# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Q_a
_database_code_depnum_ccdc_archive 'CCDC 1982921'
loop_
_audit_author_name
_audit_author_address
A
;bit
China
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H31 N7 Ni6 O45 P W9'
_chemical_formula_weight         2983.28

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2794(9)
_cell_length_b                   18.7657(13)
_cell_length_c                   22.0251(13)
_cell_angle_alpha                90
_cell_angle_beta                 112.835(3)
_cell_angle_gamma                90
_cell_volume                     5058.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.2813
_cell_measurement_theta_max      28.2267

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.917
_exptl_crystal_F_000             5348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    22.690
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_T_max  0.017
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44652
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.478
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8909
_reflns_number_gt                7619
_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.
 
 _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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0150P)²+332.0620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8909
_refine_ls_number_parameters     685
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.158
_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 0.42645(5) 0.83965(3) 0.88152(3) 0.01425(15) Uani 1 1 d . . . . .
W2 W 0.56123(5) 0.83003(3) 0.76257(3) 0.01395(15) Uani 1 1 d . . . . .
W3 W 0.14950(5) 0.68079(3) 0.56825(3) 0.01517(15) Uani 1 1 d . . . . .
W4 W 0.42604(5) 0.75494(3) 0.61098(3) 0.01461(15) Uani 1 1 d . . . . .
W5 W 0.20676(5) 0.92824(3) 0.76503(3) 0.01599(15) Uani 1 1 d . . . . .
W6 W 0.02668(5) 0.69117(4) 0.67803(3) 0.01573(15) Uani 1 1 d . . . . .
W7 W 0.34254(5) 0.91902(3) 0.64589(3) 0.01594(15) Uani 1 1 d . . . . .
W8 W 0.16999(5) 0.77415(4) 0.84096(3) 0.01676(15) Uani 1 1 d . . . . .
W9 W 0.06295(5) 0.84464(4) 0.60059(3) 0.01840(16) Uani 1 1 d . . . . .
Ni1 Ni 0.26549(15) 0.58295(10) 0.71822(10) 0.0130(4) Uani 1 1 d . . . . .
Ni2 Ni 0.50100(16) 0.64425(11) 0.75651(10) 0.0139(4) Uani 1 1 d . . . . .
Ni3 Ni 0.38446(16) 0.65333(11) 0.85634(10) 0.0146(4) Uani 1 1 d . . . . .
Ni4 Ni 0.38559(17) 0.57358(11) 0.62003(10) 0.0157(4) Uani 1 1 d . . . . .
Ni5 Ni 0.62241(17) 0.70717(12) 0.89617(11) 0.0211(5) Uani 1 1 d . . . . .
Ni6 Ni 0.15504(17) 0.58737(12) 0.82109(11) 0.0193(5) Uani 1 1 d . . . . .
P1 P 0.2980(3) 0.75757(19) 0.72575(17) 0.0032(7) Uani 1 1 d . U . . .
O1 O 0.4868(9) 0.9154(6) 0.7106(6) 0.018(2) Uani 1 1 d . . . . .
O2 O 0.0744(9) 0.7743(6) 0.5442(6) 0.017(2) Uani 1 1 d . U . . .
O3 O 0.4152(8) 0.5548(5) 0.7179(5) 0.011(2) Uani 1 1 d . . . . .
O4 O 0.3015(8) 0.5637(6) 0.8155(5) 0.015(2) Uani 1 1 d . . . . .
O5 O 0.4557(9) 0.6729(6) 0.6587(5) 0.017(2) Uani 1 1 d . U . . .
O6 O 0.3842(9) 0.8562(6) 0.5932(6) 0.019(3) Uani 1 1 d . . . . .
O7 O 0.1362(8) 0.8755(6) 0.8098(6) 0.019(3) Uani 1 1 d . . . . .
O8 O 0.3385(9) 0.9254(6) 0.8409(5) 0.016(2) Uani 1 1 d . . . . .
O9 O 0.5047(8) 0.8612(6) 0.8254(6) 0.016(2) Uani 1 1 d . . . . .
O10 O 0.2382(9) 0.6144(6) 0.6240(6) 0.017(2) Uani 1 1 d . . . . .
O11 O 0.5755(9) 0.7403(6) 0.7948(6) 0.020(3) Uani 1 1 d . . . . .
O12 O 0.1237(8) 0.6231(6) 0.7230(6) 0.017(2) Uani 1 1 d . U . . .
O13 O 0.5562(8) 0.7970(6) 0.6791(6) 0.016(2) Uani 1 1 d . . . . .
O14 O 0.2333(9) 0.6873(6) 0.8494(6) 0.020(3) Uani 1 1 d . . . . .
O15 O -0.0223(9) 0.7838(6) 0.6290(6) 0.022(3) Uani 1 1 d . U . . .
O16 O 0.2977(9) 0.9457(6) 0.7161(6) 0.018(2) Uani 1 1 d . . . . .
O17 O 0.3036(9) 0.8146(6) 0.9029(6) 0.019(3) Uani 1 1 d . . . . .
O19 O 0.3459(8) 0.6849(6) 0.7525(5) 0.016(2) Uani 1 1 d . . . . .
O20 O 0.5285(10) 0.6232(7) 0.8522(6) 0.025(3) Uani 1 1 d . . . . .
O21 O 0.4694(9) 0.7492(6) 0.8860(5) 0.018(2) Uani 1 1 d . . . . .
O22 O 0.2784(9) 0.7333(6) 0.5694(6) 0.019(3) Uani 1 1 d . . . . .
O23 O 0.0326(9) 0.6601(6) 0.5968(6) 0.021(3) Uani 1 1 d . . . . .
O24 O 0.1051(9) 0.6388(6) 0.4933(6) 0.023(3) Uani 1 1 d . . . . .
O25 O 0.1040(9) 0.8928(6) 0.6850(6) 0.022(3) Uani 1 1 d . . . . .
O26 O 0.1978(9) 0.8860(7) 0.6032(6) 0.024(3) Uani 1 1 d . . . . .
O27 O 0.0646(9) 0.7490(6) 0.7550(6) 0.022(3) Uani 1 1 d . . . . .
O28 O 0.6528(10) 0.6017(7) 0.7678(6) 0.027(3) Uani 1 1 d . . . . .
O29 O 0.0900(11) 0.7670(7) 0.8861(7) 0.030(3) Uani 1 1 d . . . . .
O30 O 0.1910(11) 0.4854(7) 0.6857(7) 0.032(3) Uani 1 1 d . U . . .
O31 O 0.5164(9) 0.8774(6) 0.9534(6) 0.021(3) Uani 1 1 d . . . . .
O32 O 0.5430(11) 0.5459(7) 0.6244(7) 0.035(3) Uani 1 1 d . . . . .
O33 O 0.4746(10) 0.7418(7) 0.5492(7) 0.029(3) Uani 1 1 d . . . . .
O34 O 0.0847(11) 0.4898(7) 0.7810(7) 0.038(4) Uani 1 1 d . . . . .
O35 O -0.0357(11) 0.9011(7) 0.5491(6) 0.030(3) Uani 1 1 d . U . . .
O36 O 0.3401(10) 0.9992(6) 0.6079(6) 0.026(3) Uani 1 1 d . . . . .
O37 O 0.1598(10) 1.0122(6) 0.7694(7) 0.028(3) Uani 1 1 d . . . . .
O38 O -0.0980(10) 0.6580(7) 0.6725(7) 0.030(3) Uani 1 1 d . . . . .
O39 O 0.2832(8) 0.8034(6) 0.7795(5) 0.012(2) Uani 1 1 d . U . . .
