W9 O29 1.917(15) .
W9 O28 1.925(14) .
W9 O8 1.983(15) 3_976
W9 O11 2.307(15) 3_976
W10 O30 1.72(2) .
W10 O34 1.760(16) .
W10 O33 1.89(2) .
W10 O31 1.908(17) .
W10 O32 1.925(18) .
W10 O35 2.269(16) .
W11 O36 1.715(19) .
W11 O37 1.928(16) .
W11 O39 1.938(17) .
W11 O38 1.939(19) .
W11 O33 2.02(2) .
W11 O40 2.304(15) .
W12 O41 1.731(19) .
W12 O42 1.889(17) .
W12 O37 1.924(16) .
W12 O43 1.971(18) .
W12 O34 2.123(16) .
W12 O44 2.297(16) .
W13 O45 1.73(2) .
W13 O57 1.886(16) 3_657
W13 O52 1.94(2) 3_657
W13 O46 1.965(18) .
W13 O42 2.025(18) .
W13 O44 2.321(17) .
W14 O6W 0.83(3) .
W14 O47 1.685(19) .
W14 O43 1.899(16) .
W14 O46 1.951(18) .
W14 O48 1.965(16) .
W14 O49 1.973(17) .
W14 O44 2.348(15) .
W15 O59 1.73(2) .
W15 O48 1.871(17) .
W15 O50 1.91(2) .
W15 O58 1.930(17) 3_657
W15 O31 2.015(18) 3_657
W15 O35 2.391(17) 3_657
W16 O51 1.70(2) .
W16 O53 1.903(14) .
W16 O52 1.91(2) .
W16 O50 1.92(2) .
W16 O32 1.940(17) 3_657
W16 O35 2.345(15) 3_657
W17 O54 1.707(17) .
W17 O49 1.861(17) .
W17 O38 1.910(18) .
W17 O53 1.927(15) .
W17 O55 1.95(2) .
W17 O40 2.292(16) .
W18 O56 1.64(2) .
W18 O58 1.860(18) .
W18 O57 1.905(16) .
W18 O39 1.949(17) .
W18 O55 1.96(2) .
W18 O40 2.335(16) .
As1 O11 1.764(14) .
As1 O15 1.772(14) .
As1 O6 1.798(15) .
As2 O35 1.767(17) .
As2 O44 1.780(16) .
As2 O40 1.801(16) .
O8 W9 1.984(15) 3_976
O11 W9 2.307(15) 3_976
O18 W8 1.924(15) 3_976
O24 W4 1.912(15) 3_976
O29 W8 1.957(15) 3_976
O31 W15 2.015(18) 3_657
O32 W16 1.941(17) 3_657
O35 W16 2.345(15) 3_657
O35 W15 2.391(17) 3_657
O49 O6W 1.19(3) .
O52 W13 1.94(2) 3_657
O57 W13 1.886(16) 3_657
O58 W15 1.930(17) 3_657
O60 W4 1.907(14) 3_976
N1 C1 1.29(5) .
N1 C12 1.59(4) .
N2 C10 1.32(4) .
N2 C11 1.43(4) .
N3 C24 1.29(3) .
N3 C13 1.39(3) .
N4 C22 1.29(3) .
N4 C23 1.37(3) .
N5 C36 1.28(3) .
N5 C25 1.34(4) .
N6 C34 1.31(3) .
N6 C35 1.40(3) .
N7 C48 1.31(3) .
N7 C37 1.32(3) .
N8 C46 1.31(3) .
N8 C47 1.42(3) .
N9 C60 1.31(3) .
N9 C49 1.35(3) .
N10 C58 1.32(4) .
N10 C59 1.43(3) .
N11 C61 1.29(3) .
N11 C72 1.33(3) .
N12 C70 1.27(3) .
N12 C71 1.38(3) .
N13 C73 1.29(3) .
N13 C84 1.40(3) .
N14 C83 1.35(3) .
N14 C82 1.37(3) .
C1 C2 1.44(6) .
C1 H1A 0.9300 .
C2 C3 1.49(6) .
C2 H2A 0.9300 .
C3 C4 1.37(5) .
C3 H3A 0.9300 .
C4 C12 1.31(5) .
C4 C5 1.39(5) .
