# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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).
# 
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# 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 
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data_wss0412_0m-15a
_database_code_depnum_ccdc_archive 'CCDC 1948678'
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(H2 Na Ni0.99 O41 P W11.01), C84 H138 N24 Ni24 O190 P4 S6 W36, 2(C12 H40 N8 Ni2), 4(C6 H24 N4 Ni O2), 4(C5.5 H19.5 N4 Ni)'
_chemical_formula_sum            'C154 H396 N72 Na2 Ni37.99 O280 P6 S6 W58.01'
_chemical_formula_weight         21056.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   23.311(3)
_cell_length_b                   39.040(4)
_cell_length_c                   27.663(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.026(4)
_cell_angle_gamma                90
_cell_volume                     24197(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.302
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             19250
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            177017
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16904
_reflns_number_total             22879
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.560
_refine_diff_density_min         -3.654
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1494
_refine_ls_number_reflns         22879
_refine_ls_number_restraints     570
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+805.4865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N8-N75
 2.8 with sigma of 0.02
 Ni7-C48_$1
 2.8 with sigma of 0.02
 Ni7-C49_$1
 2.8 with sigma of 0.02
 Ni7-C46_$1
 2.8 with sigma of 0.02
 Ni7-C45_$1
 2.8 with sigma of 0.02
 N74-N7
 2.8 with sigma of 0.02
 N74-C46 = C45-C46 = N7-C45 = N75-C48 = C49-C48 = N8-C49
 1.48 with sigma of 0.01
 Ni7-N7_$1 = Ni7-N74_$1 = Ni7-N75_$1 = Ni7-N8_$1
 2 with sigma of 0.02
 C36-C35 = N17-C35 = N18-C36
 1.48 with sigma of 0.02
 N19-C39 = C39-C38 = N20-C38
 1.48 with sigma of 0.02
 Ni10-N19_$1 = Ni10-N20_$1 = Ni10-N18_$1 = Ni10-N17_$1
 1.85 with sigma of 0.02
 Ni10-C39_$1 = Ni10-C35_$1
 2.8 with sigma of 0.02
 N17-N18
 2.8 with sigma of 0.02
 N20-N19
 2.8 with sigma of 0.02
 N19-C39 = C39-C38 = N20-C38 = N18-C36 = N17-C35 = C36-C35
 1.48 with sigma of 0.02
 Ni10-C36_$1
 2.8 with sigma of 0.02
 Ni10-C38_$1
 2.8 with sigma of 0.02
 N15-C29 = C30-C29 = N16-C30 = C31-C30
 1.5 with sigma of 0.01
 C34-C33 = C33-C32 = N13-C32 = N14-C33
 1.5 with sigma of 0.01
 C49-C50 = C46-C47
 1.48 with sigma of 0.01
 C48-C50 = C45-C47
 2.5 with sigma of 0.02
 C45-C47 = C47-N74
 2.6 with sigma of 0.02
 C37-C35 = C40-C39
 1.48 with sigma of 0.01
 C40-N19
 2.5 with sigma of 0.02
 C38-C40
 2.5 with sigma of 0.02
 N17-C37
 2.5 with sigma of 0.02
 C37-C36
 2.5 with sigma of 0.02
 C36-C37 = C37-N17
 2.6 with sigma of 0.02
 Na1-O25A = Na1-O25
 1.9 with sigma of 0.01
3. Restrained planarity
 Ni7, N7_$1, N8_$1, N74_$1, N75_$1
 with sigma of 0.01
 Ni10, N17_$1, N18_$1, N19_$1, N20_$1
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N7 \\sim N8 \\sim N74 \\sim N75 \\sim C50 \\sim C47 \\sim C46 \\sim C45 \\sim
C48 \\sim C49: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N19 \\sim N20 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
N5 \\sim N6 \\sim C23 \\sim C24 \\sim C25: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Ni2A \\sim W2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N74) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(N75) \\sim Ueq, Uanis(N8) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(N19) \\sim Ueq, Uanis(N20)
\\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O25A) \\sim Ueq, Uanis(O25) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(W2) \\sim Ueq, Uanis(Ni2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N18) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(N17) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N13) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(N14)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(N16) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O25A) = Uanis(O25)
Uanis(Ni1A) = Uanis(W1)
Uanis(Ni2A) = Uanis(W2)
Uanis(Ni7) = Uanis(N8) = Uanis(N7) = Uanis(N74) = Uanis(N75)
5. Rigid body (RIGU) restrains
 N7, N8, N74, N75, C50, C47, C46, C45, C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N19, N20, C38, C39, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, N6, C23, C24, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 W2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N17, C35, C37, C36, N18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, C33, C32, N13, N14, N15, C29, C30, C31, N16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(O25A)=Sof(H25F)=Sof(H25G)=0.5*(1-FVAR(2))
 Sof(O25)=Sof(H25D)=Sof(H25E)=0.5*FVAR(2)
 Sof(Ni2A)=1-FVAR(2)
 Sof(W2)=FVAR(2)
 Sof(Ni1A)=0.5*(1-FVAR(4))
 Sof(W1)=0.5*FVAR(4)
 Fixed Sof: N7(0.5) H7A(0.5) H7B(0.5) N8(0.5) H8A(0.5) H8B(0.5) N74(0.5)
 H74A(0.5) H74B(0.5) N75(0.5) H75A(0.5) H75B(0.5) C50(0.5) H50A(0.5) H50B(0.5)
 H50C(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C46(0.5) H46(0.5) C45(0.5)
 H45A(0.5) H45B(0.5) C48(0.5) H48A(0.5) H48B(0.5) C49(0.5) H49(0.5) C33(0.5)
 H33(0.5) N17(0.5) H17C(0.5) H17D(0.5) N18(0.5) H18A(0.5) H18B(0.5) N19(0.5)
 H19D(0.5) H19E(0.5) N20(0.5) H20C(0.5) H20D(0.5) C35(0.5) H35(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) C39(0.5) H39(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 Fixed U11: C48(0.206372)
 Fixed U12: C48(-0.000134)
 Fixed U13: C48(0.00134)
 Fixed U22: C48(0.20968)
 Fixed U23: C48(-0.0008)
 Fixed U33: C48(0.20843)
7.a Riding coordinates:
 O25(H25D,H25E), C25(H25A,H25B,H25C), O76(H76A,H76B), O77(H77A,H77B),
 O25A(H25F,H25G)
7.b Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C24(H24), C46(H46), C49(H49), C21(H21), C27(H27),
 C30(H30), C33(H33), C35(H35), C39(H39)
7.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B),
 C14(H14A,H14B), C17(H17A,H17B), C23(H23A,H23B), N7(H7A,H7B), N8(H8A,H8B),
 N74(H74A,H74B), N75(H75A,H75B), C45(H45A,H45B), C48(H48A,H48B), N9(H9A,H9B),
 N10(H10A,H10B), N11(H11A,H11B), N12(H12A,H12B), C20(H20A,H20B), C26(H26A,H26B),
  N13(H13A,H13B), N14(H14C,H14D), N15(H15A,H15B), N16(H16D,H16E), C29(H29A,
 H29B), C32(H32A,H32B), N17(H17C,H17D), N18(H18A,H18B), N19(H19D,H19E),
 N20(H20C,H20D), C36(H36A,H36B), C38(H38A,H38B)
7.d Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C50(H50A,H50B,H50C), C47(H47A,H47B,
 H47C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C34(H34A,
 H34B,H34C), C37(H37A,H37B,H37C), C40(H40A,H40B,H40C)
7.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.95581(11) 1.000000 0.89247(9) 0.0580(7) Uani 0.756(7) 2 d S T P A 1
W2 W 0.89401(8) 0.95638(5) 0.96213(7) 0.0589(7) Uani 0.626(6) 1 d . U . A 1
W3 W 0.79596(3) 0.90945(2) 0.85511(2) 0.03970(15) Uani 1 1 d . . . . .
W4 W 0.86322(3) 0.95319(2) 0.77809(3) 0.04420(16) Uani 1 1 d . . . . .
W5 W 0.71020(3) 0.95246(2) 0.75219(2) 0.03224(13) Uani 1 1 d . . . . .
W6 W 0.63790(4) 1.000000 0.83517(3) 0.03461(19) Uani 1 2 d S T P . .
W7 W 0.72562(3) 0.95614(2) 0.93761(2) 0.04389(16) Uani 1 1 d . . . . .
P1 P 0.7973(2) 1.000000 0.85844(18) 0.0262(10) Uani 1 2 d S T P . .
Na1 Na 1.0965(6) 1.000000 0.8636(4) 0.080(4) Uani 1 2 d DS T P . .
O1 O 0.8565(6) 1.000000 0.8996(5) 0.043(3) Uani 1 2 d S T P A .
O2 O 0.9577(5) 0.9655(3) 0.9363(5) 0.075(4) Uani 1 1 d . . . . .
O3 O 0.9033(9) 1.000000 0.9991(7) 0.088(7) Uani 1 2 d S T P . .
O4 O 0.8563(5) 0.9248(2) 0.9075(4) 0.047(3) Uani 1 1 d . . . . .
O5 O 0.7932(4) 0.9682(2) 0.8261(3) 0.032(2) Uani 1 1 d . . . . .
O6 O 0.9196(5) 0.9664(3) 0.8351(5) 0.063(3) Uani 1 1 d . . . . .
O7 O 0.8553(6) 1.000000 0.7573(6) 0.049(4) Uani 1 2 d S T P . .
O8 O 0.8471(5) 0.9117(2) 0.8112(4) 0.044(2) Uani 1 1 d . . . . .
O9 O 0.7831(4) 0.9469(2) 0.7341(4) 0.037(2) Uani 1 1 d . . . . .
O10 O 0.7310(4) 0.9131(2) 0.7932(4) 0.037(2) Uani 1 1 d . . . . .
O11 O 0.7127(6) 1.000000 0.7358(5) 0.035(3) Uani 1 2 d S T P . .
O12 O 0.6623(4) 0.9671(2) 0.7940(4) 0.035(2) Uani 1 1 d . . . . .
O13 O 0.6512(5) 0.9657(2) 0.8878(4) 0.049(3) Uani 1 1 d . . . . .
O14 O 0.8065(6) 0.9579(3) 0.9684(4) 0.062(3) Uani 1 1 d . . . . .
O15 O 0.7396(5) 0.9249(2) 0.8889(4) 0.042(2) Uani 1 1 d . . . . .
O16 O 0.7456(6) 1.000000 0.8827(5) 0.034(3) Uani 1 2 d S T P A .
O17 O 0.7148(8) 1.000000 0.9653(6) 0.055(4) Uani 1 2 d S T P A .
O18 O 0.7004(6) 0.9295(3) 0.9763(4) 0.062(3) Uani 1 1 d . . . . .
O19 O 0.5617(7) 1.000000 0.8115(6) 0.053(4) Uani 1 2 d S T P . .
O20 O 0.6593(5) 0.9367(2) 0.7008(4) 0.046(3) Uani 1 1 d . . . . .
O21 O 0.9041(5) 0.9361(3) 0.7418(5) 0.062(3) Uani 1 1 d . . . . .
O22 O 0.7944(5) 0.8661(2) 0.8641(4) 0.048(3) Uani 1 1 d . . . . .
O23 O 0.9238(7) 0.9279(4) 1.0127(6) 0.094(5) Uani 1 1 d . . . . .
O24 O 1.0318(9) 1.000000 0.8885(9) 0.099(7) Uani 1 2 d S T P A .
O25 O 1.126(3) 1.0411(11) 0.898(3) 0.109(16) Uani 0.23(2) 1 d D U . B -1
H25D H 1.166663 1.039068 0.902769 0.163 Uiso 0.23(2) 1 d R . . B -1
H25E H 1.128213 1.039408 0.930889 0.163 Uiso 0.23(2) 1 d R . . B -1
W8 W 0.86031(2) 0.63194(2) 0.79118(2) 0.02800(12) Uani 1 1 d . . . . .
W9 W 0.87226(2) 0.72464(2) 0.77300(2) 0.02718(12) Uani 1 1 d . . . . .
W10 W 0.74915(2) 0.77610(2) 0.74636(2) 0.02649(12) Uani 1 1 d . . . . .
W11 W 0.80535(2) 0.74312(2) 0.86596(2) 0.03030(13) Uani 1 1 d . . . . .
W12 W 0.79463(2) 0.64951(2) 0.88664(2) 0.03154(13) Uani 1 1 d . . . . .
W13 W 0.72392(2) 0.59783(2) 0.78652(2) 0.02984(13) Uani 1 1 d . . . . .
W14 W 0.58998(2) 0.65228(2) 0.75758(2) 0.02837(12) Uani 1 1 d . . . . .
W15 W 0.65826(2) 0.70364(2) 0.85898(2) 0.02939(12) Uani 1 1 d . . . . .
W16 W 0.60219(2) 0.73883(2) 0.74031(2) 0.02526(12) Uani 1 1 d . . . . .
Ni1 Ni 0.63500(7) 0.68035(4) 0.65175(6) 0.0254(3) Uani 1 1 d . . . . .
Ni2 Ni 0.62804(7) 0.60115(4) 0.66122(7) 0.0316(4) Uani 1 1 d . . . . .
Ni3 Ni 0.74682(7) 0.63261(4) 0.67398(6) 0.0246(3) Uani 1 1 d . . . . .
Ni4 Ni 0.86591(7) 0.66896(4) 0.67111(6) 0.0260(3) Uani 1 1 d . . . . .
Ni5 Ni 0.75927(7) 0.71177(4) 0.65817(6) 0.0248(3) Uani 1 1 d . . . . .
Ni6 Ni 0.64107(7) 0.75399(4) 0.62721(6) 0.0269(4) Uani 1 1 d . . . . .
S1 S 0.82250(16) 0.84618(9) 0.50274(14) 0.0391(8) Uani 1 1 d . . . . .
S2 S 0.8687(3) 0.500000 0.5445(2) 0.0451(13) Uani 1 2 d S T P . .
P2 P 0.73223(13) 0.68635(7) 0.76324(11) 0.0183(6) Uani 1 1 d . . . . .
O26 O 0.8832(4) 0.6790(2) 0.7991(3) 0.031(2) Uani 1 1 d . . . . .
O27 O 0.7722(3) 0.71838(19) 0.7802(3) 0.0236(18) Uani 1 1 d . . . . .
O28 O 0.8320(4) 0.7685(2) 0.7530(3) 0.029(2) Uani 1 1 d . . . . .
O29 O 0.7777(4) 0.7793(2) 0.8216(4) 0.035(2) Uani 1 1 d . . . . .
O30 O 0.8733(4) 0.7393(2) 0.8415(4) 0.033(2) Uani 1 1 d . . . . .
O31 O 0.8187(4) 0.6956(2) 0.8855(3) 0.031(2) Uani 1 1 d . . . . .
O32 O 0.8594(4) 0.6353(2) 0.8635(4) 0.035(2) Uani 1 1 d . . . . .
O33 O 0.7527(4) 0.6092(2) 0.8589(3) 0.033(2) Uani 1 1 d . . . . .
O34 O 0.7633(4) 0.65518(19) 0.7932(3) 0.0253(19) Uani 1 1 d . . . . .
O35 O 0.6728(4) 0.69218(19) 0.7753(3) 0.0237(18) Uani 1 1 d . . . . .
O36 O 0.6510(4) 0.6200(2) 0.7879(3) 0.031(2) Uani 1 1 d . . . . .
O37 O 0.6026(4) 0.6703(2) 0.8278(4) 0.035(2) Uani 1 1 d . . . . .
O38 O 0.7167(4) 0.6689(2) 0.8804(3) 0.034(2) Uani 1 1 d . . . . .
O39 O 0.7253(4) 0.7341(2) 0.8667(3) 0.033(2) Uani 1 1 d . . . . .
O40 O 0.6129(4) 0.7372(2) 0.8134(3) 0.030(2) Uani 1 1 d . . . . .
O41 O 0.6723(4) 0.7668(2) 0.7563(3) 0.029(2) Uani 1 1 d . . . . .
O42 O 0.5562(4) 0.6973(2) 0.7399(3) 0.0261(19) Uani 1 1 d . . . . .
O43 O 0.6174(3) 0.7254(2) 0.6824(3) 0.0261(19) Uani 1 1 d . . . . .
O44 O 0.6031(4) 0.6473(2) 0.6963(3) 0.029(2) Uani 1 1 d . . . . .
O45 O 0.7077(4) 0.6059(2) 0.7201(3) 0.0281(19) Uani 1 1 d . . . . .
O46 O 0.8325(4) 0.6360(2) 0.7240(3) 0.0274(19) Uani 1 1 d . . . . .
O47 O 0.8392(4) 0.70834(19) 0.7105(3) 0.0276(19) Uani 1 1 d . . . . .
O48 O 0.7285(4) 0.7560(2) 0.6855(3) 0.028(2) Uani 1 1 d . . . . .
O49 O 0.6769(4) 0.7103(2) 0.6126(3) 0.0282(19) Uani 1 1 d . . . . .
O50 O 0.7800(4) 0.6660(2) 0.6347(3) 0.0258(19) Uani 1 1 d . . . . .
O51 O 0.7219(3) 0.68007(19) 0.7069(3) 0.0240(18) Uani 1 1 d . . . . .
O52 O 0.7971(4) 0.7386(2) 0.6128(3) 0.029(2) Uani 1 1 d . . . . .
O53 O 0.8789(4) 0.7060(2) 0.6219(3) 0.030(2) Uani 1 1 d . . . . .
O54 O 0.8583(5) 0.8655(3) 0.4776(5) 0.064(3) Uani 1 1 d . . . . .
O55 O 0.8009(8) 0.8641(4) 0.5380(5) 0.098(6) Uani 1 1 d . . . . .
O56 O 0.7744(6) 0.8276(4) 0.4659(5) 0.078(4) Uani 1 1 d . . . . .
O57 O 1.0566(4) 0.7592(2) 0.5816(3) 0.031(2) Uani 1 1 d . . . . .
O58 O 1.0546(4) 0.8158(2) 0.5989(4) 0.033(2) Uani 1 1 d . . . . .
O59 O 0.6636(4) 0.63749(19) 0.6283(3) 0.0248(18) Uani 1 1 d . . . . .
O60 O 0.7616(4) 0.5885(2) 0.6419(4) 0.033(2) Uani 1 1 d . . . . .
O61 O 0.6722(4) 0.5637(2) 0.6331(4) 0.036(2) Uani 1 1 d . . . . .
O62 O 0.8367(9) 0.500000 0.4941(7) 0.091(7) Uani 1 2 d S T P . .
O63 O 0.9041(6) 0.5304(4) 0.5596(6) 0.083(4) Uani 1 1 d . . . . .
O64 O 0.5483(4) 0.7691(2) 0.7219(4) 0.037(2) Uani 1 1 d . . . . .
O65 O 0.6366(4) 0.7128(2) 0.9113(4) 0.039(2) Uani 1 1 d . . . . .
O66 O 0.5266(4) 0.6287(2) 0.7526(4) 0.034(2) Uani 1 1 d . . . . .
O67 O 0.8085(4) 0.5936(2) 0.7922(4) 0.032(2) Uani 1 1 d . . . . .
O68 O 0.7053(4) 0.5556(2) 0.7909(4) 0.039(2) Uani 1 1 d . . . . .
O69 O 0.8191(4) 0.6394(3) 0.9497(4) 0.042(2) Uani 1 1 d . . . . .
O70 O 0.8335(4) 0.7642(3) 0.9218(4) 0.040(2) Uani 1 1 d . . . . .
O71 O 0.7425(4) 0.8187(2) 0.7322(4) 0.037(2) Uani 1 1 d . . . . .
O72 O 0.9437(4) 0.7347(2) 0.7733(4) 0.033(2) Uani 1 1 d . . . . .
O73 O 0.9277(4) 0.6121(2) 0.7997(4) 0.037(2) Uani 1 1 d . . . . .
N1 N 0.6753(6) 0.7810(3) 0.5774(5) 0.042(3) Uani 1 1 d . . . . .
H1A H 0.711470 0.772360 0.577051 0.050 Uiso 1 1 calc R . . . .
H1B H 0.650227 0.779588 0.545733 0.050 Uiso 1 1 calc R . . . .
N2 N 0.6140(5) 0.8024(3) 0.6433(5) 0.034(3) Uani 1 1 d . . . . .
H2A H 0.573843 0.802471 0.638845 0.041 Uiso 1 1 calc R . . . .
H2B H 0.632163 0.807753 0.675941 0.041 Uiso 1 1 calc R . . . .
N3 N 0.9551(5) 0.6702(3) 0.7098(4) 0.033(3) Uani 1 1 d . . . . .
H3A H 0.969011 0.692063 0.713002 0.040 Uiso 1 1 calc R . . . .
H3B H 0.961119 0.660944 0.741031 0.040 Uiso 1 1 calc R . . . .
N4 N 0.8883(5) 0.6260(3) 0.6373(4) 0.035(3) Uani 1 1 d . . . . .
H4A H 0.862904 0.608585 0.638689 0.042 Uiso 1 1 calc R . . . .
H4B H 0.885492 0.630469 0.604462 0.042 Uiso 1 1 calc R . . . .
N5 N 0.5849(6) 0.5661(3) 0.6950(6) 0.056(3) Uani 1 1 d . U . . .
H5A H 0.607297 0.546811 0.703010 0.067 Uiso 1 1 calc R . . . .
H5B H 0.579638 0.575158 0.723811 0.067 Uiso 1 1 calc R . . . .
N6 N 0.5484(6) 0.6023(4) 0.6068(6) 0.064(4) Uani 1 1 d . U . . .
H6A H 0.538589 0.624235 0.596901 0.077 Uiso 1 1 calc R . . . .
H6B H 0.550996 0.589960 0.579580 0.077 Uiso 1 1 calc R . . . .
C1 C 0.8483(6) 0.7324(3) 0.6069(5) 0.030(3) Uani 1 1 d . . . . .
C2 C 0.8749(6) 0.7598(3) 0.5819(5) 0.031(3) Uani 1 1 d . . . . .
C3 C 0.8408(6) 0.7869(4) 0.5556(5) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.798872 0.787370 0.550867 0.045 Uiso 1 1 calc R . . . .
C4 C 0.8684(6) 0.8130(3) 0.5367(5) 0.030(3) Uani 1 1 d . . . . .
C5 C 0.9293(6) 0.8138(3) 0.5446(5) 0.031(3) Uani 1 1 d . . . . .
H5 H 0.947633 0.832358 0.532198 0.038 Uiso 1 1 calc R . . . .
C6 C 0.9637(5) 0.7872(3) 0.5709(5) 0.027(3) Uani 1 1 d . . . . .
C7 C 0.9366(5) 0.7601(3) 0.5894(5) 0.026(3) Uani 1 1 d . . . . .
H7 H 0.960227 0.741837 0.607064 0.031 Uiso 1 1 calc R . . . .
C8 C 1.0308(5) 0.7879(3) 0.5847(5) 0.030(3) Uani 1 1 d . . . . .
C9 C 0.7248(6) 0.5640(3) 0.6312(5) 0.032(3) Uani 1 1 d . . . . .
C10 C 0.7252(7) 0.500000 0.6258(7) 0.025(4) Uani 1 2 d S T P . .
H10 H 0.692657 0.499999 0.640279 0.030 Uiso 1 2 calc RS T P . .
C11 C 0.7480(5) 0.5310(3) 0.6157(5) 0.029(3) Uani 1 1 d . . . . .
C12 C 0.7940(6) 0.5310(3) 0.5921(5) 0.031(3) Uani 1 1 d . . . . .
H12 H 0.811314 0.551939 0.585417 0.037 Uiso 1 1 calc R . . . .
C13 C 0.8136(8) 0.500000 0.5787(8) 0.034(5) Uani 1 2 d S T P . .
C14 C 0.6813(10) 0.8168(4) 0.5949(9) 0.078(7) Uani 1 1 d . . . . .
H14A H 0.717477 0.819157 0.623626 0.093 Uiso 1 1 calc R . . . .
H14B H 0.686007 0.831921 0.567520 0.093 Uiso 1 1 calc R . . . .
C15 C 0.6296(9) 0.8275(4) 0.6104(7) 0.056(5) Uani 1 1 d . . . . .
H15 H 0.595781 0.826881 0.578895 0.067 Uiso 1 1 calc R . . . .
C16 C 0.6311(9) 0.8638(4) 0.6285(8) 0.065(5) Uani 1 1 d . . . . .
H16A H 0.594501 0.868773 0.638094 0.098 Uiso 1 1 calc R . . . .
H16B H 0.665762 0.867015 0.657733 0.098 Uiso 1 1 calc R . . . .
H16C H 0.634093 0.879463 0.601578 0.098 Uiso 1 1 calc R . . . .
C17 C 0.9857(6) 0.6493(3) 0.6790(6) 0.038(3) Uani 1 1 d . . . . .
H17A H 1.027313 0.644382 0.698571 0.046 Uiso 1 1 calc R . . . .
H17B H 0.986730 0.662067 0.648295 0.046 Uiso 1 1 calc R . . . .
C18 C 0.9514(7) 0.6162(4) 0.6648(7) 0.047(4) Uani 1 1 d . . . . .
H18 H 0.950137 0.604651 0.696786 0.057 Uiso 1 1 calc R . . . .
C19 C 0.9804(8) 0.5926(5) 0.6377(9) 0.080(7) Uani 1 1 d . . . . .
H19A H 1.020976 0.587656 0.658355 0.121 Uiso 1 1 calc R . . . .
H19B H 0.957488 0.571221 0.630755 0.121 Uiso 1 1 calc R . . . .
H19C H 0.982022 0.603081 0.605963 0.121 Uiso 1 1 calc R . . . .
C23 C 0.5267(9) 0.5578(5) 0.6600(9) 0.081(4) Uani 1 1 d . U . . .
H23A H 0.531519 0.538527 0.638179 0.097 Uiso 1 1 calc R . . . .
H23B H 0.498944 0.550383 0.679333 0.097 Uiso 1 1 calc R . . . .
C24 C 0.5013(10) 0.5869(6) 0.6288(10) 0.088(4) Uani 1 1 d . U . . .
H24 H 0.498456 0.604410 0.654456 0.106 Uiso 1 1 calc R . . . .
C25 C 0.4399(13) 0.5845(8) 0.5983(12) 0.140(8) Uani 1 1 d . U . . .
H25A H 0.414958 0.590093 0.619998 0.210 Uiso 1 1 d R . . . .
H25B H 0.433218 0.561383 0.585678 0.210 Uiso 1 1 d R . . . .
H25C H 0.429728 0.600723 0.568848 0.210 Uiso 1 1 d R . . . .
Ni7 Ni 0.8995(3) 0.500000 0.8499(2) 0.1288(17) Uani 1 2 d DS T P . .
N7 N 0.9362(10) 0.4688(6) 0.8091(9) 0.1288(17) Uani 0.5 1 d D U . C -1
H7A H 0.975454 0.473892 0.813828 0.155 Uiso 0.5 1 calc R . . C -1
H7B H 0.932969 0.446535 0.817666 0.155 Uiso 0.5 1 calc R . . C -1
N8 N 0.8630(10) 0.5311(6) 0.8907(9) 0.1288(17) Uani 0.5 1 d D U . C -1
H8A H 0.828424 0.540255 0.871093 0.155 Uiso 0.5 1 calc R . . C -1
H8B H 0.854665 0.519336 0.916318 0.155 Uiso 0.5 1 calc R . . C -1
N74 N 0.8438(12) 0.5172(9) 0.7839(8) 0.1288(17) Uani 0.5 1 d D U . C -1
H74A H 0.807760 0.506461 0.777466 0.155 Uiso 0.5 1 calc R . . C -1
H74B H 0.837917 0.540136 0.785381 0.155 Uiso 0.5 1 calc R . . C -1
N75 N 0.9630(15) 0.5371(9) 0.8555(15) 0.1288(17) Uani 0.5 1 d D U . C -1
H75A H 0.998565 0.527714 0.854988 0.155 Uiso 0.5 1 calc R . . C -1
H75B H 0.951581 0.552394 0.829760 0.155 Uiso 0.5 1 calc R . . C -1
C50 C 0.905(3) 0.5765(18) 0.9576(19) 0.176(11) Uani 0.5 1 d D U . C -1
H50A H 0.936833 0.593782 0.966012 0.264 Uiso 0.5 1 calc R . . C -1
H50B H 0.866308 0.587633 0.952566 0.264 Uiso 0.5 1 calc R . . C -1
H50C H 0.911240 0.559885 0.985131 0.264 Uiso 0.5 1 calc R . . C -1
C47 C 0.901(3) 0.5342(13) 0.718(2) 0.147(11) Uani 0.5 1 d D U . C -1
H47A H 0.917496 0.522146 0.693300 0.221 Uiso 0.5 1 calc R . . C -1
H47B H 0.871385 0.550872 0.700136 0.221 Uiso 0.5 1 calc R . . C -1
H47C H 0.933663 0.546103 0.742141 0.221 Uiso 0.5 1 calc R . . C -1
C46 C 0.8731(15) 0.5091(9) 0.7443(8) 0.139(5) Uani 0.5 1 d D U . C -1
H46 H 0.837466 0.502613 0.716343 0.166 Uiso 0.5 1 calc R . . C -1
C45 C 0.902(2) 0.4751(10) 0.7561(8) 0.137(5) Uani 0.5 1 d D U . C -1
H45A H 0.929026 0.471737 0.734657 0.165 Uiso 0.5 1 calc R . . C -1
H45B H 0.870295 0.457375 0.746467 0.165 Uiso 0.5 1 calc R . . C -1
C48 C 0.9675(18) 0.5539(13) 0.9044(19) 0.208 Uani 0.5 1 d D U . C -1
H48A H 0.987324 0.576410 0.905559 0.250 Uiso 0.5 1 calc R . . C -1
H48B H 0.991879 0.539565 0.932037 0.250 Uiso 0.5 1 calc R . . C -1
C49 C 0.9069(17) 0.5585(11) 0.911(2) 0.171(4) Uani 0.5 1 d D U . C -1
H49 H 0.891350 0.576929 0.885401 0.206 Uiso 0.5 1 calc R . . C -1
Ni8 Ni 0.64180(10) 0.82515(5) 0.90342(8) 0.0506(5) Uani 1 1 d . . . . .
O76 O 0.5712(6) 0.7915(3) 0.8673(6) 0.078(4) Uani 1 1 d . . . . .
H76A H 0.564132 0.781666 0.837974 0.117 Uiso 1 1 d R . . . .
H76B H 0.582242 0.770586 0.881454 0.117 Uiso 1 1 d R . . . .
O77 O 0.5999(7) 0.8265(3) 0.9632(6) 0.087(5) Uani 1 1 d . . . . .
H77A H 0.563171 0.829357 0.938030 0.131 Uiso 1 1 d R . . . .
H77B H 0.619451 0.840917 0.988030 0.131 Uiso 1 1 d R . . . .
N9 N 0.6704(6) 0.8241(3) 0.8378(5) 0.047(3) Uani 1 1 d . . . . .
H9A H 0.708559 0.831909 0.844542 0.057 Uiso 1 1 calc R . . . .
H9B H 0.669445 0.802223 0.826167 0.057 Uiso 1 1 calc R . . . .
N10 N 0.5926(6) 0.8675(3) 0.8679(5) 0.054(4) Uani 1 1 d . . . . .
H10A H 0.553237 0.861910 0.856719 0.065 Uiso 1 1 calc R . . . .
H10B H 0.596424 0.885105 0.890160 0.065 Uiso 1 1 calc R . . . .
N11 N 0.6954(7) 0.7848(3) 0.9425(5) 0.057(4) Uani 1 1 d . . . . .
H11A H 0.673070 0.770546 0.956021 0.069 Uiso 1 1 calc R . . . .
H11B H 0.710558 0.772454 0.920976 0.069 Uiso 1 1 calc R . . . .
N12 N 0.7134(6) 0.8551(3) 0.9442(5) 0.045(3) Uani 1 1 d . . . . .
H12A H 0.721774 0.871677 0.924046 0.054 Uiso 1 1 calc R . . . .
H12B H 0.703796 0.865391 0.970421 0.054 Uiso 1 1 calc R . . . .
C20 C 0.7453(8) 0.7997(4) 0.9834(6) 0.053(4) Uani 1 1 d . . . . .
H20A H 0.778724 0.783228 0.993385 0.064 Uiso 1 1 calc R . . . .
H20B H 0.731266 0.804927 1.013295 0.064 Uiso 1 1 calc R . . . .
C21 C 0.7658(8) 0.8325(4) 0.9630(6) 0.047(4) Uani 1 1 d . . . . .
H21 H 0.781158 0.826181 0.933851 0.056 Uiso 1 1 calc R . . . .
C22 C 0.8159(8) 0.8496(5) 1.0021(7) 0.064(5) Uani 1 1 d . . . . .
H22A H 0.849302 0.833572 1.013245 0.096 Uiso 1 1 calc R . . . .
H22B H 0.829174 0.869984 0.987578 0.096 Uiso 1 1 calc R . . . .
H22C H 0.801697 0.856316 1.030979 0.096 Uiso 1 1 calc R . . . .
C26 C 0.6306(8) 0.8459(4) 0.7995(6) 0.054(4) Uani 1 1 d . . . . .
H26A H 0.593459 0.833255 0.783245 0.065 Uiso 1 1 calc R . . . .
H26B H 0.650349 0.852017 0.773324 0.065 Uiso 1 1 calc R . . . .
C27 C 0.6153(8) 0.8785(4) 0.8240(7) 0.052(4) Uani 1 1 d . . . . .
H27 H 0.652912 0.891886 0.837463 0.062 Uiso 1 1 calc R . . . .
C28 C 0.5709(8) 0.9009(4) 0.7870(7) 0.064(5) Uani 1 1 d . . . . .
H28A H 0.587345 0.907357 0.759335 0.097 Uiso 1 1 calc R . . . .
H28B H 0.533559 0.888216 0.773641 0.097 Uiso 1 1 calc R . . . .
H28C H 0.562965 0.921579 0.804201 0.097 Uiso 1 1 calc R . . . .
Ni9 Ni 0.91901(8) 0.82536(4) 0.78400(7) 0.0343(4) Uani 1 1 d . . . . .
N13 N 0.9832(5) 0.7994(3) 0.8244(4) 0.038(3) Uani 1 1 d D U . . .
H13A H 0.976546 0.776815 0.816798 0.045 Uiso 1 1 calc R . . . .
H13B H 1.017446 0.805523 0.816990 0.045 Uiso 1 1 calc R . . . .
N14 N 0.9074(7) 0.8407(4) 0.8453(5) 0.060(4) Uani 1 1 d D U . . .
H14C H 0.922121 0.862336 0.851510 0.071 Uiso 1 1 calc R . . . .
H14D H 0.867521 0.841594 0.842208 0.071 Uiso 1 1 calc R . . . .
N15 N 0.9301(5) 0.8087(3) 0.7225(4) 0.042(3) Uani 1 1 d D U . . .
H15A H 0.969121 0.811155 0.723028 0.050 Uiso 1 1 calc R . . . .
H15B H 0.921077 0.785996 0.719400 0.050 Uiso 1 1 calc R . . . .
N16 N 0.8579(5) 0.8544(3) 0.7459(4) 0.042(3) Uani 1 1 d D U . . .
H16D H 0.821559 0.845939 0.746086 0.050 Uiso 1 1 calc R . . . .
H16E H 0.861718 0.875661 0.760054 0.050 Uiso 1 1 calc R . . . .
C29 C 0.8920(9) 0.8274(5) 0.6784(6) 0.080(6) Uani 1 1 d D U . . .
H29A H 0.917013 0.835495 0.657049 0.096 Uiso 1 1 calc R . . . .
H29B H 0.861696 0.811496 0.658125 0.096 Uiso 1 1 calc R . . . .
C30 C 0.8617(9) 0.8569(5) 0.6936(5) 0.091(6) Uani 1 1 d D U . . .
H30 H 0.895213 0.873734 0.699327 0.109 Uiso 1 1 calc R . . . .
C31 C 0.8154(7) 0.8773(4) 0.6576(6) 0.054(4) Uani 1 1 d D U . . .
H31A H 0.801320 0.895597 0.675725 0.081 Uiso 1 1 calc R . . . .
H31B H 0.832464 0.887355 0.632224 0.081 Uiso 1 1 calc R . . . .
H31C H 0.781872 0.862402 0.641133 0.081 Uiso 1 1 calc R . . . .
C32 C 0.9912(8) 0.8043(5) 0.8794(5) 0.071(5) Uani 1 1 d D U . . .
H32A H 1.000840 0.782067 0.896893 0.085 Uiso 1 1 calc R . . . .
H32B H 1.024927 0.820135 0.893105 0.085 Uiso 1 1 calc R . . . .
C33 C 0.9365(10) 0.8184(6) 0.8888(6) 0.049(7) Uani 0.5 1 d D U . . .
H33 H 0.909134 0.798464 0.886773 0.059 Uiso 0.5 1 calc R . . . .
C34 C 0.9420(12) 0.8344(7) 0.9385(7) 0.103(8) Uani 1 1 d D U . . .
H34A H 0.902767 0.842680 0.939897 0.155 Uiso 1 1 calc R . . . .
H34B H 0.956742 0.817368 0.965085 0.155 Uiso 1 1 calc R . . . .
H34C H 0.969953 0.853641 0.943425 0.155 Uiso 1 1 calc R . . . .
Ni10 Ni 0.82336(14) 0.500000 0.39190(12) 0.0536(8) Uani 1 2 d DS T P . .
N17 N 0.8878(8) 0.4680(5) 0.4002(9) 0.042(7) Uani 0.5 1 d D U . D -1
H17C H 0.895311 0.457456 0.430678 0.051 Uiso 0.5 1 calc R . . D -1
H17D H 0.878570 0.451701 0.375743 0.051 Uiso 0.5 1 calc R . . D -1
N18 N 0.8803(10) 0.5368(5) 0.4002(13) 0.095(15) Uani 0.5 1 d D U . D -1
H18A H 0.880256 0.545835 0.369861 0.114 Uiso 0.5 1 calc R . . D -1
H18B H 0.871595 0.553737 0.419687 0.114 Uiso 0.5 1 calc R . . D -1
N19 N 0.7583(8) 0.5313(6) 0.3835(9) 0.093(8) Uani 0.5 1 d D U . D -1
H19D H 0.762878 0.544046 0.411809 0.112 Uiso 0.5 1 calc R . . D -1
H19E H 0.756813 0.545633 0.357293 0.112 Uiso 0.5 1 calc R . . D -1
N20 N 0.7694(11) 0.4619(6) 0.3840(13) 0.098(8) Uani 0.5 1 d D U . D -1
H20C H 0.762283 0.452936 0.352515 0.118 Uiso 0.5 1 calc R . . D -1
H20D H 0.785363 0.445176 0.406701 0.118 Uiso 0.5 1 calc R . . D -1
C35 C 0.9418(7) 0.4884(6) 0.3966(9) 0.063(8) Uani 0.5 1 d D U . D -1
H35 H 0.977819 0.475322 0.415755 0.075 Uiso 0.5 1 calc R . . D -1
C36 C 0.9403(8) 0.5208(7) 0.4256(11) 0.069(9) Uani 0.5 1 d D U . D -1
H36A H 0.973320 0.536333 0.423855 0.083 Uiso 0.5 1 calc R . . D -1
H36B H 0.943748 0.515697 0.461342 0.083 Uiso 0.5 1 calc R . . D -1
C37 C 0.9479(13) 0.4932(8) 0.3448(9) 0.057(10) Uani 0.5 1 d D U . D -1
H37A H 0.948451 0.470769 0.329007 0.086 Uiso 0.5 1 calc R . . D -1
H37B H 0.914050 0.506590 0.324854 0.086 Uiso 0.5 1 calc R . . D -1
H37C H 0.985168 0.505356 0.346487 0.086 Uiso 0.5 1 calc R . . D -1
C38 C 0.7125(10) 0.4751(8) 0.3926(18) 0.102(7) Uani 0.5 1 d D U . D -1
H38A H 0.678752 0.460280 0.374898 0.122 Uiso 0.5 1 calc R . . D -1
H38B H 0.715445 0.474583 0.428968 0.122 Uiso 0.5 1 calc R . . D -1
C39 C 0.7020(8) 0.5107(7) 0.3734(14) 0.102(7) Uani 0.5 1 d D U . D -1
H39 H 0.689737 0.507892 0.336017 0.123 Uiso 0.5 1 calc R . . D -1
C40 C 0.6508(12) 0.5285(10) 0.384(2) 0.112(10) Uani 0.5 1 d D U . D -1
H40A H 0.647585 0.551648 0.369775 0.168 Uiso 0.5 1 calc R . . D -1
H40B H 0.614075 0.515733 0.368390 0.168 Uiso 0.5 1 calc R . . D -1
H40C H 0.656748 0.529772 0.420265 0.168 Uiso 0.5 1 calc R . . D -1
O25A O 1.1631(16) 1.008(2) 0.9205(13) 0.109(16) Uani 0.27(2) 1 d D U . B -2
H25F H 1.156618 0.992731 0.944951 0.163 Uiso 0.27(2) 1 d R . . B -2
H25G H 1.159498 1.031911 0.927851 0.163 Uiso 0.27(2) 1 d R . . B -2
Ni2A Ni 0.8736(5) 0.9562(3) 0.9702(4) 0.0589(7) Uani 0.374(6) 1 d . U . A 2
Ni1A Ni 0.9476(13) 1.000000 0.8769(11) 0.0580(7) Uani 0.244(7) 2 d S T P A 2