O40 O 0.1854(8) 0.7480(5) 0.6696(5) 0.009(2) Uani 1 1 d . U . . .
N21 N 0.3502(12) 0.5933(8) 0.5216(7) 0.021(3) Uani 1 1 d . U . . .
N2 N 0.7186(15) 0.7981(12) 0.9393(10) 0.065(4) Uani 1 1 d D U . . .
N5 N 0.0041(12) 0.6139(9) 0.8265(8) 0.028(3) Uani 1 1 d . U . . .
O201 O 0.3748(8) 0.7967(5) 0.6992(5) 0.011(2) Uani 1 1 d . U . . .
N11 N 0.3175(13) 0.4751(8) 0.5868(7) 0.025(3) Uani 1 1 d . U . . .
N12 N 0.1951(14) 0.5500(10) 0.9165(8) 0.037(4) Uani 1 1 d . U . . .
N1 N 0.7662(17) 0.6602(11) 0.8964(11) 0.061(4) Uani 1 1 d D U . . .
C20 C 0.3194(18) 0.5247(10) 0.4838(10) 0.035(4) Uani 1 1 d . U . . .
C5 C 0.2510(17) 0.4820(10) 0.5141(10) 0.032(4) Uani 1 1 d . U . . .
C6 C 0.0011(18) 0.5726(13) 0.8848(12) 0.045(5) Uani 1 1 d . U . . .
C7 C 0.1150(18) 0.5777(14) 0.9412(12) 0.047(5) Uani 1 1 d . U . . .
N4 N 0.6540(19) 0.6720(12) 0.9917(11) 0.069(5) Uani 1 1 d D U . . .
C2 C 0.8334(18) 0.7810(15) 0.9494(13) 0.080(4) Uani 1 1 d D U . . .
C1 C 0.845(2) 0.7191(13) 0.9083(15) 0.079(4) Uani 1 1 d D U . . .
O100 O 0.6934(9) 0.8642(6) 0.7980(6) 0.023(3) Uani 1 1 d . . . . .
O200 O 0.4241(12) 0.6280(8) 0.9558(7) 0.038(3) Uani 1 1 d . . . . .
O1W O 0.3687(19) 0.4259(10) 0.8761(10) 0.079(7) Uani 1 1 d . . . . .
O2W O 0.701(2) 0.6656(14) 0.6744(17) 0.131(12) Uani 1 1 d . . . . .
O3W O -0.012(2) 0.4402(16) 0.6238(12) 0.112(10) Uani 1 1 d . . . . .
C4 C 0.714(3) 0.7247(14) 1.0418(13) 0.088(5) Uani 1 1 d D U . . .
C3 C 0.757(2) 0.7831(16) 1.0109(10) 0.083(4) Uani 1 1 d D 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 O31 1.723(12) . ?
W1 O21 1.781(11) . ?
W1 O17 1.924(11) . ?
W1 O9 1.942(11) . ?
W1 O8 1.986(11) . ?
W1 O39 2.411(10) . ?
W2 O100 1.743(11) . ?
W2 O11 1.809(12) . ?
W2 O9 1.903(11) . ?
W2 O13 1.916(11) . ?
W2 O1 1.995(11) . ?
W2 O201 2.405(10) . ?
W3 O24 1.714(12) . ?
W3 O10 1.823(11) . ?
W3 O23 1.927(12) . ?
W3 O22 1.966(11) . ?
W3 O2 1.987(11) . ?
W3 O40 2.445(10) . ?
W4 O33 1.734(13) . ?
W4 O5 1.819(11) . ?
W4 O22 1.859(11) . ?
W4 O13 1.962(11) . ?
W4 O6 1.975(11) . ?
W4 O201 2.425(10) . ?
W5 O37 1.712(12) . ?
W5 O25 1.882(12) . ?
W5 O7 1.884(12) . ?
W5 O8 1.893(11) . ?
W5 O16 1.934(12) . ?
W5 O39 2.523(10) . ?
W6 O38 1.729(12) . ?
W6 O12 1.812(11) . ?
W6 O27 1.908(12) . ?
W6 O23 1.913(12) . ?
W6 O15 2.016(12) . ?
W6 O40 2.433(10) . ?
W7 O36 1.715(12) . ?
W7 O6 1.882(12) . ?
W7 O26 1.887(11) . ?
W7 O1 1.894(11) . ?
W7 O16 1.926(11) . ?
W8 O29 1.719(13) . ?
W8 O14 1.810(12) . ?
W8 O17 1.924(11) . ?
W8 O27 1.927(12) . ?
W8 O7 2.013(12) . ?
W8 O39 2.444(10) . ?
W9 O35 1.724(13) . ?
W9 O2 1.858(11) . ?
W9 O15 1.878(12) . ?
W9 O26 1.932(12) . ?
W9 O25 1.946(12) . ?
W9 O40 2.515(10) . ?
Ni1 O4 2.038(11) . ?
Ni1 O10 2.051(11) . ?
Ni1 O3 2.060(10) . ?
Ni1 O12 2.068(11) . ?
Ni1 O30 2.072(14) . ?
Ni1 O19 2.177(11) . ?
Ni2 O3 2.022(10) . ?
Ni2 O20 2.034(13) . ?
Ni2 O5 2.070(11) . ?
Ni2 O11 2.072(11) . ?
Ni2 O28 2.091(12) . ?
Ni2 O19 2.166(11) . ?
Ni3 O4 2.020(11) . ?
Ni3 O20 2.030(13) . ?
Ni3 O14 2.054(12) . ?
Ni3 O21 2.089(12) . ?
Ni3 O200 2.099(14) . ?
Ni3 O19 2.221(11) . ?
Ni4 N11 2.062(15) . ?
Ni4 O3 2.065(10) . ?
Ni4 N21 2.066(14) . ?
Ni4 O5 2.110(11) . ?
Ni4 O32 2.120(13) . ?
Ni4 O10 2.134(11) . ?
Ni5 O20 2.010(13) . ?
Ni5 N4 2.09(2) . ?
Ni5 N1 2.10(2) . ?
Ni5 O21 2.109(11) . ?
Ni5 N2 2.12(2) . ?
Ni5 O11 2.162(12) . ?
Ni6 O4 2.045(11) . ?
Ni6 N12 2.079(17) . ?
Ni6 O34 2.088(13) . ?
Ni6 N5 2.113(15) . ?
Ni6 O14 2.118(11) . ?
Ni6 O12 2.142(12) . ?
P1 O19 1.524(12) . ?
P1 O40 1.536(10) . ?
P1 O39 1.537(11) . ?
P1 O201 1.544(11) . ?
N21 C20 1.50(2) . ?
N2 C3 1.483(10) . ?
N2 C2 1.487(10) . ?
N5 C6 1.51(3) . ?
N11 C5 1.50(2) . ?
N12 C7 1.46(3) . ?
N1 C1 1.477(10) . ?
C20 C5 1.54(3) . ?
C6 C7 1.54(3) . ?
N4 C4 1.466(10) . ?
C2 C1 1.520(10) . ?
C2 C3 1.979(10) . ?
C4 C3 1.517(10) . ?

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
O31 W1 O21 104.3(5) . . ?
O31 W1 O17 103.1(5) . . ?
O21 W1 O17 92.1(5) . . ?
O31 W1 O9 98.6(5) . . ?
O21 W1 O9 89.7(5) . . ?
O17 W1 O9 157.1(5) . . ?
O31 W1 O8 99.1(5) . . ?
O21 W1 O8 156.5(5) . . ?
O17 W1 O8 84.4(5) . . ?