C5 C6 1.33(6) .
C5 H5A 0.9300 .
C6 C7 1.45(5) .
C6 H6A 0.9300 .
C7 C8 1.35(5) .
C7 C11 1.54(5) .
C8 C9 1.26(5) .
C8 H8A 0.9300 .
C9 C10 1.30(4) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.37(4) .
C13 C14 1.45(4) .
C13 H13A 0.9300 .
C14 C15 1.27(4) .
C14 H14A 0.9300 .
C15 C16 1.42(4) .
C15 H15A 0.9300 .
C16 C17 1.44(4) .
C16 C24 1.45(3) .
C17 C18 1.32(5) .
C17 H17A 0.9300 .
C18 C19 1.41(4) .
C18 H18A 0.9300 .
C19 C20 1.35(4) .
C19 C23 1.39(4) .
C20 C21 1.41(4) .
C20 H20A 0.9300 .
C21 C22 1.40(4) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C24 1.53(4) .
C25 C26 1.38(4) .
C25 H25A 0.9300 .
C26 C27 1.48(5) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.33(4) .
C27 H27A 0.9300 .
C28 C36 1.32(4) .
C28 C29 1.47(5) .
C29 C30 1.33(4) .
C29 H29A 0.9300 .
C30 C31 1.46(4) .
C30 H30A 0.9300 .
C31 C32 1.40(4) .
C31 C35 1.41(3) .
C32 C33 1.34(4) .
C32 H32A 0.9300 .
C33 C34 1.35(4) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.45(3) .
C37 C38 1.49(4) .
C37 H37A 0.9300 .
C38 C39 1.34(4) .
C38 H38A 0.9300 .
C39 C40 1.34(4) .
C39 H39A 0.9300 .
C40 C41 1.37(4) .
C40 C48 1.52(4) .
C41 C42 1.36(5) .
C41 H41A 0.9300 .
C42 C43 1.44(4) .
C42 H42A 0.9300 .
C43 C47 1.35(4) .
C43 C44 1.38(4) .
C44 C45 1.29(4) .
C44 H44A 0.9300 .
C45 C46 1.33(4) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 C48 1.37(3) .
C49 C50 1.33(4) .
C49 H49A 0.9300 .
C50 C51 1.39(4) .
C50 H50A 0.9300 .
C51 C52 1.35(4) .
C51 H51A 0.9300 .
C52 C53 1.37(4) .
C52 C60 1.50(4) .
C53 C54 1.15(4) .
C53 H53A 0.9300 .
C54 C55 1.55(4) .
C54 H54A 0.9300 .
C55 C56 1.33(5) .
C55 C59 1.41(4) .
C56 C57 1.40(5) .
C56 H56A 0.9300 .
C57 C58 1.35(5) .
C57 H57A 0.9300 .
C58 H58A 0.9300 .
C59 C60 1.37(4) .
C61 C62 1.44(3) .
C61 H61A 0.9300 .
C62 C63 1.35(4) .
C62 H62A 0.9300 .
C63 C64 1.38(4) .
C63 H63A 0.9300 .
C64 C72 1.44(3) .
C64 C65 1.48(3) .
C65 C66 1.32(4) .
C65 H65A 0.9300 .
C66 C67 1.36(4) .
C66 H66A 0.9300 .
C67 C68 1.34(4) .
C67 C71 1.50(4) .
C68 C69 1.39(4) .
C68 H68A 0.9300 .
C69 C70 1.47(4) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 H70A 0.9300 .
C71 C72 1.36(3) .
C73 C74 1.40(4) .
C73 H73A 0.9300 .
C74 C75 1.30(4) .
C74 H74A 0.9300 .
C75 C76 1.51(4) .
C75 H75A 0.9300 .
C76 C77 1.35(4) .
C76 C84 1.41(3) .
C77 C78 1.36(4) .
C77 H77A 0.9300 .
C78 C79 1.42(4) .
C78 H78A 0.9300 .
C79 C80 1.37(3) .
C79 C83 1.42(3) .
C80 C81 1.35(4) .
C80 H80A 0.9300 .
C81 C82 1.41(3) .
C81 H81A 0.9300 .
C82 H82A 0.9300 .
C83 C84 1.47(3) .
O1W O4W 1.24(2) .
