# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1856071'
_audit_update_record             
;
2018-07-14 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H68 N11 Ni7 O51 P W9'
_chemical_formula_weight         3351.42

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'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.407(5)
_cell_length_b                   14.365(5)
_cell_length_c                   35.826(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6900(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7090
_cell_measurement_theta_min      2.2839
_cell_measurement_theta_max      29.1413

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.226
_exptl_crystal_F_000             6152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    16.923
_shelx_estimated_absorpt_T_min   0.106
_shelx_estimated_absorpt_T_max   0.133
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_T_max  0.171
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29574
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.154
_diffrn_reflns_theta_max         29.757
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             18097
_reflns_number_gt                14894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.892
_reflns_Friedel_fraction_full    0.942

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5429 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.463(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18097
_refine_ls_number_parameters     836
_refine_ls_number_restraints     1902
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.45804(5) 0.17759(4) 0.29613(2) 0.01906(14) Uani 1 1 d . . . . .
W2 W 0.33764(5) 0.28709(5) 0.37704(2) 0.02148(15) Uani 1 1 d . . . . .
W3 W 0.71024(5) 0.19402(4) 0.28317(2) 0.01997(14) Uani 1 1 d . . . . .
W4 W 0.86344(5) 0.32129(5) 0.35146(2) 0.02122(14) Uani 1 1 d . . . . .
W5 W 0.75229(5) 0.42680(5) 0.42567(2) 0.02400(15) Uani 1 1 d . . . . .
W6 W 0.47953(5) 0.40696(5) 0.43911(2) 0.02477(16) Uani 1 1 d . . . . .
W7 W 0.76829(5) 0.18655(5) 0.42257(2) 0.02527(15) Uani 1 1 d . . . . .
W8 W 0.49380(6) 0.16659(5) 0.43578(2) 0.02632(16) Uani 1 1 d . . . . .
W9 W 0.61701(6) 0.05514(5) 0.35388(2) 0.02417(16) Uani 1 1 d . . . . .
Ni1 Ni 0.45567(15) 0.49520(14) 0.34545(6) 0.0194(4) Uani 1 1 d . . . . .
Ni2 Ni 0.56469(15) 0.40033(14) 0.27754(6) 0.0183(4) Uani 1 1 d . . . . .
Ni3 Ni 1.33298(15) 0.39394(14) 0.28928(6) 0.0200(4) Uani 1 1 d . . . . .
Ni4 Ni 0.68926(15) 0.51113(14) 0.33642(6) 0.0187(4) Uani 1 1 d . . . . .
Ni5 Ni 0.58122(18) 0.61129(16) 0.40118(7) 0.0286(5) Uani 1 1 d . . . . .
Ni6 Ni 0.79540(16) 0.43477(15) 0.26993(6) 0.0220(5) Uani 1 1 d . . . . .
P1 P 0.5983(3) 0.3074(3) 0.36089(11) 0.0143(7) Uani 1 1 d . . . . .
O1 O 0.5667(8) 0.5902(7) 0.3458(3) 0.0223(19) Uani 1 1 d . U . . .
O2 O 0.4497(8) 0.4853(7) 0.2901(3) 0.0191(19) Uani 1 1 d . U . . .
O3 O 0.6679(8) 0.4996(7) 0.2824(3) 0.0226(18) Uani 1 1 d . U . . .
O4 O 0.4848(9) 0.4942(8) 0.4027(3) 0.0259(19) Uani 1 1 d . U . . .
O5 O 0.3652(8) 0.3821(8) 0.3458(3) 0.0244(19) Uani 1 1 d . U . . .
O6 O 1.3294(9) 0.5789(8) 0.3470(4) 0.029(2) Uani 1 1 d . U . . .
O7 O 0.5054(9) 0.0614(8) 0.3220(3) 0.028(2) Uani 1 1 d . U . . .
O8 O 0.7008(9) 0.5101(8) 0.3933(3) 0.0268(18) Uani 1 1 d . U . . .
O9 O 0.5296(9) 0.0893(8) 0.3938(3) 0.029(2) Uani 1 1 d . U . . .
O10 O 0.4567(8) 0.2979(7) 0.2826(3) 0.0235(18) Uani 1 1 d . U . . .
O11 O 0.3504(9) 0.3665(9) 0.4197(4) 0.033(2) Uani 1 1 d . U . . .
O12 O 0.8721(9) 0.2225(8) 0.3895(3) 0.027(2) Uani 1 1 d . U . . .
O13 O 0.7853(9) 0.3010(8) 0.4468(3) 0.028(2) Uani 1 1 d . U . . .
O14 O 0.5833(8) 0.3981(7) 0.3390(3) 0.0209(17) Uani 1 1 d . U . . .
O15 O 0.4795(10) 0.2798(9) 0.4617(4) 0.035(2) Uani 1 1 d . U . . .
O16 O 0.3676(9) 0.1849(9) 0.4132(3) 0.032(2) Uani 1 1 d . U . . .
O17 O 0.8111(8) 0.2279(8) 0.3185(3) 0.0261(18) Uani 1 1 d . U . . .
O18 O 0.7978(9) 0.4111(8) 0.3265(3) 0.0247(18) Uani 1 1 d . U . . .
O19 O 0.3813(9) 0.1994(8) 0.3393(3) 0.0263(19) Uani 1 1 d . U . . .
O20 O 0.6862(9) 0.3137(8) 0.2720(3) 0.0275(18) Uani 1 1 d . U . . .
O21 O 0.5774(9) 0.1561(8) 0.2670(3) 0.026(2) Uani 1 1 d . U . . .
O22 O 0.6206(9) 0.4051(9) 0.4453(4) 0.0307(19) Uani 1 1 d . U . . .
O23 O 0.3672(9) 0.1283(8) 0.2686(4) 0.031(3) Uani 1 1 d . U . . .
O24 O 0.8292(10) 0.1129(9) 0.4516(4) 0.037(3) Uani 1 1 d . U . . .
O25 O 0.8657(9) 0.4015(8) 0.3955(3) 0.027(2) Uani 1 1 d . U . . .
O26 O 0.5499(9) 0.4077(9) 0.2209(4) 0.034(3) Uani 1 1 d . U . . .
H26A H 0.523112 0.460819 0.214015 0.050 Uiso 1 1 d R U . . .
H26B H 0.506705 0.366561 0.212735 0.050 Uiso 1 1 d R U . . .
O27 O 0.7005(9) 0.0755(8) 0.3130(4) 0.030(2) Uani 1 1 d . U . . .
O28 O 0.7200(9) 0.1048(8) 0.3849(4) 0.0291(19) Uani 1 1 d . U . . .
O29 O 1.2376(9) 0.4944(8) 0.3062(4) 0.031(2) Uani 1 1 d . U . . .
O30 O 0.4494(12) 0.6948(11) 0.4023(5) 0.061(4) Uani 1 1 d . U . . .
O31 O 0.6301(10) -0.0603(8) 0.3596(4) 0.036(3) Uani 1 1 d . U . . .
O32 O 0.7843(10) 0.1581(9) 0.2468(4) 0.034(3) Uani 1 1 d . U . . .
O33 O 0.8855(9) 0.5497(8) 0.2852(4) 0.031(2) Uani 1 1 d . U . . .
O34 O 0.6358(9) 0.1792(9) 0.4419(3) 0.031(2) Uani 1 1 d . U . . .
O35 O 0.6988(8) 0.3093(8) 0.3812(3) 0.0241(17) Uani 1 1 d . U . . .
O36 O 0.4659(11) 0.0872(10) 0.4690(4) 0.042(3) Uani 1 1 d . U . . .
O37 O 0.5138(9) 0.2963(8) 0.3908(3) 0.0258(18) Uani 1 1 d . U . . .
N1 N 0.6078(13) 0.6271(12) 0.4574(5) 0.040(3) Uani 1 1 d . U . . .
N2 N 1.3082(12) 0.4012(11) 0.2330(5) 0.034(3) Uani 1 1 d . U . . .
O38 O 0.7976(9) 0.6104(8) 0.3325(4) 0.0298(19) Uani 1 1 d . U . . .
N3 N 1.2137(12) 0.2979(11) 0.2890(5) 0.034(3) Uani 1 1 d . U . . .
O39 O 0.8025(10) 0.4973(9) 0.4598(4) 0.037(3) Uani 1 1 d . U . . .
N4 N 0.6831(13) 0.7199(12) 0.3943(5) 0.041(3) Uani 1 1 d . U . . .
O40 O 0.4403(11) 0.4679(9) 0.4781(4) 0.041(3) Uani 1 1 d . U . . .
N5 N 0.7835(12) 0.4546(11) 0.2135(5) 0.035(3) Uani 1 1 d . U . . .
O41 O 0.2092(11) 0.2730(9) 0.3749(4) 0.038(3) Uani 1 1 d . U . . .
C1 C 1.1538(14) 0.6053(12) 0.3406(6) 0.032(2) Uani 1 1 d . U . . .
N6 N 0.9164(12) 0.3510(10) 0.2549(4) 0.032(2) Uani 1 1 d . U . . .
N7 N 1.0636(15) 0.7943(13) 0.4043(6) 0.060(5) Uani 1 1 d . U . . .
H7A H 1.008988 0.820975 0.410920 0.073 Uiso 1 1 calc R U . . .
H7B H 1.119191 0.810823 0.414281 0.073 Uiso 1 1 calc R U . . .
C2 C 1.2463(13) 0.5558(12) 0.3307(6) 0.029(3) Uani 1 1 d . U . . .
C3 C 0.7378(17) 0.7233(16) 0.4322(7) 0.049(3) Uani 1 1 d . U . . .
H3A H 0.783479 0.671194 0.434224 0.059 Uiso 1 1 calc R U . . .
H3B H 0.775965 0.780436 0.434183 0.059 Uiso 1 1 calc R U . . .
C4 C 0.9727(13) 0.6949(12) 0.3601(5) 0.031(2) Uani 1 1 d . U . . .
H4 H 0.912285 0.721662 0.367031 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6702(19) 0.7193(16) 0.4598(7) 0.054(4) Uani 1 1 d . U . . .
H5A H 0.625745 0.772431 0.458050 0.065 Uiso 1 1 calc R U . . .
H5B H 0.703901 0.722193 0.483728 0.065 Uiso 1 1 calc R U . . .
C6 C 0.8775(12) 0.5917(11) 0.3159(5) 0.025(2) Uani 1 1 d . U . . .
C7 C 1.0639(13) 0.5811(12) 0.3242(5) 0.029(2) Uani 1 1 d . U . . .
H7 H 1.063242 0.533097 0.306811 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9749(13) 0.6254(12) 0.3326(5) 0.028(2) Uani 1 1 d . U . . .
O42 O 0.5957(8) 0.2211(7) 0.3346(3) 0.0235(17) Uani 1 1 d . U . . .
C9 C 1.1542(13) 0.6752(12) 0.3668(6) 0.032(2) Uani 1 1 d . U . . .
H9 H 1.213947 0.691664 0.378212 0.039 Uiso 1 1 calc R U . . .
C10 C 1.0621(14) 0.7243(13) 0.3773(6) 0.034(3) Uani 1 1 d . U . . .
C11 C 0.9294(15) 0.3593(15) 0.2149(6) 0.040(3) Uani 1 1 d . U . . .
H11A H 0.956892 0.301367 0.205553 0.048 Uiso 1 1 calc R U . . .
H11B H 0.977878 0.407940 0.210077 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8368(17) 0.3808(15) 0.1938(6) 0.044(3) Uani 1 1 d . U . . .
H12A H 0.853301 0.400823 0.168724 0.053 Uiso 1 1 calc R U . . .
H12B H 0.795224 0.325633 0.192117 0.053 Uiso 1 1 calc R U . . .
C13 C 1.1834(16) 0.2883(14) 0.2484(6) 0.041(3) Uani 1 1 d . U . . .
H13A H 1.217889 0.234974 0.237955 0.049 Uiso 1 1 calc R U . . .
H13B H 1.112518 0.275181 0.247420 0.049 Uiso 1 1 calc R U . . .
C14 C 1.2016(17) 0.3614(15) 0.2268(6) 0.045(3) Uani 1 1 d . U . . .
H14A H 1.152925 0.409570 0.232099 0.054 Uiso 1 1 calc R U . . .
H14B H 1.194104 0.343359 0.200892 0.054 Uiso 1 1 calc R U . . .
O43 O 0.9835(9) 0.3285(9) 0.3369(4) 0.032(3) Uani 1 1 d . U . . .
O44 O 0.5512(12) 0.2317(12) 0.1920(5) 0.052(3) Uani 1 1 d G U . . .
H44A H 0.605583 0.225406 0.203961 0.078 Uiso 1 1 d G U . . .
H44B H 0.568998 0.237469 0.169376 0.078 Uiso 1 1 d G U . . .
O45 O 0.9412(12) 0.0587(12) 0.3431(5) 0.054(3) Uani 1 1 d G U . . .
H45A H 0.892918 0.095279 0.338520 0.081 Uiso 1 1 d G U . . .
H45B H 0.913661 0.008621 0.350326 0.081 Uiso 1 1 d G U . . .
N8 N 0.2138(16) 0.2262(14) 0.4750(6) 0.060(2) Uani 1 1 d D U . . .
N9 N 0.2055(16) 0.4207(16) 0.4758(6) 0.068(3) Uani 1 1 d D U . . .
C15 C 0.1758(17) 0.1347(17) 0.4622(8) 0.064(3) Uani 1 1 d D U . . .
H15A H 0.168818 0.093508 0.483511 0.076 Uiso 1 1 calc R U . A 2
H15B H 0.223631 0.107019 0.445194 0.076 Uiso 1 1 calc R U . A 2
C16 C 0.0770(18) 0.1439(18) 0.4429(8) 0.069(3) Uani 1 1 d D U . . .
H16A H 0.086970 0.140744 0.416151 0.083 Uiso 1 1 calc R U . B 2
H16B H 0.034467 0.092305 0.450114 0.083 Uiso 1 1 calc R U . B 2
N10 N 0.0290(17) 0.4116(17) 0.4511(7) 0.075(3) Uani 1 1 d D U . . .
C17 C 0.0703(19) 0.5063(18) 0.4472(8) 0.074(4) Uani 1 1 d D U . . .
H17A H 0.020064 0.552546 0.453141 0.089 Uiso 1 1 calc R U . . .
H17B H 0.093061 0.516681 0.421811 0.089 Uiso 1 1 calc R U . . .
C18 C 0.1560(19) 0.5128(18) 0.4739(8) 0.076(4) Uani 1 1 d D U . . .
H18A H 0.202980 0.559641 0.465496 0.091 Uiso 1 1 calc R U . . .
H18B H 0.131993 0.530568 0.498457 0.091 Uiso 1 1 calc R U . . .
N11 N 0.0278(17) 0.2303(16) 0.4521(7) 0.074(3) Uani 1 1 d D U . . .
Ni7 Ni 0.1215(8) 0.2804(8) 0.4598(3) 0.063(2) Uani 0.4 1 d . U P C 2
Ni8 Ni 0.1199(4) 0.3348(5) 0.46283(18) 0.0545(14) Uani 0.6 1 d . U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O23 1.720(12) . ?
W1 O10 1.796(11) . ?
W1 O19 1.884(12) . ?
W1 O21 1.935(12) . ?
W1 O7 2.012(12) . ?
W1 O42 2.387(11) . ?
W2 O41 1.735(14) . ?
W2 O5 1.804(11) . ?
W2 O11 1.915(13) . ?
W2 O19 1.938(12) . ?
W2 O16 1.999(12) . ?
W2 O37 2.417(12) . ?
W3 O32 1.719(13) . ?
W3 O20 1.795(12) . ?
W3 O17 1.915(12) . ?
W3 O21 1.949(12) . ?
W3 O27 2.015(12) . ?
W3 O42 2.430(12) . ?
W4 O43 1.695(12) . ?
W4 O18 1.800(12) . ?
W4 O17 1.920(12) . ?
W4 O25 1.954(12) . ?
W4 O12 1.972(12) . ?
W4 O35 2.457(12) . ?
W5 O39 1.725(12) . ?
W5 O8 1.804(12) . ?
W5 O25 1.900(12) . ?
W5 O22 1.926(13) . ?
W5 O13 2.009(12) . ?
W5 O35 2.429(11) . ?
W6 O40 1.731(14) . ?
W6 O4 1.812(12) . ?
W6 O22 1.905(13) . ?
W6 O11 1.954(13) . ?
W6 O15 1.998(13) . ?
W6 O37 2.395(11) . ?
W7 O24 1.694(13) . ?
W7 O13 1.872(12) . ?
W7 O12 1.898(12) . ?
W7 O28 1.902(12) . ?
W7 O34 1.910(12) . ?
W7 O35 2.485(11) . ?
W8 O36 1.690(13) . ?
W8 O15 1.883(13) . ?
W8 O16 1.894(13) . ?
W8 O34 1.925(12) . ?
W8 O9 1.930(12) . ?
W8 O37 2.478(12) . ?
W9 O31 1.681(12) . ?
W9 O27 1.866(13) . ?
W9 O7 1.884(12) . ?
W9 O28 1.911(13) . ?
W9 O9 1.913(13) . ?
W9 O42 2.498(11) . ?
Ni1 O2 1.991(12) . ?
Ni1 O1 2.020(11) . ?
Ni1 O5 2.028(11) . ?
Ni1 O6 2.077(11) 1_455 ?
Ni1 O4 2.087(12) . ?
Ni1 O14 2.220(11) . ?
Ni1 Ni3 2.978(3) 1_455 ?
Ni2 O3 1.994(11) . ?
Ni2 O2 2.018(11) . ?
Ni2 O26 2.040(13) . ?
Ni2 O20 2.060(12) . ?
Ni2 O10 2.072(11) . ?
Ni2 O14 2.217(12) . ?
Ni3 O29 2.022(12) . ?
Ni3 O2 2.043(10) 1_655 ?
Ni3 N2 2.048(16) . ?
Ni3 O5 2.077(12) 1_655 ?
Ni3 N3 2.112(15) . ?
Ni3 O10 2.171(11) 1_655 ?
Ni4 O3 1.964(12) . ?
Ni4 O1 2.026(11) . ?
Ni4 O38 2.041(12) . ?
Ni4 O8 2.044(13) . ?
Ni4 O18 2.076(12) . ?
Ni4 O14 2.159(11) . ?
Ni4 Ni6 2.984(3) . ?
Ni5 O1 2.017(12) . ?
Ni5 N1 2.057(17) . ?
Ni5 N4 2.088(17) . ?
Ni5 O4 2.122(12) . ?
Ni5 O30 2.136(15) . ?
Ni5 O8 2.182(12) . ?