_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 W2 3.197(3) . ?
W1 W2 3.197(3) 6_575 ?
W1 O1 2.377(15) . ?
W1 O2 1.806(14) . ?
W1 O2 1.806(14) 6_575 ?
W1 O6 2.053(13) 6_575 ?
W1 O6 2.053(13) . ?
W1 O24 1.81(2) . ?
W2 O1 2.413(10) . ?
W2 O2 1.850(14) . ?
W2 O3 1.968(10) . ?
W2 O4 1.959(10) . ?
W2 O14 2.095(14) . ?
W2 O23 1.772(13) . ?
W3 O4 1.821(10) . ?
W3 O5 2.423(8) . ?
W3 O8 1.925(10) . ?
W3 O10 1.953(10) . ?
W3 O15 1.909(10) . ?
W3 O22 1.714(9) . ?
W4 O5 2.443(9) . ?
W4 O6 1.826(12) . ?
W4 O7 1.909(5) . ?
W4 O8 1.949(10) . ?
W4 O9 1.942(10) . ?
W4 O21 1.699(11) . ?
W5 O5 2.474(9) . ?
W5 O9 1.912(9) . ?
W5 O10 1.893(9) . ?
W5 O11 1.915(3) . ?
W5 O12 1.903(9) . ?
W5 O20 1.696(10) . ?
W6 O12 1.905(9) . ?
W6 O12 1.906(9) 6_575 ?
W6 O13 1.938(11) . ?
W6 O13 1.938(11) 6_575 ?
W6 O16 2.492(13) . ?
W6 O19 1.715(15) . ?
W7 O13 1.931(12) . ?
W7 O14 1.844(13) . ?
W7 O15 1.910(9) . ?
W7 O16 2.418(9) . ?
W7 O17 1.921(7) . ?
W7 O18 1.708(10) . ?
W7 Ni2A 3.315(12) . ?
P1 O1 1.528(14) . ?
P1 O5 1.519(9) 6_575 ?
P1 O5 1.519(9) . ?
P1 O16 1.531(14) . ?
Na1 O24 1.82(2) . ?
Na1 O25 1.899(10) . ?
Na1 O25A 1.909(10) . ?
O1 Ni2A 2.543(16) . ?
O1 Ni2A 2.543(16) 6_575 ?
O1 Ni1A 2.37(4) . ?
O2 Ni2A 2.422(19) . ?
O2 Ni1A 2.09(3) . ?
O3 Ni2A 1.934(14) . ?
O3 Ni2A 1.934(14) 6_575 ?
O4 Ni2A 2.069(16) . ?
O6 Ni1A 1.75(2) . ?
O14 Ni2A 1.551(17) . ?
O23 Ni2A 1.793(17) . ?
O24 Ni1A 1.90(4) . ?
W8 O26 1.908(9) . ?
W8 O32 2.012(9) . ?
W8 O34 2.453(8) . ?
W8 O46 1.798(9) . ?
W8 O67 1.929(9) . ?
W8 O73 1.707(9) . ?
W9 O26 1.914(8) . ?
W9 O27 2.408(8) . ?
W9 O28 1.956(8) . ?
W9 O30 1.973(9) . ?
W9 O47 1.804(9) . ?
W9 O72 1.709(8) . ?
W10 O27 2.442(8) . ?
W10 O28 1.913(8) . ?
W10 O29 2.007(10) . ?
W10 O41 1.922(8) . ?
W10 O48 1.798(9) . ?
W10 O71 1.706(8) . ?
W11 O27 2.479(8) . ?
W11 O29 1.866(9) . ?
W11 O30 1.892(9) . ?
W11 O31 1.933(9) . ?
W11 O39 1.905(9) . ?
W11 O70 1.712(9) . ?
W12 O31 1.888(9) . ?
W12 O32 1.879(9) . ?
W12 O33 1.901(9) . ?
W12 O34 2.494(8) . ?
W12 O38 1.931(9) . ?
W12 O69 1.726(9) . ?
W13 O33 1.977(9) . ?
W13 O34 2.407(8) . ?
W13 O36 1.918(8) . ?
W13 O45 1.800(9) . ?
W13 O67 1.942(9) . ?
W13 O68 1.717(8) . ?
W14 O35 2.423(8) . ?
W14 O36 1.913(9) . ?
W14 O37 2.009(10) . ?
W14 O42 1.933(8) . ?
W14 O44 1.815(9) . ?
W14 O66 1.715(8) . ?
W15 O35 2.470(8) . ?
W15 O37 1.873(9) . ?
W15 O38 1.897(9) . ?
W15 O39 1.928(9) . ?
W15 O40 1.921(9) . ?
W15 O65 1.697(9) . ?
W16 O35 2.466(8) . ?
W16 O40 1.968(9) . ?
W16 O41 1.913(8) . ?
W16 O42 1.942(8) . ?
W16 O43 1.812(9) . ?
W16 O64 1.696(9) . ?
Ni1 Ni2 3.111(2) . ?
Ni1 Ni3 3.124(2) . ?
Ni1 Ni5 3.106(2) . ?
Ni1 Ni6 2.966(2) . ?
Ni1 O43 2.044(8) . ?
Ni1 O44 2.059(9) . ?
Ni1 O49 2.018(9) . ?
Ni1 O51 2.174(8) . ?
Ni1 O58 2.040(9) 8_465 ?
Ni1 O59 1.976(8) . ?
Ni2 Ni3 2.960(2) . ?
Ni2 O44 2.199(8) . ?
Ni2 O45 2.112(9) . ?
Ni2 O59 1.987(8) . ?
Ni2 O61 2.060(9) . ?
Ni2 N5 2.067(12) . ?
Ni2 N6 2.042(15) . ?
Ni3 Ni4 3.138(2) . ?
Ni3 Ni5 3.146(2) . ?
Ni3 O45 2.046(9) . ?
Ni3 O46 2.097(9) . ?
Ni3 O50 1.984(8) . ?
Ni3 O51 2.212(8) . ?
Ni3 O59 2.010(8) . ?
Ni3 O60 2.010(8) . ?
Ni4 Ni5 2.934(2) . ?
Ni4 O46 2.243(8) . ?
Ni4 O47 2.076(8) . ?
Ni4 O50 1.982(8) . ?
Ni4 O53 2.066(9) . ?
Ni4 N3 2.060(11) . ?
Ni4 N4 2.054(11) . ?
Ni5 Ni6 3.121(2) . ?
Ni5 O47 2.023(9) . ?
Ni5 O48 2.091(8) . ?
Ni5 O49 1.986(9) . ?
Ni5 O50 2.004(8) . ?
Ni5 O51 2.181(8) . ?
Ni5 O52 2.016(8) . ?
Ni6 O43 2.082(8) . ?
Ni6 O48 2.224(9) . ?
Ni6 O49 1.989(8) . ?
Ni6 O57 2.090(9) 8_465 ?
Ni6 N1 2.062(11) . ?
Ni6 N2 2.078(10) . ?
S1 O54 1.438(11) . ?
S1 O55 1.402(13) . ?
S1 O56 1.479(13) . ?
S1 C4 1.775(12) . ?
S2 O62 1.388(19) . ?
S2 O63 1.439(13) 6_565 ?
S2 O63 1.439(13) . ?
S2 C13 1.793(18) . ?
P2 O27 1.553(8) . ?
P2 O34 1.537(8) . ?
P2 O35 1.530(8) . ?
P2 O51 1.529(9) . ?
O52 C1 1.272(14) . ?
O53 C1 1.256(15) . ?
O57 C8 1.283(15) . ?
O58 C8 1.240(15) . ?
O60 C9 1.266(15) . ?
O61 C9 1.242(16) . ?
N1 C14 1.48(2) . ?
N2 C15 1.453(17) . ?
N3 C17 1.495(17) . ?
N4 C18 1.508(19) . ?
N5 C23 1.47(2) . ?
N6 C24 1.52(3) . ?
C1 C2 1.500(17) . ?
C2 C3 1.399(19) . ?
C2 C7 1.394(17) . ?
C3 C4 1.382(19) . ?
C4 C5 1.377(18) . ?
C5 C6 1.390(17) . ?
C6 C7 1.398(16) . ?
C6 C8 1.505(16) . ?
C9 C11 1.504(17) . ?
C10 C11 1.381(15) . ?
C10 C11 1.381(15) 6_565 ?
C11 C12 1.401(18) . ?
C12 C13 1.381(14) . ?
C14 C15 1.45(2) . ?
C15 C16 1.50(2) . ?
C17 C18 1.514(19) . ?
C18 C19 1.47(2) . ?
C23 C24 1.45(3) . ?
C24 C25 1.45(3) . ?
Ni7 N7 2.006(17) . ?
Ni7 N7 2.006(17) 6_565 ?
Ni7 N8 2.000(17) . ?
Ni7 N8 2.000(18) 6_565 ?
Ni7 N74 2.041(17) . ?
Ni7 N74 2.041(17) 6_565 ?
Ni7 N75 2.046(18) . ?
Ni7 N75 2.046(18) 6_565 ?
N7 C45 1.483(10) . ?
N8 C49 1.478(10) . ?
N74 C46 1.476(10) . ?
N75 C48 1.479(10) . ?
C50 C49 1.486(10) . ?
C47 C46 1.482(10) . ?
C46 C45 1.483(10) . ?
C48 C49 1.482(10) . ?
Ni8 O76 2.126(13) . ?
Ni8 O77 2.142(13) . ?
Ni8 N9 2.101(13) . ?
Ni8 N10 2.097(13) . ?
Ni8 N11 2.114(14) . ?
Ni8 N12 2.093(13) . ?
N9 C26 1.47(2) . ?
N10 C27 1.51(2) . ?
N11 C20 1.50(2) . ?
N12 C21 1.480(19) . ?
C20 C21 1.53(2) . ?
C21 C22 1.51(2) . ?
C26 C27 1.53(2) . ?
C27 C28 1.52(2) . ?
Ni9 N13 1.895(12) . ?
Ni9 N14 1.887(14) . ?
Ni9 N15 1.905(12) . ?
Ni9 N16 1.898(11) . ?
N13 C32 1.493(9) . ?
N14 C33 1.488(10) . ?
N15 C29 1.486(9) . ?
N16 C30 1.477(9) . ?
C29 C30 1.471(10) . ?
C30 C31 1.482(9) . ?
C32 C33 1.475(10) . ?
C33 C34 1.483(10) . ?
Ni10 N17 1.919(15) 6_565 ?
Ni10 N17 1.919(15) . ?
Ni10 N18 1.927(18) 6_565 ?
Ni10 N18 1.927(18) . ?
Ni10 N19 1.911(17) . ?
Ni10 N19 1.911(17) 6_565 ?
Ni10 N20 1.922(18) . ?
Ni10 N20 1.922(18) 6_565 ?
N17 C35 1.517(13) . ?
N18 C36 1.516(14) . ?
N19 C39 1.496(14) . ?
N20 C38 1.501(14) . ?
C35 C36 1.505(13) . ?
C35 C37 1.489(10) . ?
C38 C39 1.486(14) . ?
C39 C40 1.476(10) . ?
Ni2A Ni2A 3.42(2) 6_575 ?