O9 W1 O8 84.9(4) . . ?
O31 W1 O39 170.9(5) . . ?
O21 W1 O39 84.4(4) . . ?
O17 W1 O39 73.8(4) . . ?
O9 W1 O39 83.6(4) . . ?
O8 W1 O39 72.2(4) . . ?
O100 W2 O11 103.4(5) . . ?
O100 W2 O9 100.0(5) . . ?
O11 W2 O9 90.7(5) . . ?
O100 W2 O13 101.7(5) . . ?
O11 W2 O13 92.0(5) . . ?
O9 W2 O13 156.8(5) . . ?
O100 W2 O1 98.6(5) . . ?
O11 W2 O1 157.9(5) . . ?
O9 W2 O1 85.6(5) . . ?
O13 W2 O1 83.3(5) . . ?
O100 W2 O201 170.5(5) . . ?
O11 W2 O201 85.0(4) . . ?
O9 W2 O201 83.9(4) . . ?
O13 W2 O201 73.4(4) . . ?
O1 W2 O201 72.9(4) . . ?
O24 W3 O10 103.0(5) . . ?
O24 W3 O23 101.6(5) . . ?
O10 W3 O23 92.0(5) . . ?
O24 W3 O22 102.4(5) . . ?
O10 W3 O22 90.1(5) . . ?
O23 W3 O22 154.7(5) . . ?
O24 W3 O2 101.5(5) . . ?
O10 W3 O2 155.5(5) . . ?
O23 W3 O2 83.2(5) . . ?
O22 W3 O2 84.5(5) . . ?
O24 W3 O40 171.5(5) . . ?
O10 W3 O40 83.8(4) . . ?
O23 W3 O40 72.7(4) . . ?
O22 W3 O40 82.5(4) . . ?
O2 W3 O40 71.8(4) . . ?
O33 W4 O5 105.7(6) . . ?
O33 W4 O22 103.0(6) . . ?
O5 W4 O22 92.9(5) . . ?
O33 W4 O13 99.9(5) . . ?
O5 W4 O13 88.3(5) . . ?
O22 W4 O13 155.8(5) . . ?
O33 W4 O6 98.2(5) . . ?
O5 W4 O6 155.4(5) . . ?
O22 W4 O6 87.2(5) . . ?
O13 W4 O6 82.0(5) . . ?
O33 W4 O201 168.5(5) . . ?
O5 W4 O201 82.9(4) . . ?
O22 W4 O201 84.0(4) . . ?
O13 W4 O201 72.2(4) . . ?
O6 W4 O201 72.7(4) . . ?
O37 W5 O25 103.3(5) . . ?
O37 W5 O7 100.8(6) . . ?
O25 W5 O7 88.7(5) . . ?
O37 W5 O8 102.0(5) . . ?
O25 W5 O8 154.4(5) . . ?
O7 W5 O8 90.0(5) . . ?
O37 W5 O16 101.3(6) . . ?
O25 W5 O16 85.5(5) . . ?
O7 W5 O16 157.9(5) . . ?
O8 W5 O16 86.2(5) . . ?
O37 W5 O39 170.1(5) . . ?
O25 W5 O39 84.3(4) . . ?
O7 W5 O39 72.8(4) . . ?
O8 W5 O39 71.0(4) . . ?
O16 W5 O39 85.4(4) . . ?
O38 W6 O12 104.0(6) . . ?
O38 W6 O27 100.5(6) . . ?
O12 W6 O27 91.6(5) . . ?
O38 W6 O23 102.2(6) . . ?
O12 W6 O23 91.0(5) . . ?
O27 W6 O23 155.8(5) . . ?
O38 W6 O15 99.9(5) . . ?
O12 W6 O15 156.0(5) . . ?
O27 W6 O15 84.5(5) . . ?
O23 W6 O15 83.3(5) . . ?
O38 W6 O40 170.9(5) . . ?
O12 W6 O40 84.1(4) . . ?
O27 W6 O40 83.1(4) . . ?
O23 W6 O40 73.2(4) . . ?
O15 W6 O40 72.0(4) . . ?
O36 W7 O6 101.7(6) . . ?
O36 W7 O26 102.8(5) . . ?
O6 W7 O26 88.5(5) . . ?
O36 W7 O1 102.7(5) . . ?
O6 W7 O1 89.3(5) . . ?
O26 W7 O1 154.3(5) . . ?
O36 W7 O16 102.2(6) . . ?
O6 W7 O16 156.1(5) . . ?
O26 W7 O16 85.0(5) . . ?
O1 W7 O16 86.7(5) . . ?
O29 W8 O14 103.7(6) . . ?
O29 W8 O17 103.2(5) . . ?
O14 W8 O17 91.0(5) . . ?
O29 W8 O27 100.0(6) . . ?
O14 W8 O27 90.7(5) . . ?
O17 W8 O27 155.7(5) . . ?
O29 W8 O7 99.5(5) . . ?
O14 W8 O7 156.8(5) . . ?
O17 W8 O7 83.8(5) . . ?
O27 W8 O7 85.2(5) . . ?
O29 W8 O39 171.5(5) . . ?
O14 W8 O39 84.1(4) . . ?
O17 W8 O39 73.0(4) . . ?
O27 W8 O39 83.0(4) . . ?
O7 W8 O39 72.7(4) . . ?
O35 W9 O2 103.6(5) . . ?
O35 W9 O15 101.0(6) . . ?
O2 W9 O15 90.4(5) . . ?
O35 W9 O26 103.4(6) . . ?
O2 W9 O26 89.4(5) . . ?
O15 W9 O26 154.9(5) . . ?
O35 W9 O25 101.7(6) . . ?
O2 W9 O25 154.6(5) . . ?
O15 W9 O25 86.9(5) . . ?
O26 W9 O25 82.6(5) . . ?
O35 W9 O40 171.5(5) . . ?
O2 W9 O40 72.0(4) . . ?
O15 W9 O40 72.1(4) . . ?
O26 W9 O40 84.1(4) . . ?
O25 W9 O40 83.2(4) . . ?
O4 Ni1 O10 172.9(5) . . ?
O4 Ni1 O3 97.2(4) . . ?
O10 Ni1 O3 82.0(4) . . ?
O4 Ni1 O12 81.8(4) . . ?
O10 Ni1 O12 98.1(4) . . ?
O3 Ni1 O12 173.0(4) . . ?
O4 Ni1 O30 95.3(5) . . ?
O10 Ni1 O30 91.8(5) . . ?
O3 Ni1 O30 96.0(5) . . ?
O12 Ni1 O30 91.0(5) . . ?
O4 Ni1 O19 84.7(4) . . ?
O10 Ni1 O19 88.2(4) . . ?
O3 Ni1 O19 83.3(4) . . ?
O12 Ni1 O19 89.8(4) . . ?
O30 Ni1 O19 179.2(5) . . ?
O3 Ni2 O20 96.9(5) . . ?
O3 Ni2 O5 83.6(4) . . ?
O20 Ni2 O5 172.7(5) . . ?
O3 Ni2 O11 174.8(4) . . ?
O20 Ni2 O11 83.2(5) . . ?
O5 Ni2 O11 95.6(5) . . ?
O3 Ni2 O28 95.3(5) . . ?
O20 Ni2 O28 91.4(5) . . ?
O5 Ni2 O28 95.8(5) . . ?
O11 Ni2 O28 89.9(5) . . ?
O3 Ni2 O19 84.5(4) . . ?
O20 Ni2 O19 84.0(5) . . ?
O5 Ni2 O19 88.8(4) . . ?