Ni6 O3 1.997(11) . ?
Ni6 N5 2.050(17) . ?
Ni6 O18 2.055(12) . ?
Ni6 N6 2.091(16) . ?
Ni6 O33 2.117(12) . ?
Ni6 O20 2.274(12) . ?
P1 O35 1.532(11) . ?
P1 O14 1.533(11) . ?
P1 O42 1.557(11) . ?
P1 O37 1.567(13) . ?
O6 C2 1.30(2) . ?
O29 C2 1.25(2) . ?
O33 C6 1.26(2) . ?
N1 C5 1.57(3) . ?
N2 C14 1.56(3) . ?
O38 C6 1.25(2) . ?
N3 C13 1.52(2) . ?
N4 C3 1.54(3) . ?
N5 C12 1.46(3) . ?
C1 C7 1.38(2) . ?
C1 C9 1.38(2) . ?
C1 C2 1.47(2) . ?
N6 C11 1.45(3) . ?
N7 C10 1.39(2) . ?
C3 C5 1.34(3) . ?
C4 C8 1.40(2) . ?
C4 C10 1.41(3) . ?
C6 C8 1.52(2) . ?
C7 C8 1.38(2) . ?
C9 C10 1.47(2) . ?
C11 C12 1.49(3) . ?
C13 C14 1.32(3) . ?
N8 C15 1.48(2) . ?
N8 Ni7 1.56(2) . ?
N8 Ni8 2.05(2) . ?
N9 C18 1.48(2) . ?
N9 Ni8 1.75(2) . ?
N9 Ni7 2.38(3) . ?
C15 C16 1.50(2) . ?
C15 Ni7 2.22(3) . ?
C16 N11 1.44(2) . ?
C16 Ni7 2.14(3) . ?
N10 C17 1.48(2) . ?
N10 Ni8 1.70(2) . ?
N10 Ni7 2.28(3) . ?
C17 C18 1.50(2) . ?
N11 Ni7 1.47(2) . ?
N11 Ni8 1.98(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O23 W1 O10 103.5(5) . . ?
O23 W1 O19 98.8(6) . . ?
O10 W1 O19 93.3(5) . . ?
O23 W1 O21 102.2(6) . . ?
O10 W1 O21 90.9(5) . . ?
O19 W1 O21 157.0(5) . . ?
O23 W1 O7 98.4(5) . . ?
O10 W1 O7 157.9(5) . . ?
O19 W1 O7 86.1(5) . . ?
O21 W1 O7 81.7(5) . . ?
O23 W1 O42 170.6(5) . . ?
O10 W1 O42 85.0(4) . . ?
O19 W1 O42 84.5(5) . . ?
O21 W1 O42 73.3(5) . . ?
O7 W1 O42 73.0(4) . . ?
O41 W2 O5 105.3(6) . . ?
O41 W2 O11 101.1(6) . . ?
O5 W2 O11 91.5(6) . . ?
O41 W2 O19 101.2(6) . . ?
O5 W2 O19 89.8(5) . . ?
O11 W2 O19 156.5(5) . . ?
O41 W2 O16 98.2(6) . . ?
O5 W2 O16 156.5(5) . . ?
O11 W2 O16 84.4(5) . . ?
O19 W2 O16 85.0(5) . . ?
O41 W2 O37 170.1(5) . . ?
O5 W2 O37 83.4(5) . . ?
O11 W2 O37 73.6(5) . . ?
O19 W2 O37 83.2(4) . . ?
O16 W2 O37 73.2(5) . . ?
O32 W3 O20 102.8(6) . . ?
O32 W3 O17 99.8(6) . . ?
O20 W3 O17 91.8(5) . . ?
O32 W3 O21 102.7(6) . . ?
O20 W3 O21 92.1(5) . . ?
O17 W3 O21 155.8(5) . . ?
O32 W3 O27 100.7(6) . . ?
O20 W3 O27 156.5(5) . . ?
O17 W3 O27 84.8(5) . . ?
O21 W3 O27 82.1(5) . . ?
O32 W3 O42 171.4(5) . . ?
O20 W3 O42 84.4(5) . . ?
O17 W3 O42 84.5(5) . . ?
O21 W3 O42 72.1(4) . . ?
O27 W3 O42 72.1(4) . . ?
O43 W4 O18 105.5(6) . . ?
O43 W4 O17 101.6(5) . . ?
O18 W4 O17 91.0(5) . . ?
O43 W4 O25 101.4(6) . . ?
O18 W4 O25 89.2(5) . . ?
O17 W4 O25 156.1(5) . . ?
O43 W4 O12 101.6(5) . . ?
O18 W4 O12 152.7(5) . . ?
O17 W4 O12 86.8(5) . . ?
O25 W4 O12 82.2(5) . . ?
O43 W4 O35 172.1(5) . . ?
O18 W4 O35 80.0(5) . . ?
O17 W4 O35 83.7(4) . . ?
O25 W4 O35 72.8(4) . . ?
O12 W4 O35 72.7(4) . . ?
O39 W5 O8 102.5(6) . . ?
O39 W5 O25 101.8(6) . . ?
O8 W5 O25 93.9(5) . . ?
O39 W5 O22 101.1(6) . . ?
O8 W5 O22 89.5(5) . . ?
O25 W5 O22 155.5(5) . . ?
O39 W5 O13 100.1(6) . . ?
O8 W5 O13 157.5(5) . . ?
O25 W5 O13 82.3(5) . . ?
O22 W5 O13 85.3(5) . . ?
O39 W5 O35 171.2(5) . . ?
O8 W5 O35 85.8(5) . . ?
O25 W5 O35 74.4(5) . . ?
O22 W5 O35 81.8(5) . . ?
O13 W5 O35 71.8(4) . . ?
O40 W6 O4 104.1(6) . . ?
O40 W6 O22 102.4(6) . . ?
O4 W6 O22 93.2(6) . . ?
O40 W6 O11 99.7(6) . . ?
O4 W6 O11 89.1(5) . . ?
O22 W6 O11 156.5(5) . . ?
O40 W6 O15 97.8(6) . . ?
O4 W6 O15 157.6(5) . . ?
O22 W6 O15 86.6(5) . . ?
O11 W6 O15 82.6(5) . . ?
O40 W6 O37 167.9(5) . . ?
O4 W6 O37 86.0(5) . . ?
O22 W6 O37 83.4(5) . . ?
O11 W6 O37 73.5(5) . . ?
O15 W6 O37 71.7(5) . . ?
O24 W7 O13 101.8(6) . . ?
O24 W7 O12 101.5(6) . . ?
O13 W7 O12 87.8(5) . . ?
O24 W7 O28 102.4(6) . . ?
O13 W7 O28 155.8(5) . . ?
O12 W7 O28 88.6(5) . . ?
O24 W7 O34 101.0(6) . . ?
O13 W7 O34 89.6(5) . . ?
O12 W7 O34 157.4(5) . . ?
O28 W7 O34 84.7(5) . . ?
O24 W7 O35 172.1(5) . . ?
O13 W7 O35 72.5(4) . . ?
O12 W7 O35 73.1(4) . . ?
O28 W7 O35 83.5(4) . . ?
O34 W7 O35 84.7(5) . . ?
O36 W8 O15 102.3(6) . . ?
O36 W8 O16 101.3(6) . . ?
O15 W8 O16 90.0(6) . . ?
O36 W8 O34 101.6(6) . . ?
O15 W8 O34 87.9(5) . . ?
O16 W8 O34 156.9(5) . . ?
O36 W8 O9 102.4(6) . . ?
O15 W8 O9 155.1(5) . . ?
O16 W8 O9 88.2(5) . . ?
O34 W8 O9 84.1(5) . . ?
O36 W8 O37 171.6(6) . . ?
O15 W8 O37 71.5(5) . . ?
O16 W8 O37 73.4(5) . . ?
O34 W8 O37 84.1(5) . . ?
O9 W8 O37 84.2(4) . . ?
O31 W9 O27 100.8(6) . . ?
O31 W9 O7 101.8(6) . . ?
O27 W9 O7 89.6(5) . . ?
O31 W9 O28 102.8(6) . . ?
O27 W9 O28 87.9(5) . . ?
O7 W9 O28 155.3(5) . . ?
O31 W9 O9 103.0(6) . . ?
O27 W9 O9 156.1(5) . . ?
O7 W9 O9 87.4(5) . . ?
O28 W9 O9 85.0(5) . . ?
O31 W9 O42 170.9(5) . . ?
O27 W9 O42 72.7(4) . . ?
O7 W9 O42 72.3(4) . . ?
O28 W9 O42 83.5(4) . . ?
O9 W9 O42 83.8(4) . . ?
O2 Ni1 O1 94.8(5) . . ?
O2 Ni1 O5 85.7(5) . . ?
O1 Ni1 O5 169.2(5) . . ?
O2 Ni1 O6 92.0(5) . 1_455 ?
O1 Ni1 O6 102.1(5) . 1_455 ?
O5 Ni1 O6 88.6(5) . 1_455 ?
O2 Ni1 O4 170.4(5) . . ?
O1 Ni1 O4 82.0(5) . . ?
O5 Ni1 O4 95.8(5) . . ?
O6 Ni1 O4 97.4(5) 1_455 . ?
O2 Ni1 O14 83.3(4) . . ?
O1 Ni1 O14 81.8(4) . . ?
O5 Ni1 O14 87.6(4) . . ?
O6 Ni1 O14 174.2(5) 1_455 . ?
O4 Ni1 O14 87.3(4) . . ?
O2 Ni1 Ni3 43.1(3) . 1_455 ?
O1 Ni1 Ni3 137.8(3) . 1_455 ?
O5 Ni1 Ni3 44.1(3) . 1_455 ?
O6 Ni1 Ni3 81.5(4) 1_455 1_455 ?
O4 Ni1 Ni3 139.8(3) . 1_455 ?
O14 Ni1 Ni3 92.8(3) . 1_455 ?
O3 Ni2 O2 94.5(4) . . ?
O3 Ni2 O26 96.7(5) . . ?
O2 Ni2 O26 96.6(5) . . ?
O3 Ni2 O20 83.8(5) . . ?
O2 Ni2 O20 172.7(5) . . ?
O26 Ni2 O20 90.7(5) . . ?
O3 Ni2 O10 170.0(5) . . ?
O2 Ni2 O10 82.9(4) . . ?
O26 Ni2 O10 93.2(5) . . ?
O20 Ni2 O10 97.6(5) . . ?
O3 Ni2 O14 81.1(5) . . ?
O2 Ni2 O14 82.8(4) . . ?
O26 Ni2 O14 177.7(5) . . ?
O20 Ni2 O14 89.9(4) . . ?
O10 Ni2 O14 89.0(4) . . ?
O29 Ni3 O2 91.2(5) . 1_655 ?
O29 Ni3 N2 99.0(6) . . ?
O2 Ni3 N2 96.0(6) 1_655 . ?
O29 Ni3 O5 84.1(5) . 1_655 ?
O2 Ni3 O5 83.1(5) 1_655 1_655 ?
N2 Ni3 O5 176.8(6) . 1_655 ?
O29 Ni3 N3 89.3(6) . . ?
O2 Ni3 N3 179.1(6) 1_655 . ?
N2 Ni3 N3 84.6(6) . . ?
O5 Ni3 N3 96.2(5) 1_655 . ?
O29 Ni3 O10 166.0(5) . 1_655 ?
O2 Ni3 O10 79.9(4) 1_655 1_655 ?
N2 Ni3 O10 92.7(6) . 1_655 ?
O5 Ni3 O10 84.1(4) 1_655 1_655 ?
N3 Ni3 O10 99.4(5) . 1_655 ?
O29 Ni3 Ni1 78.3(4) . 1_655 ?
O2 Ni3 Ni1 41.7(3) 1_655 1_655 ?
N2 Ni3 Ni1 136.9(5) . 1_655 ?
O5 Ni3 Ni1 42.8(3) 1_655 1_655 ?
N3 Ni3 Ni1 137.8(5) . 1_655 ?
O10 Ni3 Ni1 87.9(3) 1_655 1_655 ?
O3 Ni4 O1 95.3(5) . . ?
O3 Ni4 O38 95.4(5) . . ?
O1 Ni4 O38 101.4(5) . . ?
O3 Ni4 O8 173.4(5) . . ?
O1 Ni4 O8 84.3(5) . . ?
O38 Ni4 O8 91.1(5) . . ?
O3 Ni4 O18 82.8(5) . . ?
O1 Ni4 O18 170.2(5) . . ?
O38 Ni4 O18 88.4(5) . . ?
O8 Ni4 O18 96.5(5) . . ?
O3 Ni4 O14 83.3(4) . . ?
O1 Ni4 O14 83.2(4) . . ?
O38 Ni4 O14 175.4(5) . . ?
O8 Ni4 O14 90.1(5) . . ?
O18 Ni4 O14 87.0(4) . . ?
O3 Ni4 Ni6 41.6(3) . . ?
O1 Ni4 Ni6 136.5(3) . . ?
O38 Ni4 Ni6 82.1(4) . . ?
O8 Ni4 Ni6 139.2(3) . . ?
O18 Ni4 Ni6 43.5(3) . . ?
O14 Ni4 Ni6 94.1(3) . . ?
O1 Ni5 N1 175.0(6) . . ?
O1 Ni5 N4 93.4(6) . . ?
N1 Ni5 N4 85.4(7) . . ?
O1 Ni5 O4 81.2(5) . . ?
N1 Ni5 O4 99.7(6) . . ?
N4 Ni5 O4 173.6(6) . . ?
O1 Ni5 O30 91.3(6) . . ?
N1 Ni5 O30 93.6(7) . . ?
N4 Ni5 O30 97.1(7) . . ?
O4 Ni5 O30 86.6(6) . . ?
O1 Ni5 O8 81.0(4) . . ?
N1 Ni5 O8 94.2(6) . . ?
N4 Ni5 O8 90.1(6) . . ?
O4 Ni5 O8 85.6(4) . . ?
O30 Ni5 O8 169.8(6) . . ?
O3 Ni6 N5 95.1(6) . . ?
O3 Ni6 O18 82.5(5) . . ?
N5 Ni6 O18 176.1(6) . . ?
O3 Ni6 N6 172.0(6) . . ?
N5 Ni6 N6 83.4(6) . . ?
O18 Ni6 N6 98.5(5) . . ?
O3 Ni6 O33 93.9(5) . . ?
N5 Ni6 O33 101.0(6) . . ?
O18 Ni6 O33 82.3(5) . . ?
N6 Ni6 O33 94.2(6) . . ?
O3 Ni6 O20 78.4(4) . . ?
N5 Ni6 O20 95.0(5) . . ?
O18 Ni6 O20 81.5(5) . . ?
N6 Ni6 O20 93.9(5) . . ?
O33 Ni6 O20 162.8(5) . . ?
O3 Ni6 Ni4 40.7(3) . . ?
N5 Ni6 Ni4 134.4(4) . . ?
O18 Ni6 Ni4 44.0(3) . . ?
N6 Ni6 Ni4 142.0(5) . . ?
O33 Ni6 Ni4 77.3(4) . . ?
O20 Ni6 Ni4 87.1(3) . . ?
O35 P1 O14 110.0(7) . . ?
O35 P1 O42 108.7(6) . . ?
O14 P1 O42 111.4(7) . . ?
O35 P1 O37 108.2(7) . . ?
O14 P1 O37 110.0(6) . . ?
O42 P1 O37 108.4(6) . . ?
Ni5 O1 Ni4 99.7(5) . . ?
Ni5 O1 Ni1 100.3(5) . . ?
Ni4 O1 Ni1 102.6(5) . . ?
Ni1 O2 Ni2 103.5(5) . . ?
Ni1 O2 Ni3 95.2(5) . 1_455 ?
Ni2 O2 Ni3 101.1(4) . 1_455 ?
Ni4 O3 Ni6 97.7(5) . . ?
Ni4 O3 Ni2 104.3(5) . . ?
Ni6 O3 Ni2 103.9(5) . . ?
W6 O4 Ni1 134.9(6) . . ?
W6 O4 Ni5 126.2(6) . . ?
Ni1 O4 Ni5 94.8(5) . . ?
W2 O5 Ni1 137.1(7) . . ?
W2 O5 Ni3 128.7(6) . 1_455 ?
Ni1 O5 Ni3 93.0(5) . 1_455 ?
C2 O6 Ni1 122.5(11) . 1_655 ?
W9 O7 W1 124.7(6) . . ?
W5 O8 Ni4 132.4(6) . . ?
W5 O8 Ni5 129.8(7) . . ?
Ni4 O8 Ni5 93.9(5) . . ?
W9 O9 W8 151.9(7) . . ?
W1 O10 Ni2 134.4(6) . . ?
W1 O10 Ni3 126.1(6) . 1_455 ?
Ni2 O10 Ni3 95.3(4) . 1_455 ?
W2 O11 W6 122.7(7) . . ?
W7 O12 W4 125.7(6) . . ?
W7 O13 W5 126.0(6) . . ?
P1 O14 Ni4 125.1(6) . . ?
P1 O14 Ni2 122.3(6) . . ?
Ni4 O14 Ni2 91.1(4) . . ?
P1 O14 Ni1 125.6(7) . . ?
Ni4 O14 Ni1 92.2(4) . . ?
Ni2 O14 Ni1 90.4(4) . . ?
W8 O15 W6 126.2(7) . . ?
W8 O16 W2 123.9(6) . . ?
W3 O17 W4 147.4(6) . . ?
W4 O18 Ni6 128.0(6) . . ?
W4 O18 Ni4 138.9(7) . . ?
Ni6 O18 Ni4 92.5(5) . . ?
W1 O19 W2 147.7(7) . . ?
W3 O20 Ni2 134.3(7) . . ?
W3 O20 Ni6 128.6(6) . . ?
Ni2 O20 Ni6 92.9(5) . . ?
W1 O21 W3 123.5(6) . . ?
W6 O22 W5 149.9(7) . . ?
W5 O25 W4 124.0(6) . . ?
W9 O27 W3 126.0(6) . . ?
W7 O28 W9 152.8(7) . . ?
C2 O29 Ni3 130.9(12) . . ?
C6 O33 Ni6 123.4(11) . . ?
W7 O34 W8 152.0(7) . . ?
P1 O35 W5 125.7(6) . . ?
P1 O35 W4 125.8(7) . . ?
W5 O35 W4 88.3(4) . . ?
P1 O35 W7 126.9(7) . . ?
W5 O35 W7 89.5(4) . . ?
W4 O35 W7 88.4(4) . . ?
P1 O37 W6 124.4(6) . . ?
P1 O37 W2 124.9(6) . . ?
W6 O37 W2 89.8(4) . . ?