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
W2 W1 W2 64.37(9) 6_575 . ?
O1 W1 W2 48.6(2) . . ?
O1 W1 W2 48.6(2) . 6_575 ?
O2 W1 W2 29.4(4) . . ?
O2 W1 W2 85.6(5) . 6_575 ?
O2 W1 W2 85.6(5) 6_575 . ?
O2 W1 W2 29.4(4) 6_575 6_575 ?
O2 W1 O1 77.7(5) . . ?
O2 W1 O1 77.8(5) 6_575 . ?
O2 W1 O2 96.6(9) . 6_575 ?
O2 W1 O6 157.7(5) 6_575 . ?
O2 W1 O6 157.7(5) . 6_575 ?
O2 W1 O6 88.3(6) . . ?
O2 W1 O6 88.3(5) 6_575 6_575 ?
O6 W1 W2 88.2(4) . . ?
O6 W1 W2 88.2(4) 6_575 6_575 ?
O6 W1 W2 130.5(3) . 6_575 ?
O6 W1 W2 130.5(3) 6_575 . ?
O6 W1 O1 82.1(4) 6_575 . ?
O6 W1 O1 82.1(4) . . ?
O6 W1 O6 79.4(6) 6_575 . ?
O24 W1 W2 130.5(5) . . ?
O24 W1 W2 130.5(5) . 6_575 ?
O24 W1 O1 178.8(8) . . ?
O24 W1 O2 101.5(6) . 6_575 ?
O24 W1 O2 101.5(6) . . ?
O24 W1 O6 98.8(7) . . ?
O24 W1 O6 98.8(7) . 6_575 ?
O1 W2 W1 47.6(4) . . ?
O2 W2 W1 28.6(4) . . ?
O2 W2 O1 76.0(5) . . ?
O2 W2 O3 92.8(8) . . ?
O2 W2 O4 93.4(5) . . ?
O2 W2 O14 158.4(5) . . ?
O3 W2 W1 81.3(6) . . ?
O3 W2 O1 74.2(5) . . ?
O3 W2 O14 84.5(7) . . ?
O4 W2 W1 92.9(3) . . ?
O4 W2 O1 84.0(4) . . ?
O4 W2 O3 155.1(5) . . ?
O4 W2 O14 80.9(5) . . ?
O14 W2 W1 130.3(3) . . ?
O14 W2 O1 82.6(5) . . ?
O23 W2 W1 131.8(6) . . ?
O23 W2 O1 173.9(6) . . ?
O23 W2 O2 104.1(7) . . ?
O23 W2 O3 99.7(7) . . ?
O23 W2 O4 102.1(6) . . ?
O23 W2 O14 97.5(6) . . ?
O4 W3 O5 84.0(4) . . ?
O4 W3 O8 90.6(5) . . ?
O4 W3 O10 156.4(4) . . ?
O4 W3 O15 89.4(5) . . ?
O8 W3 O5 73.3(3) . . ?
O8 W3 O10 84.7(4) . . ?
O10 W3 O5 72.4(3) . . ?
O15 W3 O5 84.5(4) . . ?
O15 W3 O8 157.7(4) . . ?
O15 W3 O10 86.3(4) . . ?
O22 W3 O4 104.6(5) . . ?
O22 W3 O5 169.5(4) . . ?
O22 W3 O8 100.3(5) . . ?
O22 W3 O10 99.0(5) . . ?
O22 W3 O15 101.3(5) . . ?
O6 W4 O5 83.9(4) . . ?
O6 W4 O7 88.6(6) . . ?
O6 W4 O8 90.9(5) . . ?
O6 W4 O9 156.2(5) . . ?
O7 W4 O5 84.9(5) . . ?
O7 W4 O8 157.3(5) . . ?
O7 W4 O9 86.3(5) . . ?
O8 W4 O5 72.5(3) . . ?
O9 W4 O5 72.5(3) . . ?
O9 W4 O8 85.0(4) . . ?
O21 W4 O5 169.4(4) . . ?
O21 W4 O6 103.5(6) . . ?
O21 W4 O7 102.7(6) . . ?
O21 W4 O8 99.4(5) . . ?
O21 W4 O9 100.3(5) . . ?
O9 W5 O5 72.2(4) . . ?
O9 W5 O11 87.7(5) . . ?
O10 W5 O5 72.1(3) . . ?
O10 W5 O9 88.0(4) . . ?
O10 W5 O11 155.4(5) . . ?
O10 W5 O12 88.7(4) . . ?
O11 W5 O5 83.5(4) . . ?
O12 W5 O5 83.1(4) . . ?
O12 W5 O9 154.9(4) . . ?
O12 W5 O11 85.0(5) . . ?
O20 W5 O5 171.7(4) . . ?
O20 W5 O9 101.9(5) . . ?
O20 W5 O10 102.2(4) . . ?
O20 W5 O11 102.3(5) . . ?
O20 W5 O12 103.1(5) . . ?
O12 W6 O12 84.8(5) . 6_575 ?
O12 W6 O13 154.5(4) 6_575 . ?
O12 W6 O13 88.4(4) 6_575 6_575 ?
O12 W6 O13 154.5(4) . 6_575 ?
O12 W6 O13 88.4(4) . . ?
O12 W6 O16 83.8(4) . . ?
O12 W6 O16 83.8(4) 6_575 . ?
O13 W6 O13 87.2(6) . 6_575 ?
O13 W6 O16 71.0(4) 6_575 . ?
O13 W6 O16 71.0(4) . . ?
O19 W6 O12 102.7(5) . 6_575 ?
O19 W6 O12 102.7(5) . . ?
O19 W6 O13 102.8(5) . . ?
O19 W6 O13 102.8(5) . 6_575 ?
O19 W6 O16 171.1(6) . . ?
O13 W7 O16 72.9(4) . . ?
O13 W7 Ni2A 148.9(3) . . ?
O14 W7 O13 157.8(5) . . ?
O14 W7 O15 89.8(5) . . ?
O14 W7 O16 85.1(5) . . ?
O14 W7 O17 90.8(6) . . ?
O14 W7 Ni2A 11.4(4) . . ?
O15 W7 O13 85.2(4) . . ?
O15 W7 O16 84.8(4) . . ?
O15 W7 O17 156.5(5) . . ?
O15 W7 Ni2A 79.9(4) . . ?
O16 W7 Ni2A 78.7(4) . . ?
O17 W7 O13 85.4(6) . . ?
O17 W7 O16 71.9(4) . . ?
O17 W7 Ni2A 97.6(6) . . ?
O18 W7 O13 99.7(5) . . ?
O18 W7 O14 102.6(6) . . ?
O18 W7 O15 102.0(5) . . ?
O18 W7 O16 169.7(5) . . ?
O18 W7 O17 100.8(5) . . ?
O18 W7 Ni2A 110.0(5) . . ?
O1 P1 O16 109.4(8) . . ?
O5 P1 O1 109.6(5) 6_575 . ?
O5 P1 O1 109.6(5) . . ?
O5 P1 O5 109.9(7) 6_575 . ?
O5 P1 O16 109.2(5) . . ?
O5 P1 O16 109.2(5) 6_575 . ?
O24 Na1 O25 92(2) . . ?
O24 Na1 O25A 104.9(18) . . ?
W1 O1 W2 83.7(4) . 6_575 ?
W1 O1 W2 83.7(4) . . ?
W1 O1 Ni2A 96.6(5) . 6_575 ?
W2 O1 W2 89.8(5) 6_575 . ?
W2 O1 Ni2A 88.6(5) . 6_575 ?
W2 O1 Ni2A 13.1(3) 6_575 6_575 ?
P1 O1 W1 129.7(9) . . ?
P1 O1 W2 127.5(5) . . ?
P1 O1 W2 127.5(5) . 6_575 ?
P1 O1 Ni2A 119.3(6) . 6_575 ?
P1 O1 Ni2A 119.3(6) . . ?
P1 O1 Ni1A 119.6(11) . . ?
Ni2A O1 Ni2A 84.5(7) 6_575 . ?
Ni1A O1 Ni2A 104.0(7) . . ?
Ni1A O1 Ni2A 104.0(7) . 6_575 ?
W1 O2 W2 122.0(7) . . ?
Ni1A O2 Ni2A 118.3(11) . . ?
W2 O3 W2 119.9(10) 6_575 . ?
Ni2A O3 Ni2A 124.3(11) . 6_575 ?
W3 O4 W2 154.7(6) . . ?
W3 O4 Ni2A 142.3(7) . . ?
W3 O5 W4 89.6(3) . . ?
W3 O5 W5 89.0(3) . . ?
W4 O5 W5 88.8(3) . . ?
P1 O5 W3 126.0(5) . . ?
P1 O5 W4 125.0(5) . . ?
P1 O5 W5 126.7(5) . . ?
W4 O6 W1 153.1(6) . . ?
Ni1A O6 W4 146.0(9) . . ?
W4 O7 W4 146.4(9) 6_575 . ?
W3 O8 W4 124.6(5) . . ?
W5 O9 W4 126.3(5) . . ?
W5 O10 W3 126.3(5) . . ?
W5 O11 W5 151.5(8) 6_575 . ?
W5 O12 W6 152.6(5) . . ?
W7 O13 W6 126.6(5) . . ?
W7 O14 W2 148.8(7) . . ?
Ni2A O14 W7 155.0(9) . . ?
W3 O15 W7 145.3(6) . . ?
W7 O16 W6 89.4(4) 6_575 . ?
W7 O16 W6 89.4(4) . . ?
W7 O16 W7 90.1(4) . 6_575 ?
P1 O16 W6 124.7(7) . . ?
P1 O16 W7 125.9(4) . . ?
P1 O16 W7 125.9(4) . 6_575 ?
W7 O17 W7 126.0(8) . 6_575 ?
W1 O24 Na1 162.1(15) . . ?
Na1 O24 Ni1A 149.3(18) . . ?
O26 W8 O32 84.3(4) . . ?
O26 W8 O34 82.6(3) . . ?
O26 W8 O67 154.5(4) . . ?
O32 W8 O34 71.9(3) . . ?
O46 W8 O26 92.5(4) . . ?
O46 W8 O32 157.3(4) . . ?
O46 W8 O34 85.4(3) . . ?
O46 W8 O67 92.0(4) . . ?
O67 W8 O32 81.9(4) . . ?
O67 W8 O34 72.7(3) . . ?
O73 W8 O26 101.7(4) . . ?
O73 W8 O32 98.9(4) . . ?
O73 W8 O34 169.6(4) . . ?
O73 W8 O46 103.8(4) . . ?
O73 W8 O67 101.6(4) . . ?
O26 W9 O27 84.6(3) . . ?
O26 W9 O28 157.7(3) . . ?
O26 W9 O30 86.7(4) . . ?
O28 W9 O27 73.3(3) . . ?
O28 W9 O30 84.0(4) . . ?
O30 W9 O27 72.8(3) . . ?
O47 W9 O26 90.6(4) . . ?
O47 W9 O27 82.9(3) . . ?
O47 W9 O28 89.6(4) . . ?
O47 W9 O30 155.7(4) . . ?
O72 W9 O26 100.6(4) . . ?
O72 W9 O27 171.1(3) . . ?
O72 W9 O28 101.0(4) . . ?
O72 W9 O30 100.1(4) . . ?
O72 W9 O47 104.1(4) . . ?
O28 W10 O27 73.1(3) . . ?
O28 W10 O29 82.7(4) . . ?
O28 W10 O41 156.0(4) . . ?
O29 W10 O27 71.7(3) . . ?
O41 W10 O27 83.4(3) . . ?
O41 W10 O29 85.3(4) . . ?
O48 W10 O27 86.0(3) . . ?
O48 W10 O28 91.4(4) . . ?
O48 W10 O29 157.7(4) . . ?
O48 W10 O41 91.9(4) . . ?
O71 W10 O27 169.8(4) . . ?
O71 W10 O28 101.5(4) . . ?
O71 W10 O29 99.2(4) . . ?
O71 W10 O41 100.9(4) . . ?
O71 W10 O48 103.0(4) . . ?
O29 W11 O27 72.9(3) . . ?
O29 W11 O30 89.8(4) . . ?
O29 W11 O31 155.5(4) . . ?
O29 W11 O39 89.1(4) . . ?
O30 W11 O27 72.4(3) . . ?
O30 W11 O31 86.4(4) . . ?
O30 W11 O39 155.3(4) . . ?
O31 W11 O27 82.9(3) . . ?
O39 W11 O27 83.7(3) . . ?
O39 W11 O31 84.4(4) . . ?
O70 W11 O27 172.2(4) . . ?
O70 W11 O29 101.9(4) . . ?
O70 W11 O30 102.1(4) . . ?
O70 W11 O31 102.6(4) . . ?
O70 W11 O39 102.3(4) . . ?
O31 W12 O33 154.8(4) . . ?
O31 W12 O34 84.3(3) . . ?
O31 W12 O38 84.3(4) . . ?
O32 W12 O31 90.3(4) . . ?
O32 W12 O33 89.4(4) . . ?
O32 W12 O34 73.0(3) . . ?
O32 W12 O38 155.5(4) . . ?
O33 W12 O34 71.6(3) . . ?
O33 W12 O38 85.6(4) . . ?
O38 W12 O34 82.7(3) . . ?
O69 W12 O31 102.6(4) . . ?
O69 W12 O32 101.8(4) . . ?
O69 W12 O33 102.1(4) . . ?
O69 W12 O34 171.5(4) . . ?
O69 W12 O38 102.7(4) . . ?
O33 W13 O34 72.4(3) . . ?
O36 W13 O33 86.2(4) . . ?
O36 W13 O34 84.3(3) . . ?
O36 W13 O67 157.5(4) . . ?
O45 W13 O33 155.7(4) . . ?
O45 W13 O34 83.3(3) . . ?
O45 W13 O36 90.2(4) . . ?
O45 W13 O67 91.1(4) . . ?
O67 W13 O33 83.4(4) . . ?
O67 W13 O34 73.6(3) . . ?
O68 W13 O33 99.5(4) . . ?
O68 W13 O34 170.3(4) . . ?
O68 W13 O36 100.9(4) . . ?
O68 W13 O45 104.7(4) . . ?
O68 W13 O67 100.5(4) . . ?
O36 W14 O35 83.2(3) . . ?
O36 W14 O37 85.0(4) . . ?
O36 W14 O42 155.8(4) . . ?
O37 W14 O35 71.6(3) . . ?
O42 W14 O35 73.3(3) . . ?
O42 W14 O37 82.4(4) . . ?
O44 W14 O35 85.9(3) . . ?
O44 W14 O36 92.5(4) . . ?
O44 W14 O37 157.4(4) . . ?
O44 W14 O42 91.3(4) . . ?
O66 W14 O35 169.3(4) . . ?
O66 W14 O36 101.5(4) . . ?
O66 W14 O37 99.1(4) . . ?
O66 W14 O42 100.8(4) . . ?
O66 W14 O44 103.4(4) . . ?
O37 W15 O35 72.5(3) . . ?
O37 W15 O38 89.6(4) . . ?
O37 W15 O39 156.5(4) . . ?
O37 W15 O40 89.2(4) . . ?
O38 W15 O35 83.7(3) . . ?
O38 W15 O39 85.2(4) . . ?
O38 W15 O40 155.6(4) . . ?
O39 W15 O35 84.2(3) . . ?
O40 W15 O35 72.6(3) . . ?
O40 W15 O39 86.2(4) . . ?
O65 W15 O35 170.7(4) . . ?
O65 W15 O37 102.0(4) . . ?
O65 W15 O38 103.9(4) . . ?
O65 W15 O39 101.4(4) . . ?
O65 W15 O40 100.2(4) . . ?
O40 W16 O35 72.0(3) . . ?
O41 W16 O35 84.0(3) . . ?
O41 W16 O40 85.5(4) . . ?
O41 W16 O42 155.9(4) . . ?
O42 W16 O35 72.1(3) . . ?
O42 W16 O40 83.8(4) . . ?
O43 W16 O35 82.1(3) . . ?
O43 W16 O40 154.0(3) . . ?
O43 W16 O41 90.3(4) . . ?
O43 W16 O42 89.8(3) . . ?
O64 W16 O35 172.0(4) . . ?
O64 W16 O40 101.8(4) . . ?
O64 W16 O41 100.8(4) . . ?
O64 W16 O42 102.6(4) . . ?
O64 W16 O43 104.2(4) . . ?
Ni2 Ni1 Ni3 56.68(5) . . ?
Ni5 Ni1 Ni2 117.21(6) . . ?
Ni5 Ni1 Ni3 60.66(5) . . ?
Ni6 Ni1 Ni2 171.65(8) . . ?
Ni6 Ni1 Ni3 122.22(6) . . ?
Ni6 Ni1 Ni5 61.81(5) . . ?
O43 Ni1 Ni2 143.2(2) . . ?
O43 Ni1 Ni3 133.2(2) . . ?
O43 Ni1 Ni5 85.8(2) . . ?
O43 Ni1 Ni6 44.6(2) . . ?
O43 Ni1 O44 98.4(3) . . ?
O43 Ni1 O51 88.2(3) . . ?
O44 Ni1 Ni2 44.9(2) . . ?
O44 Ni1 Ni3 85.9(2) . . ?
O44 Ni1 Ni5 134.3(3) . . ?
O44 Ni1 Ni6 142.4(2) . . ?
O44 Ni1 O51 89.8(3) . . ?
O49 Ni1 Ni2 131.7(2) . . ?
O49 Ni1 Ni3 87.1(2) . . ?
O49 Ni1 Ni5 38.8(2) . . ?
O49 Ni1 Ni6 41.9(2) . . ?
O49 Ni1 O43 84.6(3) . . ?
O49 Ni1 O44 172.5(3) . . ?
O49 Ni1 O51 83.4(3) . . ?
O49 Ni1 O58 93.3(4) . 8_465 ?
O51 Ni1 Ni2 89.8(2) . . ?
O51 Ni1 Ni3 45.1(2) . . ?
O51 Ni1 Ni5 44.6(2) . . ?
O51 Ni1 Ni6 94.1(2) . . ?
O58 Ni1 Ni2 94.2(2) 8_465 . ?
O58 Ni1 Ni3 137.4(2) 8_465 . ?
O58 Ni1 Ni5 132.1(3) 8_465 . ?
O58 Ni1 Ni6 81.8(2) 8_465 . ?
O58 Ni1 O43 89.1(3) 8_465 . ?
O58 Ni1 O44 93.6(4) 8_465 . ?
O58 Ni1 O51 175.9(3) 8_465 . ?
O59 Ni1 Ni2 38.4(2) . . ?
O59 Ni1 Ni3 38.8(2) . . ?
O59 Ni1 Ni5 87.6(2) . . ?
O59 Ni1 Ni6 134.7(2) . . ?
O59 Ni1 O43 171.9(3) . . ?
O59 Ni1 O44 82.9(3) . . ?
O59 Ni1 O49 93.2(3) . . ?
O59 Ni1 O51 83.8(3) . . ?
O59 Ni1 O58 98.8(3) . 8_465 ?
Ni3 Ni2 Ni1 61.89(5) . . ?
O44 Ni2 Ni1 41.3(2) . . ?
O44 Ni2 Ni3 87.7(2) . . ?
O45 Ni2 Ni1 85.5(2) . . ?
O45 Ni2 Ni3 43.7(2) . . ?
O45 Ni2 O44 82.6(3) . . ?
O59 Ni2 Ni1 38.2(2) . . ?
O59 Ni2 Ni3 42.5(2) . . ?
O59 Ni2 O44 79.2(3) . . ?
O59 Ni2 O45 84.3(3) . . ?
O59 Ni2 O61 91.0(3) . . ?
O59 Ni2 N5 175.1(5) . . ?
O59 Ni2 N6 93.2(5) . . ?
O61 Ni2 Ni1 129.1(3) . . ?
O61 Ni2 Ni3 78.0(2) . . ?
O61 Ni2 O44 165.6(3) . . ?
O61 Ni2 O45 86.0(4) . . ?
O61 Ni2 N5 93.3(5) . . ?
N5 Ni2 Ni1 137.6(4) . . ?
N5 Ni2 Ni3 141.0(4) . . ?
N5 Ni2 O44 97.0(5) . . ?
N5 Ni2 O45 98.3(5) . . ?
N6 Ni2 Ni1 88.5(4) . . ?
N6 Ni2 Ni3 135.2(4) . . ?
N6 Ni2 O44 90.6(5) . . ?
N6 Ni2 O45 173.0(5) . . ?
N6 Ni2 O61 100.6(5) . . ?
N6 Ni2 N5 83.7(6) . . ?
Ni1 Ni3 Ni4 114.91(6) . . ?
Ni1 Ni3 Ni5 59.38(5) . . ?
Ni2 Ni3 Ni1 61.43(5) . . ?
Ni2 Ni3 Ni4 171.73(8) . . ?
Ni2 Ni3 Ni5 120.68(6) . . ?
Ni4 Ni3 Ni5 55.67(5) . . ?
O45 Ni3 Ni1 86.3(2) . . ?
O45 Ni3 Ni2 45.5(2) . . ?
O45 Ni3 Ni4 142.7(3) . . ?
O45 Ni3 Ni5 131.4(2) . . ?
O45 Ni3 O46 97.4(3) . . ?
O45 Ni3 O51 87.5(3) . . ?
O46 Ni3 Ni1 133.1(2) . . ?
O46 Ni3 Ni2 142.6(2) . . ?
O46 Ni3 Ni4 45.6(2) . . ?
O46 Ni3 Ni5 85.5(2) . . ?
O46 Ni3 O51 89.1(3) . . ?
O50 Ni3 Ni1 86.0(2) . . ?
O50 Ni3 Ni2 134.4(3) . . ?
O50 Ni3 Ni4 37.7(2) . . ?
O50 Ni3 Ni5 38.2(2) . . ?
O50 Ni3 O45 169.5(3) . . ?
O50 Ni3 O46 82.9(3) . . ?
O50 Ni3 O51 82.0(3) . . ?
O50 Ni3 O59 92.7(3) . . ?
O50 Ni3 O60 100.4(3) . . ?
O51 Ni3 Ni1 44.1(2) . . ?
O51 Ni3 Ni2 93.1(2) . . ?
O51 Ni3 Ni4 88.1(2) . . ?
O51 Ni3 Ni5 43.9(2) . . ?
O59 Ni3 Ni1 38.0(2) . . ?
O59 Ni3 Ni2 41.9(2) . . ?
O59 Ni3 Ni4 130.4(2) . . ?
O59 Ni3 Ni5 86.0(2) . . ?
O59 Ni3 O45 85.5(3) . . ?
O59 Ni3 O46 170.7(3) . . ?
O59 Ni3 O51 82.1(3) . . ?
O59 Ni3 O60 93.2(4) . . ?
O60 Ni3 Ni1 131.2(3) . . ?
O60 Ni3 Ni2 82.0(3) . . ?
O60 Ni3 Ni4 96.6(2) . . ?
O60 Ni3 Ni5 138.3(3) . . ?
O60 Ni3 O45 90.0(3) . . ?
O60 Ni3 O46 95.7(4) . . ?
O60 Ni3 O51 174.8(3) . . ?
Ni5 Ni4 Ni3 62.30(5) . . ?
O46 Ni4 Ni3 41.9(2) . . ?
O46 Ni4 Ni5 88.3(2) . . ?
O47 Ni4 Ni3 85.8(2) . . ?
O47 Ni4 Ni5 43.6(2) . . ?
O47 Ni4 O46 82.7(3) . . ?
O50 Ni4 Ni3 37.7(2) . . ?
O50 Ni4 Ni5 42.9(2) . . ?
O50 Ni4 O46 79.3(3) . . ?
O50 Ni4 O47 84.4(3) . . ?
O50 Ni4 O53 91.0(3) . . ?
O50 Ni4 N3 177.8(4) . . ?
O50 Ni4 N4 94.0(4) . . ?
O53 Ni4 Ni3 128.7(2) . . ?
O53 Ni4 Ni5 78.1(2) . . ?
O53 Ni4 O46 166.4(3) . . ?
O53 Ni4 O47 86.9(3) . . ?
N3 Ni4 Ni3 140.4(3) . . ?
N3 Ni4 Ni5 138.6(3) . . ?
N3 Ni4 O46 99.0(4) . . ?
N3 Ni4 O47 96.7(4) . . ?
N3 Ni4 O53 90.9(4) . . ?
N4 Ni4 Ni3 88.9(3) . . ?
N4 Ni4 Ni5 136.2(3) . . ?
N4 Ni4 O46 90.4(4) . . ?
N4 Ni4 O47 173.1(4) . . ?
N4 Ni4 O53 99.8(4) . . ?
N4 Ni4 N3 84.7(4) . . ?
Ni1 Ni5 Ni3 59.96(5) . . ?
Ni1 Ni5 Ni6 56.90(5) . . ?
Ni4 Ni5 Ni1 121.83(6) . . ?
Ni4 Ni5 Ni3 62.03(5) . . ?
Ni4 Ni5 Ni6 171.26(8) . . ?
Ni6 Ni5 Ni3 116.65(6) . . ?
O47 Ni5 Ni1 132.5(2) . . ?
O47 Ni5 Ni3 86.4(2) . . ?
O47 Ni5 Ni4 45.0(2) . . ?
O47 Ni5 Ni6 143.1(2) . . ?
O47 Ni5 O48 97.8(3) . . ?
O47 Ni5 O51 88.1(3) . . ?
O48 Ni5 Ni1 86.5(2) . . ?
O48 Ni5 Ni3 135.0(2) . . ?
O48 Ni5 Ni4 142.2(2) . . ?
O48 Ni5 Ni6 45.4(2) . . ?
O48 Ni5 O51 90.6(3) . . ?
O49 Ni5 Ni1 39.5(3) . . ?
O49 Ni5 Ni3 87.1(2) . . ?
O49 Ni5 Ni4 134.4(2) . . ?
O49 Ni5 Ni6 38.3(2) . . ?
O49 Ni5 O47 171.9(4) . . ?
O49 Ni5 O48 83.4(3) . . ?
O49 Ni5 O50 92.6(3) . . ?
O49 Ni5 O51 83.9(3) . . ?
O49 Ni5 O52 97.6(4) . . ?
O50 Ni5 Ni1 86.2(2) . . ?
O50 Ni5 Ni3 37.7(2) . . ?
O50 Ni5 Ni4 42.3(2) . . ?
O50 Ni5 Ni6 130.9(2) . . ?
O50 Ni5 O47 85.2(3) . . ?
O50 Ni5 O48 172.2(3) . . ?
O50 Ni5 O51 82.4(3) . . ?
O50 Ni5 O52 94.4(3) . . ?
O51 Ni5 Ni1 44.4(2) . . ?
O51 Ni5 Ni3 44.7(2) . . ?
O51 Ni5 Ni4 94.1(2) . . ?
O51 Ni5 Ni6 89.8(2) . . ?
O52 Ni5 Ni1 137.0(3) . . ?
O52 Ni5 Ni3 132.1(2) . . ?
O52 Ni5 Ni4 82.6(2) . . ?
O52 Ni5 Ni6 93.4(2) . . ?
O52 Ni5 O47 90.3(3) . . ?
O52 Ni5 O48 92.8(3) . . ?
O52 Ni5 O51 176.4(3) . . ?
Ni1 Ni6 Ni5 61.29(5) . . ?
O43 Ni6 Ni1 43.5(2) . . ?
O43 Ni6 Ni5 84.7(2) . . ?
O43 Ni6 O48 82.1(3) . . ?
O43 Ni6 O57 85.1(3) . 8_465 ?
O48 Ni6 Ni1 87.8(2) . . ?
O48 Ni6 Ni5 42.0(2) . . ?
O49 Ni6 Ni1 42.6(2) . . ?
O49 Ni6 Ni5 38.2(2) . . ?
O49 Ni6 O43 84.3(3) . . ?
O49 Ni6 O48 80.0(3) . . ?
O49 Ni6 O57 92.5(3) . 8_465 ?
O49 Ni6 N1 92.4(4) . . ?
O49 Ni6 N2 172.9(4) . . ?
O57 Ni6 Ni1 78.6(2) 8_465 . ?
O57 Ni6 Ni5 130.5(2) 8_465 . ?
O57 Ni6 O48 165.7(3) 8_465 . ?
N1 Ni6 Ni1 134.4(3) . . ?
N1 Ni6 Ni5 88.7(3) . . ?
N1 Ni6 O43 172.9(4) . . ?
N1 Ni6 O48 91.2(4) . . ?
N1 Ni6 O57 101.3(5) . 8_465 ?
N1 Ni6 N2 82.8(4) . . ?
N2 Ni6 Ni1 142.7(3) . . ?
N2 Ni6 Ni5 135.9(3) . . ?
N2 Ni6 O43 99.9(4) . . ?
N2 Ni6 O48 94.8(4) . . ?
N2 Ni6 O57 93.6(4) . 8_465 ?
O54 S1 O56 110.7(8) . . ?
O54 S1 C4 107.1(7) . . ?
O55 S1 O54 116.2(9) . . ?
O55 S1 O56 112.0(10) . . ?
O55 S1 C4 106.1(7) . . ?
O56 S1 C4 103.8(7) . . ?
O62 S2 O63 113.4(8) . . ?
O62 S2 O63 113.4(8) . 6_565 ?
O62 S2 C13 105.4(11) . . ?
O63 S2 O63 111.0(14) . 6_565 ?
O63 S2 C13 106.5(7) . . ?
O63 S2 C13 106.5(7) 6_565 . ?
O34 P2 O27 108.7(5) . . ?
O35 P2 O27 108.6(4) . . ?
O35 P2 O34 108.6(4) . . ?
O51 P2 O27 110.4(5) . . ?
O51 P2 O34 110.0(5) . . ?
O51 P2 O35 110.5(5) . . ?
W8 O26 W9 148.1(5) . . ?
W9 O27 W10 89.5(2) . . ?
W9 O27 W11 89.2(3) . . ?
W10 O27 W11 89.1(2) . . ?
P2 O27 W9 124.8(4) . . ?
P2 O27 W10 125.3(5) . . ?
P2 O27 W11 127.3(4) . . ?
W10 O28 W9 123.8(4) . . ?
W11 O29 W10 126.2(5) . . ?
W11 O30 W9 125.3(5) . . ?
W12 O31 W11 153.4(5) . . ?
W12 O32 W8 126.0(5) . . ?
W12 O33 W13 126.0(5) . . ?
W8 O34 W12 89.0(3) . . ?
W13 O34 W8 89.3(2) . . ?
W13 O34 W12 89.6(3) . . ?
P2 O34 W8 125.5(4) . . ?
P2 O34 W12 126.1(4) . . ?
P2 O34 W13 125.6(5) . . ?
W14 O35 W15 89.9(3) . . ?
W14 O35 W16 89.3(3) . . ?
W16 O35 W15 89.2(2) . . ?
P2 O35 W14 125.4(4) . . ?
P2 O35 W15 126.8(5) . . ?
P2 O35 W16 124.8(4) . . ?
W14 O36 W13 147.6(5) . . ?
W15 O37 W14 125.9(4) . . ?
W15 O38 W12 152.2(5) . . ?
W11 O39 W15 151.5(5) . . ?
W15 O40 W16 125.9(4) . . ?
W16 O41 W10 147.7(5) . . ?
W14 O42 W16 124.9(4) . . ?
W16 O43 Ni1 136.5(4) . . ?
W16 O43 Ni6 130.5(4) . . ?
Ni1 O43 Ni6 91.9(3) . . ?
W14 O44 Ni1 132.3(4) . . ?
W14 O44 Ni2 129.3(4) . . ?
Ni1 O44 Ni2 93.8(3) . . ?
W13 O45 Ni2 131.6(4) . . ?
W13 O45 Ni3 136.2(5) . . ?
Ni3 O45 Ni2 90.8(4) . . ?
W8 O46 Ni3 133.1(4) . . ?
W8 O46 Ni4 129.4(4) . . ?
Ni3 O46 Ni4 92.6(3) . . ?
W9 O47 Ni4 130.8(4) . . ?
W9 O47 Ni5 136.7(4) . . ?
Ni5 O47 Ni4 91.4(3) . . ?
W10 O48 Ni5 132.0(5) . . ?
W10 O48 Ni6 130.5(4) . . ?
Ni5 O48 Ni6 92.6(3) . . ?
Ni5 O49 Ni1 101.7(4) . . ?
Ni5 O49 Ni6 103.4(4) . . ?
Ni6 O49 Ni1 95.5(3) . . ?
Ni3 O50 Ni5 104.1(4) . . ?
Ni4 O50 Ni3 104.6(4) . . ?
Ni4 O50 Ni5 94.8(3) . . ?
Ni1 O51 Ni3 90.8(3) . . ?
Ni1 O51 Ni5 91.0(3) . . ?
Ni5 O51 Ni3 91.5(3) . . ?
P2 O51 Ni1 124.6(5) . . ?
P2 O51 Ni3 124.7(4) . . ?
P2 O51 Ni5 124.2(5) . . ?
C1 O52 Ni5 124.6(8) . . ?
C1 O53 Ni4 128.3(8) . . ?
C8 O57 Ni6 123.8(8) . 8_565 ?
C8 O58 Ni1 122.3(8) . 8_565 ?
Ni1 O59 Ni2 103.4(4) . . ?
Ni1 O59 Ni3 103.2(4) . . ?
Ni2 O59 Ni3 95.5(3) . . ?
C9 O60 Ni3 124.3(8) . . ?
C9 O61 Ni2 127.7(8) . . ?
W8 O67 W13 123.9(4) . . ?
C14 N1 Ni6 106.5(10) . . ?
C15 N2 Ni6 109.7(9) . . ?
C17 N3 Ni4 105.3(8) . . ?
C18 N4 Ni4 108.3(8) . . ?
C23 N5 Ni2 108.9(12) . . ?
C24 N6 Ni2 107.9(12) . . ?
O52 C1 C2 116.5(11) . . ?
O53 C1 O52 125.6(11) . . ?
O53 C1 C2 117.9(11) . . ?
C3 C2 C1 122.0(12) . . ?
C7 C2 C1 118.5(11) . . ?
C7 C2 C3 119.1(12) . . ?
C4 C3 C2 119.7(12) . . ?
C3 C4 S1 117.6(10) . . ?
C5 C4 S1 120.7(10) . . ?
C5 C4 C3 121.7(12) . . ?
C4 C5 C6 119.0(12) . . ?
C5 C6 C7 120.3(11) . . ?
C5 C6 C8 121.8(11) . . ?
C7 C6 C8 117.6(11) . . ?
C2 C7 C6 120.1(11) . . ?
O57 C8 C6 116.2(12) . . ?
O58 C8 O57 127.7(11) . . ?
O58 C8 C6 116.1(11) . . ?
O60 C9 C11 116.1(11) . . ?
O61 C9 O60 127.6(12) . . ?
O61 C9 C11 116.3(11) . . ?
C11 C10 C11 122.3(15) . 6_565 ?
C10 C11 C9 120.2(12) . . ?
C10 C11 C12 118.9(11) . . ?
C12 C11 C9 120.9(11) . . ?
C13 C12 C11 118.4(12) . . ?
C12 C13 S2 118.6(9) . . ?
C12 C13 S2 118.6(9) 6_565 . ?
C12 C13 C12 122.7(17) . 6_565 ?
C15 C14 N1 111.1(15) . . ?
N2 C15 C16 114.6(14) . . ?
C14 C15 N2 111.2(13) . . ?
C14 C15 C16 115.2(15) . . ?
N3 C17 C18 108.1(11) . . ?
N4 C18 C17 106.6(11) . . ?
C19 C18 N4 115.2(14) . . ?
C19 C18 C17 112.6(14) . . ?
C24 C23 N5 111.7(17) . . ?
C23 C24 N6 109.0(18) . . ?
C23 C24 C25 118(2) . . ?
C25 C24 N6 120(2) . . ?
N7 Ni7 N7 74.7(14) . 6_565 ?
N7 Ni7 N74 87.7(7) 6_565 6_565 ?
N7 Ni7 N74 64.0(12) 6_565 . ?
N7 Ni7 N74 87.7(7) . . ?
N7 Ni7 N74 64.0(12) . 6_565 ?
N7 Ni7 N75 36.9(12) . 6_565 ?
N7 Ni7 N75 93.4(8) . . ?
N7 Ni7 N75 93.4(8) 6_565 6_565 ?
N7 Ni7 N75 36.9(12) 6_565 . ?
N8 Ni7 N7 105.2(14) . 6_565 ?
N8 Ni7 N7 180.0(5) . . ?
N8 Ni7 N7 180.0(3) 6_565 6_565 ?
N8 Ni7 N7 105.2(14) 6_565 . ?
N8 Ni7 N8 74.8(14) . 6_565 ?
N8 Ni7 N74 92.3(7) 6_565 6_565 ?
N8 Ni7 N74 116.0(12) 6_565 . ?
N8 Ni7 N74 92.3(7) . . ?
N8 Ni7 N74 116.0(12) . 6_565 ?
N8 Ni7 N75 143.1(12) . 6_565 ?
N8 Ni7 N75 143.1(12) 6_565 . ?
N8 Ni7 N75 86.5(8) . . ?
N8 Ni7 N75 86.5(8) 6_565 6_565 ?
N74 Ni7 N74 38(2) 6_565 . ?
N74 Ni7 N75 124.6(13) . 6_565 ?
N74 Ni7 N75 124.6(13) 6_565 . ?
N74 Ni7 N75 95.9(17) 6_565 6_565 ?
N74 Ni7 N75 95.9(17) . . ?
N75 Ni7 N75 90(2) . 6_565 ?
C45 N7 Ni7 105.0(12) . . ?
C49 N8 Ni7 106.9(14) . . ?
C46 N74 Ni7 106.4(13) . . ?
C48 N75 Ni7 104.4(14) . . ?
N74 C46 C47 126.0(18) . . ?
N74 C46 C45 107.5(17) . . ?
C47 C46 C45 117.8(13) . . ?
C46 C45 N7 116.9(19) . . ?
N75 C48 C49 109(3) . . ?
N8 C49 C50 119(4) . . ?
N8 C49 C48 116.9(18) . . ?
C48 C49 C50 114.7(16) . . ?
O76 Ni8 O77 85.3(5) . . ?
N9 Ni8 O76 88.4(5) . . ?
N9 Ni8 O77 171.8(6) . . ?
N9 Ni8 N11 98.3(5) . . ?
N10 Ni8 O76 90.8(6) . . ?
N10 Ni8 O77 92.0(6) . . ?
N10 Ni8 N9 82.7(5) . . ?
N10 Ni8 N11 176.1(6) . . ?
N11 Ni8 O76 93.0(6) . . ?
N11 Ni8 O77 87.4(6) . . ?
N12 Ni8 O76 174.9(5) . . ?
N12 Ni8 O77 92.0(5) . . ?
N12 Ni8 N9 94.6(5) . . ?
N12 Ni8 N10 93.6(5) . . ?
N12 Ni8 N11 82.5(5) . . ?
C26 N9 Ni8 108.8(10) . . ?
C27 N10 Ni8 109.3(9) . . ?
C20 N11 Ni8 108.8(9) . . ?
C21 N12 Ni8 108.4(9) . . ?
N11 C20 C21 107.7(13) . . ?
N12 C21 C20 108.5(13) . . ?
N12 C21 C22 112.9(13) . . ?
C22 C21 C20 111.3(13) . . ?
N9 C26 C27 109.9(14) . . ?
N10 C27 C26 107.2(13) . . ?
N10 C27 C28 112.2(14) . . ?
C28 C27 C26 112.4(15) . . ?
N13 Ni9 N15 93.7(5) . . ?
N13 Ni9 N16 175.6(5) . . ?
N14 Ni9 N13 85.7(5) . . ?
N14 Ni9 N15 178.5(6) . . ?
N14 Ni9 N16 92.1(5) . . ?
N16 Ni9 N15 88.6(5) . . ?
C32 N13 Ni9 112.9(9) . . ?
C33 N14 Ni9 113.2(10) . . ?
C29 N15 Ni9 111.5(9) . . ?
C30 N16 Ni9 110.1(8) . . ?
C30 C29 N15 112.0(12) . . ?
N16 C30 C31 117.6(13) . . ?
C29 C30 N16 113.2(13) . . ?
C29 C30 C31 123.1(14) . . ?
C33 C32 N13 110.9(13) . . ?
C32 C33 N14 107.4(14) . . ?
C32 C33 C34 117.6(17) . . ?
C34 C33 N14 114.1(17) . . ?
N17 Ni10 N17 81.3(12) 6_565 . ?
N17 Ni10 N18 7.6(12) 6_565 . ?
N17 Ni10 N18 88.9(7) . . ?
N17 Ni10 N18 88.9(7) 6_565 6_565 ?
N17 Ni10 N18 7.6(12) . 6_565 ?
N17 Ni10 N20 169.8(10) . 6_565 ?
N17 Ni10 N20 88.6(10) 6_565 6_565 ?
N17 Ni10 N20 88.6(10) . . ?
N17 Ni10 N20 169.8(10) 6_565 . ?
N18 Ni10 N18 96.5(16) . 6_565 ?
N19 Ni10 N17 179.0(9) 6_565 6_565 ?
N19 Ni10 N17 99.7(10) 6_565 . ?
N19 Ni10 N17 179.0(9) . . ?
N19 Ni10 N17 99.7(10) . 6_565 ?
N19 Ni10 N18 171.4(11) 6_565 . ?
N19 Ni10 N18 171.4(11) . 6_565 ?
N19 Ni10 N18 92.1(11) . . ?
N19 Ni10 N18 92.1(11) 6_565 6_565 ?
N19 Ni10 N19 79.4(14) 6_565 . ?
N19 Ni10 N20 11.1(13) . 6_565 ?
N19 Ni10 N20 11.1(13) 6_565 . ?
N19 Ni10 N20 90.5(7) . . ?
N19 Ni10 N20 90.5(7) 6_565 6_565 ?
N20 Ni10 N18 81.0(11) 6_565 . ?
N20 Ni10 N18 177.5(12) . . ?
N20 Ni10 N18 177.5(12) 6_565 6_565 ?
N20 Ni10 N18 81.0(11) . 6_565 ?
N20 Ni10 N20 101.5(16) . 6_565 ?
C35 N17 Ni10 106.6(11) . . ?
C36 N18 Ni10 105.4(13) . . ?
C39 N19 Ni10 107.8(13) . . ?
C38 N20 Ni10 107.2(14) . . ?
C36 C35 N17 105.4(15) . . ?
C37 C35 N17 115.5(12) . . ?
C37 C35 C36 115.5(13) . . ?
C35 C36 N18 104.7(17) . . ?
C39 C38 N20 109.3(18) . . ?
C38 C39 N19 112.7(18) . . ?
C40 C39 N19 115.2(16) . . ?
C40 C39 C38 115.6(17) . . ?
W7 Ni2A Ni2A 90.0(2) . 6_575 ?
O1 Ni2A W7 82.0(4) . . ?
O1 Ni2A Ni2A 47.8(3) . 6_575 ?
O2 Ni2A W7 142.0(5) . . ?
O2 Ni2A O1 64.8(5) . . ?
O2 Ni2A Ni2A 81.4(4) . 6_575 ?
O3 Ni2A W7 109.9(7) . . ?
O3 Ni2A O1 71.7(7) . . ?
O3 Ni2A O2 78.0(9) . . ?
O3 Ni2A O4 146.6(10) . . ?
O3 Ni2A Ni2A 27.9(6) . 6_575 ?
O4 Ni2A W7 79.9(4) . . ?
O4 Ni2A O1 78.6(5) . . ?
O4 Ni2A O2 75.9(6) . . ?
O4 Ni2A Ni2A 126.3(4) . 6_575 ?
O14 Ni2A W7 13.6(5) . . ?
O14 Ni2A O1 90.3(7) . . ?
O14 Ni2A O2 153.8(8) . . ?
O14 Ni2A O3 102.7(10) . . ?
O14 Ni2A O4 92.1(7) . . ?
O14 Ni2A O23 121.1(10) . . ?
O14 Ni2A Ni2A 87.6(6) . 6_575 ?
O23 Ni2A W7 128.3(8) . . ?
O23 Ni2A O1 148.6(9) . . ?
O23 Ni2A O2 83.9(8) . . ?
O23 Ni2A O3 100.2(9) . . ?
O23 Ni2A O4 97.2(8) . . ?
O23 Ni2A Ni2A 128.0(6) . 6_575 ?
O2 Ni1A O1 72.9(12) . . ?
O2 Ni1A O1 72.9(12) 6_575 . ?
O2 Ni1A O2 80.4(14) . 6_575 ?
O6 Ni1A O1 88.7(12) . . ?
O6 Ni1A O1 88.7(12) 6_575 . ?
O6 Ni1A O2 161(2) 6_575 . ?
O6 Ni1A O2 88.7(7) 6_575 6_575 ?
O6 Ni1A O2 161(2) . 6_575 ?
O6 Ni1A O2 88.7(7) . . ?
O6 Ni1A O6 97.0(15) 6_575 . ?
O6 Ni1A O24 106.9(16) 6_575 . ?
O6 Ni1A O24 106.9(16) . . ?
O24 Ni1A O1 155.9(18) . . ?
O24 Ni1A O2 88.9(11) . 6_575 ?
O24 Ni1A O2 88.9(11) . . ?

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
W2 W1 O2 W2 41.5(8) 6_575 . . . ?
W2 W1 O24 Na1 135.5(5) . . . . ?
W2 W1 O24 Na1 -135.5(5) 6_575 . . . ?
W4 O6 Ni1A O1 65(2) . . . . ?
W4 O6 Ni1A O2 137.9(17) . . . . ?
W4 O6 Ni1A O2 83(4) . . . 6_575 ?
W4 O6 Ni1A O6 -24(4) . . . 6_575 ?
W4 O6 Ni1A O24 -133.7(17) . . . . ?
W7 O14 Ni2A O1 52(2) . . . . ?
W7 O14 Ni2A O2 35(3) . . . . ?
W7 O14 Ni2A O3 123.7(18) . . . . ?
W7 O14 Ni2A O4 -26(2) . . . . ?
W7 O14 Ni2A O23 -125.9(18) . . . . ?
W7 O14 Ni2A Ni2A 100.1(19) . . . 6_575 ?
O1 W1 O2 W2 -7.0(7) . . . . ?
O1 W2 O2 W1 7.0(7) . . . . ?
O1 P1 O5 W3 60.2(9) . . . . ?
O1 P1 O5 W4 -59.7(8) . . . . ?
O1 P1 O5 W5 -178.9(7) . . . . ?
O1 P1 O16 W6 180.000(2) . . . . ?
O1 P1 O16 W7 60.9(6) . . . 6_575 ?
O1 P1 O16 W7 -60.9(6) . . . . ?
O2 W1 O2 W2 68.9(10) 6_575 . . . ?
O2 W1 O24 Na1 130.4(5) . . . . ?
O2 W1 O24 Na1 -130.4(5) 6_575 . . . ?
O3 W2 O2 W1 -66.0(9) . . . . ?
O4 W2 O2 W1 89.8(8) . . . . ?
O5 W3 O4 W2 48.5(15) . . . . ?
O5 W3 O4 Ni2A 68.8(11) . . . . ?
O5 W4 O6 W1 -50.7(16) . . . . ?
O5 W4 O6 Ni1A -61(3) . . . . ?
O5 W5 O10 W3 -3.0(5) . . . . ?
O5 P1 O1 W1 60.3(5) . . . . ?
O5 P1 O1 W1 -60.3(5) 6_575 . . . ?
O5 P1 O1 W2 -177.6(7) 6_575 . . . ?
O5 P1 O1 W2 177.6(7) . . . 6_575 ?
O5 P1 O1 W2 -56.9(11) . . . . ?
O5 P1 O1 W2 57.0(11) 6_575 . . 6_575 ?
O5 P1 O1 Ni2A -69.2(9) . . . . ?
O5 P1 O1 Ni2A 69.2(9) 6_575 . . 6_575 ?
O5 P1 O1 Ni2A -170.1(6) . . . 6_575 ?
O5 P1 O1 Ni2A 170.1(6) 6_575 . . . ?
O5 P1 O1 Ni1A -60.3(5) 6_575 . . . ?
O5 P1 O1 Ni1A 60.3(5) . . . . ?
O5 P1 O5 W3 -179.40(13) 6_575 . . . ?
O5 P1 O5 W4 60.7(9) 6_575 . . . ?
O5 P1 O5 W5 -58.5(9) 6_575 . . . ?
O5 P1 O16 W6 -60.1(4) . . . . ?
O5 P1 O16 W6 60.1(4) 6_575 . . . ?
O5 P1 O16 W7 179.2(6) 6_575 . . . ?
O5 P1 O16 W7 -59.0(9) 6_575 . . 6_575 ?
O5 P1 O16 W7 59.0(9) . . . . ?
O5 P1 O16 W7 -179.2(6) . . . 6_575 ?
O6 W1 O2 W2 -33(2) 6_575 . . . ?
O6 W1 O2 W2 -89.3(8) . . . . ?
O6 W1 O24 Na1 40.3(3) . . . . ?
O6 W1 O24 Na1 -40.3(3) 6_575 . . . ?
O7 W4 O6 W1 34.3(16) . . . . ?
O7 W4 O6 Ni1A 24(3) . . . . ?
O8 W3 O4 W2 121.7(15) . . . . ?
O8 W3 O4 Ni2A 142.0(11) . . . . ?
O8 W4 O6 W1 -123.0(16) . . . . ?
O8 W4 O6 Ni1A -134(3) . . . . ?
O9 W4 O6 W1 -43(2) . . . . ?
O9 W4 O6 Ni1A -54(3) . . . . ?
O9 W5 O10 W3 69.0(6) . . . . ?
O10 W3 O4 W2 43(2) . . . . ?
O10 W3 O4 Ni2A 63.8(17) . . . . ?
O11 W5 O10 W3 -11.2(15) . . . . ?
O12 W5 O10 W3 -86.1(6) . . . . ?
O13 W7 O14 W2 -44(2) . . . . ?
O13 W7 O14 Ni2A -47(3) . . . . ?
O14 W2 O2 W1 16(2) . . . . ?
O15 W3 O4 W2 -36.0(15) . . . . ?
O15 W3 O4 Ni2A -15.7(11) . . . . ?
O15 W7 O14 W2 33.2(11) . . . . ?
O15 W7 O14 Ni2A 29.5(19) . . . . ?
O16 W7 O14 W2 -51.6(11) . . . . ?
O16 W7 O14 Ni2A -55.2(19) . . . . ?
O16 P1 O1 W1 180.000(2) . . . . ?
O16 P1 O1 W2 62.7(8) . . . . ?
O16 P1 O1 W2 -62.7(8) . . . 6_575 ?
O16 P1 O1 Ni2A -50.4(6) . . . 6_575 ?
O16 P1 O1 Ni2A 50.4(6) . . . . ?
O16 P1 O1 Ni1A 180.000(5) . . . . ?
O16 P1 O5 W3 -59.7(8) . . . . ?
O16 P1 O5 W4 -179.5(6) . . . . ?
O16 P1 O5 W5 61.3(8) . . . . ?
O17 W7 O14 W2 -123.4(12) . . . . ?
O17 W7 O14 Ni2A -127(2) . . . . ?
O18 W7 O14 W2 135.4(11) . . . . ?
O18 W7 O14 Ni2A 131.8(19) . . . . ?
O20 W5 O10 W3 170.8(6) . . . . ?
O21 W4 O6 W1 137.1(16) . . . . ?
O21 W4 O6 Ni1A 127(3) . . . . ?
O22 W3 O4 W2 -137.5(15) . . . . ?
O22 W3 O4 Ni2A -117.2(11) . . . . ?
O23 W2 O2 W1 -166.8(8) . . . . ?
O24 W1 O2 W2 172.1(9) . . . . ?
O25 Na1 O24 W1 122(2) . . . . ?
Ni1 O58 C8 O57 -31.6(19) 8_565 . . . ?
Ni1 O58 C8 C6 146.5(9) 8_565 . . . ?
Ni2 O61 C9 O60 -7(2) . . . . ?
Ni2 O61 C9 C11 171.2(9) . . . . ?
Ni2 N5 C23 C24 -33(2) . . . . ?
Ni2 N6 C24 C23 -40(2) . . . . ?
Ni2 N6 C24 C25 180(2) . . . . ?
Ni3 O60 C9 O61 9(2) . . . . ?
Ni3 O60 C9 C11 -169.8(9) . . . . ?
Ni4 O53 C1 O52 -12(2) . . . . ?
Ni4 O53 C1 C2 164.7(9) . . . . ?
Ni4 N3 C17 C18 -47.3(13) . . . . ?
Ni4 N4 C18 C17 -37.6(14) . . . . ?
Ni4 N4 C18 C19 -163.3(13) . . . . ?
Ni5 O52 C1 O53 11(2) . . . . ?
Ni5 O52 C1 C2 -165.6(9) . . . . ?
Ni6 O57 C8 O58 28.4(19) 8_565 . . . ?
Ni6 O57 C8 C6 -149.7(9) 8_565 . . . ?
Ni6 N1 C14 C15 -42.5(19) . . . . ?
Ni6 N2 C15 C14 -28.0(19) . . . . ?
Ni6 N2 C15 C16 -160.9(14) . . . . ?
S1 C4 C5 C6 -179.4(10) . . . . ?
O26 W8 O46 Ni3 -113.7(6) . . . . ?
O26 W8 O46 Ni4 34.0(5) . . . . ?
O26 W9 O47 Ni4 -45.9(6) . . . . ?
O26 W9 O47 Ni5 118.2(6) . . . . ?
O27 W9 O47 Ni4 -130.4(6) . . . . ?
O27 W9 O47 Ni5 33.7(6) . . . . ?
O27 W10 O48 Ni5 -30.6(5) . . . . ?
O27 W10 O48 Ni6 117.5(5) . . . . ?
O27 W11 O29 W10 -3.6(4) . . . . ?
O27 W11 O30 W9 5.2(4) . . . . ?
O27 P2 O34 W8 -62.0(6) . . . . ?
O27 P2 O34 W12 57.5(6) . . . . ?
O27 P2 O34 W13 178.4(5) . . . . ?
O27 P2 O35 W14 179.3(5) . . . . ?
O27 P2 O35 W15 -58.8(6) . . . . ?
O27 P2 O35 W16 61.0(6) . . . . ?
O27 P2 O51 Ni1 -119.1(5) . . . . ?
O27 P2 O51 Ni3 121.0(5) . . . . ?
O27 P2 O51 Ni5 0.5(7) . . . . ?
O28 W9 O47 Ni4 156.4(6) . . . . ?
O28 W9 O47 Ni5 -39.4(6) . . . . ?
O28 W10 O48 Ni5 42.4(6) . . . . ?
O28 W10 O48 Ni6 -169.5(5) . . . . ?
O29 W10 O48 Ni5 -31.7(13) . . . . ?
O29 W10 O48 Ni6 116.5(9) . . . . ?
O29 W11 O30 W9 -66.9(6) . . . . ?
O30 W9 O47 Ni4 -129.2(8) . . . . ?
O30 W9 O47 Ni5 35.0(12) . . . . ?
O30 W11 O29 W10 68.0(6) . . . . ?
O31 W11 O29 W10 -12.9(12) . . . . ?
O31 W11 O30 W9 88.9(6) . . . . ?
O31 W12 O32 W8 -87.0(6) . . . . ?
O32 W8 O46 Ni3 -32.5(13) . . . . ?
O32 W8 O46 Ni4 115.3(9) . . . . ?
O32 W12 O31 W11 126.4(12) . . . . ?
O33 W12 O31 W11 37.1(17) . . . . ?
O33 W12 O32 W8 67.8(6) . . . . ?
O33 W13 O45 Ni2 -124.7(8) . . . . ?
O33 W13 O45 Ni3 37.4(12) . . . . ?
O34 W8 O46 Ni3 -31.3(5) . . . . ?
O34 W8 O46 Ni4 116.4(5) . . . . ?
O34 W12 O31 W11 53.5(11) . . . . ?
O34 W12 O32 W8 -3.1(5) . . . . ?
O34 W13 O45 Ni2 -127.7(5) . . . . ?
O34 W13 O45 Ni3 34.4(6) . . . . ?
O34 P2 O27 W9 60.7(6) . . . . ?
O34 P2 O27 W10 179.2(5) . . . . ?
O34 P2 O27 W11 -59.9(6) . . . . ?
O34 P2 O35 W14 -62.7(6) . . . . ?
O34 P2 O35 W15 59.3(6) . . . . ?
O34 P2 O35 W16 179.0(5) . . . . ?
O34 P2 O51 Ni1 120.9(5) . . . . ?
O34 P2 O51 Ni3 1.0(7) . . . . ?
O34 P2 O51 Ni5 -119.5(5) . . . . ?
O35 W14 O44 Ni1 -31.0(6) . . . . ?
O35 W14 O44 Ni2 118.6(5) . . . . ?
O35 W15 O37 W14 -3.4(5) . . . . ?
O35 W15 O38 W12 55.9(11) . . . . ?
O35 W16 O43 Ni1 34.5(6) . . . . ?
O35 W16 O43 Ni6 -130.6(6) . . . . ?
O35 P2 O27 W9 178.7(5) . . . . ?
O35 P2 O27 W10 -62.8(6) . . . . ?
O35 P2 O27 W11 58.1(6) . . . . ?
O35 P2 O34 W8 180.0(5) . . . . ?
O35 P2 O34 W12 -60.4(6) . . . . ?
O35 P2 O34 W13 60.5(6) . . . . ?
O35 P2 O51 Ni1 1.0(7) . . . . ?
O35 P2 O51 Ni3 -118.9(5) . . . . ?
O35 P2 O51 Ni5 120.6(5) . . . . ?
O36 W13 O45 Ni2 -43.5(6) . . . . ?
O36 W13 O45 Ni3 118.6(6) . . . . ?
O36 W14 O44 Ni1 -113.9(6) . . . . ?
O36 W14 O44 Ni2 35.6(6) . . . . ?
O37 W14 O44 Ni1 -31.0(13) . . . . ?
O37 W14 O44 Ni2 118.6(9) . . . . ?
O37 W15 O38 W12 128.3(11) . . . . ?
O38 W12 O31 W11 -29.7(11) . . . . ?
O38 W12 O32 W8 -10.2(13) . . . . ?
O38 W15 O37 W14 -86.9(6) . . . . ?
O39 W11 O29 W10 -87.3(5) . . . . ?
O39 W11 O30 W9 20.6(12) . . . . ?
O39 W15 O37 W14 -9.9(14) . . . . ?
O39 W15 O38 W12 -28.8(11) . . . . ?
O40 W15 O37 W14 68.6(6) . . . . ?
O40 W15 O38 W12 41.0(18) . . . . ?
O40 W16 O43 Ni1 38.0(12) . . . . ?
O40 W16 O43 Ni6 -127.2(7) . . . . ?
O41 W10 O48 Ni5 -113.9(6) . . . . ?
O41 W10 O48 Ni6 34.3(6) . . . . ?
O41 W16 O43 Ni1 118.4(6) . . . . ?
O41 W16 O43 Ni6 -46.7(6) . . . . ?
O42 W14 O44 Ni1 42.2(6) . . . . ?
O42 W14 O44 Ni2 -168.3(5) . . . . ?
O42 W16 O43 Ni1 -37.5(6) . . . . ?
O42 W16 O43 Ni6 157.4(6) . . . . ?
O51 P2 O27 W9 -60.0(6) . . . . ?
O51 P2 O27 W10 58.5(6) . . . . ?
O51 P2 O27 W11 179.4(5) . . . . ?
O51 P2 O34 W8 59.0(6) . . . . ?
O51 P2 O34 W12 178.6(5) . . . . ?
O51 P2 O34 W13 -60.5(6) . . . . ?
O51 P2 O35 W14 58.0(6) . . . . ?
O51 P2 O35 W15 180.0(4) . . . . ?
O51 P2 O35 W16 -60.3(6) . . . . ?
O52 C1 C2 C3 -15(2) . . . . ?
O52 C1 C2 C7 158.5(12) . . . . ?
O53 C1 C2 C3 167.8(13) . . . . ?
O53 C1 C2 C7 -18.7(19) . . . . ?
O54 S1 C4 C3 -167.2(11) . . . . ?
O54 S1 C4 C5 14.2(14) . . . . ?
O55 S1 C4 C3 68.1(14) . . . . ?
O55 S1 C4 C5 -110.5(14) . . . . ?
O56 S1 C4 C3 -50.1(13) . . . . ?
O56 S1 C4 C5 131.3(12) . . . . ?
O60 C9 C11 C10 149.6(14) . . . . ?
O60 C9 C11 C12 -28.8(19) . . . . ?
O61 C9 C11 C10 -29(2) . . . . ?
O61 C9 C11 C12 152.7(13) . . . . ?
O62 S2 C13 C12 91.1(15) . . . 6_565 ?
O62 S2 C13 C12 -91.1(15) . . . . ?
O63 S2 C13 C12 29.6(19) . . . . ?
O63 S2 C13 C12 -29.6(19) 6_565 . . 6_565 ?
O63 S2 C13 C12 148.1(15) 6_565 . . . ?
O63 S2 C13 C12 -148.1(15) . . . 6_565 ?
O64 W16 O43 Ni1 -140.4(6) . . . . ?
O64 W16 O43 Ni6 54.5(6) . . . . ?
O65 W15 O37 W14 168.9(6) . . . . ?
O65 W15 O38 W12 -129.4(11) . . . . ?
O66 W14 O44 Ni1 143.6(6) . . . . ?
O66 W14 O44 Ni2 -66.9(6) . . . . ?
O67 W8 O46 Ni3 41.2(6) . . . . ?
O67 W8 O46 Ni4 -171.1(5) . . . . ?
O67 W13 O45 Ni2 159.0(6) . . . . ?
O67 W13 O45 Ni3 -38.9(6) . . . . ?
O68 W13 O45 Ni2 57.8(6) . . . . ?
O68 W13 O45 Ni3 -140.1(6) . . . . ?
O69 W12 O31 W11 -131.5(11) . . . . ?
O69 W12 O32 W8 170.0(6) . . . . ?
O70 W11 O29 W10 170.4(5) . . . . ?
O70 W11 O30 W9 -169.0(6) . . . . ?
O71 W10 O48 Ni5 144.5(6) . . . . ?
O71 W10 O48 Ni6 -67.3(6) . . . . ?
O72 W9 O47 Ni4 55.2(6) . . . . ?
O72 W9 O47 Ni5 -140.7(6) . . . . ?
O73 W8 O46 Ni3 143.6(6) . . . . ?
O73 W8 O46 Ni4 -68.6(6) . . . . ?
N1 C14 C15 N2 48(2) . . . . ?
N1 C14 C15 C16 -179.5(16) . . . . ?
N3 C17 C18 N4 57.2(16) . . . . ?
N3 C17 C18 C19 -175.5(15) . . . . ?
N5 C23 C24 N6 49(3) . . . . ?
N5 C23 C24 C25 -170(2) . . . . ?
C1 C2 C3 C4 174.9(13) . . . . ?
C1 C2 C7 C6 -173.5(12) . . . . ?
C2 C3 C4 S1 178.8(11) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C3 C2 C7 C6 0(2) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C4 C5 C6 C8 -174.8(12) . . . . ?
C5 C6 C7 C2 -1(2) . . . . ?
C5 C6 C8 O57 -141.5(13) . . . . ?
C5 C6 C8 O58 40.2(19) . . . . ?
C7 C2 C3 C4 1(2) . . . . ?
C7 C6 C8 O57 44.0(17) . . . . ?
C7 C6 C8 O58 -134.3(13) . . . . ?
C8 C6 C7 C2 174.0(12) . . . . ?
C9 C11 C12 C13 -180.0(15) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C11 C10 C11 C9 -175.2(11) 6_565 . . . ?
C11 C10 C11 C12 3(3) 6_565 . . . ?
C11 C12 C13 S2 175.7(12) . . . . ?
C11 C12 C13 C12 -7(3) . . . 6_565 ?
Ni7 N7 C45 C46 26(4) . . . . ?
Ni7 N8 C49 C50 -155(4) . . . . ?
Ni7 N8 C49 C48 -10(6) . . . . ?
Ni7 N74 C46 C47 -108(4) . . . . ?
Ni7 N74 C46 C45 39(3) . . . . ?
Ni7 N75 C48 C49 -42(5) . . . . ?
N74 C46 C45 N7 -45(4) . . . . ?
N75 C48 C49 N8 36(7) . . . . ?
N75 C48 C49 C50 -177(5) . . . . ?
C47 C46 C45 N7 104(5) . . . . ?
Ni8 N9 C26 C27 40.4(15) . . . . ?
Ni8 N10 C27 C26 37.9(15) . . . . ?
Ni8 N10 C27 C28 161.8(10) . . . . ?
Ni8 N11 C20 C21 -38.1(15) . . . . ?
Ni8 N12 C21 C20 -43.5(14) . . . . ?
Ni8 N12 C21 C22 -167.4(10) . . . . ?
N9 C26 C27 N10 -52.3(17) . . . . ?
N9 C26 C27 C28 -176.0(14) . . . . ?
N11 C20 C21 N12 54.6(16) . . . . ?
N11 C20 C21 C22 179.5(14) . . . . ?
Ni9 N13 C32 C33 19(2) . . . . ?
Ni9 N14 C33 C32 32(2) . . . . ?
Ni9 N14 C33 C34 164.7(17) . . . . ?
Ni9 N15 C29 C30 8(2) . . . . ?
Ni9 N16 C30 C29 24(2) . . . . ?
Ni9 N16 C30 C31 177.1(15) . . . . ?
N13 Ni9 N14 C33 -18.3(15) . . . . ?
N13 C32 C33 N14 -32(2) . . . . ?
N13 C32 C33 C34 -162(2) . . . . ?
N14 Ni9 N13 C32 -0.5(12) . . . . ?
N14 Ni9 N16 C30 165.7(14) . . . . ?
N15 Ni9 N13 C32 -179.1(11) . . . . ?
N15 Ni9 N16 C30 -15.6(13) . . . . ?
N15 C29 C30 N16 -21(3) . . . . ?
N15 C29 C30 C31 -172.2(19) . . . . ?
N16 Ni9 N14 C33 165.6(15) . . . . ?
Ni10 N17 C35 C36 41.4(16) . . . . ?
Ni10 N17 C35 C37 -87.3(19) . . . . ?
Ni10 N18 C36 C35 47(2) . . . . ?
Ni10 N19 C39 C38 23(3) . . . . ?
Ni10 N19 C39 C40 159(2) . . . . ?
Ni10 N20 C38 C39 34(4) . . . . ?
N17 C35 C36 N18 -58(2) . . . . ?
N20 C38 C39 N19 -39(4) . . . . ?
N20 C38 C39 C40 -174(3) . . . . ?
C37 C35 C36 N18 71(3) . . . . ?
O25A Na1 O24 Ni1A 170(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 1928.9 439.5 ?
2 -0.232 0.000 0.500 873.3 198.5 ?
3 0.000 0.500 0.000 1928.9 439.5 ?
4 -0.848 0.500 0.500 873.3 198.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_n
_database_code_depnum_ccdc_archive 'CCDC 1948681'
loop_
_audit_author_name
_audit_author_address
'Sa-Sa Wang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H37 N7 Ni6 O43 P W9, C6 H20 N4 Ni'
_chemical_formula_sum            'C23 H57 N11 Ni7 O43 P W9'
_chemical_formula_weight         3272.38
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P W Ni'
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'