O11 Ni2 O19 90.4(4) . . ?
O28 Ni2 O19 175.4(5) . . ?
O4 Ni3 O20 96.2(5) . . ?
O4 Ni3 O14 82.9(4) . . ?
O20 Ni3 O14 173.4(5) . . ?
O4 Ni3 O21 172.3(5) . . ?
O20 Ni3 O21 81.4(5) . . ?
O14 Ni3 O21 98.6(4) . . ?
O4 Ni3 O200 98.6(5) . . ?
O20 Ni3 O200 97.1(5) . . ?
O14 Ni3 O200 89.4(5) . . ?
O21 Ni3 O200 89.0(5) . . ?
O4 Ni3 O19 84.0(4) . . ?
O20 Ni3 O19 82.7(4) . . ?
O14 Ni3 O19 90.7(4) . . ?
O21 Ni3 O19 88.5(4) . . ?
O200 Ni3 O19 177.5(5) . . ?
N11 Ni4 O3 95.6(5) . . ?
N11 Ni4 N21 84.2(6) . . ?
O3 Ni4 N21 177.9(5) . . ?
N11 Ni4 O5 177.2(5) . . ?
O3 Ni4 O5 81.6(4) . . ?
N21 Ni4 O5 98.6(5) . . ?
N11 Ni4 O32 94.9(6) . . ?
O3 Ni4 O32 97.2(5) . . ?
N21 Ni4 O32 84.9(6) . . ?
O5 Ni4 O32 85.7(5) . . ?
N11 Ni4 O10 93.1(5) . . ?
O3 Ni4 O10 79.9(4) . . ?
N21 Ni4 O10 98.0(5) . . ?
O5 Ni4 O10 86.2(4) . . ?
O32 Ni4 O10 171.8(5) . . ?
O20 Ni5 N4 94.7(7) . . ?
O20 Ni5 N1 93.8(7) . . ?
N4 Ni5 N1 92.2(10) . . ?
O20 Ni5 O21 81.4(5) . . ?
N4 Ni5 O21 91.9(8) . . ?
N1 Ni5 O21 173.9(7) . . ?
O20 Ni5 N2 177.9(6) . . ?
N4 Ni5 N2 87.3(8) . . ?
N1 Ni5 N2 87.0(8) . . ?
O21 Ni5 N2 97.7(6) . . ?
O20 Ni5 O11 81.5(5) . . ?
N4 Ni5 O11 175.1(7) . . ?
N1 Ni5 O11 91.2(7) . . ?
O21 Ni5 O11 84.5(4) . . ?
N2 Ni5 O11 96.5(6) . . ?
O4 Ni6 N12 96.4(6) . . ?
O4 Ni6 O34 93.7(5) . . ?
N12 Ni6 O34 91.6(7) . . ?
O4 Ni6 N5 178.9(5) . . ?
N12 Ni6 N5 84.2(6) . . ?
O34 Ni6 N5 87.2(6) . . ?
O4 Ni6 O14 80.8(4) . . ?
N12 Ni6 O14 95.6(6) . . ?
O34 Ni6 O14 171.4(5) . . ?
N5 Ni6 O14 98.2(6) . . ?
O4 Ni6 O12 79.9(4) . . ?
N12 Ni6 O12 176.3(6) . . ?
O34 Ni6 O12 88.2(5) . . ?
N5 Ni6 O12 99.5(5) . . ?
O14 Ni6 O12 84.3(4) . . ?
O19 P1 O40 109.6(6) . . ?
O19 P1 O39 111.2(6) . . ?
O40 P1 O39 108.0(6) . . ?
O19 P1 O201 109.6(6) . . ?
O40 P1 O201 109.3(6) . . ?
O39 P1 O201 109.0(6) . . ?
W7 O1 W2 126.3(6) . . ?
W9 O2 W3 127.7(6) . . ?
Ni2 O3 Ni1 99.9(4) . . ?
Ni2 O3 Ni4 98.4(4) . . ?
Ni1 O3 Ni4 99.6(4) . . ?
Ni3 O4 Ni1 100.7(5) . . ?
Ni3 O4 Ni6 99.2(5) . . ?
Ni1 O4 Ni6 100.6(5) . . ?
W4 O5 Ni2 137.0(6) . . ?
W4 O5 Ni4 123.5(6) . . ?
Ni2 O5 Ni4 95.5(5) . . ?
W7 O6 W4 127.4(6) . . ?
W5 O7 W8 125.7(6) . . ?
W5 O8 W1 126.9(6) . . ?
W2 O9 W1 149.1(6) . . ?
W3 O10 Ni1 133.8(6) . . ?
W3 O10 Ni4 125.5(6) . . ?
Ni1 O10 Ni4 97.7(4) . . ?
W2 O11 Ni2 133.6(6) . . ?
W2 O11 Ni5 128.1(6) . . ?
Ni2 O11 Ni5 94.1(5) . . ?
W6 O12 Ni1 134.1(6) . . ?
W6 O12 Ni6 126.2(6) . . ?
Ni1 O12 Ni6 96.5(4) . . ?
W2 O13 W4 123.8(6) . . ?
W8 O14 Ni3 133.6(6) . . ?
W8 O14 Ni6 127.7(6) . . ?
Ni3 O14 Ni6 95.8(5) . . ?
W9 O15 W6 126.3(6) . . ?
W7 O16 W5 149.1(6) . . ?
W1 O17 W8 124.0(6) . . ?
P1 O19 Ni2 125.3(6) . . ?
P1 O19 Ni1 125.3(6) . . ?
Ni2 O19 Ni1 92.0(4) . . ?
P1 O19 Ni3 122.1(6) . . ?
Ni2 O19 Ni3 91.6(4) . . ?
Ni1 O19 Ni3 90.5(4) . . ?
Ni5 O20 Ni3 100.3(6) . . ?
Ni5 O20 Ni2 100.1(5) . . ?
Ni3 O20 Ni2 101.4(5) . . ?
W1 O21 Ni3 132.9(6) . . ?
W1 O21 Ni5 129.6(6) . . ?
Ni3 O21 Ni5 95.3(5) . . ?
W4 O22 W3 149.6(6) . . ?
W6 O23 W3 125.1(6) . . ?
W5 O25 W9 153.1(7) . . ?
W7 O26 W9 154.2(7) . . ?
W6 O27 W8 148.6(6) . . ?
P1 O39 W1 125.8(6) . . ?
P1 O39 W8 126.2(6) . . ?
W1 O39 W8 88.8(3) . . ?
P1 O39 W5 126.0(6) . . ?
W1 O39 W5 89.4(3) . . ?
W8 O39 W5 88.6(3) . . ?
P1 O40 W6 126.3(6) . . ?
P1 O40 W3 125.4(6) . . ?
W6 O40 W3 88.6(3) . . ?
P1 O40 W9 127.0(6) . . ?
W6 O40 W9 89.2(3) . . ?
W3 O40 W9 88.2(3) . . ?
C20 N21 Ni4 109.3(11) . . ?
C3 N2 C2 83.5(7) . . ?
C3 N2 Ni5 102.9(17) . . ?
C2 N2 Ni5 107.4(17) . . ?
C6 N5 Ni6 105.4(12) . . ?
P1 O201 W2 125.9(6) . . ?
P1 O201 W4 125.5(6) . . ?
W2 O201 W4 90.2(3) . . ?
C5 N11 Ni4 107.3(11) . . ?
C7 N12 Ni6 108.5(14) . . ?
C1 N1 Ni5 105.7(17) . . ?
N21 C20 C5 106.6(16) . . ?
N11 C5 C20 107.7(16) . . ?