P1 O37 W8 126.8(6) . . ?
W6 O37 W8 90.5(4) . . ?
W2 O37 W8 89.2(4) . . ?
C5 N1 Ni5 103.9(13) . . ?
C14 N2 Ni3 105.6(12) . . ?
C6 O38 Ni4 119.4(11) . . ?
C13 N3 Ni3 105.4(12) . . ?
C3 N4 Ni5 103.3(13) . . ?
C12 N5 Ni6 109.7(13) . . ?
C7 C1 C9 118.4(17) . . ?
C7 C1 C2 120.7(16) . . ?
C9 C1 C2 120.9(17) . . ?
C11 N6 Ni6 107.6(12) . . ?
O29 C2 O6 125.2(16) . . ?
O29 C2 C1 115.5(16) . . ?
O6 C2 C1 119.3(16) . . ?
C5 C3 N4 109(2) . . ?
C8 C4 C10 120.1(16) . . ?
C3 C5 N1 110.8(18) . . ?
O38 C6 O33 126.1(17) . . ?
O38 C6 C8 118.7(16) . . ?
O33 C6 C8 115.1(15) . . ?
C1 C7 C8 122.9(17) . . ?
C7 C8 C4 119.9(17) . . ?
C7 C8 C6 120.6(16) . . ?
C4 C8 C6 119.1(16) . . ?
P1 O42 W1 125.1(6) . . ?
P1 O42 W3 124.9(6) . . ?
W1 O42 W3 90.5(4) . . ?
P1 O42 W9 126.2(7) . . ?
W1 O42 W9 89.9(4) . . ?
W3 O42 W9 89.1(3) . . ?
C1 C9 C10 121.4(17) . . ?
N7 C10 C4 122.0(17) . . ?
N7 C10 C9 120.7(17) . . ?
C4 C10 C9 117.2(16) . . ?
N6 C11 C12 114.8(18) . . ?
N5 C12 C11 108.3(18) . . ?
C14 C13 N3 116.0(18) . . ?
C13 C14 N2 112.2(18) . . ?
C15 N8 Ni7 93.6(15) . . ?
C15 N8 Ni8 113.4(15) . . ?
C18 N9 Ni8 108.9(17) . . ?
C18 N9 Ni7 122.2(16) . . ?
N8 C15 C16 112(2) . . ?
N8 C15 Ni7 44.6(11) . . ?
C16 C15 Ni7 67.0(14) . . ?
N11 C16 C15 112(2) . . ?
N11 C16 Ni7 43.5(12) . . ?
C15 C16 Ni7 72.8(14) . . ?
C17 N10 Ni8 110.7(17) . . ?
C17 N10 Ni7 124.9(17) . . ?
N10 C17 C18 106(2) . . ?
N9 C18 C17 108(2) . . ?
C16 N11 Ni7 94.2(17) . . ?
C16 N11 Ni8 114.3(17) . . ?
N11 Ni7 N8 119.8(14) . . ?
N11 Ni7 C16 42.3(9) . . ?
N8 Ni7 C16 82.1(10) . . ?
N11 Ni7 C15 80.0(11) . . ?
N8 Ni7 C15 41.8(8) . . ?
C16 Ni7 C15 40.2(6) . . ?
N11 Ni7 N10 85.1(11) . . ?
N8 Ni7 N10 153.2(12) . . ?
C16 Ni7 N10 124.6(10) . . ?
C15 Ni7 N10 164.8(10) . . ?
N11 Ni7 N9 149.7(12) . . ?
N8 Ni7 N9 87.9(10) . . ?
C16 Ni7 N9 167.9(10) . . ?
C15 Ni7 N9 129.4(9) . . ?
N10 Ni7 N9 65.8(8) . . ?
N10 Ni8 N9 94.5(11) . . ?
N10 Ni8 N11 89.8(11) . . ?
N9 Ni8 N11 174.5(11) . . ?
N10 Ni8 N8 171.0(10) . . ?
N9 Ni8 N8 94.4(9) . . ?
N11 Ni8 N8 81.2(9) . . ?

_refine_diff_density_max         1.779
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.256



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1856073'
_audit_update_record             
;
2018-07-14 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H69 N10 Na Ni7 O91 P2 W21'
_chemical_formula_weight         6238.58

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.947(3)
_cell_length_b                   20.737(5)
_cell_length_c                   22.751(4)
_cell_angle_alpha                97.442(10)
_cell_angle_beta                 90.630(9)
_cell_angle_gamma                93.308(10)
_cell_volume                     6045(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9368
_cell_measurement_theta_min      2.2849
_cell_measurement_theta_max      25.0962

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.427
_exptl_crystal_F_000             5532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    21.072
_shelx_estimated_absorpt_T_min   0.081
_shelx_estimated_absorpt_T_max   0.101
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_T_max  0.101
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            172794
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.486
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_full        25.149
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             21441
_reflns_number_gt                15621
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1045P)²+1036.6914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21441
_refine_ls_number_parameters     1417
_refine_ls_number_restraints     3501
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2539
_refine_ls_wR_factor_gt          0.2191
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W001 W 0.14365(10) 0.18444(6) 0.86985(5) 0.0325(3) Uani 1 1 d . . . . .
W002 W 0.39025(9) 0.19636(6) 0.79145(5) 0.0319(3) Uani 1 1 d . . . . .
W003 W 0.38812(9) 0.19452(6) 0.64031(5) 0.0319(3) Uani 1 1 d . . . . .
W004 W 0.13895(10) 0.18127(6) 0.55784(5) 0.0325(3) Uani 1 1 d . . . . .
W005 W 0.65447(9) 0.51771(6) 0.64015(5) 0.0331(3) Uani 1 1 d . . . . .
W006 W 0.41577(9) 0.59664(7) 0.65043(6) 0.0339(3) Uani 1 1 d . . . . .
W007 W 0.84282(9) 0.55580(7) 0.75762(6) 0.0348(3) Uani 1 1 d . . . . .
W008 W -0.08622(9) 0.17559(6) 0.79381(6) 0.0327(3) Uani 1 1 d . . . . .
W009 W -0.08790(10) 0.17414(6) 0.63161(5) 0.0322(3) Uani 1 1 d . . . . .
W00A W 0.46920(9) 0.47863(6) 0.74920(6) 0.0356(3) Uani 1 1 d . . . . .
W00B W 0.65513(10) 0.51916(7) 0.86557(6) 0.0367(3) Uani 1 1 d . . . . .
W00C W 0.06593(11) 0.04083(6) 0.61682(6) 0.0382(3) Uani 1 1 d . . . . .
W00D W 0.06664(11) 0.04267(6) 0.77976(6) 0.0395(3) Uani 1 1 d . . . . .
W00E W 0.31644(11) 0.05332(6) 0.70062(6) 0.0393(3) Uani 1 1 d . . . . .
W00F W 0.36772(11) 0.71264(7) 0.77465(6) 0.0419(3) Uani 1 1 d . . . . .
W00G W 0.55222(12) 0.75058(7) 0.66876(6) 0.0455(4) Uani 1 1 d . . . . .
W00H W 0.79230(11) 0.67096(9) 0.65946(6) 0.0488(4) Uani 1 1 d . . . . .
W00I W 0.74623(13) 0.78928(8) 0.78596(8) 0.0539(4) Uani 1 1 d . . . . .
W00J W 0.42238(12) 0.59685(8) 0.87121(7) 0.0510(4) Uani 1 1 d . . . . .
W00K W 0.56060(16) 0.75111(8) 0.89068(7) 0.0608(5) Uani 1 1 d . . . . .
W00L W 0.79135(15) 0.67320(11) 0.88037(8) 0.0688(5) Uani 1 1 d . . . . .
Ni0M Ni 0.0768(3) 0.32006(17) 0.66007(14) 0.0216(7) Uani 1 1 d . . . . .
Ni0N Ni 0.0785(2) 0.32153(17) 0.79811(14) 0.0220(7) Uani 1 1 d . . . . .
Ni0O Ni 0.2893(2) 0.32916(17) 0.73042(13) 0.0207(7) Uani 1 1 d . . . . .
Ni0P Ni 0.2744(3) 0.33712(19) 0.87019(15) 0.0286(8) Uani 1 1 d . . . . .
Ni0Q Ni 0.2709(3) 0.33495(18) 0.59284(15) 0.0273(8) Uani 1 1 d . . . . .
Ni0R Ni -0.1287(3) 0.31800(19) 0.72813(18) 0.0323(8) Uani 1 1 d . . . . .
Ni0S Ni -0.1623(4) 0.2208(3) 0.4055(2) 0.0620(14) Uani 1 1 d . . . . .
P0T P 0.6060(4) 0.6344(3) 0.7662(2) 0.0045(7) Uani 1 1 d . . . . .
P0U P 0.1482(4) 0.1879(3) 0.7146(2) 0.0045(7) Uani 1 1 d . . . . .
O00V O 0.1458(16) 0.2632(10) 0.7233(9) 0.0354(18) Uani 1 1 d . U . . .
O00X O -0.0549(16) 0.2607(11) 0.7868(10) 0.0381(19) Uani 1 1 d . U . . .
O00Y O 0.2132(16) 0.3731(11) 0.6724(10) 0.039(2) Uani 1 1 d . U . . .
O00Z O 0.2138(17) 0.3735(11) 0.7991(10) 0.0402(19) Uani 1 1 d . U . . .
O010 O 0.0119(16) 0.3677(11) 0.7344(9) 0.037(2) Uani 1 1 d . U . . .
O011 O 0.0950(16) 0.1608(10) 0.7659(9) 0.0364(19) Uani 1 1 d . U . . .
O012 O 0.4056(18) 0.4029(12) 0.7376(10) 0.046(2) Uani 1 1 d . U . . .
O013 O 0.1144(17) 0.0855(11) 0.5539(10) 0.040(2) Uani 1 1 d . U . . .
O014 O 0.2787(16) 0.1707(10) 0.8405(9) 0.037(2) Uani 1 1 d . U . . .
O015 O 0.2586(16) 0.1693(10) 0.7123(9) 0.0367(19) Uani 1 1 d . U . . .
O016 O -0.0553(16) 0.2601(10) 0.6575(10) 0.038(2) Uani 1 1 d . U . . .
O017 O 0.3490(17) 0.2775(11) 0.7936(10) 0.0394(19) Uani 1 1 d . U . . .
O018 O 0.3912(16) 0.0990(10) 0.6469(10) 0.038(2) Uani 1 1 d . U . . .
O019 O 0.1720(17) 0.3890(11) 0.5513(10) 0.042(2) Uani 1 1 d . U . . .
O01A O 0.3471(17) 0.2760(11) 0.6554(10) 0.0398(19) Uani 1 1 d . U . . .
O01B O 0.0255(17) 0.3809(11) 0.6042(10) 0.040(2) Uani 1 1 d . U . . .
O01C O 0.0915(17) 0.1595(10) 0.6568(10) 0.0384(19) Uani 1 1 d . U . . .
O01D O 0.2062(17) 0.0396(10) 0.7558(10) 0.039(2) Uani 1 1 d . U . . .
O01E O 0.1155(17) 0.0877(11) 0.8520(10) 0.039(2) Uani 1 1 d . U . . .
O01F O 0.2805(17) 0.1698(11) 0.5857(10) 0.039(2) Uani 1 1 d . U . . .
O01G O -0.0077(17) 0.1847(11) 0.8669(10) 0.040(2) Uani 1 1 d . U . . .
O01H O -0.0624(18) 0.0789(11) 0.6111(10) 0.044(2) Uani 1 1 d . U . . .
O01I O 0.3907(17) 0.1002(10) 0.7629(10) 0.038(2) Uani 1 1 d . U . . .
O01J O -0.1129(17) 0.1551(11) 0.7102(10) 0.041(2) Uani 1 1 d . U . . .
O01K O 0.1535(16) 0.2675(11) 0.8524(9) 0.0383(19) Uani 1 1 d . U . . .
O01L O 0.1469(17) 0.2643(11) 0.5939(10) 0.0396(19) Uani 1 1 d . U . . .
O01M O 0.4564(16) 0.2034(10) 0.7173(9) 0.037(2) Uani 1 1 d . U . . .
O01N O 0.0343(17) 0.0294(11) 0.6966(10) 0.041(2) Uani 1 1 d . U . . .
O01O O 0.0293(16) 0.3820(11) 0.8689(9) 0.039(2) Uani 1 1 d . U . . .
O01P O -0.0134(18) 0.1806(11) 0.5608(10) 0.044(2) Uani 1 1 d . U . . .
O01Q O 0.1759(17) 0.3909(11) 0.9247(10) 0.043(2) Uani 1 1 d . U . . .
O01R O -0.2108(17) 0.1772(11) 0.8200(10) 0.043(4) Uani 1 1 d . U . . .
O01S O -0.0623(17) 0.0832(11) 0.7928(10) 0.041(2) Uani 1 1 d . U . . .
O01T O 0.4933(16) 0.2041(11) 0.8393(10) 0.042(4) Uani 1 1 d . U . . .
O01V O 0.2069(17) 0.0384(11) 0.6418(10) 0.040(2) Uani 1 1 d . U . . .
O01W O 0.768(2) 0.5027(14) 0.6920(12) 0.060(2) Uani 1 1 d . U . . .
O01X O 0.758(2) 0.5082(14) 0.8046(12) 0.059(2) Uani 1 1 d . U . . .
O01Y O 0.1666(19) 0.1934(12) 0.9453(10) 0.050(5) Uani 1 1 d . U . . .
O01Z O 0.574(2) 0.4709(13) 0.6917(12) 0.0565(19) Uani 1 1 d . U . . .
O020 O 0.037(2) -0.0371(13) 0.5804(11) 0.055(5) Uani 1 1 d . U . . .
O021 O 0.674(2) 0.4603(13) 0.5815(11) 0.055(5) Uani 1 1 d . U . . .
O022 O 0.335(2) 0.6491(14) 0.7057(12) 0.060(2) Uani 1 1 d . U . . .
O023 O 0.568(2) 0.4617(13) 0.8075(12) 0.057(2) Uani 1 1 d . U . . .
O024 O 0.873(2) 0.6188(14) 0.8204(13) 0.062(2) Uani 1 1 d . U . . .
N025 N 0.387(2) 0.4056(15) 0.5905(13) 0.048(2) Uani 1 1 d . U . . .
O026 O 0.688(4) 0.607(3) 0.727(2) 0.0594(19) Uani 0.5 1 d . U P . .
O027 O 0.471(2) 0.6773(14) 0.6292(12) 0.060(2) Uani 1 1 d . U . . .
O028 O 0.1558(19) 0.1869(12) 0.4834(10) 0.048(5) Uani 1 1 d . U . . .
O029 O 0.685(2) 0.4628(12) 0.9084(11) 0.051(5) Uani 1 1 d . U . . .
O02A O 0.482(2) 0.6778(14) 0.9062(12) 0.061(2) Uani 1 1 d . U . . .
O02B O 0.324(2) 0.5765(15) 0.5968(12) 0.064(5) Uani 1 1 d . U . . .
O02C O 0.041(2) -0.0345(12) 0.8001(11) 0.053(5) Uani 1 1 d . U . . .
N02D N 0.332(2) 0.2916(14) 0.5132(12) 0.044(2) Uani 1 1 d . U . . .
O02E O 0.535(3) 0.8089(15) 0.9496(13) 0.072(6) Uani 1 1 d . U . . .
O02F O 0.531(2) 0.5574(13) 0.6192(12) 0.058(2) Uani 1 1 d . U . . .
C02G C 0.084(3) 0.4006(17) 0.5634(15) 0.042(2) Uani 1 1 d . U . . .
N02H N 0.339(2) 0.2957(14) 0.9407(13) 0.045(2) Uani 1 1 d . U . . .
O02I O 0.401(2) 0.5305(13) 0.6981(12) 0.057(2) Uani 1 1 d . U . . .
O02J O 0.393(2) 0.5236(13) 0.8085(12) 0.056(2) Uani 1 1 d . U . . .
O02K O 0.732(2) 0.5913(14) 0.6197(12) 0.061(2) Uani 1 1 d . U . . .
N02L N 0.392(2) 0.4108(15) 0.8899(13) 0.049(2) Uani 1 1 d . U . . .
O02M O -0.176(2) 0.3745(13) 0.6649(12) 0.058(5) Uani 1 1 d . U . . .
N02N N -0.1820(19) 0.3720(14) 0.8032(13) 0.046(3) Uani 1 1 d D U . . .
O02O O 0.561(4) 0.581(3) 0.800(2) 0.0585(19) Uani 0.5 1 d . U P . .
O02P O 0.435(2) 0.7626(14) 0.7192(12) 0.062(2) Uani 1 1 d . U . . .
O02Q O 0.454(2) 0.7606(14) 0.8328(13) 0.063(2) Uani 1 1 d . U . . .
O02R O 0.644(2) 0.8070(14) 0.8450(13) 0.063(2) Uani 1 1 d . U . . .
O02S O 0.530(2) 0.5502(14) 0.8970(12) 0.059(2) Uani 1 1 d . U . . .
O02T O 0.634(2) 0.7964(14) 0.7302(13) 0.063(2) Uani 1 1 d . U . . .
O02U O 0.953(2) 0.5141(14) 0.7529(14) 0.066(6) Uani 1 1 d . U . . .
O02V O 0.873(2) 0.6170(14) 0.7034(13) 0.062(2) Uani 1 1 d . U . . .
O02W O 0.826(2) 0.7471(14) 0.8400(13) 0.064(2) Uani 1 1 d . U . . .
O02X O 0.887(2) 0.6905(16) 0.9390(14) 0.073(6) Uani 1 1 d . U . . .
O02Y O 0.729(2) 0.5895(14) 0.8994(12) 0.061(2) Uani 1 1 d . U . . .
C02Z C 0.092(2) 0.4758(16) 1.0097(14) 0.039(3) Uani 1 1 d . U . . .
H02Z H 0.153648 0.457965 1.018203 0.047 Uiso 1 1 calc R U . . .
O030 O 0.344(2) 0.6475(14) 0.8220(12) 0.061(2) Uani 1 1 d . U . . .
O031 O 0.668(2) 0.7034(14) 0.6382(12) 0.062(2) Uani 1 1 d . U . . .
O032 O 0.684(2) 0.7203(14) 0.9168(13) 0.063(2) Uani 1 1 d . U . . .
O033 O 0.815(2) 0.7361(14) 0.7215(13) 0.064(2) Uani 1 1 d . U . . .
O034 O 0.658(4) 0.689(3) 0.814(2) 0.061(2) Uani 0.5 1 d . U P . .
C035 C 0.041(3) 0.4513(17) 0.5293(15) 0.043(3) Uani 1 1 d . U . . .
