#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:13:21 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179472 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/69/4336904.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4336904
loop_
_publ_author_name
'Eufemio Moreno Pineda'
'Floriana Tuna'
'Yan-Zhen Zheng'
'Richard E. P. Winpenny'
'Eric J. L. McInnes'
_publ_contact_author_address
;
School of Chemistry and Photon Science Institute, The University of Manchester,
Oxford Road, Manchester M13 9PL, .
UK
;
_publ_contact_author_name        'Richard E. P. Winpenny'
_publ_section_title
;
 Wells-Dawson Cages as Molecular Refrigerants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13702
_journal_page_last               13707
_journal_paper_doi               10.1021/ic402296t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C90 H170 Ni6 O56 P6 Y6, 2(C2 H3 N)'
_chemical_formula_sum            'C94 H176 N2 Ni6 O56 P6 Y6'
_chemical_formula_weight         3301.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-08-30
_audit_creation_method
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_audit_update_record
;
2013-09-01 # Formatted by publCIF

;
_cell_angle_alpha                104.895(4)
_cell_angle_beta                 101.521(4)
_cell_angle_gamma                100.704(4)
_cell_formula_units_Z            1
_cell_length_a                   15.5870(7)
_cell_length_b                   16.0533(7)
_cell_length_c                   16.3662(7)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    128.35(10)
_cell_measurement_theta_max      24.5190
_cell_measurement_theta_min      3.3300
_cell_volume                     3754.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      128.35(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.9832
_diffrn_measured_fraction_theta_max 0.8200
_diffrn_measurement_details
;
  1 omega  -54.00   51.00   1.0000    8.5100
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   77.0000  150.0000 105

  2 omega  -54.00   51.00   1.0000    8.5100
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   77.0000   30.0000 105

  3 omega  -54.00   51.00   1.0000    8.5100
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   77.0000  -90.0000 105
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0081935000
_diffrn_orient_matrix_UB_12      0.0470048000
_diffrn_orient_matrix_UB_13      0.0111548000
_diffrn_orient_matrix_UB_21      0.0431889000
_diffrn_orient_matrix_UB_22      0.0044993000
_diffrn_orient_matrix_UB_23      0.0272873000
_diffrn_orient_matrix_UB_31      0.0191997000
_diffrn_orient_matrix_UB_32      -0.0006421000
_diffrn_orient_matrix_UB_33      -0.0358982000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.1400
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20831
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.121
_diffrn_source                   'SuperNova (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    3.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear ? yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       block
_exptl_crystal_F_000             1694
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.845
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         15099
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0710P)²+5.1526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8632
_reflns_number_total             15099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic402296t_si_007.cif
_cod_data_source_block           Ni6Y6P6_methyl
_cod_database_code               4336904
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.65293(5) 0.87325(5) 0.09381(5) 0.02499(19) Uani 1 1 d . . . . .
Y2 Y 0.62870(5) 0.88572(5) -0.14120(5) 0.02503(19) Uani 1 1 d . . . . .
Y3 Y 0.32150(6) 0.79602(6) 0.02118(6) 0.0418(2) Uani 1 1 d . . . . .
Ni4 Ni 0.42095(7) 0.81595(7) -0.29102(6) 0.0266(2) Uani 1 1 d . . . . .
Ni5 Ni 0.71750(7) 1.06450(6) 0.26966(6) 0.0261(2) Uani 1 1 d . . . . .
Ni6 Ni 0.26136(7) 0.76046(7) -0.18507(6) 0.0280(3) Uani 1 1 d . . . . .
P7 P 0.49561(13) 0.96726(13) 0.18561(13) 0.0252(5) Uani 1 1 d . . . . .
P8 P 0.47622(13) 0.75458(13) -0.11182(13) 0.0247(5) Uani 1 1 d . . . . .
P9 P 0.76058(13) 1.04367(13) 0.07400(13) 0.0236(5) Uani 1 1 d . . . . .
O10 O 0.3381(3) 0.8518(3) -0.2178(3) 0.0218(11) Uani 1 1 d . . . . .
O11 O 0.7598(3) 1.0187(3) 0.1577(3) 0.0232(12) Uani 1 1 d . . . . .
O1 O 0.2677(3) 0.8713(3) -0.0719(3) 0.0271(12) Uani 1 1 d . . . . .
O2 O 0.5936(3) 0.9662(3) 0.1856(3) 0.0258(12) Uani 1 1 d . . . . .
O3 O 0.3860(3) 0.7636(3) -0.0929(3) 0.0290(13) Uani 1 1 d . . . . .