N5 C6 C7 108.1(18) . . ?
N12 C7 C6 107.7(19) . . ?
C4 N4 Ni5 112.6(17) . . ?
N2 C2 C1 114(2) . . ?
N2 C2 C3 48.1(5) . . ?
C1 C2 C3 128(2) . . ?
N1 C1 C2 116(2) . . ?
N4 C4 C3 110(2) . . ?
N2 C3 C4 125(2) . . ?
N2 C3 C2 48.3(5) . . ?
C4 C3 C2 133(3) . . ?

_refine_diff_density_max         3.493
_refine_diff_density_min         -2.878
_refine_diff_density_rms         0.377

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1982922'
loop_
_audit_author_name
_audit_author_address
A
;bit
China
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H114 N20 Ni12 O78 P2 W18'
_chemical_formula_weight         6583.58

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'
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           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_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+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   21.851(2)
_cell_length_b                   21.0544(19)
_cell_length_c                   16.7960(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7727.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7891
_cell_measurement_theta_min      2.2832
_cell_measurement_theta_max      28.2029

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.830
_exptl_crystal_F_000             6016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    14.864
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_T_max  0.069
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   
;
 ?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37104
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.343
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_full        24.990
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6972
_reflns_number_gt                6404
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0426P)²+101.2687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.003(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6972
_refine_ls_number_parameters     476
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.992
_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 0.0000 0.43159(5) 1.24204(6) 0.0130(2) Uani 1 2 d S T P . .
W2 W 0.07810(3) 0.50015(4) 1.08607(5) 0.01369(17) Uani 1 1 d . . . . .
W3 W 0.08562(3) 0.28136(4) 1.21156(4) 0.01527(18) Uani 1 1 d . . . . .
W4 W 0.16302(3) 0.35024(4) 1.05454(5) 0.01533(17) Uani 1 1 d . . . . .
W5 W 0.08483(4) 0.21164(4) 1.02642(5) 0.01640(19) Uani 1 1 d . . . . .
Ni1 Ni 0.0000 0.46044(15) 0.90699(19) 0.0123(7) Uani 1 2 d S T P . .
Ni2 Ni 0.07329(11) 0.33425(11) 0.87757(14) 0.0141(5) Uani 1 1 d . . . . .
Ni3 Ni 0.0000 0.20743(16) 0.8483(2) 0.0189(8) Uani 1 2 d S T P . .
Ni4 Ni 0.14629(11) 0.46420(11) 0.90130(14) 0.0175(5) Uani 1 1 d . . . . .
P1 P 0.0000 0.3551(3) 1.0486(4) 0.0106(13) Uani 1 2 d S T P . .
O1 O 0.0000 0.5434(8) 1.0888(11) 0.015(4) Uani 1 2 d S T P . .
O2 O 0.0717(5) 0.4274(6) 0.8404(8) 0.012(3) Uani 1 1 d . . . . .
O3 O 0.0610(6) 0.4880(6) 1.2017(8) 0.014(3) Uani 1 1 d . . . . .
O4 O 0.0707(6) 0.4864(6) 0.9796(8) 0.017(3) Uani 1 1 d . . . . .
O5 O 0.1330(6) 0.4304(6) 1.0945(8) 0.017(3) Uani 1 1 d . . . . .
O6 O 0.0000 0.3018(8) 0.8122(10) 0.015(4) Uani 1 2 d S T P . .
O7 O 0.1586(6) 0.2617(6) 1.0294(7) 0.017(3) Uani 1 1 d . . . . .
O8 O 0.0960(6) 0.2114(6) 1.1433(8) 0.022(3) Uani 1 1 d . . . . .
O9 O 0.1542(6) 0.3207(6) 1.1652(7) 0.018(3) Uani 1 1 d . . . . .
O14 O 0.0000 0.4186(8) 1.0949(10) 0.016(4) Uani 1 2 d S T P . .
O15 O 0.0571(5) 0.3177(6) 1.0732(7) 0.013(3) Uani 1 1 d . . . . .
O74 O 0.0651(6) 0.2444(6) 0.9291(8) 0.021(3) Uani 1 1 d . . . . .
O70 O 0.0000 0.4535(8) 1.3411(10) 0.015(4) Uani 1 2 d S TU P . .
O73 O 0.0598(6) 0.3676(6) 1.2413(7) 0.015(3) Uani 1 1 d . . . . .
O72 O 0.1381(5) 0.3725(6) 0.9548(7) 0.015(3) Uani 1 1 d . . . . .
O78 O 0.0000 0.2631(8) 1.2187(12) 0.020(4) Uani 1 2 d S T P . .
O71 O 0.0000 0.1157(9) 0.9022(13) 0.028(5) Uani 1 2 d S T P . .
O79 O 0.0000 0.1941(9) 1.0461(11) 0.022(4) Uani 1 2 d S T P . .
N1 N -0.0692(9) 0.1716(9) 0.7747(11) 0.031(5) Uani 1 1 d . . . . .
N2 N 0.1388(8) 0.3060(8) 0.7985(9) 0.019(4) Uani 1 1 d . . . . .
N3 N 0.2141(7) 0.4408(8) 0.8166(10) 0.024(4) Uani 1 1 d . U . . .
O81 O 0.2404(5) 0.3644(6) 1.0508(9) 0.023(3) Uani 1 1 d . U . . .
O80 O 0.1136(7) 0.1377(7) 1.0060(8) 0.028(3) Uani 1 1 d . . . . .
O75 O 0.0000 0.3687(9) 0.9581(10) 0.017(4) Uani 1 2 d S T P . .
O76 O 0.1283(6) 0.5625(6) 1.0917(8) 0.024(3) Uani 1 1 d . . . . .
O77 O 0.1139(7) 0.2534(7) 1.3010(8) 0.026(3) Uani 1 1 d . . . . .
C6 C 0.1390(10) 0.3296(9) 0.7241(12) 0.027(5) Uani 1 1 d . . . . .
C13 C 0.3086(15) 0.4208(14) 0.713(2) 0.063(9) Uani 1 1 d . . . . .
C2 C -0.1489(11) 0.0939(13) 0.7581(15) 0.042(6) Uani 1 1 d . . . . .
C11 C 0.2141(12) 0.4678(11) 0.7419(13) 0.039(6) Uani 1 1 d . . . . .
C5 C -0.0742(12) 0.1894(12) 0.7016(17) 0.045(7) Uani 1 1 d . . . . .
C1 C -0.1073(11) 0.1256(12) 0.8033(15) 0.039(6) Uani 1 1 d . . . . .
C7 C 0.1833(11) 0.3135(12) 0.6668(13) 0.036(6) Uani 1 1 d . . . . .
C8 C 0.2300(11) 0.2700(11) 0.6894(16) 0.039(6) Uani 1 1 d . . . . .
C9 C 0.2292(10) 0.2465(11) 0.7695(14) 0.033(5) Uani 1 1 d . U . . .
C12 C 0.2610(13) 0.4597(14) 0.6881(16) 0.052(7) Uani 1 1 d . . . . .
C14 C 0.3070(13) 0.3926(15) 0.784(2) 0.060(8) Uani 1 1 d . . . . .
C15 C 0.2592(11) 0.4015(10) 0.8363(16) 0.037(6) Uani 1 1 d . . . . .
C10 C 0.1850(10) 0.2653(10) 0.8210(15) 0.033(5) Uani 1 1 d . . . . .
N5 N 0.2189(8) 0.4947(9) 0.9783(10) 0.026(4) Uani 1 1 d . . . . .