O036 O -0.174(2) 0.1469(14) 0.4616(13) 0.068(5) Uani 1 1 d . U . . .
C037 C 0.085(2) 0.4048(17) 0.9134(14) 0.039(3) Uani 1 1 d . U . . .
C038 C -0.090(3) 0.5266(17) 0.5151(14) 0.041(4) Uani 1 1 d . U . . .
H038 H -0.153825 0.543063 0.524958 0.049 Uiso 1 1 calc R U . . .
C039 C 0.041(2) 0.4543(17) 0.9582(14) 0.039(3) Uani 1 1 d . U . . .
O03A O 0.879(2) 0.6906(15) 0.6086(12) 0.064(6) Uani 1 1 d . U . . .
C03B C -0.055(3) 0.4813(17) 0.5478(15) 0.042(3) Uani 1 1 d . U . . .
H03B H -0.090066 0.470079 0.580707 0.050 Uiso 1 1 calc R U . . .
N03D N -0.272(2) 0.2685(13) 0.7180(13) 0.047(3) Uani 1 1 d D U . . .
O03E O 0.807(2) 0.8619(16) 0.7879(14) 0.077(6) Uani 1 1 d . U . . .
O03F O 0.326(2) 0.5808(17) 0.9208(13) 0.074(6) Uani 1 1 d . U . . .
N03G N -0.029(3) 0.1832(18) 0.3712(16) 0.066(4) Uani 1 1 d . U . . .
C03I C 0.053(2) 0.5245(17) 1.0506(15) 0.042(4) Uani 1 1 d . U . . .
H03I H 0.092346 0.541994 1.083887 0.050 Uiso 1 1 calc R U . . .
O2 O -0.2145(19) 0.1744(12) 0.6033(11) 0.051(4) Uani 1 1 d . U . . .
O4 O 0.4905(18) 0.2018(12) 0.5949(10) 0.046(5) Uani 1 1 d . U . . .
O5 O 0.377(2) -0.0185(13) 0.6934(12) 0.056(5) Uani 1 1 d . U . . .
O6 O 0.531(2) 0.8063(13) 0.6238(12) 0.061(5) Uani 1 1 d . U . . .
O7 O 0.260(2) 0.7536(14) 0.7809(14) 0.066(6) Uani 1 1 d . U . . .
O8 O 0.521(4) 0.662(3) 0.731(2) 0.0596(19) Uani 0.5 1 d . U P . .
N10 N -0.239(3) 0.1609(18) 0.3352(16) 0.067(4) Uani 1 1 d . U . . .
O11 O 0.691(4) 0.606(3) 0.797(2) 0.0598(19) Uani 0.5 1 d . U P . .
N12 N -0.085(2) 0.2832(16) 0.4758(14) 0.054(3) Uani 1 1 d . U . . .
C13 C 0.419(3) 0.4045(18) 0.5292(16) 0.050(3) Uani 1 1 d . U . . .
H13A H 0.367759 0.422916 0.506071 0.060 Uiso 1 1 calc R U . . .
H13B H 0.484802 0.429291 0.527098 0.060 Uiso 1 1 calc R U . . .
C15 C 0.430(3) 0.3359(18) 0.5070(16) 0.047(3) Uani 1 1 d . U . . .
H15A H 0.486362 0.320111 0.528258 0.057 Uiso 1 1 calc R U . . .
H15B H 0.447464 0.332355 0.465484 0.057 Uiso 1 1 calc R U . . .
N18 N -0.295(3) 0.2591(17) 0.4402(15) 0.061(3) Uani 1 1 d . U . . .
O19 O 0.520(4) 0.663(3) 0.804(2) 0.0602(19) Uani 0.5 1 d . U P . .
C20 C 0.430(3) 0.4048(19) 0.9491(16) 0.051(3) Uani 1 1 d . U . . .
H20A H 0.381503 0.423211 0.978024 0.061 Uiso 1 1 calc R U . . .
H20B H 0.496044 0.428983 0.956413 0.061 Uiso 1 1 calc R U . . .
O1AA O 0.654(4) 0.686(3) 0.733(2) 0.0609(19) Uani 0.5 1 d . U P . .
O0AA O -0.151(3) 0.3017(16) 0.3508(14) 0.078(6) Uani 1 1 d . U . . .
C11 C -0.055(3) 0.147(2) 0.309(2) 0.068(5) Uani 1 1 d . U . . .
H11A H -0.043195 0.177241 0.280642 0.082 Uiso 1 1 calc R U . . .
H11B H -0.007146 0.112743 0.301058 0.082 Uiso 1 1 calc R U . . .
C12 C 0.441(3) 0.3360(18) 0.9560(17) 0.050(3) Uani 1 1 d . U . . .
H12A H 0.462021 0.332634 0.996523 0.060 Uiso 1 1 calc R U . . .
H12B H 0.495035 0.318885 0.930070 0.060 Uiso 1 1 calc R U . . .
O13 O 0.553(4) 0.585(3) 0.716(2) 0.0592(19) Uani 0.5 1 d . U P . .
C0AA C -0.158(3) 0.119(2) 0.302(2) 0.068(5) Uani 1 1 d . U . . .
H0AA H -0.160906 0.076750 0.316003 0.082 Uiso 1 1 calc R U . . .
H0AB H -0.176126 0.112402 0.260172 0.082 Uiso 1 1 calc R U . . .
C3AA C -0.167(3) 0.3260(19) 0.5013(17) 0.052(3) Uani 1 1 d . U . . .
H3AA H -0.147622 0.343645 0.541687 0.062 Uiso 1 1 calc R U . . .
H3AB H -0.171615 0.362219 0.478512 0.062 Uiso 1 1 calc R U . . .
O0A O 1.1551(18) 0.7772(13) 0.9672(9) 0.050(6) Uani 1 1 d . . . . .
C5AA C -0.267(3) 0.292(2) 0.5011(18) 0.059(4) Uani 1 1 d . U . . .
H5AA H -0.318389 0.322441 0.514228 0.071 Uiso 1 1 calc R U . . .
H5AB H -0.265628 0.259722 0.528349 0.071 Uiso 1 1 calc R U . . .
O4AA O 1.018(2) 0.7131(15) 0.7787(13) 0.069(3) Uani 1 1 d . U . . .
Na1 Na -0.3336(11) -0.0155(7) 0.5736(6) 0.052(3) Uani 1 1 d . U . . .
O1 O -0.203(4) -0.008(3) 0.536(3) 0.057(3) Uani 0.5 1 d . U P . .
O26 O -0.213(5) -0.113(3) 0.636(3) 0.075(9) Uani 0.5 1 d . U P . .
O42 O -0.394(4) -0.040(3) 0.481(2) 0.058(4) Uani 0.5 1 d . U P . .
O73 O -0.242(3) 0.0096(16) 0.6808(16) 0.083(5) Uani 1 1 d . U . . .
O2AA O -0.312(4) -0.047(3) 0.458(2) 0.058(4) Uani 0.5 1 d . U P . .
C10 C -0.346(2) 0.3200(17) 0.7422(13) 0.052(4) Uani 1 1 d D U . . .
H10A H -0.344257 0.357120 0.720275 0.063 Uiso 1 1 calc R U . . .
H10B H -0.416275 0.302448 0.745409 0.063 Uiso 1 1 calc R U . . .
C1AA C -0.290(2) 0.3338(17) 0.8000(14) 0.050(3) Uani 1 1 d D U . . .
H1AA H -0.281519 0.292512 0.814508 0.060 Uiso 1 1 calc R U . . .
H1AB H -0.335138 0.358199 0.827411 0.060 Uiso 1 1 calc R U . . .
O28 O -0.281(4) -0.108(3) 0.595(3) 0.059(4) Uani 0.5 1 d . U P . .
O58 O -0.182(4) 0.026(3) 0.538(2) 0.055(3) Uani 0.5 1 d . U P . .
O94 O -0.381(4) 0.074(3) 0.619(3) 0.060(4) Uani 0.5 1 d . U P . .
O95 O -0.378(4) 0.087(3) 0.560(3) 0.059(4) Uani 0.5 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W001 O01Y 1.72(2) . ?
W001 O01K 1.81(2) . ?
W001 O014 1.90(2) . ?
W001 O01G 1.96(2) . ?
W001 O01E 2.01(2) . ?
W001 O011 2.42(2) . ?
W002 O01T 1.70(2) . ?
W002 O017 1.79(2) . ?
W002 O01M 1.92(2) . ?
W002 O014 1.93(2) . ?
W002 O01I 2.02(2) . ?
W002 O015 2.45(2) . ?
W003 O4 1.70(2) . ?
W003 O01A 1.79(2) . ?
W003 O01F 1.86(2) . ?
W003 O01M 1.94(2) . ?
W003 O018 2.01(2) . ?
W003 O015 2.44(2) . ?
W004 O028 1.73(2) . ?
W004 O01L 1.81(2) . ?
W004 O01F 1.97(2) . ?
W004 O01P 1.97(2) . ?
W004 O013 1.98(2) . ?
W004 O01C 2.43(2) . ?
W005 O021 1.70(2) . ?
W005 O02K 1.89(3) . ?
W005 O01Z 1.90(3) . ?
W005 O02F 1.93(3) . ?
W005 O01W 1.94(3) . ?
W005 O13 2.51(6) . ?
W006 O02B 1.69(3) . ?
W006 O02F 1.84(3) . ?
W006 O02I 1.86(3) . ?
W006 O027 1.90(3) . ?
W006 O022 1.92(3) . ?
W006 O13 2.36(5) . ?
W006 O8 2.48(6) . ?
W007 O02U 1.71(3) . ?
W007 O024 1.83(3) . ?
W007 O01X 1.87(3) . ?
W007 O02V 1.91(3) . ?
W007 O01W 1.95(3) . ?
W007 O11 2.40(6) . ?
W007 O026 2.45(6) . ?
W008 O01R 1.73(2) . ?
W008 O00X 1.82(2) . ?
W008 O01J 1.92(2) . ?
W008 O01G 1.92(2) . ?
W008 O01S 1.96(2) . ?
W008 O011 2.46(2) . ?
W009 O2 1.75(2) . ?
W009 O016 1.83(2) . ?
W009 O01P 1.90(2) . ?
W009 O01J 1.91(2) . ?
W009 O01H 2.02(2) . ?
W009 O01C 2.43(2) . ?
W00A O012 1.72(2) . ?
W00A O02J 1.87(3) . ?
W00A O01Z 1.90(3) . ?
W00A O023 1.91(3) . ?
W00A O02I 1.92(3) . ?
W00A O02O 2.51(6) . ?
W00B O029 1.68(2) . ?
W00B O02Y 1.78(3) . ?
W00B O02S 1.89(3) . ?
W00B O01X 1.93(3) . ?
W00B O023 1.96(3) . ?
W00B O02O 2.46(5) . ?
W00C O020 1.74(2) . ?
W00C O01H 1.89(2) . ?
W00C O013 1.90(2) . ?
W00C O01N 1.91(2) . ?
W00C O01V 1.91(2) . ?
W00C O01C 2.51(2) . ?
W00D O02C 1.74(2) . ?
W00D O01E 1.87(2) . ?
W00D O01D 1.89(2) . ?
W00D O01N 1.92(2) . ?
W00D O01S 1.92(2) . ?
W00D O011 2.52(2) . ?
W00E O5 1.71(3) . ?
W00E O01I 1.84(2) . ?
W00E O018 1.88(2) . ?
W00E O01V 1.92(2) . ?
W00E O01D 1.94(2) . ?
W00F O7 1.67(3) . ?
W00F O030 1.85(3) . ?
W00F O02Q 1.87(3) . ?
W00F O02P 1.92(3) . ?
W00F O022 1.94(3) . ?
W00F O19 2.41(6) . ?
W00F O8 2.46(6) . ?
W00G O6 1.67(2) . ?
W00G O02T 1.87(3) . ?
W00G O027 1.91(3) . ?
W00G O02P 1.92(3) . ?
W00G O031 1.93(3) . ?
W00G O8 2.49(5) . ?
W00G O1AA 2.52(6) . ?
W00H O03A 1.69(3) . ?
W00H O033 1.83(3) . ?
W00H O031 1.86(3) . ?
W00H O02K 1.90(3) . ?
W00H O02V 1.94(3) . ?
W00H O1AA 2.47(6) . ?
W00H O026 2.52(5) . ?
W00I O03E 1.66(3) . ?
W00I O02R 1.91(3) . ?
W00I O02W 1.92(3) . ?
W00I O02T 1.94(3) . ?
W00I O033 1.97(3) . ?
W00I O034 2.47(6) . ?
W00J O03F 1.74(3) . ?
W00J O02S 1.87(3) . ?
W00J O02A 1.88(3) . ?
W00J O030 1.95(3) . ?
W00J O02J 1.96(3) . ?
W00J O02O 2.44(5) . ?
W00J O19 2.48(6) . ?
W00K O02E 1.73(3) . ?
W00K O02A 1.85(3) . ?
W00K O032 1.87(3) . ?
W00K O02Q 1.93(3) . ?
W00K O02R 1.95(3) . ?
W00K O034 2.44(6) . ?
W00L O02X 1.80(3) . ?
W00L O032 1.88(3) . ?
W00L O02W 1.92(3) . ?
W00L O02Y 1.98(3) . ?
W00L O024 2.00(3) . ?
W00L O034 2.35(6) . ?
W00L O11 2.51(6) . ?
Ni0M O00Y 2.02(2) . ?
Ni0M O01L 2.03(2) . ?
Ni0M O01B 2.03(2) . ?
Ni0M O016 2.05(2) . ?
Ni0M O010 2.06(2) . ?
Ni0M O00V 2.19(2) . ?
Ni0M Ni0Q 2.978(5) . ?
Ni0N O00Z 2.00(2) . ?
Ni0N O01O 2.04(2) . ?
Ni0N O01K 2.05(2) . ?
Ni0N O010 2.05(2) . ?
Ni0N O00X 2.07(2) . ?
Ni0N O00V 2.18(2) . ?
Ni0N Ni0P 2.984(5) . ?
Ni0O O00Y 1.98(2) . ?
Ni0O O00Z 2.00(2) . ?
Ni0O O017 2.07(2) . ?
Ni0O O012 2.07(2) . ?
Ni0O O01A 2.08(2) . ?
Ni0O O00V 2.24(2) . ?
Ni0P O00Z 2.04(2) . ?
Ni0P O01Q 2.06(2) . ?
Ni0P O01K 2.07(2) . ?
Ni0P N02H 2.10(3) . ?
Ni0P N02L 2.10(3) . ?
Ni0P O017 2.26(2) . ?
Ni0Q O00Y 2.05(2) . ?
Ni0Q O019 2.05(2) . ?
Ni0Q N025 2.05(3) . ?
Ni0Q N02D 2.10(3) . ?
Ni0Q O01L 2.11(2) . ?
Ni0Q O01A 2.25(2) . ?
Ni0R O010 2.03(2) . ?
Ni0R N03D 2.07(3) . ?
Ni0R N02N 2.07(3) . ?
Ni0R O02M 2.08(2) . ?
Ni0R O016 2.14(2) . ?
Ni0R O00X 2.15(2) . ?
Ni0S N03G 2.05(4) . ?
Ni0S N18 2.05(3) . ?
Ni0S N10 2.09(4) . ?
Ni0S O036 2.12(3) . ?
Ni0S N12 2.12(3) . ?
Ni0S O0AA 2.21(3) . ?
P0T O026 1.48(6) . ?
P0T O11 1.49(6) . ?
P0T O1AA 1.50(6) . ?
P0T O02O 1.51(5) . ?
P0T O19 1.52(6) . ?
P0T O8 1.53(5) . ?
P0T O13 1.55(6) . ?
P0T O034 1.58(6) . ?
P0U O015 1.50(2) . ?
P0U O011 1.52(2) . ?
P0U O01C 1.53(2) . ?
P0U O00V 1.55(2) . ?
O019 C02G 1.20(4) . ?
O01B C02G 1.30(4) . ?
O01O C037 1.26(4) . ?
O01Q C037 1.26(4) . ?
N025 C13 1.46(4) . ?
O026 O11 1.58(8) . ?
O026 O1AA 1.72(8) . ?
O026 O13 1.78(7) . ?
N02D C15 1.54(4) . ?
C02G C035 1.51(5) . ?
N02H C12 1.54(4) . ?
N02L C20 1.45(5) . ?
N02N C1AA 1.567(19) . ?
O02O O11 1.73(7) . ?
O02O O19 1.79(8) . ?
C02Z C039 1.35(4) . ?
C02Z C03I 1.40(5) . ?
O034 O11 1.80(8) . ?
C035 C038 1.32(5) 2_566 ?
C035 C03B 1.46(5) . ?
C037 C039 1.49(5) . ?
C038 C03B 1.37(4) . ?
C039 C03I 1.34(4) 2_567 ?
N03D C10 1.524(19) . ?
N03G C11 1.53(5) . ?
O8 O13 1.66(8) . ?
O8 O19 1.67(8) . ?
O8 O1AA 1.76(8) . ?
N10 C0AA 1.54(5) . ?
N12 C3AA 1.49(5) . ?
C13 C15 1.46(5) . ?
N18 C5AA 1.49(5) . ?
C20 C12 1.47(5) . ?
C11 C0AA 1.43(6) . ?
C3AA C5AA 1.43(5) . ?
Na1 O1 1.92(6) . ?
Na1 O94 2.14(5) . ?
Na1 O28 2.18(6) . ?
Na1 O42 2.23(6) . ?
Na1 O58 2.30(6) . ?
Na1 O95 2.29(6) . ?
Na1 O73 2.67(4) . ?
Na1 O2AA 2.64(6) . ?
O1 O58 0.73(6) . ?
O26 O28 1.29(8) . ?
O42 O2AA 1.19(7) . ?
C10 C1AA 1.477(19) . ?
O94 O95 1.41(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O01Y W001 O01K 103.4(11) . . ?
O01Y W001 O014 101.4(11) . . ?
O01K W001 O014 90.5(9) . . ?
O01Y W001 O01G 100.8(11) . . ?
O01K W001 O01G 90.2(9) . . ?
O014 W001 O01G 157.0(9) . . ?
O01Y W001 O01E 101.3(10) . . ?
O01K W001 O01E 155.2(9) . . ?
O014 W001 O01E 86.7(9) . . ?
O01G W001 O01E 83.0(9) . . ?
O01Y W001 O011 172.6(9) . . ?
O01K W001 O011 82.4(8) . . ?
O014 W001 O011 82.9(8) . . ?
O01G W001 O011 74.4(8) . . ?
O01E W001 O011 72.7(8) . . ?