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

_cell_length_a                   13.4978(5)
_cell_length_b                   14.1387(5)
_cell_length_c                   35.9568(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6862.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12960
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.2150
_cell_measurement_theta_min      3.0170
_shelx_estimated_absorpt_T_max   0.727
_shelx_estimated_absorpt_T_min   0.235
_exptl_absorpt_coefficient_mu    17.004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5972
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            25626
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.086
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  52.00   1.00   70.00    --   11.29  19.00-120.00   74
  2  ω     11.00  72.00   1.00   70.00    --  -12.07   0.00 -60.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0109549000
_diffrn_orient_matrix_UB_12      -0.0488091000
_diffrn_orient_matrix_UB_13      -0.0018842000
_diffrn_orient_matrix_UB_21      0.0401486000
_diffrn_orient_matrix_UB_22      0.0050621000
_diffrn_orient_matrix_UB_23      0.0125838000
_diffrn_orient_matrix_UB_31      -0.0320888000
_diffrn_orient_matrix_UB_32      -0.0103143000
_diffrn_orient_matrix_UB_33      0.0150774000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                13643
_reflns_number_total             14632
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.253
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.453(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         14632
_refine_ls_number_restraints     1527
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+12.6226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0826
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.547(12)
 0.453(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H)
  groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
3. Restrained distances
 C81-C82
 1.5 with sigma of 0.02
 N69-C94B = C94B-C93B = C93B-C95B = C93B-N68
 1.5 with sigma of 0.02
 C95B-N68
 2.3 with sigma of 0.02
 N69-C93A = C93A-C94A = C94A-N68 = C93A-C95A
 1.5 with sigma of 0.02
 N69-C95A
 2.3 with sigma of 0.02
 N71-C90
 1.5 with sigma of 0.02
 C81-C82 = C84-C85 = C90-C92
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N64 \\sim N65 \\sim C81 \\sim C82 \\sim C83: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
N66 \\sim N67 \\sim C84 \\sim C85 \\sim C86: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
N62 \\sim N63 \\sim C88A \\sim C88B \\sim C87 \\sim C89: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02
N70 \\sim N71 \\sim C90 \\sim C91 \\sim C92: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
N68 \\sim N69 \\sim C93A \\sim C94B \\sim C93B \\sim C95B \\sim C95A \\sim
C94A: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
O47 \\sim O37 \\sim O32 \\sim O43 \\sim O48 \\sim O41 \\sim O21 \\sim O35 \\sim
O18 \\sim O20 \\sim O30 \\sim O26 \\sim O33 \\sim O59 \\sim O52 \\sim O60 \\sim
O22 \\sim O45 \\sim O19 \\sim O31 \\sim O39 \\sim O50 \\sim O29 \\sim O44 \\sim
O40 \\sim O49 \\sim O56 \\sim O55 \\sim O58 \\sim O57 \\sim O46 \\sim O23 \\sim
O28 \\sim O54 \\sim O53 \\sim O36 \\sim O27 \\sim O24 \\sim O42 \\sim O25 \\sim
O34 \\sim O38 \\sim O51: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Ni17 \\sim N71 \\sim N70 \\sim N69 \\sim N68: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(C79) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O42) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Others
 Sof(H63C)=Sof(H63D)=Sof(H87C)=Sof(H87D)=Sof(H89D)=Sof(H89E)=Sof(H89F)=
 Sof(C88B)=Sof(H88B)=1-FVAR(1)
 Sof(H63A)=Sof(H63B)=Sof(H87A)=Sof(H87B)=Sof(C88A)=Sof(H88A)=Sof(H89A)=
 Sof(H89B)=Sof(H89C)=FVAR(1)
 Sof(H69C)=Sof(H69D)=Sof(H68C)=Sof(H68D)=Sof(C93B)=Sof(H93B)=Sof(C95B)=
 Sof(H95D)=Sof(H95E)=Sof(H95F)=Sof(C94B)=Sof(H94C)=Sof(H94D)=1-FVAR(2)
 Sof(H69A)=Sof(H69B)=Sof(H68A)=Sof(H68B)=Sof(C94A)=Sof(H94A)=Sof(H94B)=
 Sof(C93A)=Sof(H93A)=Sof(C95A)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(2)
6.a Rotating group:
 O53(H53A,H53B), N72(H72A,H72B)
6.b Ternary CH refined with riding coordinates:
 C90(H90), C82(H82), C85(H85), C88A(H88A), C88B(H88B), C93A(H93A), C93B(H93B)
6.c Secondary CH2 refined with riding coordinates:
 N65(H65A,H65B), N64(H64A,H64B), N66(H66A,H66B), N67(H67A,H67B), N62(H62A,
 H62B), N63(H63A,H63B), N63(H63C,H63D), N69(H69A,H69B), N69(H69C,H69D),
 N70(H70A,H70B), N71(H71A,H71B), N68(H68A,H68B), N68(H68C,H68D), C91(H91A,H91B),
  C81(H81A,H81B), C84(H84A,H84B), C87(H87A,H87B), C87(H87C,H87D), C94A(H94A,
 H94B), C94B(H94C,H94D)
6.d Aromatic/amide H refined with riding coordinates:
 C78(H78), C76(H76), C75(H75)
6.e Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C86(H86A,H86B,H86C), C92(H92A,H92B,H92C), C89(H89A,H89B,
 H89C), C89(H89D,H89E,H89F), C95A(H95A,H95B,H95C), C95B(H95D,H95E,H95F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
W6 W 1.04320(5) 0.77500(5) 0.70365(2) 0.01437(13) Uani 1 1 d . . . . .
W7 W 0.79088(5) 0.76393(5) 0.71210(2) 0.01546(14) Uani 1 1 d . . . . .
W5 W 1.16759(4) 0.65912(5) 0.62472(2) 0.01596(14) Uani 1 1 d . . . . .
W8 W 0.64533(5) 0.63540(5) 0.64212(2) 0.01700(14) Uani 1 1 d . . . . .
W4 W 0.89609(5) 0.90029(5) 0.64267(2) 0.01759(14) Uani 1 1 d . . . . .
W9 W 0.76122(5) 0.52462(5) 0.57015(2) 0.01846(15) Uani 1 1 d . . . . .
W10 W 1.03263(5) 0.53721(5) 0.56098(2) 0.01880(15) Uani 1 1 d . . . . .
W2 W 0.74942(5) 0.76903(5) 0.57258(2) 0.01920(14) Uani 1 1 d . . . . .
W3 W 1.02178(5) 0.78136(5) 0.56323(2) 0.01925(15) Uani 1 1 d . . . . .
Ni13 Ni 0.92923(14) 0.55228(15) 0.72172(5) 0.0142(4) Uani 1 1 d . . . . .
Ni15 Ni 0.80949(14) 0.44115(15) 0.66102(5) 0.0151(4) Uani 1 1 d . . . . .
Ni12 Ni 1.04035(15) 0.45382(15) 0.65579(5) 0.0156(4) Uani 1 1 d . . . . .
Ni11 Ni 1.15990(14) 0.55468(15) 0.71248(5) 0.0156(4) Uani 1 1 d . . . . .
Ni16 Ni 0.69953(15) 0.52131(16) 0.72558(5) 0.0175(4) Uani 1 1 d . . . . .
Ni14 Ni 0.92212(15) 0.33442(17) 0.59941(5) 0.0189(5) Uani 1 1 d . . . . .
Ni17 Ni 0.39037(16) 0.7219(2) 0.53935(6) 0.0277(5) Uani 1 1 d . U . . .
P1 P 0.9085(3) 0.6449(3) 0.63732(10) 0.0104(7) Uani 1 1 d . . . . .
O47 O 0.9216(8) 0.7972(8) 0.7312(3) 0.0163(18) Uani 1 1 d . U . . .
O37 O 1.1239(7) 0.7499(8) 0.6615(3) 0.0159(18) Uani 1 1 d . U . . .
O32 O 0.8078(8) 0.8816(8) 0.6831(3) 0.020(2) Uani 1 1 d . U . . .
O43 O 0.8065(8) 0.4408(8) 0.6037(3) 0.0170(18) Uani 1 1 d . U . . .
O48 O 0.6961(8) 0.7289(9) 0.6750(3) 0.0195(18) Uani 1 1 d . U . . .
O41 O 0.6477(8) 0.5531(8) 0.5983(3) 0.0182(18) Uani 1 1 d . U . . .
O21 O 1.1432(7) 0.7630(8) 0.5883(3) 0.0156(18) Uani 1 1 d . U . . .
O35 O 1.2963(8) 0.6683(8) 0.6295(3) 0.020(2) Uani 1 1 d . U . . .
O18 O 1.0608(8) 0.8624(9) 0.5308(3) 0.022(3) Uani 1 1 d . U . . .
O20 O 0.9869(8) 0.8614(9) 0.6049(3) 0.0204(18) Uani 1 1 d . U . . .
O30 O 1.0180(8) 0.4524(8) 0.5985(3) 0.0164(18) Uani 1 1 d . U . . .
O26 O 0.7348(8) 0.6509(9) 0.5482(3) 0.0200(19) Uani 1 1 d . U . . .
O33 O 1.1565(8) 0.5783(8) 0.5830(3) 0.0179(19) Uani 1 1 d . U . . .
O59 O 1.0396(7) 0.6518(8) 0.7178(3) 0.0146(17) Uani 1 1 d . U . . .
O52 O 0.9302(8) 0.3597(8) 0.6548(3) 0.0191(19) Uani 1 1 d . U . . .
O60 O 1.0431(7) 0.4652(8) 0.7121(3) 0.0142(18) Uani 1 1 d . U . . .
O22 O 0.8836(8) 0.7725(9) 0.5547(3) 0.0200(18) Uani 1 1 d . U . . .
O45 O 0.8109(7) 0.6417(8) 0.7249(3) 0.0150(18) Uani 1 1 d . U . . .
O19 O 0.8902(9) 1.0188(8) 0.6359(3) 0.026(3) Uani 1 1 d . U . . .
O31 O 0.9928(8) 0.6531(9) 0.6097(3) 0.0178(17) Uani 1 1 d . U . . .
O39 O 1.1310(7) 0.5664(8) 0.6556(3) 0.0142(17) Uani 1 1 d . U . . .
O50 O 1.2540(8) 0.4516(8) 0.6963(3) 0.022(2) Uani 1 1 d . U . . .
O29 O 0.8108(7) 0.6458(8) 0.6153(3) 0.0166(17) Uani 1 1 d . U . . .
O44 O 0.9175(8) 0.5546(8) 0.6606(3) 0.0161(17) Uani 1 1 d . U . . .
O40 O 0.9108(8) 0.7326(8) 0.6628(3) 0.0163(16) Uani 1 1 d . U . . .
O49 O 0.7041(8) 0.5427(8) 0.6689(3) 0.0163(17) Uani 1 1 d . U . . .
O56 O 1.1612(8) 0.3661(9) 0.6544(3) 0.022(2) Uani 1 1 d . U . . .
O55 O 0.6949(8) 0.3468(9) 0.6621(3) 0.0191(19) Uani 1 1 d . U . . .
O58 O 0.9346(8) 0.5453(8) 0.7797(3) 0.019(2) Uani 1 1 d . U . . .
O57 O 1.0712(8) 0.4714(9) 0.5237(3) 0.020(2) Uani 1 1 d . U . . .
O46 O 0.7137(8) 0.8062(8) 0.7464(3) 0.021(2) Uani 1 1 d . U . . .
O23 O 1.0381(8) 0.6670(9) 0.5382(3) 0.0211(19) Uani 1 1 d . U . . .
O28 O 0.8942(8) 0.5422(8) 0.5519(3) 0.0197(18) Uani 1 1 d . U . . .
O54 O 0.6081(8) 0.4055(8) 0.7098(3) 0.019(2) Uani 1 1 d . U . . .
N65 N 1.2775(10) 0.6473(11) 0.7120(4) 0.024(3) Uani 1 1 d . U . . .
H65A H 1.325789 0.623861 0.697896 0.028 Uiso 1 1 calc R . . . .
H65B H 1.258335 0.702053 0.702132 0.028 Uiso 1 1 calc R . . . .
N64 N 1.1853(10) 0.5494(11) 0.7694(4) 0.022(3) Uani 1 1 d . U . . .
H64A H 1.135717 0.577368 0.781512 0.027 Uiso 1 1 calc R . . . .
H64B H 1.188877 0.489562 0.776928 0.027 Uiso 1 1 calc R . . . .
O53 O 1.0542(9) 0.2578(11) 0.5995(4) 0.036(3) Uani 1 1 d . U . . .
H53A H 1.048709 0.195109 0.608685 0.054 Uiso 1 1 d GR . . . .
H53B H 1.103068 0.281196 0.615817 0.054 Uiso 1 1 d GR . . . .
N66 N 0.8237(12) 0.2242(12) 0.6064(4) 0.032(3) Uani 1 1 d . U . . .
H66A H 0.855768 0.173572 0.614910 0.038 Uiso 1 1 calc R . . . .
H66B H 0.777913 0.240225 0.623041 0.038 Uiso 1 1 calc R . . . .
O36 O 1.0035(8) 0.8937(8) 0.6768(3) 0.0166(19) Uani 1 1 d . U . . .
O27 O 0.6401(8) 0.7358(9) 0.6043(3) 0.0206(19) Uani 1 1 d . U . . .
O24 O 0.7951(8) 0.8525(9) 0.6104(3) 0.0213(18) Uani 1 1 d . U . . .
O42 O 0.5241(7) 0.6315(8) 0.6552(3) 0.014(2) Uani 1 1 d . U . . .
O25 O 0.6921(9) 0.8437(10) 0.5417(3) 0.025(3) Uani 1 1 d . U . . .
O34 O 0.7135(9) 0.4535(9) 0.5355(3) 0.025(3) Uani 1 1 d . U . . .
O38 O 1.1311(8) 0.8229(8) 0.7330(3) 0.019(2) Uani 1 1 d . U . . .
C74 C 0.5221(12) 0.3469(14) 0.6589(4) 0.025(4) Uani 1 1 d . . . . .
N67 N 0.8993(12) 0.3091(11) 0.5434(4) 0.030(3) Uani 1 1 d . U . . .
H67A H 0.863327 0.355212 0.533353 0.036 Uiso 1 1 calc R . . . .
H67B H 0.956967 0.305807 0.531440 0.036 Uiso 1 1 calc R . . . .
N62 N 0.5781(11) 0.6047(12) 0.7368(4) 0.030(3) Uani 1 1 d . U . . .
H62A H 0.585322 0.660829 0.725948 0.036 Uiso 1 1 calc R . . . .
H62B H 0.523761 0.577592 0.727704 0.036 Uiso 1 1 calc R . . . .
C73 C 0.6116(14) 0.3670(13) 0.6782(5) 0.027(4) Uani 1 1 d . . . . .
N63 N 0.6993(12) 0.5010(12) 0.7820(4) 0.032(3) Uani 1 1 d . U . . .
H63A H 0.697300 0.439355 0.786908 0.039 Uiso 0.46(5) 1 calc R . P A 1
H63B H 0.754742 0.524402 0.791680 0.039 Uiso 0.46(5) 1 calc R . P A 1
H63C H 0.665522 0.449050 0.787874 0.039 Uiso 0.54(5) 1 calc R . P A 2
H63D H 0.760857 0.495375 0.790518 0.039 Uiso 0.54(5) 1 calc R . P A 2
C78 C 0.5225(12) 0.3006(15) 0.6239(5) 0.034(5) Uani 1 1 d . . . . .
H78 H 0.582500 0.281131 0.613803 0.040 Uiso 1 1 calc R . . . .
C80 C 1.3398(13) 0.3574(14) 0.6544(5) 0.028(4) Uani 1 1 d . . . . .
C79 C 1.2464(13) 0.3936(12) 0.6703(4) 0.021(4) Uani 1 1 d . U . . .
N72 N 0.4327(14) 0.2319(16) 0.5695(5) 0.056(6) Uani 1 1 d . . . . .
H72A H 0.393849 0.257182 0.551233 0.067 Uiso 1 1 d GR . . . .
H72B H 0.493291 0.232445 0.559576 0.067 Uiso 1 1 d GR . . . .
C83 C 1.3101(14) 0.6019(14) 0.8171(4) 0.028(4) Uani 1 1 d . U . . .
H83A H 1.351946 0.548693 0.822470 0.042 Uiso 1 1 calc GR . . . .
H83B H 1.253207 0.600381 0.833142 0.042 Uiso 1 1 calc GR . . . .
H83C H 1.346254 0.659391 0.821209 0.042 Uiso 1 1 calc GR . . . .
C76 C 0.3431(13) 0.3097(14) 0.6198(5) 0.028(4) Uani 1 1 d . . . . .
H76 H 0.284493 0.295651 0.607398 0.033 Uiso 1 1 calc R . . . .
C77 C 0.4347(12) 0.2834(17) 0.6042(5) 0.036(5) Uani 1 1 d . . . . .
C75 C 0.4304(12) 0.3745(13) 0.6731(4) 0.021(4) Uani 1 1 d . . . . .
H75 H 0.428604 0.405486 0.695858 0.025 Uiso 1 1 calc R . . . .
C86 C 0.7220(16) 0.1079(15) 0.5708(5) 0.038(4) Uani 1 1 d . U . . .
H86A H 0.769585 0.058228 0.574456 0.057 Uiso 1 1 calc GR . . . .
H86B H 0.687328 0.097585 0.547850 0.057 Uiso 1 1 calc GR . . . .
H86C H 0.675632 0.107939 0.591035 0.057 Uiso 1 1 calc GR . . . .
O51 O 0.8258(7) 0.4523(8) 0.7156(3) 0.0152(18) Uani 1 1 d . U . . .
N69 N 0.3020(12) 0.6185(12) 0.5275(4) 0.038(3) Uani 1 1 d D U . . .
H69A H 0.254649 0.613202 0.544580 0.045 Uiso 0.59(3) 1 calc R . P B 1
H69B H 0.273926 0.627288 0.505366 0.045 Uiso 0.59(3) 1 calc R . P B 1
H69C H 0.271013 0.599194 0.547973 0.045 Uiso 0.41(3) 1 calc R . P B 2
H69D H 0.256584 0.637692 0.511220 0.045 Uiso 0.41(3) 1 calc R . P B 2
N70 N 0.2910(12) 0.8144(13) 0.5326(4) 0.038(3) Uani 1 1 d . U . . .
H70A H 0.269145 0.813082 0.509236 0.045 Uiso 1 1 calc R . . . .
H70B H 0.240092 0.802801 0.547660 0.045 Uiso 1 1 calc R . . . .
N71 N 0.4778(12) 0.8201(13) 0.5528(4) 0.041(3) Uani 1 1 d D U . . .
H71A H 0.516779 0.800521 0.571196 0.050 Uiso 1 1 calc R . . . .
H71B H 0.516085 0.834478 0.533436 0.050 Uiso 1 1 calc R . . . .
N68 N 0.4877(12) 0.6261(12) 0.5462(4) 0.040(3) Uani 1 1 d D U . . .
H68A H 0.526498 0.625270 0.526186 0.048 Uiso 0.59(3) 1 calc R . P B 1
H68B H 0.525393 0.642418 0.565484 0.048 Uiso 0.59(3) 1 calc R . P B 1
H68C H 0.535761 0.632302 0.529422 0.048 Uiso 0.41(3) 1 calc R . P B 2
H68D H 0.514342 0.630662 0.568780 0.048 Uiso 0.41(3) 1 calc R . P B 2
C91 C 0.3352(17) 0.9108(18) 0.5413(6) 0.047(4) Uani 1 1 d . U . . .
H91A H 0.351507 0.942778 0.518225 0.056 Uiso 1 1 calc R . . . .
H91B H 0.286537 0.948844 0.554346 0.056 Uiso 1 1 calc R . . . .
C92 C 0.484(2) 0.9888(18) 0.5695(7) 0.067(6) Uani 1 1 d D U . . .
H92A H 0.553149 0.973071 0.569620 0.101 Uiso 1 1 calc GR . . . .
H92B H 0.466436 1.017850 0.592669 0.101 Uiso 1 1 calc GR . . . .
H92C H 0.470635 1.031868 0.549449 0.101 Uiso 1 1 calc GR . . . .
C90 C 0.4251(17) 0.9020(15) 0.5643(7) 0.056(4) Uani 1 1 d D U . . .
H90 H 0.400519 0.886499 0.589217 0.068 Uiso 1 1 calc R . . . .
C81 C 1.3156(14) 0.6639(15) 0.7502(4) 0.034(3) Uani 1 1 d D U . . .
H81A H 1.387279 0.659393 0.749897 0.041 Uiso 1 1 calc R . . . .
H81B H 1.298190 0.727524 0.757846 0.041 Uiso 1 1 calc R . . . .
C82 C 1.2769(14) 0.5974(15) 0.7772(5) 0.037(3) Uani 1 1 d D U . . .
H82 H 1.320146 0.544710 0.770127 0.044 Uiso 1 1 calc R . . . .
C85 C 0.7739(16) 0.2003(16) 0.5694(5) 0.043(4) Uani 1 1 d D U . . .
H85 H 0.721833 0.247899 0.566038 0.052 Uiso 1 1 calc R . . . .
C84 C 0.8478(16) 0.2206(17) 0.5409(5) 0.045(4) Uani 1 1 d D U . . .
H84A H 0.896624 0.170333 0.541371 0.054 Uiso 1 1 calc R . . . .
H84B H 0.815226 0.218059 0.516863 0.054 Uiso 1 1 calc R . . . .
C87 C 0.5680(15) 0.6170(17) 0.7772(5) 0.042(3) Uani 1 1 d . U . . .
H87A H 0.595417 0.678054 0.784014 0.050 Uiso 0.46(5) 1 calc R . P A 1
H87B H 0.498042 0.618006 0.783411 0.050 Uiso 0.46(5) 1 calc R . P A 1
H87C H 0.553256 0.683046 0.782049 0.050 Uiso 0.54(5) 1 calc R . P A 2
H87D H 0.511187 0.580481 0.785404 0.050 Uiso 0.54(5) 1 calc R . P A 2
C88A C 0.614(4) 0.547(5) 0.7987(11) 0.035(4) Uani 0.46(5) 1 d . U P A 1
H88A H 0.564571 0.496786 0.799863 0.042 Uiso 0.46(5) 1 calc R . P A 1
C89 C 0.6254(15) 0.5769(16) 0.8391(5) 0.039(3) Uani 1 1 d . U . . .
H89A H 0.641676 0.522719 0.853919 0.058 Uiso 0.46(5) 1 calc GR . P A 1
H89B H 0.564205 0.603792 0.847687 0.058 Uiso 0.46(5) 1 calc GR . P A 1
H89C H 0.677216 0.623121 0.841103 0.058 Uiso 0.46(5) 1 calc GR . P A 1
H89D H 0.599438 0.514373 0.842643 0.058 Uiso 0.54(5) 1 calc GR . P A 2
H89E H 0.577337 0.622623 0.847139 0.058 Uiso 0.54(5) 1 calc GR . P A 2
H89F H 0.685055 0.584229 0.853291 0.058 Uiso 0.54(5) 1 calc GR . P A 2
C88B C 0.647(4) 0.592(4) 0.7988(10) 0.035(4) Uani 0.54(5) 1 d . U P A 2
H88B H 0.695573 0.643663 0.797315 0.042 Uiso 0.54(5) 1 calc R . P A 2
C94A C 0.450(3) 0.528(2) 0.5527(9) 0.042(4) Uani 0.59(3) 1 d D U P B 1
H94A H 0.497850 0.480111 0.545116 0.050 Uiso 0.59(3) 1 calc R . P B 1
H94B H 0.430582 0.517528 0.578275 0.050 Uiso 0.59(3) 1 calc R . P B 1
C93A C 0.365(2) 0.534(2) 0.5272(10) 0.044(4) Uani 0.59(3) 1 d D U P B 1
H93A H 0.392187 0.529585 0.501960 0.052 Uiso 0.59(3) 1 calc R . P B 1
C95A C 0.298(3) 0.4526(18) 0.5317(10) 0.049(6) Uani 0.59(3) 1 d D U P B 1
H95A H 0.333403 0.401926 0.543578 0.073 Uiso 0.59(3) 1 calc GR . P B 1
H95B H 0.275660 0.432172 0.507668 0.073 Uiso 0.59(3) 1 calc GR . P B 1
H95C H 0.242616 0.470640 0.546632 0.073 Uiso 0.59(3) 1 calc GR . P B 1
C93B C 0.437(4) 0.532(3) 0.5417(9) 0.041(4) Uani 0.41(3) 1 d D U P B 2
H93B H 0.486040 0.484672 0.533975 0.050 Uiso 0.41(3) 1 calc R . P B 2
C95B C 0.406(4) 0.510(3) 0.5801(11) 0.047(6) Uani 0.41(3) 1 d D U P B 2
H95D H 0.433188 0.556891 0.596600 0.070 Uiso 0.41(3) 1 calc GR . P B 2
H95E H 0.429856 0.448794 0.586978 0.070 Uiso 0.41(3) 1 calc GR . P B 2
H95F H 0.335032 0.511378 0.581670 0.070 Uiso 0.41(3) 1 calc GR . P B 2
C94B C 0.360(3) 0.540(3) 0.5116(12) 0.042(4) Uani 0.41(3) 1 d D U P B 2
H94C H 0.388799 0.556214 0.487723 0.050 Uiso 0.41(3) 1 calc R . P B 2
H94D H 0.320680 0.482624 0.509082 0.050 Uiso 0.41(3) 1 calc R . P B 2


_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
W6 O47 1.944(10) . ?
W6 O37 1.900(10) . ?
W6 O59 1.816(11) . ?
W6 O40 2.391(10) . ?
W6 O36 2.009(11) . ?
W6 O38 1.727(10) . ?
W7 O47 1.951(10) . ?
W7 O32 1.976(11) . ?
W7 O48 1.913(11) . ?
W7 O45 1.809(11) . ?
W7 O40 2.442(10) . ?
W7 O46 1.720(10) . ?
W5 O37 1.935(10) . ?
W5 O21 1.996(11) . ?
W5 O35 1.750(11) . ?
W5 O33 1.891(11) . ?
W5 O31 2.422(10) . ?
W5 O39 1.789(10) . ?
W8 O48 1.902(12) . ?
W8 O41 1.960(11) . ?
W8 O29 2.436(10) . ?
W8 O49 1.809(11) . ?
W8 O27 1.966(11) . ?
W8 O42 1.704(10) . ?
W4 O32 1.899(11) . ?
W4 O20 1.910(11) . ?
W4 O19 1.694(12) . ?
W4 O40 2.487(11) . ?
W4 O36 1.902(10) . ?
W4 O24 1.914(11) . ?
W9 O43 1.799(11) . ?
W9 O41 1.879(11) . ?
W9 O26 1.983(12) . ?
W9 O29 2.455(11) . ?
W9 O28 1.927(11) . ?
W9 O34 1.726(11) . ?
W10 O30 1.814(11) . ?
W10 O33 1.940(11) . ?
W10 O31 2.459(11) . ?
W10 O57 1.713(11) . ?
W10 O23 2.010(12) . ?
W10 O28 1.897(11) . ?
W2 O26 1.897(12) . ?
W2 O22 1.921(11) . ?
W2 O29 2.466(10) . ?
W2 O27 1.924(11) . ?
W2 O24 1.902(11) . ?
W2 O25 1.717(11) . ?
W3 O21 1.887(10) . ?
W3 O18 1.718(11) . ?
W3 O20 1.936(11) . ?
W3 O22 1.895(11) . ?
W3 O31 2.497(11) . ?
W3 O23 1.864(12) . ?
Ni13 O59 2.054(11) . ?
Ni13 O60 2.000(10) . ?
Ni13 O45 2.040(11) . ?
Ni13 O44 2.205(10) . ?
Ni13 O58 2.088(10) . ?
Ni13 O51 1.999(11) . ?
Ni15 Ni16 2.979(3) . ?
Ni15 O43 2.060(10) . ?
Ni15 O52 2.008(11) . ?
Ni15 O44 2.167(11) . ?
Ni15 O49 2.041(11) . ?
Ni15 O55 2.043(12) . ?
Ni15 O51 1.980(10) . ?
Ni12 Ni11 2.965(3) . ?
Ni12 O30 2.083(10) . ?
Ni12 O52 1.996(11) . ?
Ni12 O60 2.030(10) . ?
Ni12 O39 2.007(11) . ?
Ni12 O44 2.193(11) . ?
Ni12 O56 2.050(11) . ?
Ni11 O59 2.135(11) . ?
Ni11 O60 2.022(11) . ?
Ni11 O39 2.087(10) . ?
Ni11 O50 2.019(12) . ?
Ni11 N65 2.058(13) . ?
Ni11 N64 2.077(13) . ?
Ni16 O45 2.271(11) . ?
Ni16 O49 2.061(10) . ?
Ni16 O54 2.127(12) . ?
Ni16 N62 2.059(15) . ?
Ni16 N63 2.048(14) . ?
Ni16 O51 1.997(10) . ?
Ni14 O43 2.173(12) . ?
Ni14 O30 2.112(12) . ?
Ni14 O52 2.027(11) . ?
Ni14 O53 2.087(13) . ?
Ni14 N66 2.063(16) . ?
Ni14 N67 2.069(14) . ?
Ni17 N69 1.935(17) . ?
Ni17 N70 1.889(17) . ?
Ni17 N71 1.884(18) . ?
Ni17 N68 1.903(17) . ?
P1 O31 1.514(11) . ?
P1 O29 1.537(10) . ?
P1 O44 1.531(11) . ?
P1 O40 1.541(11) . ?
O50 C79 1.25(2) . ?
O56 C79 1.34(2) . ?
O55 C73 1.30(2) . ?
O54 C73 1.26(2) . ?
N65 C81 1.48(2) . ?
N64 C82 1.44(2) . ?
N66 C85 1.53(2) . ?
C74 C73 1.42(2) . ?
C74 C78 1.42(2) . ?
C74 C75 1.39(2) . ?
N67 C84 1.43(2) . ?
N62 C87 1.47(2) . ?
N63 C88A 1.45(4) . ?
N63 C88B 1.58(5) . ?
C78 C77 1.40(2) . ?
C80 C79 1.48(2) . ?
C80 C76 1.41(2) 1_655 ?
C80 C75 1.42(2) 1_655 ?
N72 C77 1.44(3) . ?
C83 C82 1.50(2) . ?
C76 C77 1.41(2) . ?
C86 C85 1.48(3) . ?
N69 C93A 1.46(2) . ?
N69 C94B 1.47(3) . ?
N70 C91 1.52(3) . ?
N71 C90 1.42(2) . ?
N68 C94A 1.49(2) . ?
N68 C93B 1.51(3) . ?
C91 C90 1.47(3) . ?
C92 C90 1.47(2) . ?
C81 C82 1.449(16) . ?
C85 C84 1.46(2) . ?
C87 C88A 1.40(5) . ?
C87 C88B 1.37(4) . ?
C88A C89 1.52(5) . ?
C89 C88B 1.49(4) . ?
C94A C93A 1.48(2) . ?
C93A C95A 1.47(2) . ?
C93B C95B 1.47(3) . ?
C93B C94B 1.50(3) . ?