N4 N 0.1383(8) 0.5579(9) 0.8607(13) 0.036(5) Uani 1 1 d . . . . .
C18 C 0.2613(11) 0.5455(11) 0.9510(14) 0.037(6) Uani 1 1 d . . . . .
C17 C 0.2277(13) 0.6051(12) 0.9319(17) 0.047(7) Uani 1 1 d . . . . .
C16 C 0.1902(12) 0.6044(11) 0.8567(16) 0.044(6) Uani 1 1 d . U . . .
C3 C -0.1559(13) 0.1103(14) 0.676(2) 0.067(10) Uani 1 1 d . . . . .
C4 C -0.1210(18) 0.1589(14) 0.647(2) 0.070(10) Uani 1 1 d . . . . .
O1W O 0.0000 0.3340(12) 0.6491(16) 0.055(7) Uani 1 2 d S TU 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
W1 O70 1.726(17) . ?
W1 O73 1.877(12) 3 ?
W1 O73 1.877(12) . ?
W1 O3 1.908(12) 3 ?
W1 O3 1.908(12) . ?
W1 O14 2.486(17) . ?
W2 O76 1.712(12) . ?
W2 O4 1.818(13) . ?
W2 O5 1.901(12) . ?
W2 O1 1.935(8) . ?
W2 O3 1.995(13) . ?
W2 O14 2.426(12) . ?
W3 O77 1.728(13) . ?
W3 O9 1.880(13) . ?
W3 O8 1.881(14) . ?
W3 O78 1.914(4) . ?
W3 O73 1.966(12) . ?
W3 O15 2.525(12) . ?
W4 O81 1.718(12) . ?
W4 O72 1.822(13) . ?
W4 O7 1.915(12) . ?
W4 O5 1.931(12) . ?
W4 O9 1.970(12) . ?
W4 O15 2.435(11) . ?
W5 O80 1.714(14) . ?
W5 O74 1.826(13) . ?
W5 O79 1.919(5) . ?
W5 O7 1.927(13) . ?
W5 O8 1.978(14) . ?
W5 O15 2.444(12) . ?
Ni1 O4 2.043(13) 3 ?
Ni1 O4 2.043(13) . ?
Ni1 O2 2.047(12) . ?
Ni1 O2 2.047(12) 3 ?
Ni1 O75 2.113(19) . ?
Ni1 O70 2.124(17) 2_564 ?
Ni2 N2 2.042(17) . ?
Ni2 O2 2.058(12) . ?
Ni2 O6 2.059(11) . ?
Ni2 O72 2.083(12) . ?
Ni2 O74 2.088(14) . ?
Ni2 O75 2.218(12) . ?
Ni3 O6 2.078(18) . ?
Ni3 N1 2.094(18) 3 ?
Ni3 N1 2.094(18) . ?
Ni3 O74 2.115(14) 3 ?
Ni3 O74 2.115(14) . ?
Ni3 O71 2.133(19) . ?
Ni4 O2 2.076(12) . ?
Ni4 N4 2.095(18) . ?
Ni4 N3 2.113(17) . ?
Ni4 O72 2.138(13) . ?
Ni4 N5 2.145(17) . ?
Ni4 O4 2.163(14) . ?
P1 O15 1.532(12) . ?
P1 O15 1.532(12) 3 ?
P1 O14 1.546(18) . ?
P1 O75 1.546(19) . ?
O1 W2 1.934(8) 3 ?
O6 Ni2 2.059(11) 3 ?
O14 W2 2.426(12) 3 ?
O70 Ni1 2.124(16) 2_565 ?
O78 W3 1.914(4) 3 ?
O79 W5 1.919(5) 3 ?
N1 C5 1.29(3) . ?
N1 C1 1.36(3) . ?
N2 C6 1.34(3) . ?
N2 C10 1.38(3) . ?
N3 C15 1.33(3) . ?
N3 C11 1.38(3) . ?
O75 Ni2 2.218(12) 3 ?
C6 C7 1.41(3) . ?
C13 C14 1.34(4) . ?
C13 C12 1.39(4) . ?
C2 C1 1.36(3) . ?
C2 C3 1.43(4) . ?
C11 C12 1.38(3) . ?
C5 C4 1.52(4) . ?
C7 C8 1.42(3) . ?
C8 C9 1.43(3) . ?
C9 C10 1.36(3) . ?
C14 C15 1.37(4) . ?
N5 C18 1.49(3) . ?
N4 C16 1.50(3) . ?
C18 C17 1.49(3) . ?
C17 C16 1.51(3) . ?
C3 C4 1.37(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O70 W1 O73 101.4(5) . 3 ?
O70 W1 O73 101.4(5) . . ?
O73 W1 O73 88.2(8) 3 . ?
O70 W1 O3 100.1(5) . 3 ?
O73 W1 O3 87.6(5) 3 3 ?
O73 W1 O3 158.4(5) . 3 ?
O70 W1 O3 100.1(5) . . ?
O73 W1 O3 158.4(5) 3 . ?
O73 W1 O3 87.6(5) . . ?
O3 W1 O3 88.6(7) 3 . ?
O70 W1 O14 170.9(7) . . ?
O73 W1 O14 85.1(5) 3 . ?
O73 W1 O14 85.1(5) . . ?
O3 W1 O14 73.5(5) 3 . ?
O3 W1 O14 73.5(5) . . ?
O76 W2 O4 103.5(6) . . ?
O76 W2 O5 100.6(6) . . ?
O4 W2 O5 90.3(6) . . ?
O76 W2 O1 101.7(7) . . ?
O4 W2 O1 91.1(7) . . ?
O5 W2 O1 156.6(6) . . ?
O76 W2 O3 99.5(6) . . ?
O4 W2 O3 157.0(5) . . ?
O5 W2 O3 86.9(5) . . ?
O1 W2 O3 82.6(6) . . ?
O76 W2 O14 171.7(6) . . ?
O4 W2 O14 83.4(6) . . ?
O5 W2 O14 83.8(5) . . ?
O1 W2 O14 73.2(6) . . ?
O3 W2 O14 73.6(6) . . ?
O77 W3 O9 103.0(6) . . ?
O77 W3 O8 102.7(6) . . ?
O9 W3 O8 89.8(6) . . ?
O77 W3 O78 103.1(8) . . ?
O9 W3 O78 153.3(7) . . ?
O8 W3 O78 90.0(7) . . ?
O77 W3 O73 101.3(6) . . ?
O9 W3 O73 85.8(5) . . ?
O8 W3 O73 155.9(5) . . ?
O78 W3 O73 83.6(6) . . ?
O77 W3 O15 172.7(6) . . ?
O9 W3 O15 71.5(5) . . ?
O8 W3 O15 72.9(5) . . ?
O78 W3 O15 82.9(6) . . ?
O73 W3 O15 83.3(5) . . ?
O81 W4 O72 102.4(6) . . ?
O81 W4 O7 102.1(6) . . ?
O72 W4 O7 91.9(6) . . ?
O81 W4 O5 101.3(6) . . ?
O72 W4 O5 89.6(5) . . ?
O7 W4 O5 155.6(5) . . ?
O81 W4 O9 100.7(6) . . ?
O72 W4 O9 156.8(5) . . ?
O7 W4 O9 84.0(5) . . ?
O5 W4 O9 85.1(5) . . ?
O81 W4 O15 171.6(5) . . ?
O72 W4 O15 84.7(5) . . ?
O7 W4 O15 73.0(5) . . ?
O5 W4 O15 83.0(5) . . ?
O9 W4 O15 72.3(5) . . ?
O80 W5 O74 104.5(6) . . ?