O01T W002 O017 104.2(10) . . ?
O01T W002 O01M 101.7(10) . . ?
O017 W002 O01M 90.2(9) . . ?
O01T W002 O014 102.2(10) . . ?
O017 W002 O014 93.0(9) . . ?
O01M W002 O014 154.3(9) . . ?
O01T W002 O01I 99.5(10) . . ?
O017 W002 O01I 156.2(9) . . ?
O01M W002 O01I 82.7(9) . . ?
O014 W002 O01I 84.2(9) . . ?
O01T W002 O015 169.5(9) . . ?
O017 W002 O015 84.6(9) . . ?
O01M W002 O015 72.3(8) . . ?
O014 W002 O015 82.7(8) . . ?
O01I W002 O015 71.6(8) . . ?
O4 W003 O01A 103.6(11) . . ?
O4 W003 O01F 101.5(11) . . ?
O01A W003 O01F 92.4(10) . . ?
O4 W003 O01M 101.5(10) . . ?
O01A W003 O01M 90.3(9) . . ?
O01F W003 O01M 155.5(9) . . ?
O4 W003 O018 98.8(10) . . ?
O01A W003 O018 157.5(9) . . ?
O01F W003 O018 85.3(9) . . ?
O01M W003 O018 82.9(9) . . ?
O4 W003 O015 169.8(10) . . ?
O01A W003 O015 84.8(9) . . ?
O01F W003 O015 83.6(8) . . ?
O01M W003 O015 72.4(8) . . ?
O018 W003 O015 72.7(8) . . ?
O028 W004 O01L 105.3(11) . . ?
O028 W004 O01F 102.6(10) . . ?
O01L W004 O01F 90.2(9) . . ?
O028 W004 O01P 99.7(11) . . ?
O01L W004 O01P 89.5(10) . . ?
O01F W004 O01P 157.0(9) . . ?
O028 W004 O013 99.5(10) . . ?
O01L W004 O013 155.1(9) . . ?
O01F W004 O013 87.0(9) . . ?
O01P W004 O013 83.6(9) . . ?
O028 W004 O01C 170.2(10) . . ?
O01L W004 O01C 81.9(9) . . ?
O01F W004 O01C 83.8(8) . . ?
O01P W004 O01C 73.4(8) . . ?
O013 W004 O01C 73.2(8) . . ?
O021 W005 O02K 102.3(13) . . ?
O021 W005 O01Z 103.2(13) . . ?
O02K W005 O01Z 154.3(12) . . ?
O021 W005 O02F 104.7(12) . . ?
O02K W005 O02F 88.4(12) . . ?
O01Z W005 O02F 88.4(11) . . ?
O021 W005 O01W 100.0(12) . . ?
O02K W005 O01W 88.6(12) . . ?
O01Z W005 O01W 83.7(11) . . ?
O02F W005 O01W 155.2(12) . . ?
O021 W005 O13 157.2(15) . . ?
O02K W005 O13 92.8(15) . . ?
O01Z W005 O13 64.1(15) . . ?
O02F W005 O13 58.3(15) . . ?
O01W W005 O13 97.3(15) . . ?
O02B W006 O02F 103.6(13) . . ?
O02B W006 O02I 104.3(13) . . ?
O02F W006 O02I 87.5(12) . . ?
O02B W006 O027 100.5(13) . . ?
O02F W006 O027 89.1(12) . . ?
O02I W006 O027 155.0(12) . . ?
O02B W006 O022 98.0(13) . . ?
O02F W006 O022 158.3(12) . . ?
O02I W006 O022 88.7(12) . . ?
O027 W006 O022 85.4(12) . . ?
O02B W006 O13 159.5(17) . . ?
O02F W006 O13 62.4(16) . . ?
O02I W006 O13 62.3(16) . . ?
O027 W006 O13 94.4(16) . . ?
O022 W006 O13 97.1(16) . . ?
O02B W006 O8 160.4(17) . . ?
O02F W006 O8 91.6(16) . . ?
O02I W006 O8 88.3(15) . . ?
O027 W006 O8 67.1(15) . . ?
O022 W006 O8 66.9(15) . . ?
O13 W006 O8 40.0(18) . . ?
O02U W007 O024 102.1(13) . . ?
O02U W007 O01X 103.1(13) . . ?
O024 W007 O01X 91.2(12) . . ?
O02U W007 O02V 100.3(14) . . ?
O024 W007 O02V 90.6(12) . . ?
O01X W007 O02V 155.6(12) . . ?
O02U W007 O01W 96.6(13) . . ?
O024 W007 O01W 161.3(12) . . ?
O01X W007 O01W 84.0(12) . . ?
O02V W007 O01W 86.6(12) . . ?
O02U W007 O11 161.1(17) . . ?
O024 W007 O11 67.7(16) . . ?
O01X W007 O11 62.6(16) . . ?
O02V W007 O11 95.8(16) . . ?
O01W W007 O11 94.2(16) . . ?
O02U W007 O026 160.3(17) . . ?
O024 W007 O026 93.9(16) . . ?
O01X W007 O026 87.8(15) . . ?
O02V W007 O026 67.8(15) . . ?
O01W W007 O026 67.9(16) . . ?
O11 W007 O026 38.1(18) . . ?
O01R W008 O00X 102.3(10) . . ?
O01R W008 O01J 100.8(10) . . ?
O00X W008 O01J 91.8(9) . . ?
O01R W008 O01G 100.8(10) . . ?
O00X W008 O01G 90.1(9) . . ?
O01J W008 O01G 157.3(9) . . ?
O01R W008 O01S 100.4(10) . . ?
O00X W008 O01S 157.2(9) . . ?
O01J W008 O01S 86.2(9) . . ?
O01G W008 O01S 83.4(9) . . ?
O01R W008 O011 171.6(9) . . ?
O00X W008 O011 84.6(8) . . ?
O01J W008 O011 83.8(8) . . ?
O01G W008 O011 74.0(8) . . ?
O01S W008 O011 72.6(8) . . ?
O2 W009 O016 103.2(10) . . ?
O2 W009 O01P 99.3(11) . . ?
O016 W009 O01P 90.7(10) . . ?
O2 W009 O01J 101.4(11) . . ?
O016 W009 O01J 92.2(10) . . ?
O01P W009 O01J 157.8(10) . . ?
O2 W009 O01H 99.9(10) . . ?
O016 W009 O01H 156.7(9) . . ?
O01P W009 O01H 82.2(10) . . ?
O01J W009 O01H 86.5(9) . . ?
O2 W009 O01C 170.3(9) . . ?
O016 W009 O01C 84.6(8) . . ?
O01P W009 O01C 74.5(9) . . ?
O01J W009 O01C 83.9(8) . . ?
O01H W009 O01C 72.1(8) . . ?
O012 W00A O02J 103.3(11) . . ?
O012 W00A O01Z 102.1(11) . . ?
O02J W00A O01Z 154.4(12) . . ?
O012 W00A O023 98.4(11) . . ?
O02J W00A O023 89.9(11) . . ?
O01Z W00A O023 89.1(11) . . ?
O012 W00A O02I 105.8(11) . . ?
O02J W00A O02I 84.2(11) . . ?
O01Z W00A O02I 86.4(11) . . ?
O023 W00A O02I 155.8(12) . . ?
O012 W00A O02O 161.6(15) . . ?
O02J W00A O02O 65.9(15) . . ?
O01Z W00A O02O 90.2(15) . . ?
O023 W00A O02O 67.8(15) . . ?
O02I W00A O02O 88.5(15) . . ?
O029 W00B O02Y 102.2(13) . . ?
O029 W00B O02S 104.1(12) . . ?
O02Y W00B O02S 92.5(12) . . ?
O029 W00B O01X 101.8(12) . . ?
O02Y W00B O01X 89.1(12) . . ?
O02S W00B O01X 153.1(12) . . ?
O029 W00B O023 97.4(12) . . ?
O02Y W00B O023 160.1(12) . . ?
O02S W00B O023 85.9(11) . . ?
O01X W00B O023 83.6(11) . . ?
O029 W00B O02O 162.4(16) . . ?
O02Y W00B O02O 92.9(16) . . ?
O02S W00B O02O 65.9(15) . . ?
O01X W00B O02O 87.2(15) . . ?
O023 W00B O02O 68.4(15) . . ?
O020 W00C O01H 101.3(11) . . ?
O020 W00C O013 101.7(11) . . ?
O01H W00C O013 88.8(10) . . ?
O020 W00C O01N 101.4(11) . . ?
O01H W00C O01N 88.5(10) . . ?
O013 W00C O01N 156.8(9) . . ?
O020 W00C O01V 103.4(11) . . ?
O01H W00C O01V 155.2(10) . . ?
O013 W00C O01V 87.8(9) . . ?
O01N W00C O01V 85.0(9) . . ?
O020 W00C O01C 171.1(10) . . ?
O01H W00C O01C 72.1(8) . . ?
O013 W00C O01C 72.6(8) . . ?
O01N W00C O01C 84.7(8) . . ?
O01V W00C O01C 83.5(8) . . ?
O02C W00D O01E 100.3(11) . . ?
O02C W00D O01D 102.4(11) . . ?
O01E W00D O01D 87.7(9) . . ?
O02C W00D O01N 102.5(11) . . ?
O01E W00D O01N 157.0(9) . . ?
O01D W00D O01N 84.9(9) . . ?
O02C W00D O01S 103.4(11) . . ?
O01E W00D O01S 88.6(10) . . ?
O01D W00D O01S 154.3(9) . . ?
O01N W00D O01S 88.7(10) . . ?
O02C W00D O011 171.3(10) . . ?
O01E W00D O011 72.6(8) . . ?
O01D W00D O011 82.7(8) . . ?
O01N W00D O011 84.9(8) . . ?
O01S W00D O011 71.9(8) . . ?
O5 W00E O01I 101.0(11) . . ?
O5 W00E O018 100.9(11) . . ?
O01I W00E O018 90.1(9) . . ?
O5 W00E O01V 104.0(11) . . ?
O01I W00E O01V 154.9(9) . . ?
O018 W00E O01V 87.2(9) . . ?
O5 W00E O01D 103.7(11) . . ?
O01I W00E O01D 88.0(9) . . ?
O018 W00E O01D 155.2(9) . . ?
O01V W00E O01D 84.1(9) . . ?
O7 W00F O030 103.6(14) . . ?
O7 W00F O02Q 102.1(14) . . ?
O030 W00F O02Q 91.3(12) . . ?
O7 W00F O02P 96.9(13) . . ?
O030 W00F O02P 159.4(12) . . ?
O02Q W00F O02P 86.5(12) . . ?
O7 W00F O022 101.6(14) . . ?
O030 W00F O022 88.8(12) . . ?
O02Q W00F O022 155.6(12) . . ?
O02P W00F O022 84.9(12) . . ?
O7 W00F O19 158.9(17) . . ?
O030 W00F O19 64.9(16) . . ?
O02Q W00F O19 62.3(16) . . ?
O02P W00F O19 96.2(16) . . ?
O022 W00F O19 96.0(16) . . ?
O7 W00F O8 160.6(16) . . ?
O030 W00F O8 92.2(16) . . ?
O02Q W00F O8 88.6(16) . . ?
O02P W00F O8 67.3(15) . . ?
O022 W00F O8 67.0(15) . . ?
O19 W00F O8 40.0(18) . . ?
O6 W00G O02T 103.9(13) . . ?
O6 W00G O027 100.5(13) . . ?
O02T W00G O027 155.5(12) . . ?
O6 W00G O02P 99.3(13) . . ?
O02T W00G O02P 88.0(12) . . ?
O027 W00G O02P 85.2(12) . . ?
O6 W00G O031 107.3(13) . . ?
O02T W00G O031 91.2(12) . . ?
O027 W00G O031 84.3(12) . . ?
O02P W00G O031 152.7(12) . . ?
O6 W00G O8 161.0(16) . . ?
O02T W00G O8 88.9(15) . . ?
O027 W00G O8 66.7(15) . . ?
O02P W00G O8 66.7(15) . . ?
O031 W00G O8 86.0(15) . . ?
O6 W00G O1AA 157.7(16) . . ?
O02T W00G O1AA 62.1(16) . . ?
O027 W00G O1AA 95.5(15) . . ?
O02P W00G O1AA 97.4(15) . . ?
O031 W00G O1AA 58.7(15) . . ?
O8 W00G O1AA 41.3(17) . . ?
O03A W00H O033 103.8(13) . . ?
O03A W00H O031 105.9(13) . . ?
O033 W00H O031 92.3(13) . . ?
O03A W00H O02K 100.3(13) . . ?
O033 W00H O02K 155.7(12) . . ?
O031 W00H O02K 83.3(12) . . ?
O03A W00H O02V 100.7(13) . . ?
O033 W00H O02V 87.6(13) . . ?
O031 W00H O02V 152.7(12) . . ?
O02K W00H O02V 85.7(12) . . ?
O03A W00H O1AA 158.3(17) . . ?
O033 W00H O1AA 62.8(16) . . ?
O031 W00H O1AA 60.4(16) . . ?
O02K W00H O1AA 94.8(16) . . ?
O02V W00H O1AA 95.9(16) . . ?
O03A W00H O026 161.5(17) . . ?
O033 W00H O026 88.7(16) . . ?
O031 W00H O026 86.9(15) . . ?
O02K W00H O026 67.3(15) . . ?
O02V W00H O026 65.8(15) . . ?
O1AA W00H O026 40.2(18) . . ?
O03E W00I O02R 101.1(15) . . ?
O03E W00I O02W 103.4(14) . . ?
O02R W00I O02W 90.3(12) . . ?
O03E W00I O02T 100.9(14) . . ?
O02R W00I O02T 84.7(12) . . ?
O02W W00I O02T 155.7(12) . . ?
O03E W00I O033 103.3(14) . . ?
O02R W00I O033 155.4(12) . . ?
O02W W00I O033 87.0(12) . . ?
O02T W00I O033 87.7(12) . . ?
O03E W00I O034 163.8(17) . . ?
O02R W00I O034 67.3(16) . . ?
O02W W00I O034 66.6(15) . . ?
O02T W00I O034 89.6(16) . . ?
O033 W00I O034 89.3(16) . . ?
O03F W00J O02S 101.3(13) . . ?
O03F W00J O02A 102.3(14) . . ?
O02S W00J O02A 93.5(12) . . ?
O03F W00J O030 98.3(13) . . ?
O02S W00J O030 160.1(12) . . ?
O02A W00J O030 85.5(12) . . ?
O03F W00J O02J 100.1(13) . . ?
O02S W00J O02J 87.6(11) . . ?
O02A W00J O02J 156.9(12) . . ?
O030 W00J O02J 85.8(11) . . ?
O03F W00J O02O 161.4(17) . . ?
O02S W00J O02O 66.6(15) . . ?
O02A W00J O02O 92.7(16) . . ?
O030 W00J O02O 93.6(15) . . ?
O02J W00J O02O 66.5(15) . . ?
O03F W00J O19 155.5(17) . . ?
O02S W00J O19 99.6(15) . . ?
O02A W00J O19 63.6(16) . . ?
O030 W00J O19 62.2(15) . . ?
O02J W00J O19 93.4(15) . . ?
O02O W00J O19 42.7(18) . . ?
O02E W00K O02A 103.4(14) . . ?
O02E W00K O032 101.3(14) . . ?
O02A W00K O032 93.2(12) . . ?
O02E W00K O02Q 103.6(14) . . ?
O02A W00K O02Q 86.1(12) . . ?
O032 W00K O02Q 154.6(12) . . ?
O02E W00K O02R 98.2(14) . . ?
O02A W00K O02R 157.8(12) . . ?
O032 W00K O02R 87.7(12) . . ?
O02Q W00K O02R 83.8(12) . . ?
O02E W00K O034 159.7(17) . . ?
O02A W00K O034 92.7(16) . . ?
O032 W00K O034 65.0(16) . . ?
O02Q W00K O034 89.7(16) . . ?
O02R W00K O034 67.5(16) . . ?
O02X W00L O032 98.7(13) . . ?
O02X W00L O02W 97.6(14) . . ?
O032 W00L O02W 87.7(12) . . ?
O02X W00L O02Y 100.1(13) . . ?
O032 W00L O02Y 92.4(12) . . ?
O02W W00L O02Y 162.0(12) . . ?
O02X W00L O024 99.4(13) . . ?
O032 W00L O024 161.8(12) . . ?
O02W W00L O024 88.7(12) . . ?
O02Y W00L O024 85.6(12) . . ?
O02X W00L O034 160.1(17) . . ?
O032 W00L O034 66.8(16) . . ?
O02W W00L O034 69.3(16) . . ?
O02Y W00L O034 94.3(16) . . ?
O024 W00L O034 95.3(16) . . ?
O02X W00L O11 156.6(16) . . ?
O032 W00L O11 99.7(16) . . ?
O02W W00L O11 97.5(15) . . ?
O02Y W00L O11 64.8(15) . . ?
O024 W00L O11 63.2(15) . . ?
O034 W00L O11 43.3(19) . . ?
O00Y Ni0M O01L 86.5(9) . . ?
O00Y Ni0M O01B 91.0(9) . . ?
O01L Ni0M O01B 92.8(9) . . ?
O00Y Ni0M O016 172.0(9) . . ?
O01L Ni0M O016 94.9(9) . . ?
O01B Ni0M O016 96.9(9) . . ?
O00Y Ni0M O010 93.8(9) . . ?
O01L Ni0M O010 172.3(9) . . ?
O01B Ni0M O010 94.9(9) . . ?
O016 Ni0M O010 83.7(9) . . ?
O00Y Ni0M O00V 82.8(8) . . ?
O01L Ni0M O00V 88.5(8) . . ?
O01B Ni0M O00V 173.5(9) . . ?
O016 Ni0M O00V 89.3(8) . . ?
O010 Ni0M O00V 83.9(8) . . ?
O00Y Ni0M Ni0Q 43.3(6) . . ?
O01L Ni0M Ni0Q 45.2(6) . . ?
O01B Ni0M Ni0Q 82.3(6) . . ?
O016 Ni0M Ni0Q 139.6(6) . . ?
O010 Ni0M Ni0Q 136.6(6) . . ?
O00V Ni0M Ni0Q 94.2(6) . . ?
O00Z Ni0N O01O 91.1(9) . . ?
O00Z Ni0N O01K 84.6(9) . . ?
O01O Ni0N O01K 91.6(9) . . ?
O00Z Ni0N O010 94.6(9) . . ?
O01O Ni0N O010 96.2(9) . . ?
O01K Ni0N O010 172.2(9) . . ?
O00Z Ni0N O00X 172.4(9) . . ?
O01O Ni0N O00X 96.5(9) . . ?