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
O47 W6 O40 73.9(4) . . ?
O47 W6 O36 83.4(4) . . ?
O37 W6 O47 157.1(4) . . ?
O37 W6 O40 83.7(4) . . ?
O37 W6 O36 85.7(4) . . ?
O59 W6 O47 89.4(5) . . ?
O59 W6 O37 93.4(5) . . ?
O59 W6 O40 84.9(4) . . ?
O59 W6 O36 158.3(4) . . ?
O36 W6 O40 73.4(4) . . ?
O38 W6 O47 101.8(5) . . ?
O38 W6 O37 99.7(5) . . ?
O38 W6 O59 102.9(5) . . ?
O38 W6 O40 171.2(5) . . ?
O38 W6 O36 98.6(5) . . ?
O47 W7 O32 83.0(5) . . ?
O47 W7 O40 72.6(4) . . ?
O32 W7 O40 72.2(4) . . ?
O48 W7 O47 155.9(4) . . ?
O48 W7 O32 85.9(5) . . ?
O48 W7 O40 83.7(4) . . ?
O45 W7 O47 90.3(5) . . ?
O45 W7 O32 157.1(5) . . ?
O45 W7 O48 91.7(5) . . ?
O45 W7 O40 85.0(4) . . ?
O46 W7 O47 102.2(5) . . ?
O46 W7 O32 98.9(5) . . ?
O46 W7 O48 100.6(5) . . ?
O46 W7 O45 103.9(5) . . ?
O46 W7 O40 169.9(5) . . ?
O37 W5 O21 84.8(4) . . ?
O37 W5 O31 83.0(4) . . ?
O21 W5 O31 73.7(4) . . ?
O35 W5 O37 100.7(5) . . ?
O35 W5 O21 100.0(5) . . ?
O35 W5 O33 101.6(5) . . ?
O35 W5 O31 172.5(4) . . ?
O35 W5 O39 105.5(5) . . ?
O33 W5 O37 156.7(4) . . ?
O33 W5 O21 84.9(5) . . ?
O33 W5 O31 74.1(4) . . ?
O39 W5 O37 88.7(4) . . ?
O39 W5 O21 154.4(4) . . ?
O39 W5 O33 91.6(5) . . ?
O39 W5 O31 81.0(4) . . ?
O48 W8 O41 155.2(5) . . ?
O48 W8 O29 82.7(4) . . ?
O48 W8 O27 86.6(5) . . ?
O41 W8 O29 72.7(4) . . ?
O41 W8 O27 82.7(5) . . ?
O49 W8 O48 90.8(5) . . ?
O49 W8 O41 89.5(4) . . ?
O49 W8 O29 81.5(4) . . ?
O49 W8 O27 155.0(5) . . ?
O27 W8 O29 73.5(4) . . ?
O42 W8 O48 101.4(5) . . ?
O42 W8 O41 102.6(5) . . ?
O42 W8 O29 172.5(4) . . ?
O42 W8 O49 104.5(5) . . ?
O42 W8 O27 100.3(5) . . ?
O32 W4 O20 155.1(5) . . ?
O32 W4 O40 72.3(4) . . ?
O32 W4 O36 88.7(5) . . ?
O32 W4 O24 88.2(5) . . ?
O20 W4 O40 83.1(4) . . ?
O20 W4 O24 85.6(5) . . ?
O19 W4 O32 102.6(5) . . ?
O19 W4 O20 102.3(5) . . ?
O19 W4 O40 171.1(4) . . ?
O19 W4 O36 100.2(5) . . ?
O19 W4 O24 103.2(5) . . ?
O36 W4 O20 87.5(5) . . ?
O36 W4 O40 72.8(4) . . ?
O36 W4 O24 156.5(5) . . ?
O24 W4 O40 84.1(4) . . ?
O43 W9 O41 93.2(5) . . ?
O43 W9 O26 157.0(5) . . ?
O43 W9 O29 85.6(4) . . ?
O43 W9 O28 89.8(5) . . ?
O41 W9 O26 82.8(5) . . ?
O41 W9 O29 73.5(4) . . ?
O41 W9 O28 156.2(5) . . ?
O26 W9 O29 71.6(4) . . ?
O28 W9 O26 85.2(5) . . ?
O28 W9 O29 83.2(4) . . ?
O34 W9 O43 103.2(5) . . ?
O34 W9 O41 102.0(5) . . ?
O34 W9 O26 99.8(5) . . ?
O34 W9 O29 170.6(5) . . ?
O34 W9 O28 100.2(5) . . ?
O30 W10 O33 89.3(5) . . ?
O30 W10 O31 83.5(4) . . ?
O30 W10 O23 155.4(4) . . ?
O30 W10 O28 92.5(5) . . ?
O33 W10 O31 72.4(4) . . ?
O33 W10 O23 82.0(5) . . ?
O57 W10 O30 104.8(5) . . ?
O57 W10 O33 102.7(5) . . ?
O57 W10 O31 170.5(5) . . ?
O57 W10 O23 99.5(5) . . ?
O57 W10 O28 100.7(5) . . ?
O23 W10 O31 71.9(4) . . ?
O28 W10 O33 155.2(5) . . ?
O28 W10 O31 83.2(4) . . ?
O28 W10 O23 86.1(5) . . ?
O26 W2 O22 88.1(5) . . ?
O26 W2 O29 72.6(4) . . ?
O26 W2 O27 88.8(5) . . ?
O26 W2 O24 155.5(5) . . ?
O22 W2 O29 84.8(4) . . ?
O22 W2 O27 158.0(5) . . ?
O27 W2 O29 73.5(4) . . ?
O24 W2 O22 85.2(5) . . ?
O24 W2 O29 83.3(4) . . ?
O24 W2 O27 88.7(5) . . ?
O25 W2 O26 101.3(5) . . ?
O25 W2 O22 101.1(5) . . ?
O25 W2 O29 171.5(5) . . ?
O25 W2 O27 100.9(5) . . ?
O25 W2 O24 103.1(6) . . ?
O21 W3 O20 85.6(5) . . ?
O21 W3 O22 157.3(4) . . ?
O21 W3 O31 73.6(4) . . ?
O18 W3 O21 98.6(5) . . ?
O18 W3 O20 102.2(5) . . ?
O18 W3 O22 103.7(5) . . ?
O18 W3 O31 170.8(5) . . ?
O18 W3 O23 102.4(5) . . ?
O20 W3 O31 82.4(4) . . ?
O22 W3 O20 85.6(5) . . ?
O22 W3 O31 84.6(4) . . ?
O23 W3 O21 90.5(5) . . ?
O23 W3 O20 155.4(5) . . ?
O23 W3 O22 88.9(5) . . ?
O23 W3 O31 73.2(4) . . ?
O59 Ni13 O44 88.5(4) . . ?
O59 Ni13 O58 94.3(4) . . ?
O60 Ni13 O59 81.5(4) . . ?
O60 Ni13 O45 173.2(4) . . ?
O60 Ni13 O44 83.8(4) . . ?
O60 Ni13 O58 96.7(4) . . ?
O45 Ni13 O59 98.5(4) . . ?
O45 Ni13 O44 89.5(4) . . ?
O45 Ni13 O58 90.1(4) . . ?
O58 Ni13 O44 177.2(4) . . ?
O51 Ni13 O59 169.5(4) . . ?
O51 Ni13 O60 94.7(4) . . ?
O51 Ni13 O45 84.2(4) . . ?
O51 Ni13 O44 81.4(4) . . ?
O51 Ni13 O58 95.8(4) . . ?
O43 Ni15 Ni16 140.4(3) . . ?
O43 Ni15 O44 90.4(4) . . ?
O52 Ni15 Ni16 135.2(3) . . ?
O52 Ni15 O43 84.5(4) . . ?
O52 Ni15 O44 83.0(4) . . ?
O52 Ni15 O49 169.9(5) . . ?
O52 Ni15 O55 104.0(5) . . ?
O44 Ni15 Ni16 93.4(3) . . ?
O49 Ni15 Ni16 43.7(3) . . ?
O49 Ni15 O43 97.3(4) . . ?
O49 Ni15 O44 87.1(4) . . ?
O49 Ni15 O55 85.9(4) . . ?
O55 Ni15 Ni16 81.7(3) . . ?
O55 Ni15 O43 90.1(4) . . ?
O55 Ni15 O44 173.0(4) . . ?
O51 Ni15 Ni16 41.7(3) . . ?
O51 Ni15 O43 173.1(5) . . ?
O51 Ni15 O52 93.7(4) . . ?
O51 Ni15 O44 82.8(4) . . ?
O51 Ni15 O49 83.4(4) . . ?
O51 Ni15 O55 96.8(4) . . ?
O30 Ni12 Ni11 139.8(3) . . ?
O30 Ni12 O44 88.5(4) . . ?
O52 Ni12 Ni11 137.6(3) . . ?
O52 Ni12 O30 82.4(4) . . ?
O52 Ni12 O60 94.8(4) . . ?
O52 Ni12 O39 169.3(4) . . ?
O52 Ni12 O44 82.6(4) . . ?
O52 Ni12 O56 100.9(5) . . ?
O60 Ni12 Ni11 42.9(3) . . ?
O60 Ni12 O30 171.7(4) . . ?
O60 Ni12 O44 83.4(4) . . ?
O60 Ni12 O56 93.3(4) . . ?
O39 Ni12 Ni11 44.7(3) . . ?
O39 Ni12 O30 95.3(4) . . ?
O39 Ni12 O60 85.9(4) . . ?
O39 Ni12 O44 86.9(4) . . ?
O39 Ni12 O56 89.7(4) . . ?
O44 Ni12 Ni11 92.6(3) . . ?
O56 Ni12 Ni11 82.8(3) . . ?
O56 Ni12 O30 94.9(4) . . ?
O56 Ni12 O44 175.4(4) . . ?
O59 Ni11 Ni12 87.5(3) . . ?
O60 Ni11 Ni12 43.1(3) . . ?
O60 Ni11 O59 79.0(4) . . ?
O60 Ni11 O39 84.1(4) . . ?
O60 Ni11 N65 178.8(5) . . ?
O60 Ni11 N64 96.5(5) . . ?
O39 Ni11 Ni12 42.5(3) . . ?
O39 Ni11 O59 83.9(4) . . ?
O50 Ni11 Ni12 78.3(3) . . ?
O50 Ni11 O59 165.6(4) . . ?
O50 Ni11 O60 92.1(5) . . ?
O50 Ni11 O39 83.8(4) . . ?
O50 Ni11 N65 88.4(6) . . ?
O50 Ni11 N64 98.9(5) . . ?
N65 Ni11 Ni12 136.1(4) . . ?
N65 Ni11 O59 100.3(5) . . ?
N65 Ni11 O39 94.9(5) . . ?
N65 Ni11 N64 84.5(5) . . ?
N64 Ni11 Ni12 138.6(4) . . ?
N64 Ni11 O59 93.4(5) . . ?
N64 Ni11 O39 177.2(5) . . ?
O45 Ni16 Ni15 87.0(3) . . ?
O49 Ni16 Ni15 43.2(3) . . ?
O49 Ni16 O45 81.9(4) . . ?
O49 Ni16 O54 82.4(4) . . ?
O54 Ni16 Ni15 77.8(3) . . ?
O54 Ni16 O45 163.4(4) . . ?
N62 Ni16 Ni15 140.1(4) . . ?
N62 Ni16 O45 95.7(5) . . ?
N62 Ni16 O49 97.7(5) . . ?
N62 Ni16 O54 91.8(6) . . ?
N63 Ni16 Ni15 136.0(5) . . ?
N63 Ni16 O45 96.7(6) . . ?
N63 Ni16 O49 178.3(6) . . ?
N63 Ni16 O54 98.9(6) . . ?
N63 Ni16 N62 83.4(6) . . ?
O51 Ni16 Ni15 41.3(3) . . ?
O51 Ni16 O45 78.4(4) . . ?
O51 Ni16 O49 82.4(4) . . ?
O51 Ni16 O54 94.1(4) . . ?
O51 Ni16 N62 174.1(6) . . ?
O51 Ni16 N63 96.4(5) . . ?
O30 Ni14 O43 83.9(4) . . ?
O52 Ni14 O43 81.2(4) . . ?
O52 Ni14 O30 81.0(4) . . ?
O52 Ni14 O53 92.5(5) . . ?
O52 Ni14 N66 92.8(5) . . ?
O52 Ni14 N67 174.5(6) . . ?
O53 Ni14 O43 166.7(5) . . ?
O53 Ni14 O30 83.5(5) . . ?
N66 Ni14 O43 93.0(5) . . ?
N66 Ni14 O30 173.4(5) . . ?
N66 Ni14 O53 99.1(6) . . ?
N66 Ni14 N67 83.8(6) . . ?
N67 Ni14 O43 94.8(5) . . ?
N67 Ni14 O30 102.3(5) . . ?
N67 Ni14 O53 92.2(6) . . ?
N70 Ni17 N69 93.3(7) . . ?
N70 Ni17 N68 178.4(8) . . ?
N71 Ni17 N69 177.6(7) . . ?
N71 Ni17 N70 88.2(8) . . ?
N71 Ni17 N68 93.4(7) . . ?
N68 Ni17 N69 85.2(7) . . ?
O31 P1 O29 107.9(6) . . ?
O31 P1 O44 111.2(6) . . ?
O31 P1 O40 108.2(6) . . ?
O29 P1 O40 108.4(6) . . ?
O44 P1 O29 110.9(6) . . ?
O44 P1 O40 110.2(6) . . ?
W6 O47 W7 123.0(5) . . ?
W6 O37 W5 147.5(6) . . ?
W4 O32 W7 126.4(6) . . ?
W9 O43 Ni15 132.6(6) . . ?
W9 O43 Ni14 130.7(6) . . ?
Ni15 O43 Ni14 93.4(4) . . ?
W8 O48 W7 148.7(7) . . ?
W9 O41 W8 125.0(6) . . ?
W3 O21 W5 123.9(5) . . ?
W4 O20 W3 151.0(6) . . ?
W10 O30 Ni12 135.5(6) . . ?
W10 O30 Ni14 126.9(5) . . ?
Ni12 O30 Ni14 94.6(4) . . ?
W2 O26 W9 126.2(5) . . ?
W5 O33 W10 125.0(6) . . ?
W6 O59 Ni13 134.1(5) . . ?
W6 O59 Ni11 124.8(5) . . ?
Ni13 O59 Ni11 96.7(5) . . ?
Ni15 O52 Ni14 99.6(5) . . ?
Ni12 O52 Ni15 102.7(5) . . ?
Ni12 O52 Ni14 100.1(5) . . ?
Ni13 O60 Ni12 102.0(4) . . ?
Ni13 O60 Ni11 102.3(5) . . ?
Ni11 O60 Ni12 94.1(4) . . ?
W3 O22 W2 151.1(6) . . ?
W7 O45 Ni13 134.0(6) . . ?
W7 O45 Ni16 128.3(5) . . ?
Ni13 O45 Ni16 93.1(4) . . ?
W5 O31 W10 88.2(3) . . ?
W5 O31 W3 88.3(4) . . ?
W10 O31 W3 88.4(3) . . ?
P1 O31 W5 126.1(5) . . ?
P1 O31 W10 125.5(7) . . ?
P1 O31 W3 127.8(6) . . ?
W5 O39 Ni12 138.7(6) . . ?
W5 O39 Ni11 127.9(6) . . ?
Ni12 O39 Ni11 92.8(4) . . ?
C79 O50 Ni11 129.7(11) . . ?
W8 O29 W9 88.2(3) . . ?
W8 O29 W2 88.9(3) . . ?
W9 O29 W2 89.4(3) . . ?
P1 O29 W8 125.6(6) . . ?
P1 O29 W9 124.6(6) . . ?
P1 O29 W2 128.0(6) . . ?
Ni15 O44 Ni13 91.7(4) . . ?
Ni15 O44 Ni12 91.6(4) . . ?
Ni12 O44 Ni13 90.8(4) . . ?
P1 O44 Ni13 124.2(6) . . ?
P1 O44 Ni15 124.6(6) . . ?
P1 O44 Ni12 124.0(6) . . ?
W6 O40 W7 90.2(3) . . ?
W6 O40 W4 90.0(4) . . ?
W7 O40 W4 89.1(4) . . ?
P1 O40 W6 125.6(6) . . ?
P1 O40 W7 124.3(6) . . ?
P1 O40 W4 126.4(6) . . ?
W8 O49 Ni15 137.8(6) . . ?
W8 O49 Ni16 128.3(6) . . ?
Ni15 O49 Ni16 93.1(4) . . ?
C79 O56 Ni12 119.8(11) . . ?
C73 O55 Ni15 121.4(11) . . ?
W3 O23 W10 126.2(5) . . ?
W10 O28 W9 148.7(6) . . ?
C73 O54 Ni16 123.4(11) . . ?
C81 N65 Ni11 111.1(10) . . ?
C82 N64 Ni11 108.5(10) . . ?
C85 N66 Ni14 110.1(11) . . ?
W4 O36 W6 123.7(6) . . ?
W2 O27 W8 124.0(6) . . ?
W2 O24 W4 152.1(7) . . ?
C78 C74 C73 121.5(15) . . ?
C75 C74 C73 121.4(15) . . ?
C75 C74 C78 117.1(16) . . ?
C84 N67 Ni14 106.5(11) . . ?
C87 N62 Ni16 109.6(12) . . ?
O55 C73 C74 118.3(15) . . ?
O54 C73 O55 122.0(15) . . ?
O54 C73 C74 119.6(16) . . ?
C88A N63 Ni16 110.5(19) . . ?
C88B N63 Ni16 105.5(16) . . ?
C77 C78 C74 121.8(16) . . ?
C76 C80 C79 122.2(16) 1_655 . ?
C76 C80 C75 118.1(15) 1_655 1_655 ?
C75 C80 C79 119.6(15) 1_655 . ?
O50 C79 O56 125.4(16) . . ?
O50 C79 C80 116.6(15) . . ?
O56 C79 C80 117.8(14) . . ?
C77 C76 C80 120.3(16) . 1_455 ?
C78 C77 N72 122.8(16) . . ?
C78 C77 C76 119.5(17) . . ?
C76 C77 N72 117.5(16) . . ?
C74 C75 C80 123.1(15) . 1_455 ?
Ni15 O51 Ni13 104.1(5) . . ?
Ni15 O51 Ni16 97.0(4) . . ?
Ni16 O51 Ni13 103.3(5) . . ?
C93A N69 Ni17 105.0(15) . . ?
C94B N69 Ni17 109(2) . . ?
C91 N70 Ni17 108.4(13) . . ?
C90 N71 Ni17 111.2(13) . . ?
C94A N68 Ni17 116.7(17) . . ?
C93B N68 Ni17 107(2) . . ?
C90 C91 N70 111.3(19) . . ?
N71 C90 C91 108.5(19) . . ?
N71 C90 C92 116(2) . . ?
C91 C90 C92 116(2) . . ?
C82 C81 N65 113.2(15) . . ?
N64 C82 C83 117.5(14) . . ?
N64 C82 C81 119.0(15) . . ?
C81 C82 C83 120.3(16) . . ?
C86 C85 N66 111.8(16) . . ?
C84 C85 N66 105.5(16) . . ?
C84 C85 C86 121.4(19) . . ?
N67 C84 C85 117.4(18) . . ?
C88A C87 N62 115(2) . . ?
C88B C87 N62 117(2) . . ?
N63 C88A C89 116(3) . . ?
C87 C88A N63 116(3) . . ?
C87 C88A C89 112(4) . . ?
C87 C88B N63 110(3) . . ?
C87 C88B C89 115(3) . . ?
C89 C88B N63 110(3) . . ?
C93A C94A N68 96(2) . . ?
N69 C93A C94A 120(3) . . ?
N69 C93A C95A 106(2) . . ?
C95A C93A C94A 111(3) . . ?
C95B C93B N68 102(2) . . ?
C95B C93B C94B 120(4) . . ?
C94B C93B N68 109(3) . . ?
N69 C94B C93B 98(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.259 -0.037 0.114 248.6 84.7 ?
2 0.241 0.037 0.614 248.6 70.8 ?
3 -0.241 0.537 0.886 248.6 72.5 ?
4 -0.259 0.463 0.386 248.6 82.7 ?

_olex2_date_sample_data_collection 2019-07-18
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.997
_oxdiff_exptl_absorpt_empirical_full_min 0.695
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.547(12)
2 0.453(12)

####################################################################### 
# 
# 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_hchain
_database_code_depnum_ccdc_archive 'CCDC 1948679'
loop_
_audit_author_name
_audit_author_address
'Sa-Sa Wang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        orthorhombic
_chemical_formula_moiety         'C17 H38 N6 Ni6 O43 P W9, C6 H20 N4 Ni, H2 O'
_chemical_formula_sum            'C23 H58 N10 Ni7 O43 P W9'
_chemical_formula_weight         3259.38
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O H P W Ni'
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'