O80 W5 O79 102.3(8) . . ?
O74 W5 O79 90.0(7) . . ?
O80 W5 O7 101.2(6) . . ?
O74 W5 O7 90.8(6) . . ?
O79 W5 O7 155.4(7) . . ?
O80 W5 O8 98.7(6) . . ?
O74 W5 O8 156.7(6) . . ?
O79 W5 O8 87.0(7) . . ?
O7 W5 O8 82.7(5) . . ?
O80 W5 O15 170.3(5) . . ?
O74 W5 O15 83.4(5) . . ?
O79 W5 O15 83.1(6) . . ?
O7 W5 O15 72.5(5) . . ?
O8 W5 O15 73.4(5) . . ?
O4 Ni1 O4 98.3(8) 3 . ?
O4 Ni1 O2 174.9(5) 3 . ?
O4 Ni1 O2 80.7(5) . . ?
O4 Ni1 O2 80.7(5) 3 3 ?
O4 Ni1 O2 174.9(5) . 3 ?
O2 Ni1 O2 99.8(7) . 3 ?
O4 Ni1 O75 90.1(5) 3 . ?
O4 Ni1 O75 90.1(5) . . ?
O2 Ni1 O75 84.9(5) . . ?
O2 Ni1 O75 84.9(5) 3 . ?
O4 Ni1 O70 94.8(5) 3 2_564 ?
O4 Ni1 O70 94.8(5) . 2_564 ?
O2 Ni1 O70 90.3(5) . 2_564 ?
O2 Ni1 O70 90.3(5) 3 2_564 ?
O75 Ni1 O70 172.5(7) . 2_564 ?
N2 Ni2 O2 95.3(6) . . ?
N2 Ni2 O6 95.9(6) . . ?
O2 Ni2 O6 98.1(6) . . ?
N2 Ni2 O72 92.3(6) . . ?
O2 Ni2 O72 80.4(5) . . ?
O6 Ni2 O72 171.8(5) . . ?
N2 Ni2 O74 93.8(6) . . ?
O2 Ni2 O74 170.9(5) . . ?
O6 Ni2 O74 81.6(6) . . ?
O72 Ni2 O74 98.6(5) . . ?
N2 Ni2 O75 176.7(7) . . ?
O2 Ni2 O75 82.0(6) . . ?
O6 Ni2 O75 82.7(5) . . ?
O72 Ni2 O75 89.1(5) . . ?
O74 Ni2 O75 89.0(6) . . ?
O6 Ni3 N1 99.9(6) . 3 ?
O6 Ni3 N1 99.9(6) . . ?
N1 Ni3 N1 92.5(11) 3 . ?
O6 Ni3 O74 80.5(5) . 3 ?
N1 Ni3 O74 175.9(7) 3 3 ?
N1 Ni3 O74 91.5(6) . 3 ?
O6 Ni3 O74 80.5(5) . . ?
N1 Ni3 O74 91.5(6) 3 . ?
N1 Ni3 O74 175.9(7) . . ?
O74 Ni3 O74 84.6(7) 3 . ?
O6 Ni3 O71 171.9(8) . . ?
N1 Ni3 O71 85.6(7) 3 . ?
N1 Ni3 O71 85.6(7) . . ?
O74 Ni3 O71 93.5(6) 3 . ?
O74 Ni3 O71 93.5(6) . . ?
O2 Ni4 N4 97.2(6) . . ?
O2 Ni4 N3 97.6(6) . . ?
N4 Ni4 N3 93.4(8) . . ?
O2 Ni4 O72 78.7(5) . . ?
N4 Ni4 O72 168.8(7) . . ?
N3 Ni4 O72 97.6(6) . . ?
O2 Ni4 N5 172.0(6) . . ?
N4 Ni4 N5 88.6(7) . . ?
N3 Ni4 N5 87.5(7) . . ?
O72 Ni4 N5 94.5(6) . . ?
O2 Ni4 O4 77.3(5) . . ?
N4 Ni4 O4 86.0(7) . . ?
N3 Ni4 O4 174.8(6) . . ?
O72 Ni4 O4 82.9(5) . . ?
N5 Ni4 O4 97.7(6) . . ?
O15 P1 O15 109.0(10) . 3 ?
O15 P1 O14 108.0(6) . . ?
O15 P1 O14 108.0(6) 3 . ?
O15 P1 O75 111.1(6) . . ?
O15 P1 O75 111.1(6) 3 . ?
O14 P1 O75 109.6(10) . . ?
W2 O1 W2 123.8(9) 3 . ?
Ni1 O2 Ni2 99.9(5) . . ?
Ni1 O2 Ni4 101.8(5) . . ?
Ni2 O2 Ni4 101.1(5) . . ?
W1 O3 W2 123.8(6) . . ?
W2 O4 Ni1 134.2(8) . . ?
W2 O4 Ni4 124.4(7) . . ?
Ni1 O4 Ni4 99.0(6) . . ?
W2 O5 W4 149.8(7) . . ?
Ni2 O6 Ni2 102.2(7) . 3 ?
Ni2 O6 Ni3 99.3(6) . . ?
Ni2 O6 Ni3 99.3(6) 3 . ?
W4 O7 W5 125.5(7) . . ?
W3 O8 W5 126.1(7) . . ?
W3 O9 W4 127.5(7) . . ?
P1 O14 W2 125.5(6) . 3 ?
P1 O14 W2 125.5(6) . . ?
W2 O14 W2 89.4(6) 3 . ?
P1 O14 W1 126.6(10) . . ?
W2 O14 W1 89.0(5) 3 . ?
W2 O14 W1 89.0(5) . . ?
P1 O15 W4 126.5(7) . . ?
P1 O15 W5 125.8(7) . . ?
W4 O15 W5 88.8(4) . . ?
P1 O15 W3 127.3(7) . . ?
W4 O15 W3 88.2(4) . . ?
W5 O15 W3 87.6(4) . . ?
W5 O74 Ni2 133.9(7) . . ?
W5 O74 Ni3 126.5(7) . . ?
Ni2 O74 Ni3 97.2(6) . . ?
W1 O70 Ni1 136.9(10) . 2_565 ?
W1 O73 W3 149.9(7) . . ?
W4 O72 Ni2 132.6(7) . . ?
W4 O72 Ni4 126.4(7) . . ?
Ni2 O72 Ni4 98.3(5) . . ?
W3 O78 W3 155.7(10) . 3 ?
W5 O79 W5 150.0(11) 3 . ?
C5 N1 C1 119(2) . . ?
C5 N1 Ni3 121.2(18) . . ?
C1 N1 Ni3 119.3(16) . . ?
C6 N2 C10 118.9(19) . . ?
C6 N2 Ni2 119.9(13) . . ?
C10 N2 Ni2 121.1(14) . . ?
C15 N3 C11 119(2) . . ?
C15 N3 Ni4 119.8(15) . . ?
C11 N3 Ni4 121.2(16) . . ?
P1 O75 Ni1 124.6(10) . . ?
P1 O75 Ni2 122.6(6) . . ?
Ni1 O75 Ni2 92.9(6) . . ?
P1 O75 Ni2 122.6(6) . 3 ?
Ni1 O75 Ni2 92.9(6) . 3 ?
Ni2 O75 Ni2 92.4(7) . 3 ?
N2 C6 C7 123(2) . . ?
C14 C13 C12 121(3) . . ?
C1 C2 C3 119(3) . . ?
N3 C11 C12 123(3) . . ?
N1 C5 C4 121(3) . . ?
C2 C1 N1 124(2) . . ?
C6 C7 C8 118(2) . . ?