O01K Ni0N O00X 95.9(9) . . ?
O010 Ni0N O00X 83.9(8) . . ?
O00Z Ni0N O00V 83.1(9) . . ?
O01O Ni0N O00V 174.1(9) . . ?
O01K Ni0N O00V 87.8(8) . . ?
O010 Ni0N O00V 84.4(8) . . ?
O00X Ni0N O00V 89.3(8) . . ?
O00Z Ni0N Ni0P 42.9(6) . . ?
O01O Ni0N Ni0P 81.6(6) . . ?
O01K Ni0N Ni0P 43.7(6) . . ?
O010 Ni0N Ni0P 137.0(6) . . ?
O00X Ni0N Ni0P 139.1(6) . . ?
O00V Ni0N Ni0P 94.0(6) . . ?
O00Y Ni0O O00Z 92.7(9) . . ?
O00Y Ni0O O017 172.0(9) . . ?
O00Z Ni0O O017 83.8(9) . . ?
O00Y Ni0O O012 90.4(9) . . ?
O00Z Ni0O O012 92.2(9) . . ?
O017 Ni0O O012 96.8(9) . . ?
O00Y Ni0O O01A 84.2(9) . . ?
O00Z Ni0O O01A 171.6(9) . . ?
O017 Ni0O O01A 98.4(9) . . ?
O012 Ni0O O01A 95.6(9) . . ?
O00Y Ni0O O00V 82.5(8) . . ?
O00Z Ni0O O00V 81.6(8) . . ?
O017 Ni0O O00V 89.9(8) . . ?
O012 Ni0O O00V 170.3(9) . . ?
O01A Ni0O O00V 90.3(8) . . ?
O00Z Ni0P O01Q 89.4(9) . . ?
O00Z Ni0P O01K 83.2(9) . . ?
O01Q Ni0P O01K 87.5(9) . . ?
O00Z Ni0P N02H 177.2(11) . . ?
O01Q Ni0P N02H 93.1(10) . . ?
O01K Ni0P N02H 95.7(10) . . ?
O00Z Ni0P N02L 96.2(11) . . ?
O01Q Ni0P N02L 90.0(11) . . ?
O01K Ni0P N02L 177.4(11) . . ?
N02H Ni0P N02L 85.0(12) . . ?
O00Z Ni0P O017 78.2(8) . . ?
O01Q Ni0P O017 165.4(8) . . ?
O01K Ni0P O017 83.5(8) . . ?
N02H Ni0P O017 99.2(10) . . ?
N02L Ni0P O017 98.8(10) . . ?
O00Z Ni0P Ni0N 41.9(6) . . ?
O01Q Ni0P Ni0N 78.0(6) . . ?
O01K Ni0P Ni0N 43.2(6) . . ?
N02H Ni0P Ni0N 137.6(8) . . ?
N02L Ni0P Ni0N 135.5(8) . . ?
O017 Ni0P Ni0N 87.6(6) . . ?
O00Y Ni0Q O019 88.8(9) . . ?
O00Y Ni0Q N025 96.0(11) . . ?
O019 Ni0Q N025 90.4(11) . . ?
O00Y Ni0Q N02D 177.0(10) . . ?
O019 Ni0Q N02D 93.9(10) . . ?
N025 Ni0Q N02D 85.3(12) . . ?
O00Y Ni0Q O01L 83.8(9) . . ?
O019 Ni0Q O01L 87.5(9) . . ?
N025 Ni0Q O01L 177.9(11) . . ?
N02D Ni0Q O01L 95.0(10) . . ?
O00Y Ni0Q O01A 78.6(8) . . ?
O019 Ni0Q O01A 165.4(8) . . ?
N025 Ni0Q O01A 98.2(10) . . ?
N02D Ni0Q O01A 98.6(10) . . ?
O01L Ni0Q O01A 83.8(8) . . ?
O00Y Ni0Q Ni0M 42.7(6) . . ?
O019 Ni0Q Ni0M 77.7(6) . . ?
N025 Ni0Q Ni0M 136.2(9) . . ?
N02D Ni0Q Ni0M 136.8(8) . . ?
O01L Ni0Q Ni0M 43.0(6) . . ?
O01A Ni0Q Ni0M 88.0(6) . . ?
O010 Ni0R N03D 177.5(11) . . ?
O010 Ni0R N02N 93.0(9) . . ?
N03D Ni0R N02N 88.5(10) . . ?
O010 Ni0R O02M 89.9(10) . . ?
N03D Ni0R O02M 87.8(11) . . ?
N02N Ni0R O02M 99.2(12) . . ?
O010 Ni0R O016 82.1(8) . . ?
N03D Ni0R O016 96.7(9) . . ?
N02N Ni0R O016 172.2(10) . . ?
O02M Ni0R O016 86.8(10) . . ?
O010 Ni0R O00X 82.3(8) . . ?
N03D Ni0R O00X 99.9(10) . . ?
N02N Ni0R O00X 86.9(10) . . ?
O02M Ni0R O00X 170.4(10) . . ?
O016 Ni0R O00X 86.5(8) . . ?
N03G Ni0S N18 179.6(16) . . ?
N03G Ni0S N10 85.6(14) . . ?
N18 Ni0S N10 94.8(14) . . ?
N03G Ni0S O036 89.6(13) . . ?
N18 Ni0S O036 90.5(13) . . ?
N10 Ni0S O036 92.3(13) . . ?
N03G Ni0S N12 94.6(13) . . ?
N18 Ni0S N12 84.9(13) . . ?
N10 Ni0S N12 178.9(14) . . ?
O036 Ni0S N12 88.8(12) . . ?
N03G Ni0S O0AA 92.1(14) . . ?
N18 Ni0S O0AA 87.7(13) . . ?
N10 Ni0S O0AA 90.0(13) . . ?
O036 Ni0S O0AA 177.2(12) . . ?
N12 Ni0S O0AA 88.9(12) . . ?
O026 P0T O11 64(3) . . ?
O026 P0T O1AA 70(3) . . ?
O11 P0T O1AA 108(3) . . ?
O026 P0T O02O 108(3) . . ?
O11 P0T O02O 70(3) . . ?
O1AA P0T O02O 178(3) . . ?
O026 P0T O19 178(3) . . ?
O11 P0T O19 117(3) . . ?
O1AA P0T O19 109(3) . . ?
O02O P0T O19 72(3) . . ?
O026 P0T O8 112(3) . . ?
O11 P0T O8 177(3) . . ?
O1AA P0T O8 71(3) . . ?
O02O P0T O8 110(3) . . ?
O19 P0T O8 66(3) . . ?
O026 P0T O13 72(3) . . ?
O11 P0T O13 112(3) . . ?
O1AA P0T O13 103(3) . . ?
O02O P0T O13 78(3) . . ?
O19 P0T O13 107(3) . . ?
O8 P0T O13 65(3) . . ?
O026 P0T O034 108(3) . . ?
O11 P0T O034 72(3) . . ?
O1AA P0T O034 73(3) . . ?
O02O P0T O034 107(3) . . ?
O19 P0T O034 73(3) . . ?
O8 P0T O034 111(3) . . ?
O13 P0T O034 175(3) . . ?
O015 P0U O011 109.5(12) . . ?
O015 P0U O01C 109.6(12) . . ?
O011 P0U O01C 109.0(12) . . ?
O015 P0U O00V 109.3(12) . . ?
O011 P0U O00V 109.5(12) . . ?
O01C P0U O00V 110.0(11) . . ?
P0U O00V Ni0N 125.5(12) . . ?
P0U O00V Ni0M 124.7(12) . . ?
Ni0N O00V Ni0M 91.9(8) . . ?
P0U O00V Ni0O 122.7(11) . . ?
Ni0N O00V Ni0O 91.3(8) . . ?
Ni0M O00V Ni0O 90.9(8) . . ?
W008 O00X Ni0N 134.8(12) . . ?
W008 O00X Ni0R 126.6(11) . . ?
Ni0N O00X Ni0R 94.3(9) . . ?
Ni0O O00Y Ni0M 103.8(10) . . ?
Ni0O O00Y Ni0Q 103.1(10) . . ?
Ni0M O00Y Ni0Q 94.1(9) . . ?
Ni0N O00Z Ni0O 104.0(10) . . ?
Ni0N O00Z Ni0P 95.2(9) . . ?
Ni0O O00Z Ni0P 103.4(10) . . ?
Ni0R O010 Ni0N 98.7(9) . . ?
Ni0R O010 Ni0M 98.3(9) . . ?
Ni0N O010 Ni0M 99.7(9) . . ?
P0U O011 W001 126.8(12) . . ?
P0U O011 W008 125.3(11) . . ?
W001 O011 W008 88.6(7) . . ?
P0U O011 W00D 126.9(12) . . ?
W001 O011 W00D 88.6(7) . . ?
W008 O011 W00D 88.3(7) . . ?
W00A O012 Ni0O 161.8(14) . . ?
W00C O013 W004 125.5(12) . . ?
W001 O014 W002 148.6(12) . . ?
P0U O015 W003 127.4(12) . . ?
P0U O015 W002 126.3(12) . . ?
W003 O015 W002 89.1(7) . . ?
W009 O016 Ni0M 134.9(12) . . ?
W009 O016 Ni0R 125.8(11) . . ?
Ni0M O016 Ni0R 95.1(9) . . ?
W002 O017 Ni0O 133.6(12) . . ?
W002 O017 Ni0P 127.0(11) . . ?
Ni0O O017 Ni0P 94.0(9) . . ?
W00E O018 W003 126.4(11) . . ?
C02G O019 Ni0Q 129(2) . . ?
W003 O01A Ni0O 133.0(12) . . ?
W003 O01A Ni0Q 128.1(11) . . ?
Ni0O O01A Ni0Q 93.6(9) . . ?
C02G O01B Ni0M 121(2) . . ?
P0U O01C W004 125.9(12) . . ?
P0U O01C W009 125.9(12) . . ?
W004 O01C W009 88.9(7) . . ?
P0U O01C W00C 126.2(12) . . ?
W004 O01C W00C 88.5(7) . . ?
W009 O01C W00C 89.6(7) . . ?
W00D O01D W00E 152.4(13) . . ?
W00D O01E W001 125.9(11) . . ?
W003 O01F W004 149.1(13) . . ?
W008 O01G W001 122.8(11) . . ?
W00C O01H W009 126.1(12) . . ?
W00E O01I W002 128.1(11) . . ?
W009 O01J W008 149.0(13) . . ?
W001 O01K Ni0N 137.0(12) . . ?
W001 O01K Ni0P 128.8(11) . . ?
Ni0N O01K Ni0P 93.0(9) . . ?
W004 O01L Ni0M 138.9(12) . . ?
W004 O01L Ni0Q 127.7(11) . . ?
Ni0M O01L Ni0Q 91.8(9) . . ?
W002 O01M W003 125.9(11) . . ?
W00C O01N W00D 151.4(13) . . ?
C037 O01O Ni0N 125(2) . . ?
W009 O01P W004 122.8(12) . . ?
C037 O01Q Ni0P 128(2) . . ?
W00D O01S W008 127.0(12) . . ?
W00C O01V W00E 152.3(13) . . ?
W005 O01W W007 133.8(15) . . ?
W007 O01X W00B 141.7(16) . . ?
W00A O01Z W005 143.6(16) . . ?
W006 O022 W00F 133.9(15) . . ?
W00A O023 W00B 132.6(15) . . ?
W007 O024 W00L 136.0(15) . . ?
C13 N025 Ni0Q 108(2) . . ?
P0T O026 O11 58(3) . . ?
P0T O026 O1AA 55(3) . . ?
O11 O026 O1AA 94(4) . . ?
P0T O026 O13 56(3) . . ?
O11 O026 O13 97(4) . . ?
O1AA O026 O13 86(4) . . ?
P0T O026 W007 127(3) . . ?
O11 O026 W007 69(3) . . ?
O1AA O026 W007 133(3) . . ?
O13 O026 W007 138(3) . . ?
P0T O026 W00H 123(3) . . ?
O11 O026 W00H 133(4) . . ?
O1AA O026 W00H 68(3) . . ?
O13 O026 W00H 123(3) . . ?
W007 O026 W00H 91.3(18) . . ?
W006 O027 W00G 135.5(15) . . ?
W00K O02A W00J 143.5(16) . . ?
C15 N02D Ni0Q 102(2) . . ?
W006 O02F W005 143.2(16) . . ?
O019 C02G O01B 130(3) . . ?
O019 C02G C035 114(3) . . ?
O01B C02G C035 116(3) . . ?
C12 N02H Ni0P 105(2) . . ?
W006 O02I W00A 146.7(15) . . ?
W00A O02J W00J 135.3(14) . . ?
W005 O02K W00H 137.2(16) . . ?
C20 N02L Ni0P 106(2) . . ?
C1AA N02N Ni0R 94.0(19) . . ?
P0T O02O O11 54(3) . . ?
P0T O02O O19 54(3) . . ?
O11 O02O O19 93(4) . . ?
P0T O02O W00J 124(3) . . ?
O11 O02O W00J 137(3) . . ?
O19 O02O W00J 70(3) . . ?
P0T O02O W00B 127(3) . . ?
O11 O02O W00B 73(3) . . ?
O19 O02O W00B 135(3) . . ?
W00J O02O W00B 91.2(18) . . ?
P0T O02O W00A 123(3) . . ?
O11 O02O W00A 128(3) . . ?
O19 O02O W00A 128(3) . . ?
W00J O02O W00A 91.3(18) . . ?
W00B O02O W00A 91.0(18) . . ?
W00G O02P W00F 134.5(16) . . ?
W00F O02Q W00K 142.2(16) . . ?
W00I O02R W00K 132.7(16) . . ?
W00J O02S W00B 136.3(16) . . ?
W00G O02T W00I 144.1(17) . . ?
W007 O02V W00H 135.1(15) . . ?
W00L O02W W00I 131.0(15) . . ?
W00B O02Y W00L 140.6(16) . . ?
C039 C02Z C03I 121(3) . . ?
W00F O030 W00J 138.6(15) . . ?
W00H O031 W00G 143.7(16) . . ?
W00K O032 W00L 135.3(16) . . ?
W00H O033 W00I 143.8(16) . . ?
P0T O034 O11 52(2) . . ?
P0T O034 W00L 125(3) . . ?
O11 O034 W00L 73(3) . . ?
P0T O034 W00K 123(3) . . ?
O11 O034 W00K 136(3) . . ?
W00L O034 W00K 92.9(19) . . ?
P0T O034 W00I 122(3) . . ?
O11 O034 W00I 129(3) . . ?
W00L O034 W00I 92.8(19) . . ?
W00K O034 W00I 91.9(19) . . ?
C038 C035 C03B 117(3) 2_566 . ?
C038 C035 C02G 122(3) 2_566 . ?
C03B C035 C02G 120(3) . . ?
O01Q C037 O01O 127(3) . . ?
O01Q C037 C039 115(3) . . ?
O01O C037 C039 118(3) . . ?
C035 C038 C03B 125(3) 2_566 . ?
C03I C039 C02Z 119(3) 2_567 . ?
C03I C039 C037 120(3) 2_567 . ?
C02Z C039 C037 121(3) . . ?
C038 C03B C035 118(3) . . ?
C10 N03D Ni0R 103(2) . . ?
C11 N03G Ni0S 108(3) . . ?
C039 C03I C02Z 120(3) 2_567 . ?
P0T O8 O13 58(3) . . ?
P0T O8 O19 57(3) . . ?
O13 O8 O19 96(4) . . ?
P0T O8 O1AA 53(3) . . ?
O13 O8 O1AA 88(4) . . ?
O19 O8 O1AA 91(4) . . ?
P0T O8 W00F 125(3) . . ?
O13 O8 W00F 134(3) . . ?
O19 O8 W00F 68(3) . . ?
O1AA O8 W00F 133(3) . . ?
P0T O8 W006 124(3) . . ?
O13 O8 W006 66(3) . . ?
O19 O8 W006 132(3) . . ?
O1AA O8 W006 129(3) . . ?
W00F O8 W006 92.1(18) . . ?
P0T O8 W00G 124(3) . . ?
O13 O8 W00G 127(3) . . ?
O19 O8 W00G 131(4) . . ?
O1AA O8 W00G 70(3) . . ?
W00F O8 W00G 91.4(18) . . ?
W006 O8 W00G 90.7(18) . . ?
C0AA N10 Ni0S 108(3) . . ?
P0T O11 O026 58(3) . . ?
P0T O11 O02O 55(3) . . ?
O026 O11 O02O 94(4) . . ?
P0T O11 O034 56(3) . . ?
O026 O11 O034 94(4) . . ?
O02O O11 O034 89(4) . . ?
P0T O11 W007 130(3) . . ?
O026 O11 W007 73(3) . . ?
O02O O11 W007 135(3) . . ?
O034 O11 W007 133(3) . . ?
P0T O11 W00L 120(3) . . ?
O026 O11 W00L 133(4) . . ?
O02O O11 W00L 124(3) . . ?
O034 O11 W00L 64(2) . . ?
W007 O11 W00L 92.6(18) . . ?
C3AA N12 Ni0S 104(2) . . ?
C15 C13 N025 106(3) . . ?
C13 C15 N02D 114(3) . . ?
C5AA N18 Ni0S 107(2) . . ?
P0T O19 O8 57(3) . . ?
P0T O19 O02O 54(2) . . ?
O8 O19 O02O 93(4) . . ?
P0T O19 W00F 129(3) . . ?
O8 O19 W00F 72(3) . . ?
O02O O19 W00F 135(3) . . ?
P0T O19 W00J 121(3) . . ?
O8 O19 W00J 133(3) . . ?
O02O O19 W00J 67(2) . . ?
W00F O19 W00J 93.1(19) . . ?
N02L C20 C12 111(3) . . ?
P0T O1AA O026 54(3) . . ?
P0T O1AA O8 55(3) . . ?
O026 O1AA O8 92(4) . . ?
P0T O1AA W00H 126(3) . . ?
O026 O1AA W00H 72(3) . . ?
O8 O1AA W00H 133(3) . . ?
P0T O1AA W00G 124(3) . . ?
O026 O1AA W00G 135(3) . . ?
O8 O1AA W00G 68(3) . . ?
W00H O1AA W00G 92.4(18) . . ?
C0AA C11 N03G 114(4) . . ?
C20 C12 N02H 111(3) . . ?
P0T O13 O8 57(3) . . ?
P0T O13 O026 52(2) . . ?
O8 O13 O026 93(4) . . ?
P0T O13 W006 131(3) . . ?
O8 O13 W006 74(3) . . ?
O026 O13 W006 141(3) . . ?
P0T O13 W005 123(3) . . ?