_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.
;
_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'
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                   13.4578(4)
_cell_length_b                   14.1507(6)
_cell_length_c                   36.0116(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6858.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22544
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.0400
_cell_measurement_theta_min      3.4570
_shelx_estimated_absorpt_T_max   0.281
_shelx_estimated_absorpt_T_min   0.132
_exptl_absorpt_coefficient_mu    17.013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5948
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            62795
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         3.302
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  89.00   0.60    8.25    --   11.43  77.00-180.00  185
  2  ω     73.00 100.00   0.60    8.25    --   11.43 178.00-150.00   45
  3  ω    -11.00  57.40   0.60    8.25    --   11.43  19.00 150.00  114
  4  ω    -23.00   4.00   0.60    8.25    --   11.43 -38.00   0.00   45
  5  ω    -31.00  43.40   0.60    8.25    --   11.43 -77.00  30.00  124
  6  ω    -81.00  -9.00   0.60    8.25    --  -12.22 -57.00 -90.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0371005000
_diffrn_orient_matrix_UB_12      0.0350206000
_diffrn_orient_matrix_UB_13      0.0025872000
_diffrn_orient_matrix_UB_21      -0.0267155000
_diffrn_orient_matrix_UB_22      0.0311057000
_diffrn_orient_matrix_UB_23      -0.0117064000
_diffrn_orient_matrix_UB_31      -0.0262469000
_diffrn_orient_matrix_UB_32      0.0178108000
_diffrn_orient_matrix_UB_33      0.0155941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13681
_reflns_number_total             15049
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.242
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.479(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         15049
_refine_ls_number_restraints     705
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+42.6613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.521(11)
 0.479(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H)
  groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Restrained distances
 C89B-N23
 1.5 with sigma of 0.02
 C89B-C88
 1.5 with sigma of 0.02
 C90A-C89B
 1.5 with sigma of 0.02
 C91A-C92A
 1.5 with sigma of 0.02
 C93A-C92A
 1.5 with sigma of 0.02
 C93A-C91A
 2.3 with sigma of 0.02
 C92B-C91B
 1.5 with sigma of 0.02
 C93B-C92B
 1.5 with sigma of 0.02
 C93B-C91B
 2.3 with sigma of 0.02
 C83-C82
 1.5 with sigma of 0.02
 C83-C84
 1.5 with sigma of 0.02
 C79-C80
 1.5 with sigma of 0.02
 C88-N24
 1.5 with sigma of 0.02
 N22-C83 = C83-C82 = C83-C84
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C90A \\sim C89A \\sim N23: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C72 \\sim C71 \\sim C73 \\sim C82 \\sim C84 \\sim C83 \\sim C79 \\sim C86A
\\sim C75 \\sim C77 \\sim C74 \\sim C81 \\sim C80 \\sim C78 \\sim C76 \\sim
C90A \\sim C88 \\sim C89B \\sim C90B \\sim C89A \\sim C86B \\sim C85B \\sim
C85A \\sim C91A \\sim C92A \\sim C93A \\sim C92B \\sim C93B \\sim C91B \\sim
C87A \\sim C87B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C82 \\sim N21 \\sim C83: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Ni7 \\sim N25 \\sim N26 \\sim N23 \\sim N24: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Ni16 \\sim N21 \\sim N22 \\sim O53 \\sim O65 \\sim O62 \\sim O68: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O61) \\sim Ueq, Uanis(O38) \\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(O56)
\\sim Ueq, Uanis(O47) \\sim Ueq, Uanis(O57) \\sim Ueq, Uanis(O50) \\sim Ueq,
Uanis(O62) \\sim Ueq, Uanis(O67) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C85A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O53) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C86B) \\sim Ueq, Uanis(C85B) \\sim Ueq, Uanis(N20) \\sim Ueq, Uanis(C90B)
\\sim Ueq, Uanis(C89A) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C73) \\sim Ueq,
Uanis(C74) \\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C93A) \\sim Ueq, Uanis(C91B)
\\sim Ueq, Uanis(C92B) \\sim Ueq, Uanis(C91A) \\sim Ueq, Uanis(C93B) \\sim Ueq,
Uanis(C83) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C86A) \\sim Ueq, Uanis(C86A) \\sim Ueq, Uanis(C90A) \\sim Ueq,
Uanis(C89B) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C87A)
\\sim Ueq, Uanis(C87B) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Rigid body (RIGU) restrains
 N22, N21, C82, C83, C84
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N18, N17, C79, C80, C81
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H20C)=Sof(H20D)=Sof(H23C)=Sof(H23D)=Sof(H19C)=Sof(H19D)=Sof(H88C)=
 Sof(H88D)=Sof(C90B)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C89A)=Sof(H89A)=
 Sof(C86B)=Sof(H86B)=Sof(C85B)=Sof(H85A)=Sof(H85B)=Sof(C87B)=Sof(H87D)=
 Sof(H87E)=Sof(H87F)=1-FVAR(1)
 Sof(H20A)=Sof(H20B)=Sof(H23A)=Sof(H23B)=Sof(H19A)=Sof(H19B)=Sof(C86A)=
 Sof(H86A)=Sof(C90A)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(H88A)=Sof(H88B)=
 Sof(C89B)=Sof(H89B)=Sof(C85A)=Sof(H85C)=Sof(H85D)=Sof(C87A)=Sof(H87A)=
 Sof(H87B)=Sof(H87C)=FVAR(1)
 Sof(H26C)=Sof(H26D)=Sof(H25C)=Sof(H25D)=Sof(C92B)=Sof(H92B)=Sof(C93B)=
 Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(C91B)=Sof(H91C)=Sof(H91D)=1-FVAR(2)
 Sof(H26A)=Sof(H26B)=Sof(H25A)=Sof(H25B)=Sof(C91A)=Sof(H91A)=Sof(H91B)=
 Sof(C92A)=Sof(H92A)=Sof(C93A)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(2)
7.a Free rotating group:
 O1(H1A,H1B)
7.b Rotating group:
 O59(H59A,H59B), O55(H55A,H55B)
7.c Ternary CH refined with riding coordinates:
 C83(H83), C86A(H86A), C80(H80), C89B(H89B), C89A(H89A), C86B(H86B),
 C92A(H92A), C92B(H92B)
7.d Secondary CH2 refined with riding coordinates:
 N22(H22A,H22B), N21(H21A,H21B), N17(H17A,H17B), N20(H20C,H20D), N20(H20A,
 H20B), N18(H18A,H18B), N23(H23A,H23B), N23(H23C,H23D), N24(H24A,H24B),
 N19(H19A,H19B), N19(H19C,H19D), N26(H26A,H26B), N26(H26C,H26D), C82(H82A,H82B),
  N25(H25A,H25B), N25(H25C,H25D), C79(H79A,H79B), C88(H88A,H88B), C88(H88C,
 H88D), C85B(H85A,H85B), C85A(H85C,H85D), C91A(H91A,H91B), C91B(H91C,H91D)
7.e Aromatic/amide H refined with riding coordinates:
 C73(H73), C75(H75), C77(H77), C74(H74)
7.f Idealised Me refined as rotating group:
 C84(H84A,H84B,H84C), C81(H81A,H81B,H81C), C90A(H90A,H90B,H90C), C90B(H90D,
 H90E,H90F), C93A(H93A,H93B,H93C), C93B(H93D,H93E,H93F), C87A(H87A,H87B,H87C),
 C87B(H87D,H87E,H87F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W5 W 0.45705(5) 0.22267(5) 0.29672(2) 0.01637(13) Uani 1 1 d . . . . .
W6 W 0.70963(5) 0.23550(5) 0.28694(2) 0.01819(14) Uani 1 1 d . . . . .
W7 W 0.85741(4) 0.36393(5) 0.35627(2) 0.02003(15) Uani 1 1 d . . . . .
W10 W 0.33384(4) 0.33636(5) 0.37634(2) 0.01958(14) Uani 1 1 d . . . . .
W4 W 0.60750(5) 0.09765(5) 0.35655(2) 0.02189(15) Uani 1 1 d . . . . .
W2 W 0.48350(5) 0.21465(6) 0.43679(2) 0.02557(17) Uani 1 1 d . . . . .
W8 W 0.74340(5) 0.47342(6) 0.42896(2) 0.02479(16) Uani 1 1 d . . . . .
W3 W 0.75638(5) 0.22887(6) 0.42601(2) 0.02572(16) Uani 1 1 d . . . . .
W9 W 0.47103(5) 0.45860(6) 0.43952(2) 0.02567(17) Uani 1 1 d . . . . .
Ni15 Ni 0.56893(13) 0.44639(15) 0.27873(5) 0.0152(4) Uani 1 1 d . . . . .
Ni13 Ni 0.45793(14) 0.54426(15) 0.34543(5) 0.0184(4) Uani 1 1 d . . . . .
Ni12 Ni 0.68959(14) 0.55753(16) 0.33884(5) 0.0186(4) Uani 1 1 d . . . . .
Ni16 Ni 0.33812(14) 0.44284(15) 0.28891(5) 0.0178(4) Uani 1 1 d . U . . .
Ni14 Ni 0.79833(15) 0.47915(15) 0.27384(5) 0.0189(4) Uani 1 1 d . . . . .
Ni11 Ni 0.57941(16) 0.66230(18) 0.40128(6) 0.0275(5) Uani 1 1 d . . . . .
Ni7 Ni 0.61382(16) 0.2256(2) 0.53902(6) 0.0305(5) Uani 1 1 d . U . . .
P1 P 0.5939(3) 0.3526(3) 0.36275(10) 0.0125(7) Uani 1 1 d . . . . .
O51 O 0.3784(7) 0.2479(7) 0.3392(3) 0.016(2) Uani 1 1 d . . . . .
O36 O 0.5196(7) 0.1378(9) 0.3947(3) 0.023(3) Uani 1 1 d . . . . .
O34 O 0.5004(8) 0.1044(8) 0.3231(3) 0.020(2) Uani 1 1 d . . . . .
O31 O 0.8067(8) 0.2678(8) 0.3236(3) 0.019(2) Uani 1 1 d . . . . .
O70 O 0.7950(7) 0.4558(8) 0.3300(3) 0.018(2) Uani 1 1 d . . . . .
O40 O 0.5779(8) 0.2006(7) 0.2685(3) 0.017(2) Uani 1 1 d . . . . .
O69 O 0.5810(7) 0.4437(8) 0.3397(3) 0.016(2) Uani 1 1 d . . . . .
O47 O 0.8625(7) 0.2628(8) 0.3946(3) 0.019(2) Uani 1 1 d . U . . .
O43 O 0.8564(8) 0.4464(9) 0.3996(3) 0.023(3) Uani 1 1 d . . . . .
O35 O 0.7095(8) 0.1454(8) 0.3884(3) 0.022(2) Uani 1 1 d . U . . .
O32 O 0.6960(8) 0.1176(8) 0.3166(3) 0.020(2) Uani 1 1 d . . . . .
O67 O 0.6950(8) 0.5568(8) 0.3957(3) 0.022(2) Uani 1 1 d . U . . .
O42 O 0.6910(8) 0.3544(8) 0.3844(3) 0.020(2) Uani 1 1 d . . . . .
O37 O 0.7698(8) 0.3476(9) 0.4509(3) 0.023(3) Uani 1 1 d . . . . .
O68 O 0.4589(7) 0.3463(8) 0.2833(3) 0.0175(19) Uani 1 1 d . U . . .
O61 O 0.6889(7) 0.3581(7) 0.2741(2) 0.014(2) Uani 1 1 d . U . . .
O49 O 0.4830(8) 0.5452(9) 0.4026(3) 0.022(3) Uani 1 1 d . . . . .
O44 O 0.3606(8) 0.2334(8) 0.4125(3) 0.021(2) Uani 1 1 d . . . . .
O38 O 0.6232(8) 0.2221(9) 0.4442(3) 0.025(3) Uani 1 1 d . U . . .
O63 O 0.5078(8) 0.3422(9) 0.3911(3) 0.025(3) Uani 1 1 d . . . . .
O41 O 0.5924(7) 0.2656(8) 0.3366(2) 0.020(2) Uani 1 1 d . . . . .
O48 O 0.6107(8) 0.4530(10) 0.4475(3) 0.027(3) Uani 1 1 d . . . . .
O62 O 0.4547(7) 0.5327(8) 0.2891(3) 0.0171(19) Uani 1 1 d . U . . .
O66 O 0.5687(7) 0.6393(8) 0.3466(3) 0.022(3) Uani 1 1 d . . . . .
O54 O 0.3338(8) 0.6300(8) 0.3462(3) 0.023(2) Uani 1 1 d . . . . .
O65 O 0.3661(8) 0.4308(8) 0.3449(3) 0.021(2) Uani 1 1 d . U . . .
O45 O 0.4667(8) 0.3296(9) 0.4616(3) 0.025(3) Uani 1 1 d . . . . .
O60 O 0.6721(7) 0.5459(8) 0.2839(3) 0.018(2) Uani 1 1 d . . . . .
O29 O 0.7859(8) 0.1939(8) 0.2523(3) 0.024(3) Uani 1 1 d . . . . .
O52 O 0.3688(8) 0.1766(8) 0.2678(3) 0.024(3) Uani 1 1 d . . . . .
O46 O 0.4310(10) 0.5247(10) 0.4768(3) 0.040(4) Uani 1 1 d . . . . .
O64 O 0.3435(8) 0.4164(9) 0.4189(3) 0.027(3) Uani 1 1 d . . . . .
O59 O 0.5616(8) 0.4536(8) 0.2211(3) 0.023(3) Uani 1 1 d . . . . .
H59A H 0.503852 0.485710 0.211835 0.035 Uiso 1 1 d GR . . . .
H59B H 0.551330 0.394175 0.208348 0.035 Uiso 1 1 d GR . . . .
O53 O 0.2420(8) 0.5457(8) 0.3051(3) 0.021(2) Uani 1 1 d . U . . .
O57 O 0.8030(8) 0.6526(8) 0.3367(3) 0.021(2) Uani 1 1 d . U . . .
O27 O 0.8149(8) 0.1535(11) 0.4567(3) 0.035(3) Uani 1 1 d . . . . .
O30 O 0.9798(8) 0.3698(9) 0.3424(3) 0.027(3) Uani 1 1 d . . . . .
O50 O 0.2057(8) 0.3257(8) 0.3719(3) 0.022(2) Uani 1 1 d . U . . .
O28 O 0.6133(8) -0.0215(9) 0.3631(3) 0.029(3) Uani 1 1 d . . . . .
N22 N 0.3136(10) 0.4496(10) 0.2322(4) 0.024(2) Uani 1 1 d D U . . .
H22A H 0.309338 0.509574 0.224940 0.029 Uiso 1 1 calc R . . . .
H22B H 0.363721 0.422533 0.220060 0.029 Uiso 1 1 calc R . . . .
N21 N 0.2198(10) 0.3507(11) 0.2881(4) 0.028(2) Uani 1 1 d . U . . .
H21A H 0.238908 0.295748 0.297807 0.033 Uiso 1 1 calc R . . . .
H21B H 0.171556 0.373735 0.302423 0.033 Uiso 1 1 calc R . . . .
N17 N 0.5996(13) 0.6838(13) 0.4578(4) 0.045(4) Uani 1 1 d . U . . .
H17A H 0.541340 0.689565 0.469191 0.054 Uiso 1 1 calc R . . . .
H17B H 0.632576 0.635623 0.467796 0.054 Uiso 1 1 calc R . . . .
O39 O 0.4468(9) 0.1353(11) 0.4700(3) 0.040(4) Uani 1 1 d . . . . .
O56 O 0.7907(9) 0.5428(11) 0.4635(3) 0.036(3) Uani 1 1 d . U . . .
O58 O 0.8900(8) 0.5949(8) 0.2888(3) 0.023(2) Uani 1 1 d . . . . .
N20 N 0.9196(10) 0.3958(11) 0.2605(4) 0.029(3) Uani 1 1 d . U . . .
H20C H 0.975630 0.426054 0.266027 0.035 Uiso 0.43(2) 1 calc R . P A 2
H20D H 0.917769 0.342248 0.273410 0.035 Uiso 0.43(2) 1 calc R . P A 2
H20A H 0.969519 0.409888 0.275705 0.035 Uiso 0.57(2) 1 calc R . P A 1
H20B H 0.903779 0.335442 0.264097 0.035 Uiso 0.57(2) 1 calc R . P A 1
N18 N 0.6818(11) 0.7690(11) 0.3940(4) 0.034(3) Uani 1 1 d . U . . .
H18A H 0.728480 0.751151 0.377962 0.041 Uiso 1 1 calc R . . . .
H18B H 0.652113 0.820559 0.385134 0.041 Uiso 1 1 calc R . . . .
C72 C 0.9779(11) 0.6587(13) 0.3402(4) 0.024(3) Uani 1 1 d . U . . .
O55 O 0.4481(11) 0.7453(12) 0.4009(4) 0.051(4) Uani 1 1 d . . . . .
H55A H 0.457928 0.799731 0.412321 0.077 Uiso 1 1 d GR . . . .
H55B H 0.400670 0.719005 0.414349 0.077 Uiso 1 1 d GR . . . .
N23 N 0.5316(12) 0.3267(13) 0.5544(4) 0.045(3) Uani 1 1 d D U . . .
H23A H 0.494013 0.345567 0.535440 0.054 Uiso 0.57(2) 1 calc R . P A 1
H23B H 0.491624 0.307333 0.572525 0.054 Uiso 0.57(2) 1 calc R . P A 1
H23C H 0.471606 0.322707 0.544104 0.054 Uiso 0.43(2) 1 calc R . P A 2
H23D H 0.525258 0.327882 0.578968 0.054 Uiso 0.43(2) 1 calc R . P A 2
N24 N 0.7131(11) 0.3169(12) 0.5308(4) 0.039(3) Uani 1 1 d D U . . .
H24A H 0.766519 0.302149 0.544192 0.047 Uiso 1 1 calc R . . . .
H24B H 0.730411 0.316056 0.506986 0.047 Uiso 1 1 calc R . . . .
N19 N 0.7939(11) 0.5018(12) 0.2174(4) 0.033(4) Uani 1 1 d . . . . .
H19A H 0.736369 0.480741 0.208428 0.040 Uiso 0.57(2) 1 calc R . P A 1
H19B H 0.797401 0.563550 0.212886 0.040 Uiso 0.57(2) 1 calc R . P A 1
H19C H 0.731999 0.510857 0.209432 0.040 Uiso 0.43(2) 1 calc R . P A 2
H19D H 0.831338 0.550852 0.210814 0.040 Uiso 0.43(2) 1 calc R . P A 2
N26 N 0.6981(11) 0.1238(12) 0.5249(4) 0.036(3) Uani 1 1 d . U . . .
H26A H 0.731624 0.141650 0.504828 0.044 Uiso 0.51(3) 1 calc R . P B 1
H26B H 0.742369 0.115509 0.543022 0.044 Uiso 0.51(3) 1 calc R . P B 1
H26C H 0.726795 0.134811 0.503101 0.044 Uiso 0.49(3) 1 calc R . P B 2
H26D H 0.745023 0.113719 0.541913 0.044 Uiso 0.49(3) 1 calc R . P B 2
C71 C 0.8817(11) 0.6352(12) 0.3213(4) 0.021(3) Uani 1 1 d . U . . .
C73 C 0.9789(14) 0.7075(14) 0.3729(5) 0.036(4) Uani 1 1 d . U . . .
H73 H 0.918551 0.726923 0.382860 0.043 Uiso 1 1 calc R . . . .
C82 C 0.1806(16) 0.3343(16) 0.2512(5) 0.048(4) Uani 1 1 d D U . . .
H82A H 0.108849 0.340367 0.251735 0.057 Uiso 1 1 calc R . . . .
H82B H 0.196378 0.270218 0.243600 0.057 Uiso 1 1 calc R . . . .
N25 N 0.5146(12) 0.1307(13) 0.5467(4) 0.043(3) Uani 1 1 d . U . . .
H25A H 0.491425 0.134719 0.569845 0.052 Uiso 0.51(3) 1 calc R . P B 1
H25B H 0.464109 0.140193 0.531205 0.052 Uiso 0.51(3) 1 calc R . P B 1
H25C H 0.475414 0.147390 0.565559 0.052 Uiso 0.49(3) 1 calc R . P B 2
H25D H 0.477152 0.125146 0.526485 0.052 Uiso 0.49(3) 1 calc R . P B 2
C84 C 0.1906(17) 0.3936(16) 0.1846(4) 0.044(5) Uani 1 1 d D U . . .
H84A H 0.202787 0.452936 0.172513 0.066 Uiso 1 1 calc GR . . . .
H84B H 0.121145 0.378752 0.183212 0.066 Uiso 1 1 calc GR . . . .
H84C H 0.228322 0.344846 0.172567 0.066 Uiso 1 1 calc GR . . . .
C83 C 0.2209(14) 0.4002(15) 0.2239(4) 0.044(3) Uani 1 1 d D U . . .
H83 H 0.176808 0.452911 0.230225 0.053 Uiso 1 1 calc R . . . .
C79 C 0.6560(19) 0.770(2) 0.4610(6) 0.065(5) Uani 1 1 d D U . . .
H79A H 0.692715 0.767479 0.484128 0.078 Uiso 1 1 calc R . . . .
H79B H 0.609862 0.822005 0.462524 0.078 Uiso 1 1 calc R . . . .
C86A C 0.873(3) 0.455(3) 0.1992(9) 0.043(6) Uani 0.57(2) 1 d . U P A 1
H86A H 0.911832 0.513710 0.197008 0.052 Uiso 0.57(2) 1 calc R . P A 1
C75 C 1.1559(15) 0.6969(14) 0.3788(5) 0.038(4) Uani 1 1 d . U . . .
H75 H 1.214517 0.709085 0.391666 0.045 Uiso 1 1 calc R . . . .
C77 C 1.0691(12) 0.6246(12) 0.3277(4) 0.022(3) Uani 1 1 d . U . . .
H77 H 1.070317 0.587024 0.306477 0.026 Uiso 1 1 calc R . . . .
C74 C 1.0667(14) 0.7301(16) 0.3922(5) 0.043(4) Uani 1 1 d . U . . .
H74 H 1.064367 0.766734 0.413604 0.051 Uiso 1 1 calc R . . . .
C81 C 0.784(2) 0.884(2) 0.4309(8) 0.075(7) Uani 1 1 d . U . . .
H81A H 0.817693 0.891942 0.407629 0.112 Uiso 1 1 calc GR . . . .
H81B H 0.831910 0.883694 0.450714 0.112 Uiso 1 1 calc GR . . . .
H81C H 0.738255 0.935169 0.434560 0.112 Uiso 1 1 calc GR . . . .
C80 C 0.7265(18) 0.789(2) 0.4308(6) 0.065(5) Uani 1 1 d D U . . .
H80 H 0.778166 0.740680 0.433642 0.078 Uiso 1 1 calc R . . . .
C78 C 0.2526(11) 0.6038(11) 0.3308(4) 0.016(3) Uani 1 1 d . U . . .
C76 C 1.1581(13) 0.6443(13) 0.3454(5) 0.029(3) Uani 1 1 d . U . . .
C90A C 0.550(3) 0.510(4) 0.5606(12) 0.059(8) Uani 0.57(2) 1 d D U P A 2
H90A H 0.484573 0.524560 0.551261 0.088 Uiso 0.57(2) 1 calc GR . P A 2
H90B H 0.592579 0.563422 0.556985 0.088 Uiso 0.57(2) 1 calc GR . P A 2
H90C H 0.545483 0.495664 0.586589 0.088 Uiso 0.57(2) 1 calc GR . P A 2
C88 C 0.6798(18) 0.4138(16) 0.5409(6) 0.059(5) Uani 1 1 d D U . . .
H88A H 0.660255 0.448189 0.518812 0.071 Uiso 0.57(2) 1 calc R . P A 1
H88B H 0.733533 0.447965 0.552861 0.071 Uiso 0.57(2) 1 calc R . P A 1
H88C H 0.701153 0.427965 0.566057 0.071 Uiso 0.43(2) 1 calc R . P A 2
H88D H 0.710921 0.459127 0.524414 0.071 Uiso 0.43(2) 1 calc R . P A 2
C89B C 0.592(2) 0.405(3) 0.5674(10) 0.053(6) Uani 0.57(2) 1 d D U P A 1
H89B H 0.617248 0.389242 0.592112 0.064 Uiso 0.57(2) 1 calc R . P A 1
C90B C 0.516(5) 0.481(5) 0.5715(17) 0.057(9) Uani 0.43(2) 1 d . U P A 1
H90D H 0.475590 0.483121 0.549510 0.086 Uiso 0.43(2) 1 calc GR . P A 1
H90E H 0.548269 0.540255 0.575071 0.086 Uiso 0.43(2) 1 calc GR . P A 1
H90F H 0.474538 0.466963 0.592575 0.086 Uiso 0.43(2) 1 calc GR . P A 1
C89A C 0.593(4) 0.422(4) 0.5390(16) 0.056(6) Uani 0.43(2) 1 d . U P A 2
H89A H 0.576057 0.429790 0.512729 0.067 Uiso 0.43(2) 1 calc R . P A 2
C86B C 0.841(4) 0.399(4) 0.2015(13) 0.045(6) Uani 0.43(2) 1 d . U P A 2
H86B H 0.790928 0.352008 0.208280 0.054 Uiso 0.43(2) 1 calc R . P A 2
C85B C 0.916(4) 0.375(4) 0.2194(13) 0.044(6) Uani 0.43(2) 1 d . U P A 2
H85A H 0.973414 0.404234 0.207949 0.053 Uiso 0.43(2) 1 calc R . P A 2
H85B H 0.923858 0.306839 0.216319 0.053 Uiso 0.43(2) 1 calc R . P A 2
C85A C 0.951(3) 0.407(3) 0.2238(10) 0.046(6) Uani 0.57(2) 1 d . U P A 1
H85C H 0.967342 0.346064 0.213401 0.055 Uiso 0.57(2) 1 calc R . P A 1
H85D H 1.011535 0.445221 0.223610 0.055 Uiso 0.57(2) 1 calc R . P A 1
C91A C 0.649(4) 0.024(4) 0.5163(11) 0.057(7) Uani 0.51(3) 1 d D U P B 1
H91A H 0.631690 0.016989 0.490252 0.068 Uiso 0.51(3) 1 calc R . P B 1
H91B H 0.691627 -0.028345 0.523693 0.068 Uiso 0.51(3) 1 calc R . P B 1
C92A C 0.559(3) 0.030(4) 0.5401(11) 0.056(7) Uani 0.51(3) 1 d D U P B 1
H92A H 0.508067 -0.014120 0.532009 0.068 Uiso 0.51(3) 1 calc R . P B 1
C93A C 0.600(3) 0.003(4) 0.5776(9) 0.060(10) Uani 0.51(3) 1 d D U P B 1
H93A H 0.662453 0.034147 0.581581 0.090 Uiso 0.51(3) 1 calc GR . P B 1
H93B H 0.608939 -0.063973 0.578659 0.090 Uiso 0.51(3) 1 calc GR . P B 1
H93C H 0.553822 0.022296 0.596593 0.090 Uiso 0.51(3) 1 calc GR . P B 1
C92B C 0.628(4) 0.042(4) 0.5227(13) 0.056(7) Uani 0.49(3) 1 d D U P B 2
H92B H 0.594639 0.036075 0.498523 0.067 Uiso 0.49(3) 1 calc R . P B 2
C93B C 0.687(3) -0.044(3) 0.5329(13) 0.058(10) Uani 0.49(3) 1 d D U P B 2
H93D H 0.750602 -0.040894 0.520825 0.088 Uiso 0.49(3) 1 calc GR . P B 2
H93E H 0.652388 -0.099451 0.525126 0.088 Uiso 0.49(3) 1 calc GR . P B 2
H93F H 0.696390 -0.045141 0.559320 0.088 Uiso 0.49(3) 1 calc GR . P B 2
C91B C 0.558(3) 0.050(4) 0.5541(13) 0.055(7) Uani 0.49(3) 1 d D U P B 2
H91C H 0.510113 -0.001984 0.554289 0.066 Uiso 0.49(3) 1 calc R . P B 2
H91D H 0.592281 0.051306 0.577760 0.066 Uiso 0.49(3) 1 calc R . P B 2
C87A C 0.878(3) 0.437(3) 0.1615(10) 0.049(8) Uani 0.57(2) 1 d . U P A 1
H87A H 0.938528 0.462460 0.151654 0.074 Uiso 0.57(2) 1 calc GR . P A 1
H87B H 0.822292 0.466423 0.149250 0.074 Uiso 0.57(2) 1 calc GR . P A 1
H87C H 0.875831 0.370241 0.157395 0.074 Uiso 0.57(2) 1 calc GR . P A 1
C87B C 0.831(5) 0.408(5) 0.1532(15) 0.055(9) Uani 0.43(2) 1 d . U P A 2
H87D H 0.859318 0.466759 0.145080 0.083 Uiso 0.43(2) 1 calc GR . P A 2
H87E H 0.761690 0.406405 0.146312 0.083 Uiso 0.43(2) 1 calc GR . P A 2
H87F H 0.864920 0.356440 0.141692 0.083 Uiso 0.43(2) 1 calc GR . P A 2
O1 O 0.5512(11) 0.2755(10) 0.1964(4) 0.042(3) Uani 1 1 d . . . . .
H1A H 0.567645 0.252110 0.175569 0.063 Uiso 1 1 d G . . . .
H1B H 0.575287 0.237477 0.212318 0.063 Uiso 1 1 d G . . . .


_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
W5 O51 1.894(10) . ?
W5 O34 2.011(11) . ?
W5 O40 1.943(10) . ?
W5 O68 1.815(11) . ?
W5 O41 2.397(10) . ?
W5 O52 1.708(10) . ?
W6 O31 1.912(10) . ?
W6 O40 1.956(10) . ?
W6 O32 1.990(11) . ?
W6 O61 1.816(10) . ?
W6 O41 2.422(9) . ?
W6 O29 1.719(11) . ?
W7 O31 1.924(11) . ?
W7 O70 1.814(11) . ?
W7 O47 1.990(10) . ?
W7 O43 1.949(11) . ?
W7 O42 2.460(10) . ?
W7 O30 1.723(10) . ?
W10 O51 1.928(10) . ?
W10 O44 1.988(11) . ?
W10 O63 2.403(11) . ?
W10 O65 1.805(11) . ?
W10 O64 1.911(11) . ?
W10 O50 1.739(11) . ?
W4 O36 1.900(10) . ?
W4 O34 1.881(10) . ?
W4 O35 1.911(11) . ?
W4 O32 1.888(10) . ?
W4 O41 2.492(12) . ?
W4 O28 1.704(12) . ?
W2 O36 1.927(11) . ?
W2 O44 1.889(10) . ?
W2 O38 1.902(10) . ?
W2 O63 2.463(12) . ?
W2 O45 1.869(12) . ?
W2 O39 1.713(12) . ?
W8 O43 1.891(10) . ?
W8 O67 1.804(11) . ?
W8 O42 2.432(11) . ?
W8 O37 1.981(12) . ?
W8 O48 1.929(10) . ?
W8 O56 1.707(12) . ?
W3 O47 1.884(10) . ?
W3 O35 1.906(11) . ?
W3 O42 2.485(10) . ?
W3 O37 1.913(12) . ?
W3 O38 1.910(11) . ?
W3 O27 1.725(12) . ?
W9 O49 1.816(11) . ?
W9 O63 2.448(12) . ?
W9 O48 1.903(11) . ?
W9 O45 1.992(12) . ?
W9 O46 1.722(12) . ?
W9 O64 1.963(11) . ?
Ni15 O69 2.201(10) . ?
Ni15 O68 2.056(11) . ?
Ni15 O61 2.049(10) . ?
Ni15 O62 1.998(10) . ?
Ni15 O60 1.986(11) . ?
Ni15 O59 2.080(11) . ?
Ni13 Ni16 2.967(3) . ?
Ni13 O69 2.193(10) . ?
Ni13 O49 2.085(10) . ?
Ni13 O62 2.036(10) . ?
Ni13 O66 2.008(11) . ?
Ni13 O54 2.064(11) . ?
Ni13 O65 2.027(11) . ?
Ni12 Ni14 2.975(3) . ?
Ni12 O70 2.046(11) . ?
Ni12 O69 2.175(10) . ?
Ni12 O67 2.047(10) . ?
Ni12 O66 2.016(11) . ?
Ni12 O60 2.000(10) . ?
Ni12 O57 2.036(11) . ?
Ni16 O68 2.133(10) . ?
Ni16 O62 2.020(11) . ?
Ni16 O65 2.058(10) . ?
Ni16 O53 2.033(11) . ?
Ni16 N22 2.072(13) . ?
Ni16 N21 2.058(14) . ?
Ni14 O70 2.050(10) . ?
Ni14 O61 2.259(10) . ?
Ni14 O60 1.977(10) . ?
Ni14 O58 2.120(11) . ?
Ni14 N20 2.070(14) . ?
Ni14 N19 2.059(13) . ?
Ni11 O67 2.165(12) . ?
Ni11 O49 2.105(12) . ?
Ni11 O66 2.002(10) . ?
Ni11 N17 2.074(14) . ?
Ni11 N18 2.061(15) . ?
Ni11 O55 2.122(14) . ?
Ni7 N23 1.891(18) . ?
Ni7 N24 1.882(16) . ?
Ni7 N26 1.903(16) . ?
Ni7 N25 1.914(18) . ?
P1 O69 1.544(12) . ?
P1 O42 1.522(10) . ?
P1 O63 1.552(11) . ?
P1 O41 1.550(11) . ?
O54 C78 1.280(18) . ?
O59 H59A 0.9597 . ?
O59 H59B 0.9676 . ?
O53 C78 1.245(18) . ?
O57 C71 1.221(18) . ?
N22 H22A 0.8900 . ?
N22 H22B 0.8900 . ?
N22 C83 1.460(18) . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 C82 1.45(2) . ?
N17 H17A 0.8900 . ?
N17 H17B 0.8900 . ?
N17 C79 1.44(3) . ?
O58 C71 1.304(18) . ?
N20 H20C 0.8900 . ?
N20 H20D 0.8900 . ?
N20 H20A 0.8900 . ?
N20 H20B 0.8900 . ?
N20 C85B 1.51(5) . ?
N20 C85A 1.40(4) . ?
N18 H18A 0.8900 . ?
N18 H18B 0.8900 . ?
N18 C80 1.48(3) . ?
C72 C71 1.50(2) . ?
C72 C73 1.36(2) . ?
C72 C77 1.40(2) . ?
O55 H55A 0.8832 . ?
O55 H55B 0.8835 . ?
N23 H23A 0.8900 . ?
N23 H23B 0.8900 . ?
N23 H23C 0.8900 . ?
N23 H23D 0.8900 . ?
N23 C89B 1.45(2) . ?
N23 C89A 1.67(6) . ?
N24 H24A 0.8900 . ?
N24 H24B 0.8900 . ?
N24 C88 1.49(2) . ?
N19 H19A 0.8900 . ?
N19 H19B 0.8900 . ?
N19 H19C 0.8900 . ?
N19 H19D 0.8900 . ?
N19 C86A 1.41(4) . ?
N19 C86B 1.69(6) . ?
N26 H26A 0.8900 . ?
N26 H26B 0.8900 . ?
N26 H26C 0.8900 . ?
N26 H26D 0.8900 . ?
N26 C91A 1.60(6) . ?
N26 C92B 1.50(6) . ?
C73 H73 0.9300 . ?
C73 C74 1.41(3) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.459(16) . ?
N25 H25A 0.8900 . ?
N25 H25B 0.8900 . ?
N25 H25C 0.8900 . ?
N25 H25D 0.8900 . ?
N25 C92A 1.56(5) . ?
N25 C91B 1.31(5) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C84 C83 1.474(15) . ?
C83 H83 0.9800 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.47(2) . ?
C86A H86A 0.9800 . ?
C86A C85A 1.54(5) . ?
C86A C87A 1.39(5) . ?
C75 H75 0.9300 . ?
C75 C74 1.38(3) . ?
C75 C76 1.42(2) . ?
C77 H77 0.9300 . ?
C77 C76 1.39(2) . ?
C74 H74 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 C80 1.55(3) . ?
C80 H80 0.9800 . ?
C78 C76 1.49(2) 1_455 ?
C90A H90A 0.9600 . ?
C90A H90B 0.9600 . ?
C90A H90C 0.9600 . ?
C90A C89A 1.58(7) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C88 H88D 0.9700 . ?
C88 C89B 1.53(2) . ?
C88 C89A 1.18(6) . ?
C89B H89B 0.9800 . ?
C89B C90B 1.49(7) . ?
C90B H90D 0.9600 . ?
C90B H90E 0.9600 . ?
C90B H90F 0.9600 . ?
C89A H89A 0.9800 . ?
C86B H86B 0.9800 . ?
C86B C85B 1.24(7) . ?
C86B C87B 1.75(7) . ?
C85B H85A 0.9700 . ?
C85B H85B 0.9700 . ?
C85A H85C 0.9700 . ?
C85A H85D 0.9700 . ?
C91A H91A 0.9700 . ?
C91A H91B 0.9700 . ?
C91A C92A 1.48(3) . ?
C92A H92A 0.9800 . ?
C92A C93A 1.51(3) . ?
C93A H93A 0.9600 . ?
C93A H93B 0.9600 . ?
C93A H93C 0.9600 . ?
C92B H92B 0.9800 . ?
C92B C93B 1.49(3) . ?
C92B C91B 1.48(3) . ?
C93B H93D 0.9600 . ?
C93B H93E 0.9600 . ?
C93B H93F 0.9600 . ?
C91B H91C 0.9700 . ?
C91B H91D 0.9700 . ?
C87A H87A 0.9600 . ?
C87A H87B 0.9600 . ?
C87A H87C 0.9600 . ?
C87B H87D 0.9600 . ?
C87B H87E 0.9600 . ?
C87B H87F 0.9600 . ?
O1 H1A 0.8495 . ?
O1 H1B 0.8499 . ?