C7 C8 C9 118(2) . . ?
C10 C9 C8 120(2) . . ?
C11 C12 C13 116(3) . . ?
C13 C14 C15 122(3) . . ?
N3 C15 C14 119(3) . . ?
C9 C10 N2 122(2) . . ?
C18 N5 Ni4 119.4(13) . . ?
C16 N4 Ni4 124.5(14) . . ?
N5 C18 C17 111(2) . . ?
C18 C17 C16 116(2) . . ?
N4 C16 C17 112(2) . . ?
C4 C3 C2 118(3) . . ?
C3 C4 C5 118(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O76 W2 O4 Ni1 -143.4(10) . . . . ?
O5 W2 O4 Ni1 115.6(10) . . . . ?
O1 W2 O4 Ni1 -41.0(10) . . . . ?
O3 W2 O4 Ni1 33(2) . . . . ?
O14 W2 O4 Ni1 31.9(9) . . . . ?
O76 W2 O4 Ni4 58.3(9) . . . . ?
O5 W2 O4 Ni4 -42.7(8) . . . . ?
O1 W2 O4 Ni4 160.7(8) . . . . ?
O3 W2 O4 Ni4 -125.6(12) . . . . ?
O14 W2 O4 Ni4 -126.4(8) . . . . ?
O77 W3 O8 W5 -170.7(9) . . . . ?
O9 W3 O8 W5 -67.4(9) . . . . ?
O78 W3 O8 W5 85.9(10) . . . . ?
O73 W3 O8 W5 12(2) . . . . ?
O15 W3 O8 W5 3.3(7) . . . . ?
O77 W3 O9 W4 167.8(8) . . . . ?
O8 W3 O9 W4 64.8(9) . . . . ?
O78 W3 O9 W4 -24.7(19) . . . . ?
O73 W3 O9 W4 -91.5(8) . . . . ?
O15 W3 O9 W4 -7.2(7) . . . . ?
O15 P1 O14 W2 -179.0(8) . . . 3 ?
O15 P1 O14 W2 -61.4(12) 3 . . 3 ?
O75 P1 O14 W2 59.8(9) . . . 3 ?
O15 P1 O14 W2 61.4(12) . . . . ?
O15 P1 O14 W2 179.0(8) 3 . . . ?
O75 P1 O14 W2 -59.8(8) . . . . ?
O15 P1 O14 W1 -58.8(6) . . . . ?
O15 P1 O14 W1 58.8(6) 3 . . . ?
O75 P1 O14 W1 180.000(2) . . . . ?
O15 P1 O15 W4 -178.81(18) 3 . . . ?
O14 P1 O15 W4 -61.8(10) . . . . ?
O75 P1 O15 W4 58.4(11) . . . . ?
O15 P1 O15 W5 61.1(12) 3 . . . ?
O14 P1 O15 W5 178.1(8) . . . . ?
O75 P1 O15 W5 -61.7(11) . . . . ?
O15 P1 O15 W3 -57.9(12) 3 . . . ?
O14 P1 O15 W3 59.1(10) . . . . ?
O75 P1 O15 W3 179.3(8) . . . . ?
O80 W5 O74 Ni2 -140.1(10) . . . . ?
O79 W5 O74 Ni2 117.2(10) . . . . ?
O7 W5 O74 Ni2 -38.3(10) . . . . ?
O8 W5 O74 Ni2 35(2) . . . . ?
O15 W5 O74 Ni2 34.1(9) . . . . ?
O80 W5 O74 Ni3 62.0(10) . . . . ?
O79 W5 O74 Ni3 -40.7(9) . . . . ?
O7 W5 O74 Ni3 163.9(8) . . . . ?
O8 W5 O74 Ni3 -123.0(14) . . . . ?
O15 W5 O74 Ni3 -123.8(8) . . . . ?
O73 W1 O70 Ni1 -134.8(4) 3 . . 2_565 ?
O73 W1 O70 Ni1 134.8(4) . . . 2_565 ?
O3 W1 O70 Ni1 -45.2(4) 3 . . 2_565 ?
O3 W1 O70 Ni1 45.2(4) . . . 2_565 ?
O70 W1 O73 W3 130.5(14) . . . . ?
O73 W1 O73 W3 29.2(17) 3 . . . ?
O3 W1 O73 W3 -50(2) 3 . . . ?
O3 W1 O73 W3 -129.6(14) . . . . ?
O14 W1 O73 W3 -56.0(14) . . . . ?
O81 W4 O72 Ni2 142.1(9) . . . . ?
O7 W4 O72 Ni2 39.3(9) . . . . ?
O5 W4 O72 Ni2 -116.4(9) . . . . ?
O9 W4 O72 Ni2 -40(2) . . . . ?
O15 W4 O72 Ni2 -33.4(8) . . . . ?
O81 W4 O72 Ni4 -60.9(9) . . . . ?
O7 W4 O72 Ni4 -163.7(8) . . . . ?
O5 W4 O72 Ni4 40.6(8) . . . . ?
O9 W4 O72 Ni4 117.1(13) . . . . ?
O15 W4 O72 Ni4 123.6(8) . . . . ?
O15 P1 O75 Ni1 -119.2(6) . . . . ?
O15 P1 O75 Ni1 119.2(6) 3 . . . ?
O14 P1 O75 Ni1 0.000(4) . . . . ?
O15 P1 O75 Ni2 1.8(12) . . . . ?
O15 P1 O75 Ni2 -119.8(8) 3 . . . ?
O14 P1 O75 Ni2 121.0(8) . . . . ?
O15 P1 O75 Ni2 119.7(8) . . . 3 ?
O15 P1 O75 Ni2 -1.8(12) 3 . . 3 ?
O14 P1 O75 Ni2 -121.0(8) . . . 3 ?
C10 N2 C6 C7 2(3) . . . . ?
Ni2 N2 C6 C7 178.6(18) . . . . ?
C15 N3 C11 C12 -5(3) . . . . ?
Ni4 N3 C11 C12 172.4(19) . . . . ?
C1 N1 C5 C4 -1(4) . . . . ?
Ni3 N1 C5 C4 175(2) . . . . ?
C3 C2 C1 N1 -2(4) . . . . ?
C5 N1 C1 C2 4(4) . . . . ?
Ni3 N1 C1 C2 -172(2) . . . . ?
N2 C6 C7 C8 0(4) . . . . ?
C6 C7 C8 C9 -1(4) . . . . ?
C7 C8 C9 C10 0(4) . . . . ?
N3 C11 C12 C13 2(4) . . . . ?
C14 C13 C12 C11 1(4) . . . . ?
C12 C13 C14 C15 -1(5) . . . . ?
C11 N3 C15 C14 5(3) . . . . ?
Ni4 N3 C15 C14 -172.1(19) . . . . ?
C13 C14 C15 N3 -2(4) . . . . ?
C8 C9 C10 N2 1(4) . . . . ?
C6 N2 C10 C9 -2(3) . . . . ?
Ni2 N2 C10 C9 -179.4(17) . . . . ?
Ni4 N5 C18 C17 59(2) . . . . ?
N5 C18 C17 C16 -73(3) . . . . ?
Ni4 N4 C16 C17 -47(3) . . . . ?
C18 C17 C16 N4 65(3) . . . . ?
C1 C2 C3 C4 -2(4) . . . . ?
C2 C3 C4 C5 4(5) . . . . ?
N1 C5 C4 C3 -3(5) . . . . ?

_refine_diff_density_max         2.345
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.246

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.062 977 306 ' '
2 0.500 0.500 -0.047 977 306 ' '
_platon_squeeze_details          
;
;