O8 O13 W005 138(3) . . ?
O026 O13 W005 70(3) . . ?
W006 O13 W005 94.5(19) . . ?
C11 C0AA N10 114(4) . . ?
C5AA C3AA N12 113(3) . . ?
C3AA C5AA N18 110(3) . . ?
O1 Na1 O94 114(2) . . ?
O1 Na1 O28 85(2) . . ?
O94 Na1 O28 138(2) . . ?
O1 Na1 O42 83(2) . . ?
O94 Na1 O42 115(2) . . ?
O28 Na1 O42 103(2) . . ?
O1 Na1 O58 17.2(19) . . ?
O94 Na1 O58 97(2) . . ?
O28 Na1 O58 99(2) . . ?
O42 Na1 O58 89(2) . . ?
O1 Na1 O95 94(2) . . ?
O94 Na1 O95 37(2) . . ?
O28 Na1 O95 173(2) . . ?
O42 Na1 O95 83(2) . . ?
O58 Na1 O95 79(2) . . ?
O1 Na1 O73 91.3(19) . . ?
O94 Na1 O73 69.3(17) . . ?
O28 Na1 O73 73.4(17) . . ?
O42 Na1 O73 174.0(17) . . ?
O58 Na1 O73 86.1(16) . . ?
O95 Na1 O73 100.2(16) . . ?
O1 Na1 O2AA 57(2) . . ?
O94 Na1 O2AA 128(2) . . ?
O28 Na1 O2AA 94.0(19) . . ?
O42 Na1 O2AA 26.6(17) . . ?
O58 Na1 O2AA 66.1(18) . . ?
O95 Na1 O2AA 90.9(19) . . ?
O73 Na1 O2AA 147.5(15) . . ?
O58 O1 Na1 112(8) . . ?
O2AA O42 Na1 96(4) . . ?
O42 O2AA Na1 57(4) . . ?
C1AA C10 N03D 93(2) . . ?
C10 C1AA N02N 119(3) . . ?
O26 O28 Na1 125(4) . . ?
O1 O58 Na1 51(6) . . ?
O95 O94 Na1 77(3) . . ?
O94 O95 Na1 66(3) . . ?

_refine_diff_density_max         4.433
_refine_diff_density_min         -6.642
_refine_diff_density_rms         0.577



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1856072'
_audit_update_record             
;
2018-07-14 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H49 N6 Ni6 O50 P S W9'
_chemical_formula_weight         3147.51

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'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.280(4)
_cell_length_b                   19.351(6)
_cell_length_c                   23.254(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5976(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6478
_cell_measurement_theta_min      2.2800
_cell_measurement_theta_max      24.6762

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.498
_exptl_crystal_F_000             5712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    19.255
_shelx_estimated_absorpt_T_min   0.143
_shelx_estimated_absorpt_T_max   0.171
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_T_max  0.171
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32048
_diffrn_reflns_av_unetI/netI     0.1130
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.766
_diffrn_reflns_theta_max         24.788
_diffrn_reflns_theta_full        24.788
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10227
_reflns_number_gt                8554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.025(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10227
_refine_ls_number_parameters     729
_refine_ls_number_restraints     1548
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.17983(7) 0.85660(4) 0.61425(4) 0.0211(2) Uani 1 1 d . . . . .
W2 W -0.03829(7) 0.86094(4) 0.71248(4) 0.0215(2) Uani 1 1 d . . . . .
W3 W 0.42978(7) 0.72577(5) 0.80824(5) 0.0233(2) Uani 1 1 d . . . . .
W4 W 0.40371(7) 0.79152(4) 0.65998(4) 0.0229(2) Uani 1 1 d . . . . .
W5 W 0.23081(7) 0.73285(5) 0.90078(4) 0.0248(2) Uani 1 1 d . . . . .
W6 W 0.32165(7) 0.94913(5) 0.71145(5) 0.0239(2) Uani 1 1 d . . . . .
W7 W 0.10311(7) 0.95227(4) 0.81139(5) 0.0245(2) Uani 1 1 d . . . . .
W8 W -0.01502(7) 0.79956(4) 0.85125(4) 0.0232(2) Uani 1 1 d . . . . .
W9 W 0.35037(7) 0.88343(5) 0.86108(5) 0.0260(2) Uani 1 1 d . . . . .
Ni1 Ni 0.0090(2) 0.68181(14) 0.73634(12) 0.0191(7) Uani 1 1 d . . . . .
Ni2 Ni 0.1941(2) 0.67736(14) 0.65101(13) 0.0195(7) Uani 1 1 d . . . . .
Ni3 Ni -0.0043(2) 0.72506(14) 0.60627(13) 0.0215(7) Uani 1 1 d . . . . .
Ni4 Ni 0.3952(2) 0.60897(14) 0.69203(13) 0.0232(7) Uani 1 1 d . . . . .
Ni5 Ni 0.2148(2) 0.62185(14) 0.77681(13) 0.0214(7) Uani 1 1 d . . . . .
Ni6 Ni 0.0441(2) 0.61407(14) 0.85914(14) 0.0256(8) Uani 1 1 d . . . . .
P1 P 0.1972(4) 0.7910(3) 0.7574(3) 0.0143(12) Uani 1 1 d . . . . .
O1 O 0.1634(11) 0.7191(8) 0.7375(7) 0.0257(16) Uani 1 1 d . U . . .
O2 O 0.2149(12) 0.9254(7) 0.8568(7) 0.0273(17) Uani 1 1 d . U . . .
O3 O 0.0671(12) 0.5961(7) 0.7749(7) 0.0269(18) Uani 1 1 d . U . . .
O4 O 0.0449(12) 0.6508(7) 0.6594(7) 0.0265(18) Uani 1 1 d . U . . .
O5 O 0.1061(12) 0.7819(7) 0.8968(7) 0.0280(16) Uani 1 1 d . U . . .
O6 O 0.1050(12) 0.8334(7) 0.7768(7) 0.0255(16) Uani 1 1 d . U . . .
O7 O 0.2066(12) 0.6352(8) 0.5711(7) 0.0304(18) Uani 1 1 d . U . . .
O8 O 0.2446(12) 0.5951(7) 0.6936(7) 0.0270(19) Uani 1 1 d . U . . .
O9 O 0.4181(12) 0.8905(7) 0.6811(7) 0.027(2) Uani 1 1 d . U . . .
O10 O 0.0501(12) 0.6690(8) 0.5381(7) 0.0313(17) Uani 1 1 d . U . . .
O11 O 0.0035(12) 0.9461(7) 0.7578(7) 0.0270(19) Uani 1 1 d . U . . .
O12 O 0.5137(12) 0.7771(7) 0.6237(8) 0.033(4) Uani 1 1 d . U . . .
O13 O 0.2940(12) 0.8243(8) 0.9146(7) 0.0291(19) Uani 1 1 d . U . . .
O14 O 0.3153(12) 0.8259(7) 0.6042(7) 0.0253(19) Uani 1 1 d . U . . .
O15 O 0.0627(12) 0.8850(7) 0.6597(7) 0.0248(17) Uani 1 1 d . U . . .
O16 O 0.3628(12) 0.6572(7) 0.7716(7) 0.0265(17) Uani 1 1 d . U . . .
O17 O 0.2709(11) 0.7845(7) 0.8061(7) 0.0248(16) Uani 1 1 d . U . . .
O18 O 0.3434(12) 0.7072(8) 0.6573(7) 0.0279(16) Uani 1 1 d . U . . .
O19 O 0.1819(12) 0.6671(8) 0.8552(7) 0.0276(16) Uani 1 1 d . U . . .
O20 O 0.3670(12) 0.7060(7) 0.8820(7) 0.028(2) Uani 1 1 d . U . . .
O21 O 0.4537(12) 0.8196(8) 0.8465(7) 0.028(2) Uani 1 1 d . U . . .
O22 O -0.1067(11) 0.7921(7) 0.9038(7) 0.0256(18) Uani 1 1 d . U . . .
O23 O 0.4120(12) 0.9406(8) 0.9030(7) 0.0309(18) Uani 1 1 d . U . . .
O24 O -0.0094(12) 0.7151(8) 0.8212(7) 0.0290(17) Uani 1 1 d . U . . .
O25 O 0.0210(12) 0.8997(8) 0.8589(7) 0.0297(19) Uani 1 1 d . U . . .
O26 O 0.1324(13) 0.5305(8) 0.8855(8) 0.0332(18) Uani 1 1 d . U . . .
O27 O -0.0317(12) 0.7709(8) 0.6928(7) 0.0275(17) Uani 1 1 d . U . . .
O28 O 0.2514(11) 0.8296(7) 0.7098(7) 0.0247(16) Uani 1 1 d . U . . .
O29 O 0.4144(13) 0.5126(8) 0.7307(9) 0.042(4) Uani 1 1 d . U . . .
O30 O 0.1974(12) 0.9661(8) 0.7574(7) 0.0268(18) Uani 1 1 d . U . . .
O31 O 0.1410(12) 0.7675(8) 0.6167(7) 0.0272(16) Uani 1 1 d . U . . .
O32 O -0.0922(12) 0.8348(8) 0.7901(7) 0.0288(19) Uani 1 1 d . U . . .
O33 O 0.3711(12) 0.9223(7) 0.7881(7) 0.0272(18) Uani 1 1 d . U . . .
O34 O 0.5495(12) 0.6919(8) 0.8166(7) 0.030(4) Uani 1 1 d . U . . .
O35 O 0.2185(12) 0.7002(9) 0.9697(7) 0.036(4) Uani 1 1 d . U . . .
O36 O 0.2576(12) 0.5356(8) 0.8171(7) 0.030(2) Uani 1 1 d . U . . .
O37 O 0.1476(12) 0.8820(9) 0.5452(7) 0.035(4) Uani 1 1 d . U . . .
O38 O 0.0871(12) 1.0336(8) 0.8381(8) 0.035(4) Uani 1 1 d . U . . .
O39 O -0.1422(13) 0.8866(8) 0.6799(8) 0.0335(18) Uani 1 1 d . U . . .
O40 O 0.2468(11) 0.9415(7) 0.6437(7) 0.0263(19) Uani 1 1 d . U . . .
O41 O -0.1406(12) 0.6480(8) 0.7321(7) 0.029(4) Uani 1 1 d . U . . .
H41A H -0.179673 0.645431 0.768727 0.044 Uiso 1 1 d R U . . .
H41B H -0.151217 0.599292 0.720426 0.044 Uiso 1 1 d R U . . .
O42 O 0.4485(12) 0.7733(8) 0.7378(7) 0.0281(17) Uani 1 1 d . U . . .
O43 O 0.3754(11) 1.0291(7) 0.7059(7) 0.026(4) Uani 1 1 d . U . . .
N1 N -0.1481(15) 0.6832(10) 0.5942(9) 0.031(2) Uani 1 1 d . U . . .
N2 N -0.0539(15) 0.8033(10) 0.5519(9) 0.030(2) Uani 1 1 d . U . . .
N3 N -0.0903(16) 0.5601(10) 0.8611(9) 0.033(2) Uani 1 1 d . U . . .
N4 N 0.5455(15) 0.6314(10) 0.6945(9) 0.033(2) Uani 1 1 d . U . . .
N5 N 0.4225(16) 0.5752(10) 0.6082(10) 0.034(2) Uani 1 1 d . U . . .
N6 N 0.0162(16) 0.6353(10) 0.9455(9) 0.033(2) Uani 1 1 d . U . . .
C1 C 0.1341(19) 0.6384(12) 0.5325(11) 0.031(2) Uani 1 1 d . U . . .
C2 C 0.079(2) 0.5866(12) 0.4412(11) 0.032(2) Uani 1 1 d . U . . .
H2 H 0.013192 0.602109 0.443175 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2195(19) 0.5172(12) 0.8643(11) 0.029(2) Uani 1 1 d . U . . .
C4 C 0.5885(19) 0.5992(12) 0.6385(11) 0.034(3) Uani 1 1 d . U . . .
H4A H 0.650881 0.622319 0.628382 0.041 Uiso 1 1 calc R U . . .
H4B H 0.603359 0.550752 0.644960 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5154(19) 0.6059(13) 0.5902(11) 0.035(3) Uani 1 1 d . U . . .
H5A H 0.505132 0.654286 0.580917 0.042 Uiso 1 1 calc R U . . .
H5B H 0.540923 0.582600 0.556321 0.042 Uiso 1 1 calc R U . . .
C6 C -0.130(2) 0.7670(13) 0.5161(11) 0.035(3) Uani 1 1 d . U . . .
H6A H -0.169006 0.801018 0.494927 0.042 Uiso 1 1 calc R U . . .
H6B H -0.095721 0.738057 0.488286 0.042 Uiso 1 1 calc R U . . .
C7 C -0.1979(19) 0.7248(13) 0.5492(11) 0.035(3) Uani 1 1 d . U . . .
H7A H -0.233382 0.693937 0.523344 0.042 Uiso 1 1 calc R U . . .
H7B H -0.247577 0.754500 0.567261 0.042 Uiso 1 1 calc R U . . .
C8 C -0.085(2) 0.6159(12) 0.9592(12) 0.035(3) Uani 1 1 d . U . . .
H8A H -0.089650 0.603378 0.999459 0.043 Uiso 1 1 calc R U . . .
H8B H -0.130029 0.654438 0.952151 0.043 Uiso 1 1 calc R U . . .
C9 C -0.113(2) 0.5588(13) 0.9242(11) 0.037(3) Uani 1 1 d . U . . .
H9A H -0.184721 0.552221 0.928487 0.044 Uiso 1 1 calc R U . . .
H9B H -0.080353 0.518092 0.940065 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1498(19) 0.5973(12) 0.4807(11) 0.030(2) Uani 1 1 d . U . . .
C11 C 0.1228(19) 0.5468(12) 0.3945(12) 0.034(3) Uani 1 1 d . U . . .
H11 H 0.091508 0.537318 0.359587 0.041 Uiso 1 1 calc R U . . .
C12 C 0.282(2) 0.4748(13) 0.9101(11) 0.034(3) Uani 1 1 d . U . . .
S00H S 0.2624(5) 0.5574(4) 0.4674(3) 0.0374(18) Uani 1 1 d . . . . .
O44 O -0.3164(15) 0.8335(10) 0.7922(9) 0.051(4) Uani 1 1 d G U . . .
H44A H -0.271242 0.824245 0.767416 0.076 Uiso 1 1 d G U . . .
H44B H -0.350424 0.868143 0.780952 0.076 Uiso 1 1 d G U . . .
O45 O 0.1198(14) 0.9097(9) 0.9743(8) 0.041(3) Uani 1 1 d G U . . .
H45A H 0.171655 0.889085 0.987110 0.062 Uiso 1 1 d G U . . .
H45B H 0.129878 0.952069 0.982219 0.062 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O37 1.734(17) . ?
W1 O31 1.802(15) . ?
W1 O14 1.909(16) . ?
W1 O15 1.959(16) . ?
W1 O40 1.990(15) . ?
W1 O28 2.472(16) . ?
W2 O39 1.650(17) . ?
W2 O27 1.805(15) . ?
W2 O15 1.877(16) . ?
W2 O32 2.006(17) . ?
W2 O11 2.034(15) . ?
W2 O6 2.479(16) . ?
W3 O34 1.731(16) . ?
W3 O16 1.811(15) . ?
W3 O42 1.895(16) . ?
W3 O20 1.944(16) . ?
W3 O21 2.047(15) . ?
W3 O17 2.397(15) . ?
W4 O12 1.710(16) . ?
W4 O18 1.819(15) . ?
W4 O14 1.872(15) . ?
W4 O42 1.937(16) . ?
W4 O9 1.987(15) . ?
W4 O28 2.444(16) . ?
W5 O35 1.730(17) . ?
W5 O19 1.780(16) . ?
W5 O5 1.911(16) . ?
W5 O20 1.932(16) . ?
W5 O13 1.984(16) . ?
W5 O17 2.475(15) . ?
W6 O43 1.709(14) . ?
W6 O9 1.850(15) . ?
W6 O40 1.868(16) . ?
W6 O33 1.970(16) . ?
W6 O30 1.993(16) . ?
W6 O28 2.495(15) . ?
W7 O38 1.705(16) . ?
W7 O30 1.794(16) . ?
W7 O11 1.821(16) . ?
W7 O25 1.856(16) . ?
W7 O2 1.895(16) . ?
W7 O6 2.437(15) . ?
W8 O22 1.731(16) . ?
W8 O24 1.778(15) . ?
W8 O32 1.881(16) . ?
W8 O5 1.956(16) . ?
W8 O25 2.004(15) . ?
W8 O6 2.443(16) . ?
W9 O23 1.686(16) . ?
W9 O13 1.850(16) . ?
W9 O33 1.876(16) . ?
W9 O21 1.878(15) . ?
W9 O2 1.976(16) . ?
Ni1 O4 1.948(16) . ?
Ni1 O3 2.037(15) . ?
Ni1 O27 2.071(15) . ?
Ni1 O24 2.091(17) . ?
Ni1 O41 2.095(16) . ?
Ni1 O1 2.173(15) . ?
Ni2 O8 1.992(15) . ?
Ni2 O7 2.035(17) . ?
Ni2 O31 2.043(15) . ?
Ni2 O4 2.056(16) . ?
Ni2 O18 2.070(16) . ?
Ni2 O1 2.206(16) . ?
Ni2 Ni3 2.979(4) . ?
Ni3 O4 2.005(15) . ?
Ni3 O10 2.052(17) . ?
Ni3 N2 2.08(2) . ?
Ni3 N1 2.09(2) . ?
Ni3 O31 2.110(16) . ?
Ni3 O27 2.228(16) . ?
Ni4 O8 2.018(16) . ?
Ni4 N4 2.04(2) . ?
Ni4 O29 2.085(17) . ?
Ni4 N5 2.09(2) . ?
Ni4 O16 2.116(16) . ?
Ni4 O18 2.177(15) . ?
Ni5 O36 1.996(16) . ?
Ni5 O3 2.025(16) . ?
Ni5 O8 2.042(16) . ?
Ni5 O19 2.068(16) . ?
Ni5 O16 2.085(16) . ?
Ni5 O1 2.200(15) . ?
Ni5 Ni6 2.971(4) . ?
Ni6 O3 2.013(16) . ?
Ni6 N3 2.07(2) . ?
Ni6 N6 2.08(2) . ?
Ni6 O26 2.090(16) . ?
Ni6 O19 2.100(16) . ?
Ni6 O24 2.260(15) . ?
P1 O17 1.503(16) . ?
P1 O28 1.517(16) . ?
P1 O1 1.533(16) . ?
P1 O6 1.541(16) . ?