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
O51 W5 O34 86.4(4) . . ?
O51 W5 O40 157.0(4) . . ?
O51 W5 O41 83.9(4) . . ?
O34 W5 O41 73.0(4) . . ?
O40 W5 O34 82.6(4) . . ?
O40 W5 O41 73.6(4) . . ?
O68 W5 O51 92.3(4) . . ?
O68 W5 O34 157.5(4) . . ?
O68 W5 O40 90.2(4) . . ?
O68 W5 O41 84.5(4) . . ?
O52 W5 O51 100.1(5) . . ?
O52 W5 O34 99.9(5) . . ?
O52 W5 O40 101.7(5) . . ?
O52 W5 O68 102.4(5) . . ?
O52 W5 O41 171.8(5) . . ?
O31 W6 O40 156.0(4) . . ?
O31 W6 O32 83.8(5) . . ?
O31 W6 O41 83.9(4) . . ?
O40 W6 O32 83.6(4) . . ?
O40 W6 O41 72.8(4) . . ?
O32 W6 O41 72.0(4) . . ?
O61 W6 O31 93.0(5) . . ?
O61 W6 O40 90.9(4) . . ?
O61 W6 O32 157.4(4) . . ?
O61 W6 O41 85.4(4) . . ?
O29 W6 O31 100.1(5) . . ?
O29 W6 O40 102.0(5) . . ?
O29 W6 O32 99.1(5) . . ?
O29 W6 O61 103.5(5) . . ?
O29 W6 O41 169.9(5) . . ?
O31 W7 O47 85.9(4) . . ?
O31 W7 O43 155.6(4) . . ?
O31 W7 O42 83.7(4) . . ?
O70 W7 O31 91.3(5) . . ?
O70 W7 O47 153.3(4) . . ?
O70 W7 O43 89.2(5) . . ?
O70 W7 O42 80.4(4) . . ?
O47 W7 O42 72.9(4) . . ?
O43 W7 O47 82.8(4) . . ?
O43 W7 O42 72.4(4) . . ?
O30 W7 O31 101.3(5) . . ?
O30 W7 O70 104.9(5) . . ?
O30 W7 O47 101.7(5) . . ?
O30 W7 O43 102.1(5) . . ?
O30 W7 O42 172.5(4) . . ?
O51 W10 O44 85.6(4) . . ?
O51 W10 O63 82.7(4) . . ?
O44 W10 O63 72.7(4) . . ?
O65 W10 O51 88.3(4) . . ?
O65 W10 O44 155.6(5) . . ?
O65 W10 O63 83.1(4) . . ?
O65 W10 O64 92.8(5) . . ?
O64 W10 O51 157.0(4) . . ?
O64 W10 O44 84.0(5) . . ?
O64 W10 O63 74.7(4) . . ?
O50 W10 O51 100.8(4) . . ?
O50 W10 O44 100.2(5) . . ?
O50 W10 O63 171.9(4) . . ?
O50 W10 O65 104.2(5) . . ?
O50 W10 O64 101.1(5) . . ?
O36 W4 O35 84.7(4) . . ?
O36 W4 O41 82.7(4) . . ?
O34 W4 O36 88.3(4) . . ?
O34 W4 O35 156.4(5) . . ?
O34 W4 O32 89.3(4) . . ?
O34 W4 O41 72.8(4) . . ?
O35 W4 O41 83.9(4) . . ?
O32 W4 O36 154.0(5) . . ?
O32 W4 O35 87.2(4) . . ?
O32 W4 O41 71.9(4) . . ?
O28 W4 O36 102.9(5) . . ?
O28 W4 O34 100.0(5) . . ?
O28 W4 O35 103.5(5) . . ?
O28 W4 O32 103.0(5) . . ?
O28 W4 O41 170.9(4) . . ?
O36 W2 O63 81.7(4) . . ?
O44 W2 O36 86.3(4) . . ?
O44 W2 O38 157.3(5) . . ?
O44 W2 O63 72.8(4) . . ?
O38 W2 O36 83.8(5) . . ?
O38 W2 O63 85.5(4) . . ?
O45 W2 O36 153.7(5) . . ?
O45 W2 O44 89.6(5) . . ?
O45 W2 O38 90.2(5) . . ?
O45 W2 O63 72.3(4) . . ?
O39 W2 O36 104.5(6) . . ?
O39 W2 O44 99.3(5) . . ?
O39 W2 O38 102.9(5) . . ?
O39 W2 O63 169.9(5) . . ?
O39 W2 O45 101.7(6) . . ?
O43 W8 O42 74.0(4) . . ?
O43 W8 O37 84.1(5) . . ?
O43 W8 O48 155.2(5) . . ?
O67 W8 O43 92.9(5) . . ?
O67 W8 O42 84.8(4) . . ?
O67 W8 O37 156.7(5) . . ?
O67 W8 O48 89.6(5) . . ?
O37 W8 O42 72.1(4) . . ?
O48 W8 O42 81.7(4) . . ?
O48 W8 O37 83.8(5) . . ?
O56 W8 O43 102.9(5) . . ?
O56 W8 O67 104.1(6) . . ?
O56 W8 O42 170.9(5) . . ?
O56 W8 O37 99.1(6) . . ?
O56 W8 O48 100.3(5) . . ?
O47 W3 O35 89.0(5) . . ?
O47 W3 O42 74.0(4) . . ?
O47 W3 O37 89.2(5) . . ?
O47 W3 O38 158.4(4) . . ?
O35 W3 O42 84.1(4) . . ?
O35 W3 O37 155.4(4) . . ?
O35 W3 O38 84.4(5) . . ?
O37 W3 O42 71.9(4) . . ?
O38 W3 O42 84.9(4) . . ?
O38 W3 O37 88.4(5) . . ?
O27 W3 O47 101.3(5) . . ?
O27 W3 O35 102.9(6) . . ?
O27 W3 O42 171.7(5) . . ?
O27 W3 O37 101.5(6) . . ?
O27 W3 O38 100.3(5) . . ?
O49 W9 O63 85.1(4) . . ?
O49 W9 O48 93.0(5) . . ?
O49 W9 O45 156.0(5) . . ?
O49 W9 O64 90.4(5) . . ?
O48 W9 O63 83.1(4) . . ?
O48 W9 O45 86.0(5) . . ?
O48 W9 O64 155.2(5) . . ?
O45 W9 O63 70.9(4) . . ?
O46 W9 O49 103.4(6) . . ?
O46 W9 O63 169.5(5) . . ?
O46 W9 O48 102.3(5) . . ?
O46 W9 O45 100.2(6) . . ?
O46 W9 O64 100.7(5) . . ?
O64 W9 O63 72.7(4) . . ?
O64 W9 O45 81.1(5) . . ?
O68 Ni15 O69 87.8(4) . . ?
O68 Ni15 O59 94.5(4) . . ?
O61 Ni15 O69 90.7(4) . . ?
O61 Ni15 O68 98.9(4) . . ?
O61 Ni15 O59 89.2(4) . . ?
O62 Ni15 O69 83.2(4) . . ?
O62 Ni15 O68 81.5(4) . . ?
O62 Ni15 O61 173.8(4) . . ?
O62 Ni15 O59 96.9(4) . . ?
O60 Ni15 O69 82.4(4) . . ?
O60 Ni15 O68 169.9(4) . . ?
O60 Ni15 O61 83.6(4) . . ?
O60 Ni15 O62 95.0(4) . . ?
O60 Ni15 O59 95.3(4) . . ?
O59 Ni15 O69 177.7(4) . . ?
O69 Ni13 Ni16 91.8(3) . . ?
O49 Ni13 Ni16 140.2(3) . . ?
O49 Ni13 O69 88.6(4) . . ?
O62 Ni13 Ni16 42.8(3) . . ?
O62 Ni13 O69 82.5(4) . . ?
O62 Ni13 O49 170.9(4) . . ?
O62 Ni13 O54 92.5(4) . . ?
O66 Ni13 Ni16 137.9(3) . . ?
O66 Ni13 O69 82.9(4) . . ?
O66 Ni13 O49 81.7(4) . . ?
O66 Ni13 O62 95.2(4) . . ?
O66 Ni13 O54 101.9(5) . . ?
O66 Ni13 O65 169.6(4) . . ?
O54 Ni13 Ni16 81.6(3) . . ?
O54 Ni13 O69 173.4(4) . . ?
O54 Ni13 O49 96.6(4) . . ?
O65 Ni13 Ni16 43.8(3) . . ?
O65 Ni13 O69 86.9(4) . . ?
O65 Ni13 O49 96.5(4) . . ?
O65 Ni13 O62 85.1(4) . . ?
O65 Ni13 O54 88.4(4) . . ?
O70 Ni12 Ni14 43.5(3) . . ?
O70 Ni12 O69 87.0(4) . . ?
O70 Ni12 O67 97.3(4) . . ?
O69 Ni12 Ni14 93.7(3) . . ?
O67 Ni12 Ni14 140.1(3) . . ?
O67 Ni12 O69 90.4(4) . . ?
O66 Ni12 Ni14 136.0(3) . . ?
O66 Ni12 O70 170.1(4) . . ?
O66 Ni12 O69 83.1(4) . . ?
O66 Ni12 O67 83.9(4) . . ?
O66 Ni12 O57 103.4(5) . . ?
O60 Ni12 Ni14 41.3(3) . . ?
O60 Ni12 O70 82.5(4) . . ?
O60 Ni12 O69 82.7(4) . . ?
O60 Ni12 O67 173.1(5) . . ?
O60 Ni12 O66 95.1(4) . . ?
O60 Ni12 O57 96.1(4) . . ?
O57 Ni12 Ni14 81.3(3) . . ?
O57 Ni12 O70 86.5(4) . . ?
O57 Ni12 O69 173.5(4) . . ?
O57 Ni12 O67 90.8(4) . . ?
O68 Ni16 Ni13 87.8(3) . . ?
O62 Ni16 Ni13 43.2(3) . . ?
O62 Ni16 O68 79.1(4) . . ?
O62 Ni16 O65 84.7(4) . . ?
O62 Ni16 O53 92.4(4) . . ?
O62 Ni16 N22 95.6(5) . . ?
O62 Ni16 N21 179.3(5) . . ?
O65 Ni16 Ni13 43.0(3) . . ?
O65 Ni16 O68 84.3(4) . . ?
O65 Ni16 N22 177.5(5) . . ?
O65 Ni16 N21 95.9(5) . . ?
O53 Ni16 Ni13 78.6(3) . . ?
O53 Ni16 O68 166.1(4) . . ?
O53 Ni16 O65 83.9(4) . . ?
O53 Ni16 N22 98.6(5) . . ?
O53 Ni16 N21 88.0(5) . . ?
N22 Ni16 Ni13 137.8(4) . . ?
N22 Ni16 O68 93.3(5) . . ?
N21 Ni16 Ni13 137.4(4) . . ?
N21 Ni16 O68 100.5(5) . . ?
N21 Ni16 N22 83.8(5) . . ?
O70 Ni14 Ni12 43.4(3) . . ?
O70 Ni14 O61 81.9(4) . . ?
O70 Ni14 O58 83.5(4) . . ?
O70 Ni14 N20 98.9(5) . . ?
O70 Ni14 N19 177.1(5) . . ?
O61 Ni14 Ni12 87.6(2) . . ?
O60 Ni14 Ni12 41.9(3) . . ?
O60 Ni14 O70 83.0(4) . . ?
O60 Ni14 O61 78.5(4) . . ?
O60 Ni14 O58 94.8(4) . . ?
O60 Ni14 N20 172.7(6) . . ?
O60 Ni14 N19 94.7(5) . . ?
O58 Ni14 Ni12 78.3(3) . . ?
O58 Ni14 O61 164.5(4) . . ?
N20 Ni14 Ni12 141.5(4) . . ?
N20 Ni14 O61 94.7(5) . . ?
N20 Ni14 O58 92.3(5) . . ?
N19 Ni14 Ni12 134.8(5) . . ?
N19 Ni14 O61 95.9(5) . . ?
N19 Ni14 O58 98.5(5) . . ?
N19 Ni14 N20 83.2(6) . . ?
O49 Ni11 O67 84.4(4) . . ?
O49 Ni11 O55 85.5(6) . . ?
O66 Ni11 O67 81.2(4) . . ?
O66 Ni11 O49 81.3(4) . . ?
O66 Ni11 N17 176.5(6) . . ?
O66 Ni11 N18 92.4(5) . . ?
O66 Ni11 O55 91.4(5) . . ?
N17 Ni11 O67 95.7(6) . . ?
N17 Ni11 O49 100.1(6) . . ?
N17 Ni11 O55 92.0(6) . . ?
N18 Ni11 O67 90.8(5) . . ?
N18 Ni11 O49 172.6(5) . . ?
N18 Ni11 N17 86.0(6) . . ?
N18 Ni11 O55 98.6(7) . . ?
O55 Ni11 O67 168.3(5) . . ?
N23 Ni7 N26 178.4(6) . . ?
N23 Ni7 N25 94.6(8) . . ?
N24 Ni7 N23 86.7(8) . . ?
N24 Ni7 N26 93.2(7) . . ?
N24 Ni7 N25 178.7(8) . . ?
N26 Ni7 N25 85.6(7) . . ?
O69 P1 O63 110.5(6) . . ?
O69 P1 O41 109.5(5) . . ?
O42 P1 O69 111.0(6) . . ?
O42 P1 O63 107.8(6) . . ?
O42 P1 O41 109.6(6) . . ?
O41 P1 O63 108.5(6) . . ?
W5 O51 W10 148.9(6) . . ?
W4 O36 W2 153.4(6) . . ?
W4 O34 W5 124.6(6) . . ?
W6 O31 W7 146.5(6) . . ?
W7 O70 Ni12 138.1(5) . . ?
W7 O70 Ni14 128.3(6) . . ?
Ni12 O70 Ni14 93.2(4) . . ?
W5 O40 W6 122.7(5) . . ?
Ni13 O69 Ni15 91.6(4) . . ?
Ni12 O69 Ni15 91.3(4) . . ?
Ni12 O69 Ni13 91.6(4) . . ?
P1 O69 Ni15 124.0(6) . . ?
P1 O69 Ni13 125.2(6) . . ?
P1 O69 Ni12 123.4(5) . . ?
W3 O47 W7 125.0(5) . . ?
W8 O43 W7 125.1(6) . . ?
W3 O35 W4 152.1(6) . . ?
W4 O32 W6 126.3(6) . . ?
W8 O67 Ni12 132.9(6) . . ?
W8 O67 Ni11 130.4(5) . . ?
Ni12 O67 Ni11 93.7(4) . . ?
W7 O42 W3 88.0(3) . . ?
W8 O42 W7 88.3(3) . . ?
W8 O42 W3 89.7(3) . . ?
P1 O42 W7 124.9(5) . . ?
P1 O42 W8 126.7(6) . . ?
P1 O42 W3 126.9(6) . . ?
W3 O37 W8 125.8(5) . . ?
W5 O68 Ni15 134.0(5) . . ?
W5 O68 Ni16 125.6(5) . . ?
Ni15 O68 Ni16 96.6(5) . . ?
W6 O61 Ni15 133.1(5) . . ?
W6 O61 Ni14 128.7(5) . . ?
Ni15 O61 Ni14 93.0(4) . . ?
W9 O49 Ni13 134.8(6) . . ?
W9 O49 Ni11 127.0(5) . . ?
Ni13 O49 Ni11 94.8(4) . . ?
W2 O44 W10 124.4(6) . . ?
W2 O38 W3 151.9(6) . . ?
W10 O63 W2 89.6(4) . . ?
W10 O63 W9 89.1(4) . . ?
W9 O63 W2 89.5(3) . . ?
P1 O63 W10 125.7(5) . . ?
P1 O63 W2 127.5(7) . . ?
P1 O63 W9 123.8(7) . . ?
W5 O41 W6 90.5(3) . . ?
W5 O41 W4 89.6(4) . . ?
W6 O41 W4 89.5(4) . . ?
P1 O41 W5 125.1(6) . . ?
P1 O41 W6 125.5(6) . . ?
P1 O41 W4 125.5(5) . . ?
W9 O48 W8 148.9(6) . . ?
Ni15 O62 Ni13 102.6(4) . . ?
Ni15 O62 Ni16 102.3(5) . . ?
Ni16 O62 Ni13 94.0(4) . . ?
Ni13 O66 Ni12 102.2(5) . . ?
Ni11 O66 Ni13 100.5(5) . . ?
Ni11 O66 Ni12 99.9(5) . . ?
C78 O54 Ni13 121.0(10) . . ?
W10 O65 Ni13 136.7(6) . . ?
W10 O65 Ni16 129.2(6) . . ?
Ni13 O65 Ni16 93.2(4) . . ?
W2 O45 W9 127.2(5) . . ?
Ni15 O60 Ni12 103.5(5) . . ?
Ni14 O60 Ni15 104.2(5) . . ?
Ni14 O60 Ni12 96.8(4) . . ?
W10 O64 W9 122.9(6) . . ?
Ni15 O59 H59A 114.1 . . ?
Ni15 O59 H59B 115.9 . . ?
H59A O59 H59B 97.6 . . ?
C78 O53 Ni16 127.8(10) . . ?
C71 O57 Ni12 122.2(11) . . ?
Ni16 N22 H22A 110.0 . . ?
Ni16 N22 H22B 110.0 . . ?
H22A N22 H22B 108.4 . . ?
C83 N22 Ni16 108.4(10) . . ?
C83 N22 H22A 110.0 . . ?
C83 N22 H22B 110.0 . . ?
Ni16 N21 H21A 108.9 . . ?
Ni16 N21 H21B 108.9 . . ?
H21A N21 H21B 107.7 . . ?
C82 N21 Ni16 113.2(11) . . ?
C82 N21 H21A 108.9 . . ?
C82 N21 H21B 108.9 . . ?
Ni11 N17 H17A 110.6 . . ?
Ni11 N17 H17B 110.6 . . ?
H17A N17 H17B 108.7 . . ?
C79 N17 Ni11 105.8(13) . . ?
C79 N17 H17A 110.6 . . ?
C79 N17 H17B 110.6 . . ?
C71 O58 Ni14 121.1(10) . . ?
Ni14 N20 H20C 110.0 . . ?
Ni14 N20 H20D 110.0 . . ?
Ni14 N20 H20A 108.9 . . ?
Ni14 N20 H20B 108.9 . . ?
H20C N20 H20D 108.4 . . ?
H20A N20 H20B 107.8 . . ?
C85B N20 Ni14 108(2) . . ?
C85B N20 H20C 110.0 . . ?
C85B N20 H20D 110.0 . . ?
C85A N20 Ni14 113.2(19) . . ?
C85A N20 H20A 108.9 . . ?
C85A N20 H20B 108.9 . . ?
Ni11 N18 H18A 110.3 . . ?
Ni11 N18 H18B 110.3 . . ?
H18A N18 H18B 108.5 . . ?
C80 N18 Ni11 107.3(12) . . ?
C80 N18 H18A 110.3 . . ?
C80 N18 H18B 110.3 . . ?
C73 C72 C71 120.9(15) . . ?
C73 C72 C77 116.5(15) . . ?
C77 C72 C71 122.3(15) . . ?
Ni11 O55 H55A 110.8 . . ?
Ni11 O55 H55B 111.4 . . ?
H55A O55 H55B 102.7 . . ?
Ni7 N23 H23A 109.6 . . ?
Ni7 N23 H23B 109.6 . . ?
Ni7 N23 H23C 111.2 . . ?
Ni7 N23 H23D 111.2 . . ?
H23A N23 H23B 108.1 . . ?
H23C N23 H23D 109.1 . . ?
C89B N23 Ni7 110.2(17) . . ?
C89B N23 H23A 109.6 . . ?
C89B N23 H23B 109.6 . . ?
C89A N23 Ni7 103(2) . . ?
C89A N23 H23C 111.2 . . ?
C89A N23 H23D 111.2 . . ?
Ni7 N24 H24A 109.1 . . ?
Ni7 N24 H24B 109.1 . . ?
H24A N24 H24B 107.9 . . ?
C88 N24 Ni7 112.4(13) . . ?
C88 N24 H24A 109.1 . . ?
C88 N24 H24B 109.1 . . ?
Ni14 N19 H19A 109.4 . . ?
Ni14 N19 H19B 109.4 . . ?
Ni14 N19 H19C 111.6 . . ?
Ni14 N19 H19D 111.6 . . ?
H19A N19 H19B 108.0 . . ?
H19C N19 H19D 109.4 . . ?
C86A N19 Ni14 111.3(17) . . ?
C86A N19 H19A 109.4 . . ?
C86A N19 H19B 109.4 . . ?
C86B N19 Ni14 100.9(18) . . ?
C86B N19 H19C 111.6 . . ?
C86B N19 H19D 111.6 . . ?
Ni7 N26 H26A 107.7 . . ?
Ni7 N26 H26B 107.7 . . ?
Ni7 N26 H26C 111.2 . . ?
Ni7 N26 H26D 111.2 . . ?
H26A N26 H26B 107.1 . . ?
H26C N26 H26D 109.1 . . ?
C91A N26 Ni7 118.5(19) . . ?
C91A N26 H26A 107.7 . . ?
C91A N26 H26B 107.7 . . ?
C92B N26 Ni7 103.0(18) . . ?
C92B N26 H26C 111.2 . . ?
C92B N26 H26D 111.2 . . ?
O57 C71 O58 124.8(14) . . ?
O57 C71 C72 119.7(14) . . ?
O58 C71 C72 115.5(13) . . ?
C72 C73 H73 118.3 . . ?
C72 C73 C74 123.4(18) . . ?
C74 C73 H73 118.3 . . ?
N21 C82 H82A 109.1 . . ?
N21 C82 H82B 109.1 . . ?
N21 C82 C83 112.4(16) . . ?
H82A C82 H82B 107.9 . . ?
C83 C82 H82A 109.1 . . ?
C83 C82 H82B 109.1 . . ?
Ni7 N25 H25A 109.6 . . ?
Ni7 N25 H25B 109.6 . . ?
Ni7 N25 H25C 109.8 . . ?
Ni7 N25 H25D 109.8 . . ?
H25A N25 H25B 108.1 . . ?
H25C N25 H25D 108.2 . . ?
C92A N25 Ni7 110.2(19) . . ?
C92A N25 H25A 109.6 . . ?
C92A N25 H25B 109.6 . . ?
C91B N25 Ni7 110(2) . . ?
C91B N25 H25C 109.8 . . ?
C91B N25 H25D 109.8 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
N22 C83 C84 117.5(15) . . ?
N22 C83 H83 96.0 . . ?
C82 C83 N22 119.0(14) . . ?
C82 C83 C84 120.2(16) . . ?
C82 C83 H83 96.0 . . ?
C84 C83 H83 96.0 . . ?
N17 C79 H79A 108.3 . . ?
N17 C79 H79B 108.3 . . ?
N17 C79 C80 116(2) . . ?
H79A C79 H79B 107.4 . . ?
C80 C79 H79A 108.3 . . ?
C80 C79 H79B 108.3 . . ?
N19 C86A H86A 92.9 . . ?
N19 C86A C85A 117(3) . . ?
C85A C86A H86A 92.9 . . ?
C87A C86A N19 125(3) . . ?
C87A C86A H86A 92.9 . . ?
C87A C86A C85A 117(3) . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C76 119.6(17) . . ?
C76 C75 H75 120.2 . . ?
C72 C77 H77 118.6 . . ?
C76 C77 C72 122.8(15) . . ?
C76 C77 H77 118.6 . . ?
C73 C74 H74 120.6 . . ?
C75 C74 C73 118.8(18) . . ?
C75 C74 H74 120.6 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
N18 C80 C81 112(2) . . ?
N18 C80 H80 104.5 . . ?
C79 C80 N18 111.3(19) . . ?
C79 C80 C81 119(2) . . ?
C79 C80 H80 104.5 . . ?
C81 C80 H80 104.5 . . ?
O54 C78 C76 117.7(13) . 1_455 ?
O53 C78 O54 127.6(14) . . ?
O53 C78 C76 114.7(14) . 1_455 ?
C75 C76 C78 121.3(15) . 1_655 ?
C77 C76 C75 118.7(16) . . ?
C77 C76 C78 119.8(15) . 1_655 ?
H90A C90A H90B 109.5 . . ?
H90A C90A H90C 109.5 . . ?
H90B C90A H90C 109.5 . . ?
C89A C90A H90A 109.5 . . ?
C89A C90A H90B 109.5 . . ?
C89A C90A H90C 109.5 . . ?
N24 C88 H88A 110.1 . . ?
N24 C88 H88B 110.1 . . ?
N24 C88 H88C 109.2 . . ?
N24 C88 H88D 109.2 . . ?
N24 C88 C89B 108(2) . . ?
H88A C88 H88B 108.4 . . ?
H88C C88 H88D 107.9 . . ?
C89B C88 H88A 110.1 . . ?
C89B C88 H88B 110.1 . . ?
C89A C88 N24 112(4) . . ?
C89A C88 H88C 109.2 . . ?
C89A C88 H88D 109.2 . . ?
N23 C89B C88 107(2) . . ?
N23 C89B H89B 108.3 . . ?
N23 C89B C90B 101(3) . . ?
C88 C89B H89B 108.3 . . ?
C90B C89B C88 123(4) . . ?
C90B C89B H89B 108.3 . . ?
C89B C90B H90D 109.5 . . ?
C89B C90B H90E 109.5 . . ?
C89B C90B H90F 109.5 . . ?
H90D C90B H90E 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
N23 C89A H89A 107.3 . . ?
C90A C89A N23 107(4) . . ?
C90A C89A H89A 107.3 . . ?
C88 C89A N23 113(5) . . ?
C88 C89A C90A 114(5) . . ?
C88 C89A H89A 107.3 . . ?
N19 C86B H86B 103.9 . . ?
N19 C86B C87B 104(4) . . ?
C85B C86B N19 112(4) . . ?
C85B C86B H86B 103.9 . . ?
C85B C86B C87B 127(5) . . ?
C87B C86B H86B 103.9 . . ?
N20 C85B H85A 107.7 . . ?
N20 C85B H85B 107.7 . . ?
C86B C85B N20 118(4) . . ?
C86B C85B H85A 107.7 . . ?
C86B C85B H85B 107.7 . . ?
H85A C85B H85B 107.1 . . ?
N20 C85A C86A 113(3) . . ?
N20 C85A H85C 109.1 . . ?
N20 C85A H85D 109.1 . . ?
C86A C85A H85C 109.1 . . ?
C86A C85A H85D 109.1 . . ?
H85C C85A H85D 107.8 . . ?
N26 C91A H91A 111.9 . . ?
N26 C91A H91B 111.9 . . ?
H91A C91A H91B 109.6 . . ?
C92A C91A N26 100(4) . . ?
C92A C91A H91A 111.9 . . ?
C92A C91A H91B 111.9 . . ?
N25 C92A H92A 111.0 . . ?
C91A C92A N25 118(4) . . ?
C91A C92A H92A 111.0 . . ?
C91A C92A C93A 102(2) . . ?
C93A C92A N25 104(4) . . ?
C93A C92A H92A 111.0 . . ?
C92A C93A H93A 109.5 . . ?
C92A C93A H93B 109.5 . . ?
C92A C93A H93C 109.5 . . ?
H93A C93A H93B 109.5 . . ?
H93A C93A H93C 109.5 . . ?
H93B C93A H93C 109.5 . . ?
N26 C92B H92B 113.4 . . ?
C93B C92B N26 106(4) . . ?
C93B C92B H92B 113.4 . . ?
C91B C92B N26 108(4) . . ?
C91B C92B H92B 113.4 . . ?
C91B C92B C93B 102(2) . . ?
C92B C93B H93D 109.5 . . ?
C92B C93B H93E 109.5 . . ?
C92B C93B H93F 109.5 . . ?
H93D C93B H93E 109.5 . . ?
H93D C93B H93F 109.5 . . ?
H93E C93B H93F 109.5 . . ?
N25 C91B C92B 101(3) . . ?
N25 C91B H91C 111.6 . . ?
N25 C91B H91D 111.6 . . ?
C92B C91B H91C 111.6 . . ?
C92B C91B H91D 111.6 . . ?
H91C C91B H91D 109.4 . . ?
C86A C87A H87A 109.5 . . ?
C86A C87A H87B 109.5 . . ?
C86A C87A H87C 109.5 . . ?
H87A C87A H87B 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?
C86B C87B H87D 109.5 . . ?
C86B C87B H87E 109.5 . . ?
C86B C87B H87F 109.5 . . ?
H87D C87B H87E 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
H1A O1 H1B 104.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.244 0.033 0.907 215.9 62.9 ?
2 0.256 -0.033 0.407 215.9 72.4 ?
3 -0.244 0.533 0.593 215.9 59.5 ?
4 -0.256 0.467 0.093 215.9 74.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.466
_oxdiff_exptl_absorpt_empirical_full_min 0.646
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.521(11)
2 0.479(11)
####################################################################### 
# 
# 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_exp_30008
_database_code_depnum_ccdc_archive 'CCDC 1948680'
loop_
_audit_author_name
_audit_author_address
'Sa-Sa Wang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H38 N6 Ni6 O44 P W9, C6 H20 N4 Ni, H2 O'
_chemical_formula_sum            'C23 H60 N10 Ni7 O45 P W9'
_chemical_formula_weight         3293.40
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni W C O N P H'
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'

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

_cell_length_a                   13.5091(2)
_cell_length_b                   14.2789(2)
_cell_length_c                   36.1110(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6965.63(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26564
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      30.7460
_cell_measurement_theta_min      3.6250
_shelx_estimated_absorpt_T_max   0.285
_shelx_estimated_absorpt_T_min   0.113
_exptl_absorpt_coefficient_mu    16.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6020
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            40345
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.384
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00   94.00   0.5000    8.6750
omega____ theta____ kappa____ phi______ frames
    -       15.4102   77.0000   90.0000 224

#__ type_ start__ end____ width___ exp.time_
  2 omega   11.00   92.00   0.5000    8.6750
omega____ theta____ kappa____ phi______ frames
    -       15.4102   77.0000 -150.0000 162

#__ type_ start__ end____ width___ exp.time_
  3 omega   27.00   59.00   0.5000    8.6750
omega____ theta____ kappa____ phi______ frames
    -      -15.5664   77.0000  -60.0000 64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0188406000
_diffrn_orient_matrix_UB_12      0.0455135000
_diffrn_orient_matrix_UB_13      0.0034958000
_diffrn_orient_matrix_UB_21      0.0325282000
_diffrn_orient_matrix_UB_22      -0.0187062000
_diffrn_orient_matrix_UB_23      0.0135445000
_diffrn_orient_matrix_UB_31      0.0366381000
_diffrn_orient_matrix_UB_32      -0.0067669000
_diffrn_orient_matrix_UB_33      -0.0137984000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                16382
_reflns_number_total             16970
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         4.404
_refine_diff_density_min         -2.606
_refine_diff_density_rms         0.312
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.036(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         16970
_refine_ls_number_restraints     549
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+36.3214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.964(10)
 0.036(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
3. Restrained distances
 H59A-H1WB
 2.3 with sigma of 0.01
 H59A-H1WA
 2.3 with sigma of 0.01
 C80-C79
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C88 \\sim C78 \\sim C72 \\sim C75 \\sim C73 \\sim C77 \\sim C74 \\sim C76 \\sim
C93 \\sim C89 \\sim C94 \\sim C92 \\sim C90 \\sim C91 \\sim C82A \\sim C83A
\\sim C83B \\sim C84 \\sim C85A \\sim C86A \\sim C82B \\sim C81 \\sim C87 \\sim
C86B \\sim C85B \\sim C79 \\sim C80: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
N66 \\sim C80 \\sim C79 \\sim C81 \\sim N67: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C89 \\sim C90 \\sim C91 \\sim N69 \\sim N68: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C93 \\sim N71 \\sim C92 \\sim C94 \\sim N70: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O57) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C83A) \\sim Ueq, Uanis(C83B)
\\sim Ueq, Uanis(O51) \\sim Ueq, Uanis(C85B) \\sim Ueq, Uanis(C82A) \\sim Ueq,
Uanis(C82B) \\sim Ueq, Uanis(C86B) \\sim Ueq, Uanis(C86A) \\sim Ueq, Uanis(O40)
\\sim Ueq, Uanis(O48) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(N65) \\sim Ueq,
Uanis(O41) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C85A)
\\sim Ueq, Uanis(O55) \\sim Ueq, Uanis(O32) \\sim Ueq, Uanis(O21) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(O42)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Others
 Sof(H64C)=Sof(H64D)=Sof(H65C)=Sof(H65D)=Sof(H63C)=Sof(H63D)=Sof(H62C)=
 Sof(H62D)=Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(C83A)=Sof(H83A)=Sof(H84D)=
 Sof(H84E)=Sof(H84F)=Sof(H87D)=Sof(H87E)=Sof(H87F)=Sof(C86B)=Sof(H86B)=
 Sof(C85B)=Sof(H85C)=Sof(H85D)=1-FVAR(1)
 Sof(H64A)=Sof(H64B)=Sof(H65A)=Sof(H65B)=Sof(H63A)=Sof(H63B)=Sof(H62A)=
 Sof(H62B)=Sof(C83B)=Sof(H83B)=Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C85A)=
 Sof(H85A)=Sof(H85B)=Sof(C86A)=Sof(H86A)=Sof(C82B)=Sof(H82C)=Sof(H82D)=
 Sof(H87A)=Sof(H87B)=Sof(H87C)=FVAR(1)
6.a Free rotating group:
 O1W(H1WA,H1WB)
6.b Rotating group:
 O59(H59A,H59B), O53(H53A,H53B)
6.c Ternary CH refined with riding coordinates:
 C92(H92), C90(H90), C83A(H83A), C83B(H83B), C86A(H86A), C86B(H86B), C80(H80)
6.d Secondary CH2 refined with riding coordinates:
 N64(H64C,H64D), N64(H64A,H64B), N65(H65C,H65D), N65(H65A,H65B), N67(H67A,
 H67B), N63(H63A,H63B), N63(H63C,H63D), N66(H66A,H66B), N69(H69A,H69B),
 N62(H62A,H62B), N62(H62C,H62D), N71(H71A,H71B), N70(H70A,H70B), C93(H93A,H93B),
  C89(H89A,H89B), N68(H68A,H68B), C82A(H82A,H82B), C85A(H85A,H85B), C82B(H82C,
 H82D), C85B(H85C,H85D), C79(H79A,H79B)
6.e Aromatic/amide H refined with riding coordinates:
 C78(H78), C74(H74), C76(H76)
6.f Idealised Me refined as rotating group:
 C94(H94A,H94B,H94C), C91(H91A,H91B,H91C), C84(H84D,H84E,H84F), C84(H84A,H84B,
 H84C), C81(H81A,H81B,H81C), C87(H87A,H87B,H87C), C87(H87D,H87E,H87F)
6.g Idealised tetrahedral OH refined as rotating group:
 O61(H61)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
W7 W -0.54211(4) -0.20470(4) -0.70320(2) 0.00981(11) Uani 1 1 d . . . . .
W5 W -0.14277(4) -0.34516(4) -0.64482(2) 0.01048(11) Uani 1 1 d . . . . .
W8 W -0.66467(4) -0.32378(4) -0.62480(2) 0.01051(11) Uani 1 1 d . . . . .
W9 W -0.52650(4) -0.44696(4) -0.56284(2) 0.01168(11) Uani 1 1 d . . . . .
W3 W -0.39340(4) -0.08298(4) -0.64230(2) 0.01094(11) Uani 1 1 d . . . . .
W6 W -0.29100(4) -0.21524(4) -0.71311(2) 0.01043(11) Uani 1 1 d . . . . .
W2 W -0.24490(4) -0.21682(4) -0.57377(2) 0.01114(11) Uani 1 1 d . . . . .
W10 W -0.25493(4) -0.45972(4) -0.57347(2) 0.01138(11) Uani 1 1 d . . . . .
W4 W -0.51683(4) -0.20528(4) -0.56356(2) 0.01147(11) Uani 1 1 d . . . . .
Ni16 Ni -0.65863(13) -0.42284(12) -0.71351(5) 0.0103(3) Uani 1 1 d . . . . .
Ni12 Ni -0.30793(12) -0.53742(13) -0.66426(5) 0.0105(3) Uani 1 1 d . . . . .
Ni13 Ni -0.42935(13) -0.42548(12) -0.72343(5) 0.0096(3) Uani 1 1 d . . . . .
Ni15 Ni -0.53926(12) -0.52619(12) -0.65775(5) 0.0106(3) Uani 1 1 d . . . . .
Ni11 Ni -0.20007(13) -0.45332(13) -0.72852(5) 0.0117(3) Uani 1 1 d . . . . .
Ni14 Ni -0.41806(14) -0.64556(13) -0.60296(5) 0.0148(4) Uani 1 1 d . . . . .
Ni0A Ni -0.38713(14) -0.23715(15) -0.45976(6) 0.0194(4) Uani 1 1 d . . . . .
P1 P -0.4054(2) -0.3370(2) -0.63864(9) 0.0074(6) Uani 1 1 d . . . . .
O44 O -0.6306(7) -0.4155(7) -0.6568(3) 0.014(2) Uani 1 1 d . . . . .
O39 O -0.3071(6) -0.3385(6) -0.6170(2) 0.0070(17) Uani 1 1 d . . . . .
O35 O -0.5637(8) -0.5164(8) -0.5265(3) 0.018(2) Uani 1 1 d . . . . .
O45 O -0.2152(8) -0.1728(7) -0.7469(3) 0.017(2) Uani 1 1 d . . . . .
O29 O -0.3872(7) 0.0374(7) -0.6340(3) 0.015(2) Uani 1 1 d . U . . .
O21 O -0.1372(7) -0.2482(7) -0.6052(3) 0.016(2) Uani 1 1 d . U . . .
O41 O -0.6209(7) -0.2309(7) -0.6612(3) 0.0107(19) Uani 1 1 d . U . . .
O51 O -0.3112(6) -0.3372(7) -0.7275(2) 0.0097(18) Uani 1 1 d . U . . .
O60 O -0.3018(7) -0.5419(7) -0.6075(3) 0.014(2) Uani 1 1 d . . . . .
O34 O -0.2053(7) -0.5296(8) -0.5401(3) 0.018(2) Uani 1 1 d . . . . .
O36 O -0.3894(7) -0.4434(6) -0.5546(3) 0.0118(19) Uani 1 1 d . . . . .
O25 O -0.1885(8) -0.1427(8) -0.5428(3) 0.020(2) Uani 1 1 d . . . . .
O28 O -0.4822(7) -0.1248(7) -0.6040(3) 0.015(2) Uani 1 1 d . . . . .
O26 O -0.5523(8) -0.1244(8) -0.5301(3) 0.018(2) Uani 1 1 d . . . . .
O18 O -0.1954(7) -0.2492(7) -0.6768(3) 0.015(2) Uani 1 1 d . . . . .
O47 O -0.6306(7) -0.1575(7) -0.7318(3) 0.0119(19) Uani 1 1 d . . . . .
O50 O -0.2027(7) -0.4346(7) -0.6714(3) 0.014(2) Uani 1 1 d . . . . .
O59 O -0.4377(8) -0.4334(8) -0.7802(3) 0.021(2) Uani 1 1 d . . . . .
H59A H -0.457028 -0.387271 -0.802401 0.031 Uiso 1 1 d DGR . . . .
H59B H -0.459774 -0.492893 -0.788997 0.031 Uiso 1 1 d GR . . . .
O40 O -0.4083(7) -0.2501(7) -0.6639(3) 0.0083(18) Uani 1 1 d . U . . .
O58 O -0.5389(6) -0.3277(7) -0.7185(3) 0.0105(18) Uani 1 1 d . . . . .
O42 O -0.4901(6) -0.3301(7) -0.6097(2) 0.0092(18) Uani 1 1 d . U . . .
O48 O -0.4168(7) -0.4277(7) -0.6619(3) 0.0103(19) Uani 1 1 d . U . . .
O24 O -0.3776(6) -0.2153(7) -0.5558(3) 0.0112(19) Uani 1 1 d . . . . .
O49 O -0.4293(7) -0.6207(7) -0.6573(3) 0.013(2) Uani 1 1 d . . . . .
O31 O -0.3075(7) -0.1008(7) -0.6825(3) 0.0114(19) Uani 1 1 d . U . . .
O46 O -0.4209(7) -0.1819(7) -0.7310(3) 0.0126(19) Uani 1 1 d . . . . .
O20 O -0.0205(7) -0.3481(7) -0.6580(3) 0.015(2) Uani 1 1 d . . . . .
O30 O -0.6392(7) -0.2240(7) -0.5878(2) 0.0104(19) Uani 1 1 d . . . . .
O19 O -0.3260(7) -0.5230(7) -0.7187(3) 0.0109(19) Uani 1 1 d . . . . .
O23 O -0.2304(7) -0.3349(7) -0.5502(2) 0.013(2) Uani 1 1 d . . . . .
O32 O -0.5009(7) -0.0882(7) -0.6757(3) 0.014(2) Uani 1 1 d . U . . .
O52 O -0.5429(7) -0.5111(7) -0.7139(3) 0.014(2) Uani 1 1 d . . . . .
O54 O -0.1952(6) -0.6330(7) -0.6676(3) 0.0114(19) Uani 1 1 d . . . . .
O43 O -0.5139(7) -0.5293(7) -0.6011(3) 0.013(2) Uani 1 1 d . . . . .
O56 O -0.7535(8) -0.5242(7) -0.6979(3) 0.019(2) Uani 1 1 d . . . . .
O57 O -0.7912(7) -0.3149(7) -0.6288(3) 0.014(2) Uani 1 1 d . U . . .
O55 O -0.6650(7) -0.6102(7) -0.6569(3) 0.015(2) Uani 1 1 d . U . . .
O38 O -0.6528(7) -0.4066(7) -0.5836(3) 0.0117(19) Uani 1 1 d . . . . .
O37 O -0.1414(7) -0.4296(8) -0.6027(3) 0.016(2) Uani 1 1 d . . . . .
N64 N -0.7767(8) -0.3269(9) -0.7130(3) 0.013(2) Uani 1 1 d . . . . .
H64C H -0.816163 -0.335809 -0.692878 0.016 Uiso 0.40(2) 1 calc R . P A 2
H64D H -0.754144 -0.266818 -0.712921 0.016 Uiso 0.40(2) 1 calc R . P A 2
H64A H -0.828586 -0.350796 -0.699992 0.016 Uiso 0.60(2) 1 calc R . P A 1
H64B H -0.757504 -0.272433 -0.702042 0.016 Uiso 0.60(2) 1 calc R . P A 1
O17 O -0.1080(8) -0.5683(7) -0.7150(3) 0.019(2) Uani 1 1 d . . . . .
N65 N -0.6864(8) -0.4282(8) -0.7694(3) 0.010(2) Uani 1 1 d . U . . .
H65C H -0.628607 -0.421452 -0.782144 0.012 Uiso 0.40(2) 1 calc R . P A 2
H65D H -0.712632 -0.484968 -0.775359 0.012 Uiso 0.40(2) 1 calc R . P A 2
H65A H -0.643375 -0.390342 -0.781782 0.012 Uiso 0.60(2) 1 calc R . P A 1
H65B H -0.678319 -0.487786 -0.777892 0.012 Uiso 0.60(2) 1 calc R . P A 1
N67 N -0.0774(10) -0.3692(10) -0.7389(4) 0.023(3) Uani 1 1 d . U . . .
H67A H -0.083281 -0.313571 -0.726793 0.028 Uiso 1 1 calc R . . . .
H67B H -0.021114 -0.398072 -0.731006 0.028 Uiso 1 1 calc R . . . .
N63 N -0.3953(11) -0.6733(11) -0.5478(4) 0.027(3) Uani 1 1 d . . . . .
H63A H -0.360266 -0.625520 -0.537477 0.032 Uiso 0.60(2) 1 calc R . P A 1
H63B H -0.454781 -0.676669 -0.536041 0.032 Uiso 0.60(2) 1 calc R . P A 1
H63C H -0.384371 -0.619071 -0.535201 0.032 Uiso 0.40(2) 1 calc R . P A 2
H63D H -0.449471 -0.701858 -0.537951 0.032 Uiso 0.40(2) 1 calc R . P A 2
O27 O -0.2934(8) -0.1327(8) -0.6106(3) 0.018(2) Uani 1 1 d . . . . .
N66 N -0.2002(10) -0.4695(11) -0.7846(4) 0.026(3) Uani 1 1 d . U . . .
H66A H -0.203476 -0.531574 -0.790173 0.032 Uiso 1 1 calc R . . . .
H66B H -0.255029 -0.441381 -0.794210 0.032 Uiso 1 1 calc R . . . .
O33 O -0.5323(8) -0.3202(8) -0.5394(3) 0.018(2) Uani 1 1 d . . . . .
C88 C -0.7466(11) -0.5822(12) -0.6720(4) 0.020(3) Uani 1 1 d . U . . .
O61 O 0.0550(9) -0.7439(11) -0.5774(4) 0.039(3) Uani 1 1 d . . . . .
H61 H 0.047760 -0.704188 -0.560458 0.059 Uiso 1 1 calc GR . . . .
N69 N -0.2884(11) -0.3303(10) -0.4696(4) 0.027(3) Uani 1 1 d . U . . .
H69A H -0.268713 -0.325970 -0.493621 0.032 Uiso 1 1 calc R . . . .
H69B H -0.234643 -0.319681 -0.454962 0.032 Uiso 1 1 calc R . . . .
N62 N -0.3240(11) -0.7564(10) -0.6094(4) 0.023(3) Uani 1 1 d . . . . .
H62A H -0.359571 -0.808947 -0.614561 0.028 Uiso 0.60(2) 1 calc R . P A 1
H62B H -0.282640 -0.745276 -0.628770 0.028 Uiso 0.60(2) 1 calc R . P A 1
H62C H -0.347695 -0.795686 -0.627145 0.028 Uiso 0.40(2) 1 calc R . P A 2
H62D H -0.263431 -0.735585 -0.616686 0.028 Uiso 0.40(2) 1 calc R . P A 2
N71 N -0.3030(10) -0.1336(10) -0.4724(4) 0.024(3) Uani 1 1 d . U . . .
H71A H -0.256181 -0.125307 -0.454633 0.029 Uiso 1 1 calc R . . . .
H71B H -0.271853 -0.145008 -0.494329 0.029 Uiso 1 1 calc R . . . .
C78 C -0.0258(11) -0.6767(11) -0.6299(4) 0.021(2) Uani 1 1 d . U . . .
H78 H -0.088376 -0.692063 -0.619549 0.026 Uiso 1 1 calc R . . . .
O53 O -0.5464(10) -0.7243(9) -0.6044(4) 0.039(3) Uani 1 1 d . . . . .
H53A H -0.591371 -0.710365 -0.584962 0.058 Uiso 1 1 d GR . . . .
H53B H -0.535458 -0.788903 -0.599896 0.058 Uiso 1 1 d GR . . . .
C72 C -0.1149(11) -0.6083(11) -0.6838(4) 0.016(2) Uani 1 1 d . U . . .
C75 C 0.1588(11) -0.6210(11) -0.6576(4) 0.019(2) Uani 1 1 d . U . . .
C73 C -0.0202(11) -0.6332(11) -0.6633(4) 0.016(2) Uani 1 1 d . U . . .
C77 C 0.0629(12) -0.6992(12) -0.6105(4) 0.022(2) Uani 1 1 d . U . . .
C74 C 0.0718(11) -0.6023(11) -0.6774(4) 0.017(2) Uani 1 1 d . U . . .
H74 H 0.074639 -0.569149 -0.700196 0.020 Uiso 1 1 calc R . . . .
C76 C 0.1528(11) -0.6709(12) -0.6241(4) 0.020(2) Uani 1 1 d . U . . .
H76 H 0.211585 -0.685228 -0.610860 0.024 Uiso 1 1 calc R . . . .
N70 N -0.4891(11) -0.1462(11) -0.4514(5) 0.034(3) Uani 1 1 d . U . . .
H70A H -0.531845 -0.145899 -0.470846 0.040 Uiso 1 1 calc R . . . .
H70B H -0.523670 -0.161448 -0.430601 0.040 Uiso 1 1 calc R . . . .
C93 C -0.4455(14) -0.0545(14) -0.4471(5) 0.034(3) Uani 1 1 d . U . . .
H93A H -0.419091 -0.046127 -0.421715 0.041 Uiso 1 1 calc R . . . .
H93B H -0.494723 -0.004808 -0.452097 0.041 Uiso 1 1 calc R . . . .
C89 C -0.3261(15) -0.4231(14) -0.4626(5) 0.032(3) Uani 1 1 d . U . . .
H89A H -0.273589 -0.461759 -0.451046 0.039 Uiso 1 1 calc R . . . .
H89B H -0.344957 -0.452844 -0.486306 0.039 Uiso 1 1 calc R . . . .
C94 C -0.3064(18) 0.0406(18) -0.4696(7) 0.052(5) Uani 1 1 d . U . . .
H94A H -0.347157 0.083302 -0.454825 0.079 Uiso 1 1 calc GR . . . .
H94B H -0.292292 0.069261 -0.493708 0.079 Uiso 1 1 calc GR . . . .
H94C H -0.244093 0.028231 -0.456618 0.079 Uiso 1 1 calc GR . . . .
C92 C -0.3626(15) -0.0523(15) -0.4755(6) 0.038(3) Uani 1 1 d . U . . .
H92 H -0.392874 -0.051268 -0.500731 0.046 Uiso 1 1 calc R . . . .
C90 C -0.4145(17) -0.4199(16) -0.4374(6) 0.043(3) Uani 1 1 d . U . . .
H90 H -0.387858 -0.407963 -0.411983 0.052 Uiso 1 1 calc R . . . .
C91 C -0.4747(17) -0.5122(15) -0.4346(7) 0.050(5) Uani 1 1 d . U . . .
H91A H -0.499028 -0.529676 -0.459263 0.075 Uiso 1 1 calc GR . . . .
H91B H -0.531008 -0.503153 -0.417900 0.075 Uiso 1 1 calc GR . . . .
H91C H -0.432131 -0.562193 -0.425023 0.075 Uiso 1 1 calc GR . . . .
N68 N -0.4713(11) -0.3399(11) -0.4466(4) 0.031(3) Uani 1 1 d . U . . .
H68A H -0.509726 -0.323432 -0.426959 0.038 Uiso 1 1 calc R . . . .
H68B H -0.512011 -0.353670 -0.465951 0.038 Uiso 1 1 calc R . . . .
C82A C -0.833(3) -0.349(3) -0.7490(11) 0.019(4) Uani 0.40(2) 1 d . U P A 2
H82A H -0.881024 -0.298468 -0.754505 0.023 Uiso 0.40(2) 1 calc R . P A 2
H82B H -0.868834 -0.408726 -0.746698 0.023 Uiso 0.40(2) 1 calc R . P A 2
C83A C -0.754(3) -0.355(3) -0.7800(11) 0.018(4) Uani 0.40(2) 1 d . U P A 2
H83A H -0.718439 -0.294042 -0.782489 0.022 Uiso 0.40(2) 1 calc R . P A 2
C83B C -0.7922(19) -0.3959(19) -0.7761(7) 0.018(4) Uani 0.60(2) 1 d . U P A 1
H83B H -0.838388 -0.445970 -0.767293 0.022 Uiso 0.60(2) 1 calc R . P A 1
C84 C -0.8123(12) -0.3775(12) -0.8166(5) 0.023(3) Uani 1 1 d . U . . .
H84D H -0.766900 -0.404916 -0.834753 0.034 Uiso 0.40(2) 1 calc GR . P A 2
H84E H -0.840630 -0.319652 -0.826597 0.034 Uiso 0.40(2) 1 calc GR . P A 2
H84F H -0.865576 -0.422050 -0.811187 0.034 Uiso 0.40(2) 1 calc GR . P A 2
H84A H -0.766547 -0.329465 -0.825663 0.034 Uiso 0.60(2) 1 calc GR . P A 1
H84B H -0.880582 -0.355696 -0.819621 0.034 Uiso 0.60(2) 1 calc GR . P A 1
H84C H -0.802753 -0.435419 -0.830690 0.034 Uiso 0.60(2) 1 calc GR . P A 1
C85A C -0.344(2) -0.757(2) -0.5426(8) 0.026(4) Uani 0.60(2) 1 d . U P A 1
H85A H -0.391388 -0.809978 -0.542193 0.032 Uiso 0.60(2) 1 calc R . P A 1
H85B H -0.309029 -0.755517 -0.518534 0.032 Uiso 0.60(2) 1 calc R . P A 1
C86A C -0.266(2) -0.772(2) -0.5756(8) 0.025(4) Uani 0.60(2) 1 d . U P A 1
H86A H -0.213352 -0.722050 -0.573920 0.030 Uiso 0.60(2) 1 calc R . P A 1
C82B C -0.8068(19) -0.309(2) -0.7520(7) 0.017(4) Uani 0.60(2) 1 d . U P A 1
H82C H -0.766908 -0.256793 -0.762156 0.021 Uiso 0.60(2) 1 calc R . P A 1
H82D H -0.877238 -0.290117 -0.752660 0.021 Uiso 0.60(2) 1 calc R . P A 1
C81 C -0.1154(15) -0.4069(14) -0.8421(5) 0.036(4) Uani 1 1 d . U . . .
H81A H -0.092358 -0.461078 -0.856383 0.054 Uiso 1 1 calc GR . . . .
H81B H -0.072773 -0.352939 -0.847332 0.054 Uiso 1 1 calc GR . . . .
H81C H -0.183680 -0.392042 -0.849194 0.054 Uiso 1 1 calc GR . . . .
C87 C -0.2168(14) -0.8680(13) -0.5725(5) 0.030(3) Uani 1 1 d . U . . .
H87A H -0.262280 -0.911410 -0.560187 0.045 Uiso 0.60(2) 1 calc GR . P A 1
H87B H -0.155689 -0.862795 -0.558084 0.045 Uiso 0.60(2) 1 calc GR . P A 1
H87C H -0.201344 -0.891519 -0.597369 0.045 Uiso 0.60(2) 1 calc GR . P A 1
H87D H -0.211873 -0.903425 -0.595710 0.045 Uiso 0.40(2) 1 calc GR . P A 2
H87E H -0.217661 -0.911511 -0.551561 0.045 Uiso 0.40(2) 1 calc GR . P A 2
H87F H -0.159814 -0.825942 -0.570292 0.045 Uiso 0.40(2) 1 calc GR . P A 2
C86B C -0.315(3) -0.809(3) -0.5726(12) 0.026(4) Uani 0.40(2) 1 d . U P A 2
H86B H -0.373972 -0.849331 -0.568062 0.031 Uiso 0.40(2) 1 calc R . P A 2
C85B C -0.306(4) -0.737(3) -0.5448(13) 0.027(4) Uani 0.40(2) 1 d . U P A 2
H85C H -0.244634 -0.700292 -0.548696 0.033 Uiso 0.40(2) 1 calc R . P A 2
H85D H -0.303318 -0.765355 -0.519815 0.033 Uiso 0.40(2) 1 calc R . P A 2
O1W O -0.4496(12) -0.2583(12) -0.8025(4) 0.049(4) Uani 1 1 d . . . . .
H1WA H -0.410676 -0.238931 -0.820144 0.073 Uiso 1 1 d DG . . . .
H1WB H -0.506852 -0.233912 -0.807791 0.073 Uiso 1 1 d DG . . . .
C79 C -0.0739(16) -0.3541(14) -0.7790(5) 0.040(3) Uani 1 1 d D U . . .
H79A H -0.111830 -0.296607 -0.784724 0.048 Uiso 1 1 calc R . . . .
H79B H -0.004173 -0.342347 -0.786095 0.048 Uiso 1 1 calc R . . . .
C80 C -0.1115(16) -0.4290(15) -0.8019(6) 0.043(3) Uani 1 1 d D U . . .
H80 H -0.060446 -0.479478 -0.799937 0.051 Uiso 1 1 calc R . . . .