O4 O 0.5554(3) 0.8251(3) -0.0431(3) 0.0305(13) Uani 1 1 d . . . . .
O5 O 0.6948(3) 0.9628(3) 0.0023(3) 0.0297(13) Uani 1 1 d . . . . .
O6 O 0.4846(3) 1.0629(3) 0.2069(3) 0.0274(12) Uani 1 1 d . . . . .
O7 O 0.3502(4) 0.8860(4) -0.3665(3) 0.0337(14) Uani 1 1 d . . . . .
O8 O 0.4885(3) 0.7671(3) -0.1989(3) 0.0259(12) Uani 1 1 d . . . . .
O9 O 0.7373(4) 0.7932(4) 0.0259(4) 0.0411(15) Uani 1 1 d . . . . .
O12 O 0.7202(4) 0.7971(4) -0.1118(4) 0.0424(15) Uani 1 1 d . . . . .
O13 O 0.7641(4) 0.9784(4) 0.3266(3) 0.0372(14) Uani 1 1 d . . . . .
O14 O 0.4016(4) 0.7204(4) 0.0870(4) 0.0475(16) Uani 1 1 d . . . . .
O15 O 0.2417(4) 0.8501(4) 0.1080(4) 0.0449(16) Uani 1 1 d . . . . .
O19 O 0.2640(4) 0.6509(4) -0.2744(4) 0.0443(16) Uani 1 1 d . . . . .
O20 O 0.5014(4) 0.7874(4) -0.3711(3) 0.0405(15) Uani 1 1 d . . . . .
O16 O 0.7244(4) 1.0023(4) -0.1530(4) 0.0381(14) Uani 1 1 d . . . . .
O17 O 0.4321(4) 0.9120(4) 0.0981(3) 0.0396(15) Uani 1 1 d . . . . .
O18 O 0.5498(4) 0.7658(4) 0.1070(4) 0.0423(15) Uani 1 1 d . . . . .
O1A O 0.3348(4) 0.7011(4) -0.3650(3) 0.0390(15) Uani 1 1 d . . . . .
O1B O 0.7374(4) 0.8566(4) 0.2142(4) 0.0435(15) Uani 1 1 d . . . . .
O1C O 0.1377(3) 0.7625(4) -0.2485(4) 0.0358(14) Uani 1 1 d . . . . .
O1D O 0.8332(4) 1.1556(4) 0.3373(3) 0.0362(14) Uani 1 1 d . . . . .
O1E O 0.6369(4) 0.8201(4) -0.2786(3) 0.0375(14) Uani 1 1 d . . . . .
O1F O 0.2082(4) 0.6951(4) -0.1059(4) 0.0479(16) Uani 1 1 d . . . . .
C5 C 0.8846(5) 1.2074(6) 0.3112(5) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.2845(6) 0.6426(6) -0.3475(6) 0.043(2) Uani 1 1 d . . . . .
O1G O 0.2122(6) 0.6550(5) 0.0106(5) 0.086(3) Uani 1 1 d . . . . .
C8 C 0.8726(5) 1.0547(6) 0.0601(5) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.9124 1.0471 0.1107 0.060 Uiso 1 1 calc R U . . .
H8B H 0.8952 1.1139 0.0551 0.060 Uiso 1 1 calc R U . . .
H8C H 0.8718 1.0091 0.0068 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7680(6) 1.0766(7) -0.1519(6) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.7740(6) 0.9028(6) 0.2927(5) 0.035(2) Uani 1 1 d . . . . .
C11 C 0.5823(6) 0.7845(7) -0.3515(6) 0.047(3) Uani 1 1 d . . . . .
C12 C 0.4870(6) 0.6460(5) -0.1134(6) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.4944 0.6148 -0.1705 0.061 Uiso 1 1 calc R U . . .
H12B H 0.4327 0.6129 -0.1034 0.061 Uiso 1 1 calc R U . . .
H12C H 0.5401 0.6504 -0.0673 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4821(7) 0.7135(6) 0.1119(5) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.8362(6) 0.8643(6) 0.3496(6) 0.043(2) Uani 1 1 d . . . . .
C15 C 0.4686(6) 0.9240(6) 0.2699(5) 0.039(2) Uani 1 1 d . . . . .
H15A H 0.4756 0.8630 0.2584 0.059 Uiso 1 1 calc R U . . .
H15B H 0.4060 0.9241 0.2710 0.059 Uiso 1 1 calc R U . . .
H15C H 0.5094 0.9612 0.3266 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7573(6) 0.7766(5) -0.0464(6) 0.038(2) Uani 1 1 d . . . . .