O7 C1 1.32(3) . ?
O10 C1 1.27(3) . ?
O26 C3 1.28(3) . ?
O36 C3 1.26(3) . ?
N1 C7 1.48(3) . ?
N2 C6 1.49(3) . ?
N3 C9 1.50(3) . ?
N4 C4 1.55(3) . ?
N5 C5 1.43(3) . ?
N6 C8 1.43(3) . ?
C1 C10 1.46(4) . ?
C2 C10 1.33(3) . ?
C2 C11 1.45(4) . ?
C3 C12 1.58(3) . ?
C4 C5 1.49(4) . ?
C6 C7 1.44(4) . ?
C8 C9 1.42(3) . ?
C10 S00H 1.71(3) . ?
C11 C12 1.38(4) 2_564 ?
C12 S00H 1.58(3) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O37 W1 O31 103.3(8) . . ?
O37 W1 O14 102.0(7) . . ?
O31 W1 O14 88.6(7) . . ?
O37 W1 O15 102.9(7) . . ?
O31 W1 O15 91.4(7) . . ?
O14 W1 O15 154.4(7) . . ?
O37 W1 O40 101.3(7) . . ?
O31 W1 O40 155.2(7) . . ?
O14 W1 O40 83.0(6) . . ?
O15 W1 O40 86.4(6) . . ?
O37 W1 O28 170.9(7) . . ?
O31 W1 O28 83.1(6) . . ?
O14 W1 O28 71.5(6) . . ?
O15 W1 O28 83.1(6) . . ?
O40 W1 O28 72.1(6) . . ?
O39 W2 O27 102.4(7) . . ?
O39 W2 O15 102.8(8) . . ?
O27 W2 O15 92.2(7) . . ?
O39 W2 O32 101.0(8) . . ?
O27 W2 O32 90.2(7) . . ?
O15 W2 O32 154.9(7) . . ?
O39 W2 O11 102.8(7) . . ?
O27 W2 O11 154.3(7) . . ?
O15 W2 O11 86.7(6) . . ?
O32 W2 O11 80.5(6) . . ?
O39 W2 O6 169.6(7) . . ?
O27 W2 O6 84.7(6) . . ?
O15 W2 O6 84.2(6) . . ?
O32 W2 O6 71.1(6) . . ?
O11 W2 O6 69.6(6) . . ?
O34 W3 O16 103.1(7) . . ?
O34 W3 O42 99.2(7) . . ?
O16 W3 O42 90.8(7) . . ?
O34 W3 O20 102.7(7) . . ?
O16 W3 O20 93.5(7) . . ?
O42 W3 O20 156.1(6) . . ?
O34 W3 O21 98.3(7) . . ?
O16 W3 O21 158.6(7) . . ?
O42 W3 O21 85.7(7) . . ?
O20 W3 O21 81.8(6) . . ?
O34 W3 O17 172.1(6) . . ?
O16 W3 O17 84.6(6) . . ?
O42 W3 O17 82.4(6) . . ?
O20 W3 O17 74.6(6) . . ?
O21 W3 O17 74.0(6) . . ?
O12 W4 O18 102.3(7) . . ?
O12 W4 O14 104.6(8) . . ?
O18 W4 O14 91.1(7) . . ?
O12 W4 O42 99.7(8) . . ?
O18 W4 O42 90.2(7) . . ?
O14 W4 O42 154.8(7) . . ?
O12 W4 O9 101.4(7) . . ?
O18 W4 O9 156.3(7) . . ?
O14 W4 O9 83.6(6) . . ?
O42 W4 O9 85.2(6) . . ?
O12 W4 O28 171.9(6) . . ?
O18 W4 O28 85.5(6) . . ?
O14 W4 O28 72.7(6) . . ?
O42 W4 O28 82.3(6) . . ?
O9 W4 O28 70.9(6) . . ?
O35 W5 O19 104.9(8) . . ?
O35 W5 O5 98.3(7) . . ?
O19 W5 O5 90.6(7) . . ?
O35 W5 O20 101.6(7) . . ?
O19 W5 O20 90.9(7) . . ?
O5 W5 O20 159.1(7) . . ?
O35 W5 O13 102.4(7) . . ?
O19 W5 O13 152.7(7) . . ?
O5 W5 O13 86.1(6) . . ?
O20 W5 O13 83.1(6) . . ?
O35 W5 O17 172.4(7) . . ?
O19 W5 O17 80.6(6) . . ?
O5 W5 O17 86.7(6) . . ?
O20 W5 O17 72.9(6) . . ?
O13 W5 O17 72.1(6) . . ?
O43 W6 O9 103.7(7) . . ?
O43 W6 O40 103.3(7) . . ?
O9 W6 O40 89.9(7) . . ?
O43 W6 O33 99.7(7) . . ?
O9 W6 O33 87.3(7) . . ?
O40 W6 O33 156.9(6) . . ?
O43 W6 O30 103.7(7) . . ?
O9 W6 O30 151.5(6) . . ?
O40 W6 O30 91.4(7) . . ?
O33 W6 O30 80.5(7) . . ?
O43 W6 O28 174.1(7) . . ?
O9 W6 O28 71.6(6) . . ?
O40 W6 O28 73.4(6) . . ?
O33 W6 O28 83.9(6) . . ?
O30 W6 O28 81.5(6) . . ?
O38 W7 O30 101.8(8) . . ?
O38 W7 O11 102.7(7) . . ?
O30 W7 O11 92.1(7) . . ?
O38 W7 O25 102.4(8) . . ?
O30 W7 O25 155.3(7) . . ?
O11 W7 O25 86.9(7) . . ?
O38 W7 O2 98.5(7) . . ?
O30 W7 O2 83.4(7) . . ?
O11 W7 O2 158.8(6) . . ?
O25 W7 O2 88.7(7) . . ?
O38 W7 O6 173.0(7) . . ?
O30 W7 O6 84.4(6) . . ?
O11 W7 O6 73.8(6) . . ?
O25 W7 O6 71.6(6) . . ?
O2 W7 O6 85.2(6) . . ?
O22 W8 O24 103.3(7) . . ?
O22 W8 O32 100.4(7) . . ?
O24 W8 O32 93.4(7) . . ?
O22 W8 O5 100.4(7) . . ?
O24 W8 O5 91.0(7) . . ?
O32 W8 O5 157.0(7) . . ?
O22 W8 O25 100.7(7) . . ?
O24 W8 O25 156.0(7) . . ?
O32 W8 O25 81.2(7) . . ?
O5 W8 O25 85.7(6) . . ?
O22 W8 O6 169.0(6) . . ?
O24 W8 O6 86.6(6) . . ?
O32 W8 O6 73.9(6) . . ?
O5 W8 O6 83.9(6) . . ?
O25 W8 O6 69.4(6) . . ?
O23 W9 O13 102.3(7) . . ?
O23 W9 O33 100.9(7) . . ?
O13 W9 O33 156.4(7) . . ?
O23 W9 O21 100.4(7) . . ?
O13 W9 O21 90.6(7) . . ?
O33 W9 O21 89.6(7) . . ?
O23 W9 O2 101.6(7) . . ?
O13 W9 O2 85.4(7) . . ?
O33 W9 O2 85.6(7) . . ?
O21 W9 O2 157.9(7) . . ?
O4 Ni1 O3 93.5(6) . . ?
O4 Ni1 O27 82.6(6) . . ?
O3 Ni1 O27 172.6(6) . . ?
O4 Ni1 O24 172.5(7) . . ?
O3 Ni1 O24 83.1(6) . . ?
O27 Ni1 O24 100.1(6) . . ?
O4 Ni1 O41 95.3(7) . . ?
O3 Ni1 O41 97.2(6) . . ?
O27 Ni1 O41 89.4(6) . . ?
O24 Ni1 O41 91.7(6) . . ?
O4 Ni1 O1 83.3(6) . . ?
O3 Ni1 O1 84.7(6) . . ?
O27 Ni1 O1 88.6(6) . . ?
O24 Ni1 O1 89.8(6) . . ?
O41 Ni1 O1 177.7(6) . . ?
O8 Ni2 O7 96.1(6) . . ?
O8 Ni2 O31 173.1(7) . . ?
O7 Ni2 O31 90.8(6) . . ?
O8 Ni2 O4 94.4(6) . . ?
O7 Ni2 O4 93.7(6) . . ?
O31 Ni2 O4 85.3(6) . . ?
O8 Ni2 O18 82.3(6) . . ?
O7 Ni2 O18 95.6(7) . . ?
O31 Ni2 O18 96.9(6) . . ?
O4 Ni2 O18 170.4(6) . . ?
O8 Ni2 O1 84.3(6) . . ?
O7 Ni2 O1 173.8(6) . . ?
O31 Ni2 O1 88.9(6) . . ?
O4 Ni2 O1 80.1(6) . . ?
O18 Ni2 O1 90.6(6) . . ?
O8 Ni2 Ni3 136.0(5) . . ?
O7 Ni2 Ni3 83.0(5) . . ?
O31 Ni2 Ni3 45.1(4) . . ?
O4 Ni2 Ni3 42.1(4) . . ?
O18 Ni2 Ni3 141.7(4) . . ?
O1 Ni2 Ni3 92.4(4) . . ?
O4 Ni3 O10 88.9(6) . . ?
O4 Ni3 N2 179.1(7) . . ?
O10 Ni3 N2 91.6(7) . . ?
O4 Ni3 N1 95.9(7) . . ?
O10 Ni3 N1 90.7(7) . . ?
N2 Ni3 N1 84.9(8) . . ?
O4 Ni3 O31 84.8(6) . . ?
O10 Ni3 O31 88.4(6) . . ?
N2 Ni3 O31 94.4(7) . . ?
N1 Ni3 O31 178.9(8) . . ?
O4 Ni3 O27 77.4(6) . . ?
O10 Ni3 O27 164.8(6) . . ?
N2 Ni3 O27 102.0(7) . . ?
N1 Ni3 O27 97.2(7) . . ?
O31 Ni3 O27 83.7(6) . . ?
O4 Ni3 Ni2 43.5(5) . . ?
O10 Ni3 Ni2 78.2(5) . . ?
N2 Ni3 Ni2 135.9(6) . . ?
N1 Ni3 Ni2 137.2(5) . . ?
O31 Ni3 Ni2 43.3(4) . . ?
O27 Ni3 Ni2 87.3(4) . . ?
O8 Ni4 N4 174.7(7) . . ?
O8 Ni4 O29 89.7(7) . . ?
N4 Ni4 O29 93.3(7) . . ?
O8 Ni4 N5 98.5(8) . . ?
N4 Ni4 N5 85.6(8) . . ?
O29 Ni4 N5 95.8(8) . . ?
O8 Ni4 O16 80.9(6) . . ?
N4 Ni4 O16 94.6(7) . . ?
O29 Ni4 O16 92.4(7) . . ?
N5 Ni4 O16 171.7(7) . . ?
O8 Ni4 O18 79.1(6) . . ?
N4 Ni4 O18 97.7(7) . . ?
O29 Ni4 O18 168.3(7) . . ?
N5 Ni4 O18 89.0(7) . . ?
O16 Ni4 O18 82.8(6) . . ?
O36 Ni5 O3 94.6(6) . . ?
O36 Ni5 O8 100.2(6) . . ?
O3 Ni5 O8 96.0(6) . . ?
O36 Ni5 O19 90.1(6) . . ?
O3 Ni5 O19 85.3(6) . . ?
O8 Ni5 O19 169.5(6) . . ?
O36 Ni5 O16 91.9(6) . . ?
O3 Ni5 O16 173.3(6) . . ?
O8 Ni5 O16 81.1(6) . . ?
O19 Ni5 O16 96.4(6) . . ?
O36 Ni5 O1 176.4(6) . . ?
O3 Ni5 O1 84.3(6) . . ?
O8 Ni5 O1 83.4(6) . . ?
O19 Ni5 O1 86.4(6) . . ?
O16 Ni5 O1 89.3(6) . . ?
O36 Ni5 Ni6 82.7(5) . . ?
O3 Ni5 Ni6 42.5(5) . . ?
O8 Ni5 Ni6 138.2(5) . . ?
O19 Ni5 Ni6 45.0(4) . . ?
O16 Ni5 Ni6 140.7(5) . . ?
O1 Ni5 Ni6 94.2(4) . . ?
O3 Ni6 N3 93.7(7) . . ?
O3 Ni6 N6 177.9(7) . . ?
N3 Ni6 N6 85.7(8) . . ?
O3 Ni6 O26 93.8(7) . . ?
N3 Ni6 O26 95.0(7) . . ?
N6 Ni6 O26 88.3(8) . . ?
O3 Ni6 O19 84.8(6) . . ?
N3 Ni6 O19 178.3(7) . . ?
N6 Ni6 O19 95.8(7) . . ?
O26 Ni6 O19 84.4(6) . . ?
O3 Ni6 O24 79.5(6) . . ?
N3 Ni6 O24 100.0(7) . . ?
N6 Ni6 O24 98.6(7) . . ?
O26 Ni6 O24 163.9(6) . . ?
O19 Ni6 O24 80.4(6) . . ?
O3 Ni6 Ni5 42.8(5) . . ?
N3 Ni6 Ni5 134.3(6) . . ?
N6 Ni6 Ni5 138.3(6) . . ?
O26 Ni6 Ni5 78.4(5) . . ?
O19 Ni6 Ni5 44.1(4) . . ?
O24 Ni6 Ni5 86.8(4) . . ?
O17 P1 O28 106.4(9) . . ?
O17 P1 O1 110.0(8) . . ?
O28 P1 O1 111.5(9) . . ?
O17 P1 O6 109.9(9) . . ?
O28 P1 O6 109.2(9) . . ?
O1 P1 O6 109.8(9) . . ?
P1 O1 Ni1 125.5(9) . . ?
P1 O1 Ni5 124.1(9) . . ?
Ni1 O1 Ni5 90.8(6) . . ?
P1 O1 Ni2 123.5(9) . . ?
Ni1 O1 Ni2 92.4(6) . . ?
Ni5 O1 Ni2 90.5(6) . . ?
W7 O2 W9 148.6(9) . . ?
Ni6 O3 Ni5 94.8(7) . . ?
Ni6 O3 Ni1 103.3(7) . . ?
Ni5 O3 Ni1 100.1(7) . . ?
Ni1 O4 Ni3 105.4(7) . . ?
Ni1 O4 Ni2 104.2(7) . . ?
Ni3 O4 Ni2 94.4(6) . . ?
W5 O5 W8 145.7(9) . . ?
P1 O6 W7 127.4(8) . . ?
P1 O6 W8 125.7(8) . . ?
W7 O6 W8 90.7(5) . . ?
P1 O6 W2 123.2(9) . . ?
W7 O6 W2 89.3(5) . . ?
W8 O6 W2 89.1(5) . . ?
C1 O7 Ni2 122.9(15) . . ?
Ni2 O8 Ni4 102.6(7) . . ?
Ni2 O8 Ni5 101.7(7) . . ?
Ni4 O8 Ni5 100.1(7) . . ?
W6 O9 W4 128.2(8) . . ?
C1 O10 Ni3 129.4(16) . . ?
W7 O11 W2 127.3(8) . . ?
W9 O13 W5 127.9(9) . . ?
W4 O14 W1 128.1(9) . . ?
W2 O15 W1 148.2(8) . . ?
W3 O16 Ni5 132.6(9) . . ?
W3 O16 Ni4 129.4(9) . . ?
Ni5 O16 Ni4 95.6(6) . . ?
P1 O17 W3 128.9(9) . . ?
P1 O17 W5 124.3(8) . . ?
W3 O17 W5 88.8(5) . . ?
W4 O18 Ni2 132.4(8) . . ?
W4 O18 Ni4 129.2(8) . . ?
Ni2 O18 Ni4 94.9(6) . . ?
W5 O19 Ni5 138.6(9) . . ?
W5 O19 Ni6 129.9(9) . . ?
Ni5 O19 Ni6 90.9(6) . . ?
W5 O20 W3 123.2(8) . . ?
W9 O21 W3 123.3(8) . . ?
W8 O24 Ni1 131.2(9) . . ?
W8 O24 Ni6 130.9(9) . . ?
Ni1 O24 Ni6 93.7(6) . . ?
W7 O25 W8 128.1(8) . . ?
C3 O26 Ni6 123.3(15) . . ?
W2 O27 Ni1 133.8(9) . . ?
W2 O27 Ni3 128.4(8) . . ?
Ni1 O27 Ni3 93.9(6) . . ?
P1 O28 W4 126.2(8) . . ?
P1 O28 W1 125.3(9) . . ?
W4 O28 W1 87.5(5) . . ?
P1 O28 W6 128.5(9) . . ?
W4 O28 W6 88.7(5) . . ?
W1 O28 W6 87.8(5) . . ?
W7 O30 W6 158.2(9) . . ?
W1 O31 Ni2 136.9(9) . . ?
W1 O31 Ni3 129.1(8) . . ?
Ni2 O31 Ni3 91.7(6) . . ?
W8 O32 W2 125.3(8) . . ?
W9 O33 W6 151.1(9) . . ?
C3 O36 Ni5 122.0(15) . . ?
W6 O40 W1 126.4(8) . . ?
W3 O42 W4 148.8(9) . . ?
C7 N1 Ni3 107.1(15) . . ?
C6 N2 Ni3 102.2(14) . . ?
C9 N3 Ni6 101.6(15) . . ?
C4 N4 Ni4 104.6(14) . . ?
C5 N5 Ni4 106.9(16) . . ?
C8 N6 Ni6 109.3(16) . . ?
O10 C1 O7 126(2) . . ?
O10 C1 C10 118(2) . . ?
O7 C1 C10 116(2) . . ?
C10 C2 C11 109(2) . . ?
O36 C3 O26 130(2) . . ?
O36 C3 C12 121(2) . . ?
O26 C3 C12 109(2) . . ?
C5 C4 N4 111(2) . . ?
N5 C5 C4 108(2) . . ?
C7 C6 N2 113(2) . . ?
C6 C7 N1 114(2) . . ?
C9 C8 N6 109(2) . . ?
C8 C9 N3 120(2) . . ?
C2 C10 C1 124(2) . . ?
C2 C10 S00H 115(2) . . ?
C1 C10 S00H 121.3(19) . . ?
C12 C11 C2 109(2) 2_564 . ?
C11 C12 C3 117(2) 2_565 . ?
C11 C12 S00H 116(2) 2_565 2_565 ?
C3 C12 S00H 124.9(19) . 2_565 ?
C12 S00H C10 90.1(13) 2_564 . ?

_refine_diff_density_max         2.344
_refine_diff_density_min         -2.662
_refine_diff_density_rms         0.387