_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
W7 O41 1.890(9) . ?
W7 O47 1.717(9) . ?
W7 O40 2.388(9) . ?
W7 O58 1.841(9) . ?
W7 O46 1.948(10) . ?
W7 O32 2.016(10) . ?
W5 O39 2.438(8) . ?
W5 O21 1.992(10) . ?
W5 O18 1.928(11) . ?
W5 O50 1.790(11) . ?
W5 O20 1.719(9) . ?
W5 O37 1.940(10) . ?
W8 O44 1.805(10) . ?
W8 O41 1.959(10) . ?
W8 O42 2.422(9) . ?
W8 O30 1.984(10) . ?
W8 O57 1.720(9) . ?
W8 O38 1.907(10) . ?
W9 O35 1.719(10) . ?
W9 O36 1.876(9) . ?
W9 O42 2.426(9) . ?
W9 O43 1.823(10) . ?
W9 O38 1.951(9) . ?
W9 O33 1.999(11) . ?
W3 O29 1.747(10) . ?
W3 O28 1.926(10) . ?
W3 O40 2.518(9) . ?
W3 O31 1.875(9) . ?
W3 O32 1.889(10) . ?
W3 O27 1.908(11) . ?
W6 O45 1.704(10) . ?
W6 O51 1.838(10) . ?
W6 O18 1.903(10) . ?
W6 O40 2.432(9) . ?
W6 O31 1.986(10) . ?
W6 O46 1.930(9) . ?
W2 O39 2.483(9) . ?
W2 O21 1.899(10) . ?
W2 O25 1.717(11) . ?
W2 O24 1.907(9) . ?
W2 O23 1.899(10) . ?
W2 O27 1.908(11) . ?
W10 O39 2.443(9) . ?
W10 O60 1.814(10) . ?
W10 O34 1.702(10) . ?
W10 O36 1.955(9) . ?
W10 O23 1.998(10) . ?
W10 O37 1.912(10) . ?
W4 O28 1.916(10) . ?
W4 O26 1.738(11) . ?
W4 O42 2.466(9) . ?
W4 O24 1.907(9) . ?
W4 O30 1.889(10) . ?
W4 O33 1.870(11) . ?
Ni16 Ni15 2.972(2) . ?
Ni16 O44 2.086(10) . ?
Ni16 O58 2.120(9) . ?
Ni16 O52 2.008(10) . ?
Ni16 O56 2.013(11) . ?
Ni16 N64 2.104(12) . ?
Ni16 N65 2.056(11) . ?
Ni12 Ni11 2.991(2) . ?
Ni12 O60 2.052(10) . ?
Ni12 O50 2.060(10) . ?
Ni12 O48 2.150(9) . ?
Ni12 O49 2.041(10) . ?
Ni12 O19 1.993(10) . ?
Ni12 O54 2.049(9) . ?
Ni13 O51 2.039(9) . ?
Ni13 O59 2.056(11) . ?
Ni13 O58 2.043(9) . ?
Ni13 O48 2.229(10) . ?
Ni13 O19 1.978(10) . ?
Ni13 O52 1.992(10) . ?
Ni15 O44 2.006(10) . ?
Ni15 O48 2.177(10) . ?
Ni15 O49 2.007(9) . ?
Ni15 O52 2.041(9) . ?
Ni15 O43 2.073(10) . ?
Ni15 O55 2.080(10) . ?
Ni11 O51 2.237(9) . ?
Ni11 O50 2.081(10) . ?
Ni11 O19 2.002(9) . ?
Ni11 O17 2.116(10) . ?
Ni11 N67 2.081(14) . ?
Ni11 N66 2.040(14) . ?
Ni14 O60 2.165(10) . ?
Ni14 O49 2.001(11) . ?
Ni14 O43 2.106(10) . ?
Ni14 N63 2.054(13) . ?
Ni14 N62 2.043(14) . ?
Ni14 O53 2.067(14) . ?
Ni0A N69 1.917(14) . ?
Ni0A N71 1.920(15) . ?
Ni0A N70 1.917(15) . ?
Ni0A N68 1.916(15) . ?
P1 O39 1.541(9) . ?
P1 O40 1.541(10) . ?
P1 O42 1.553(9) . ?
P1 O48 1.551(10) . ?
O54 C72 1.281(17) . ?
O56 C88 1.254(19) . ?
O55 C88 1.293(18) . ?
N64 C82A 1.54(4) . ?
N64 C82B 1.49(3) . ?
O17 C72 1.269(18) . ?
N65 C83A 1.44(4) . ?
N65 C83B 1.52(3) . ?
N67 C79 1.47(2) . ?
N63 C85A 1.39(3) . ?
N63 C85B 1.51(5) . ?
N66 C80 1.47(2) . ?
C88 C75 1.49(2) 1_455 ?
O61 C77 1.36(2) . ?
N69 C89 1.44(2) . ?
N62 C86A 1.47(3) . ?
N62 C86B 1.53(5) . ?
N71 C92 1.42(2) . ?
C78 C73 1.36(2) . ?
C78 C77 1.42(2) . ?
C72 C73 1.52(2) . ?
C75 C74 1.40(2) . ?
C75 C76 1.40(2) . ?
C73 C74 1.41(2) . ?
C77 C76 1.37(2) . ?
N70 C93 1.44(2) . ?
C93 C92 1.52(3) . ?
C89 C90 1.50(3) . ?
C94 C92 1.54(3) . ?
C90 C91 1.55(3) . ?
C90 N68 1.42(3) . ?
C82A C83A 1.54(5) . ?
C83A C84 1.57(4) . ?
C83B C84 1.51(3) . ?
C83B C82B 1.53(4) . ?
C85A C86A 1.61(4) . ?
C86A C87 1.53(3) . ?
C81 C80 1.49(3) . ?
C87 C86B 1.57(5) . ?
C86B C85B 1.44(6) . ?
C79 C80 1.45(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
O41 W7 O40 84.0(4) . . ?
O41 W7 O46 156.9(4) . . ?
O41 W7 O32 85.6(4) . . ?
O47 W7 O41 99.7(4) . . ?
O47 W7 O40 172.2(4) . . ?
O47 W7 O58 102.1(4) . . ?
O47 W7 O46 102.1(4) . . ?
O47 W7 O32 99.5(4) . . ?
O58 W7 O41 93.7(4) . . ?
O58 W7 O40 84.4(4) . . ?
O58 W7 O46 89.2(4) . . ?
O58 W7 O32 158.2(4) . . ?
O46 W7 O40 73.5(4) . . ?
O46 W7 O32 83.3(4) . . ?
O32 W7 O40 73.9(4) . . ?
O21 W5 O39 73.2(4) . . ?
O18 W5 O39 83.3(4) . . ?
O18 W5 O21 87.2(4) . . ?
O18 W5 O37 156.2(4) . . ?
O50 W5 O39 80.6(4) . . ?
O50 W5 O21 153.8(4) . . ?
O50 W5 O18 91.1(4) . . ?
O50 W5 O37 88.9(4) . . ?
O20 W5 O39 171.7(4) . . ?
O20 W5 O21 100.3(5) . . ?
O20 W5 O18 101.9(4) . . ?
O20 W5 O50 105.6(5) . . ?
O20 W5 O37 101.1(5) . . ?
O37 W5 O39 73.2(4) . . ?
O37 W5 O21 82.5(4) . . ?
O44 W8 O41 89.1(4) . . ?
O44 W8 O42 82.5(4) . . ?
O44 W8 O30 155.2(4) . . ?
O44 W8 O38 91.6(4) . . ?
O41 W8 O42 83.3(4) . . ?
O41 W8 O30 85.1(4) . . ?
O30 W8 O42 72.9(3) . . ?
O57 W8 O44 104.6(5) . . ?
O57 W8 O41 101.2(4) . . ?
O57 W8 O42 171.6(4) . . ?
O57 W8 O30 100.2(4) . . ?
O57 W8 O38 101.2(4) . . ?
O38 W8 O41 156.6(4) . . ?
O38 W8 O42 73.7(4) . . ?
O38 W8 O30 84.6(4) . . ?
O35 W9 O36 100.5(5) . . ?
O35 W9 O42 171.0(4) . . ?
O35 W9 O43 103.5(5) . . ?
O35 W9 O38 102.0(5) . . ?
O35 W9 O33 100.9(5) . . ?
O36 W9 O42 83.8(4) . . ?
O36 W9 O38 156.4(4) . . ?
O36 W9 O33 87.0(4) . . ?
O43 W9 O36 92.6(4) . . ?
O43 W9 O42 84.0(4) . . ?
O43 W9 O38 88.9(4) . . ?
O43 W9 O33 155.2(4) . . ?
O38 W9 O42 72.9(4) . . ?
O38 W9 O33 82.0(4) . . ?
O33 W9 O42 71.3(4) . . ?
O29 W3 O28 102.3(5) . . ?
O29 W3 O40 171.6(4) . . ?
O29 W3 O31 103.6(4) . . ?
O29 W3 O32 100.6(5) . . ?
O29 W3 O27 103.3(5) . . ?
O28 W3 O40 83.1(4) . . ?
O31 W3 O28 154.1(4) . . ?
O31 W3 O40 71.4(4) . . ?
O31 W3 O32 88.7(4) . . ?
O31 W3 O27 88.6(4) . . ?
O32 W3 O28 88.1(4) . . ?
O32 W3 O40 72.8(4) . . ?
O32 W3 O27 155.9(4) . . ?
O27 W3 O28 84.0(4) . . ?
O27 W3 O40 83.7(4) . . ?
O45 W6 O51 102.9(5) . . ?
O45 W6 O18 100.1(5) . . ?
O45 W6 O40 170.8(4) . . ?
O45 W6 O31 100.0(5) . . ?
O45 W6 O46 102.7(4) . . ?
O51 W6 O18 93.1(4) . . ?
O51 W6 O40 85.2(4) . . ?
O51 W6 O31 157.0(4) . . ?
O51 W6 O46 90.3(4) . . ?
O18 W6 O40 83.5(4) . . ?
O18 W6 O31 84.4(4) . . ?
O18 W6 O46 155.6(4) . . ?
O31 W6 O40 71.8(3) . . ?
O46 W6 O40 72.7(4) . . ?
O46 W6 O31 83.2(4) . . ?
O21 W2 O39 73.6(4) . . ?
O21 W2 O24 157.9(4) . . ?
O21 W2 O23 88.8(4) . . ?
O21 W2 O27 89.7(4) . . ?
O25 W2 O39 172.2(4) . . ?
O25 W2 O21 101.2(5) . . ?
O25 W2 O24 100.9(5) . . ?
O25 W2 O23 102.1(5) . . ?
O25 W2 O27 102.6(5) . . ?
O24 W2 O39 84.5(3) . . ?
O24 W2 O27 84.7(4) . . ?
O23 W2 O39 72.3(4) . . ?
O23 W2 O24 87.4(4) . . ?
O23 W2 O27 155.1(4) . . ?
O27 W2 O39 83.5(4) . . ?
O60 W10 O39 85.5(4) . . ?
O60 W10 O36 89.4(4) . . ?
O60 W10 O23 156.9(4) . . ?
O60 W10 O37 92.9(4) . . ?
O34 W10 O39 170.0(4) . . ?
O34 W10 O60 103.8(5) . . ?
O34 W10 O36 100.9(4) . . ?
O34 W10 O23 99.2(5) . . ?
O34 W10 O37 102.0(5) . . ?
O36 W10 O39 82.7(4) . . ?
O36 W10 O23 84.3(4) . . ?
O23 W10 O39 71.7(3) . . ?
O37 W10 O39 73.5(4) . . ?
O37 W10 O36 155.8(4) . . ?
O37 W10 O23 84.2(4) . . ?
O28 W4 O42 83.3(4) . . ?
O26 W4 O28 101.4(5) . . ?
O26 W4 O42 171.8(4) . . ?
O26 W4 O24 102.7(5) . . ?
O26 W4 O30 100.0(4) . . ?
O26 W4 O33 103.2(5) . . ?
O24 W4 O28 85.2(4) . . ?
O24 W4 O42 84.3(4) . . ?
O30 W4 O28 86.9(4) . . ?
O30 W4 O42 73.3(3) . . ?
O30 W4 O24 157.0(4) . . ?
O33 W4 O28 155.3(4) . . ?
O33 W4 O42 72.3(4) . . ?
O33 W4 O24 88.6(4) . . ?
O33 W4 O30 89.6(4) . . ?
O44 Ni16 Ni15 42.4(3) . . ?
O44 Ni16 O58 85.0(4) . . ?
O44 Ni16 N64 95.5(4) . . ?
O58 Ni16 Ni15 87.8(3) . . ?
O52 Ni16 Ni15 43.2(3) . . ?
O52 Ni16 O44 84.1(4) . . ?
O52 Ni16 O58 78.9(4) . . ?
O52 Ni16 O56 92.7(4) . . ?
O52 Ni16 N64 178.2(5) . . ?
O52 Ni16 N65 96.4(4) . . ?
O56 Ni16 Ni15 78.4(3) . . ?
O56 Ni16 O44 83.0(4) . . ?
O56 Ni16 O58 166.0(4) . . ?
O56 Ni16 N64 89.0(5) . . ?
O56 Ni16 N65 97.6(5) . . ?
N64 Ni16 Ni15 136.8(3) . . ?
N64 Ni16 O58 99.3(4) . . ?
N65 Ni16 Ni15 138.2(3) . . ?
N65 Ni16 O44 179.3(4) . . ?
N65 Ni16 O58 94.6(4) . . ?
N65 Ni16 N64 84.0(4) . . ?
O60 Ni12 Ni11 140.1(3) . . ?
O60 Ni12 O50 96.8(4) . . ?
O60 Ni12 O48 90.6(4) . . ?
O50 Ni12 Ni11 44.0(3) . . ?
O50 Ni12 O48 87.6(4) . . ?
O48 Ni12 Ni11 94.1(3) . . ?
O49 Ni12 Ni11 136.1(3) . . ?
O49 Ni12 O60 83.8(4) . . ?
O49 Ni12 O50 170.1(4) . . ?
O49 Ni12 O48 82.6(4) . . ?
O49 Ni12 O54 102.5(4) . . ?
O19 Ni12 Ni11 41.6(3) . . ?
O19 Ni12 O60 173.7(4) . . ?
O19 Ni12 O50 83.6(4) . . ?
O19 Ni12 O48 83.1(4) . . ?
O19 Ni12 O49 94.7(4) . . ?
O19 Ni12 O54 95.9(4) . . ?
O54 Ni12 Ni11 81.9(3) . . ?
O54 Ni12 O60 90.4(4) . . ?
O54 Ni12 O50 87.4(4) . . ?
O54 Ni12 O48 174.9(4) . . ?
O51 Ni13 O59 90.3(4) . . ?
O51 Ni13 O58 98.7(4) . . ?
O51 Ni13 O48 91.2(4) . . ?
O59 Ni13 O48 175.9(4) . . ?
O58 Ni13 O59 94.9(4) . . ?
O58 Ni13 O48 88.7(4) . . ?
O19 Ni13 O51 83.6(4) . . ?
O19 Ni13 O59 94.9(4) . . ?
O19 Ni13 O58 170.0(4) . . ?
O19 Ni13 O48 81.4(4) . . ?
O19 Ni13 O52 95.6(4) . . ?
O52 Ni13 O51 174.2(4) . . ?
O52 Ni13 O59 95.5(4) . . ?
O52 Ni13 O58 81.2(4) . . ?
O52 Ni13 O48 83.0(4) . . ?
O44 Ni15 Ni16 44.5(3) . . ?
O44 Ni15 O48 87.7(4) . . ?
O44 Ni15 O49 170.1(4) . . ?
O44 Ni15 O52 85.4(4) . . ?
O44 Ni15 O43 95.8(4) . . ?
O44 Ni15 O55 87.3(4) . . ?
O48 Ni15 Ni16 92.6(3) . . ?
O49 Ni15 Ni16 137.8(3) . . ?
O49 Ni15 O48 82.7(4) . . ?
O49 Ni15 O52 95.5(4) . . ?
O49 Ni15 O43 81.7(4) . . ?
O49 Ni15 O55 102.5(4) . . ?
O52 Ni15 Ni16 42.3(3) . . ?
O52 Ni15 O48 83.2(4) . . ?
O52 Ni15 O43 170.6(4) . . ?
O52 Ni15 O55 93.2(4) . . ?
O43 Ni15 Ni16 140.2(3) . . ?
O43 Ni15 O48 87.5(4) . . ?
O43 Ni15 O55 96.2(4) . . ?
O55 Ni15 Ni16 81.6(3) . . ?
O55 Ni15 O48 174.0(4) . . ?
O51 Ni11 Ni12 87.6(2) . . ?
O50 Ni11 Ni12 43.5(3) . . ?
O50 Ni11 O51 82.9(4) . . ?
O50 Ni11 O17 83.2(4) . . ?
O19 Ni11 Ni12 41.4(3) . . ?
O19 Ni11 O51 78.2(4) . . ?
O19 Ni11 O50 82.8(4) . . ?
O19 Ni11 O17 94.2(4) . . ?
O19 Ni11 N67 174.5(5) . . ?
O19 Ni11 N66 96.8(5) . . ?
O17 Ni11 Ni12 78.2(3) . . ?
O17 Ni11 O51 164.9(4) . . ?
N67 Ni11 Ni12 139.4(4) . . ?
N67 Ni11 O51 96.3(5) . . ?
N67 Ni11 O50 96.8(5) . . ?
N67 Ni11 O17 91.2(5) . . ?
N66 Ni11 Ni12 136.4(4) . . ?
N66 Ni11 O51 95.7(5) . . ?
N66 Ni11 O50 178.6(5) . . ?
N66 Ni11 O17 98.1(5) . . ?
N66 Ni11 N67 83.5(5) . . ?
O49 Ni14 O60 81.9(4) . . ?
O49 Ni14 O43 81.1(4) . . ?
O49 Ni14 N63 175.6(5) . . ?
O49 Ni14 N62 94.2(5) . . ?
O49 Ni14 O53 90.4(5) . . ?
O43 Ni14 O60 84.8(4) . . ?
N63 Ni14 O60 95.6(5) . . ?
N63 Ni14 O43 102.3(5) . . ?
N63 Ni14 O53 92.6(6) . . ?
N62 Ni14 O60 94.0(5) . . ?
N62 Ni14 O43 175.2(5) . . ?
N62 Ni14 N63 82.4(6) . . ?
N62 Ni14 O53 95.6(6) . . ?
O53 Ni14 O60 168.1(5) . . ?
O53 Ni14 O43 85.1(5) . . ?
N69 Ni0A N71 94.5(6) . . ?
N69 Ni0A N70 177.8(7) . . ?
N70 Ni0A N71 86.6(7) . . ?
N68 Ni0A N69 85.9(7) . . ?
N68 Ni0A N71 179.4(7) . . ?
N68 Ni0A N70 93.0(7) . . ?
O39 P1 O42 107.2(5) . . ?
O39 P1 O48 110.4(5) . . ?
O40 P1 O39 109.4(5) . . ?
O40 P1 O42 109.2(5) . . ?
O40 P1 O48 110.4(5) . . ?
O48 P1 O42 110.2(5) . . ?
W8 O44 Ni16 128.2(5) . . ?
W8 O44 Ni15 137.7(6) . . ?
Ni15 O44 Ni16 93.1(4) . . ?
W5 O39 W2 88.8(3) . . ?
W5 O39 W10 88.6(3) . . ?
W10 O39 W2 89.6(3) . . ?
P1 O39 W5 125.3(5) . . ?
P1 O39 W2 126.9(5) . . ?
P1 O39 W10 125.8(5) . . ?
W2 O21 W5 124.4(5) . . ?
W7 O41 W8 147.4(5) . . ?
W6 O51 Ni13 132.9(5) . . ?
W6 O51 Ni11 127.4(5) . . ?
Ni13 O51 Ni11 93.9(4) . . ?
W10 O60 Ni12 132.1(5) . . ?
W10 O60 Ni14 130.1(5) . . ?
Ni12 O60 Ni14 93.9(4) . . ?
W9 O36 W10 149.2(6) . . ?
W4 O28 W3 152.3(6) . . ?
W6 O18 W5 147.6(6) . . ?
W5 O50 Ni12 138.9(5) . . ?
W5 O50 Ni11 127.9(5) . . ?
Ni12 O50 Ni11 92.5(4) . . ?
W7 O40 W3 89.3(3) . . ?
W7 O40 W6 90.2(3) . . ?
W6 O40 W3 88.9(3) . . ?
P1 O40 W7 126.1(5) . . ?
P1 O40 W3 125.3(5) . . ?
P1 O40 W6 125.5(5) . . ?
W7 O58 Ni16 124.6(5) . . ?
W7 O58 Ni13 134.0(5) . . ?
Ni13 O58 Ni16 97.0(4) . . ?
W8 O42 W9 89.2(3) . . ?
W8 O42 W4 89.0(3) . . ?
W9 O42 W4 89.8(3) . . ?
P1 O42 W8 124.6(5) . . ?
P1 O42 W9 125.1(5) . . ?
P1 O42 W4 127.5(5) . . ?
Ni12 O48 Ni13 91.3(4) . . ?
Ni12 O48 Ni15 93.0(4) . . ?
Ni15 O48 Ni13 91.1(4) . . ?
P1 O48 Ni12 124.2(6) . . ?
P1 O48 Ni13 122.4(5) . . ?
P1 O48 Ni15 125.2(5) . . ?
W4 O24 W2 151.3(6) . . ?
Ni15 O49 Ni12 101.6(4) . . ?
Ni14 O49 Ni12 99.4(4) . . ?
Ni14 O49 Ni15 100.5(4) . . ?
W3 O31 W6 127.7(5) . . ?
W6 O46 W7 123.4(5) . . ?
W4 O30 W8 124.4(5) . . ?
Ni12 O19 Ni11 97.0(4) . . ?
Ni13 O19 Ni12 104.1(4) . . ?
Ni13 O19 Ni11 103.6(4) . . ?
W2 O23 W10 125.9(5) . . ?
W3 O32 W7 124.0(5) . . ?
Ni16 O52 Ni15 94.5(4) . . ?
Ni13 O52 Ni16 102.4(5) . . ?
Ni13 O52 Ni15 102.6(4) . . ?
C72 O54 Ni12 118.2(9) . . ?
W9 O43 Ni15 135.9(5) . . ?
W9 O43 Ni14 126.1(5) . . ?
Ni15 O43 Ni14 95.0(4) . . ?
C88 O56 Ni16 129.5(10) . . ?
C88 O55 Ni15 120.7(10) . . ?
W8 O38 W9 123.8(5) . . ?
W10 O37 W5 124.4(5) . . ?
C82A N64 Ni16 103.5(16) . . ?
C82B N64 Ni16 108.1(11) . . ?
C72 O17 Ni11 120.8(9) . . ?
C83A N65 Ni16 110.4(17) . . ?
C83B N65 Ni16 108.3(11) . . ?
C79 N67 Ni11 106.8(10) . . ?
C85A N63 Ni14 111.7(15) . . ?
C85B N63 Ni14 107.8(19) . . ?
W3 O27 W2 153.6(6) . . ?
C80 N66 Ni11 112.2(11) . . ?
W4 O33 W9 126.4(5) . . ?
O56 C88 O55 125.7(14) . . ?
O56 C88 C75 116.3(14) . 1_455 ?
O55 C88 C75 118.0(14) . 1_455 ?
C89 N69 Ni0A 111.1(11) . . ?
C86A N62 Ni14 110.7(13) . . ?
C86B N62 Ni14 109.4(18) . . ?
C92 N71 Ni0A 108.3(12) . . ?
C73 C78 C77 119.5(14) . . ?
O54 C72 C73 115.2(13) . . ?
O17 C72 O54 126.3(13) . . ?
O17 C72 C73 118.5(13) . . ?
C74 C75 C88 118.1(14) . 1_655 ?
C74 C75 C76 119.2(14) . . ?
C76 C75 C88 122.6(14) . 1_655 ?
C78 C73 C72 119.5(13) . . ?
C78 C73 C74 120.8(14) . . ?
C74 C73 C72 119.4(13) . . ?
O61 C77 C78 118.2(14) . . ?
O61 C77 C76 121.6(14) . . ?
C76 C77 C78 120.1(14) . . ?
C75 C74 C73 119.5(14) . . ?
C77 C76 C75 120.6(14) . . ?
C93 N70 Ni0A 109.7(12) . . ?
N70 C93 C92 104.4(16) . . ?
N69 C89 C90 111.0(16) . . ?
N71 C92 C93 110.4(17) . . ?
N71 C92 C94 114.5(17) . . ?
C93 C92 C94 106.8(18) . . ?
C89 C90 C91 115.4(19) . . ?
N68 C90 C89 108.3(17) . . ?
N68 C90 C91 114.6(19) . . ?
C90 N68 Ni0A 110.7(13) . . ?
N64 C82A C83A 107(3) . . ?
N65 C83A C82A 107(3) . . ?
N65 C83A C84 113(3) . . ?
C82A C83A C84 106(3) . . ?
N65 C83B C82B 106.1(19) . . ?
C84 C83B N65 112.0(18) . . ?
C84 C83B C82B 113(2) . . ?
N63 C85A C86A 110(2) . . ?
N62 C86A C85A 104(2) . . ?
N62 C86A C87 115(2) . . ?
C87 C86A C85A 110(2) . . ?
N64 C82B C83B 111(2) . . ?
N62 C86B C87 110(3) . . ?
C85B C86B N62 105(3) . . ?
C85B C86B C87 108(3) . . ?
C86B C85B N63 108(4) . . ?
C80 C79 N67 116.5(16) . . ?
N66 C80 C81 118.0(16) . . ?
C79 C80 N66 109.5(16) . . ?
C79 C80 C81 114.5(18) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.262 -0.036 -0.100 236.2 69.1 ?
2 0.238 0.036 0.400 236.2 58.5 ?
3 -0.262 0.464 0.600 236.2 72.9 ?
4 -0.238 0.536 0.100 236.2 57.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.964(10)
2 0.036(10)