C17 C 0.9853(6) 1.2339(6) 0.3599(6) 0.042(2) Uani 1 1 d . . . . .
C19 C 0.8306(6) 0.7273(6) -0.0587(6) 0.049(3) Uani 1 1 d D . . . .
C20 C 0.3238(6) 0.8601(6) -0.4482(6) 0.042(2) Uani 1 1 d . . . . .
O1H O 0.3669(7) 0.8113(7) -0.4975(5) 0.108(3) Uani 1 1 d . . . . .
H1H H 0.3507 0.8118 -0.5495 0.162 Uiso 1 1 calc R U . . .
C2 C 0.8379(8) 1.0761(9) -0.2067(8) 0.079(3) Uani 1 1 d . . . . .
C3 C 0.4963(7) 0.6391(6) 0.1525(6) 0.054(3) Uani 1 1 d . . . . .
C4 C 0.1834(7) 0.6371(7) -0.0733(8) 0.057(3) Uani 1 1 d . . . . .
C1 C 1.0379(6) 1.3107(7) 0.3387(7) 0.068(3) Uani 1 1 d . . . . .
H1A H 1.0326 1.2943 0.2756 0.101 Uiso 1 1 calc R U . . .
H1B H 1.1017 1.3249 0.3706 0.101 Uiso 1 1 calc R U . . .
H1C H 1.0138 1.3628 0.3561 0.101 Uiso 1 1 calc R U . . .
C7 C 0.2443(7) 0.8829(8) -0.4942(6) 0.070(3) Uani 1 1 d . . . . .
H7A H 0.1911 0.8594 -0.4759 0.105 Uiso 1 1 calc R U . . .
H7B H 0.2336 0.8566 -0.5576 0.105 Uiso 1 1 calc R U . . .
H7C H 0.2553 0.9477 -0.4798 0.105 Uiso 1 1 calc R U . . .
C18 C 0.5789(7) 0.6077(7) 0.1333(8) 0.070(3) Uani 1 1 d . . . . .
H18A H 0.5701 0.5853 0.0698 0.105 Uiso 1 1 calc R U . . .
H18B H 0.5869 0.5600 0.1591 0.105 Uiso 1 1 calc R U . . .
H18C H 0.6328 0.6577 0.1586 0.105 Uiso 1 1 calc R U . . .
C1A C 0.1298(7) 0.5457(7) -0.1227(7) 0.061(3) Uani 1 1 d . . . . .
C1B C 0.9969(7) 1.2555(8) 0.4568(6) 0.073(3) Uani 1 1 d . . . . .
H1BA H 0.9698 1.3049 0.4769 0.109 Uiso 1 1 calc R U . . .
H1BB H 1.0615 1.2725 0.4868 0.109 Uiso 1 1 calc R U . . .
H1BC H 0.9669 1.2031 0.4700 0.109 Uiso 1 1 calc R U . . .
C1C C 0.9046(8) 1.0268(8) -0.1790(8) 0.081(4) Uani 1 1 d . . . . .
H1CA H 0.9364 1.0557 -0.1170 0.122 Uiso 1 1 calc R U . . .
H1CB H 0.9484 1.0269 -0.2144 0.122 Uiso 1 1 calc R U . . .
H1CC H 0.8730 0.9653 -0.1873 0.122 Uiso 1 1 calc R U . . .
C1D C 0.0744(9) 0.5010(8) -0.0741(9) 0.096(4) Uani 1 1 d . . . . .
H1DA H 0.1142 0.4979 -0.0210 0.144 Uiso 1 1 calc R U . . .
H1DB H 0.0416 0.4406 -0.1114 0.144 Uiso 1 1 calc R U . . .
H1DC H 0.0311 0.5351 -0.0579 0.144 Uiso 1 1 calc R U . . .
C1E C 0.5139(10) 0.6825(9) 0.2495(7) 0.095(5) Uani 1 1 d . . . . .
H1EA H 0.5679 0.7324 0.2696 0.142 Uiso 1 1 calc R U . . .
H1EB H 0.5237 0.6389 0.2804 0.142 Uiso 1 1 calc R U . . .
H1EC H 0.4618 0.7045 0.2616 0.142 Uiso 1 1 calc R U . . .
C1F C 0.2422(8) 0.5539(8) -0.4176(7) 0.077(4) Uani 1 1 d D . . . .
C1G C 1.0211(7) 1.1511(8) 0.3263(8) 0.083(4) Uani 1 1 d . . . . .
H1GA H 0.9877 1.1003 0.3396 0.124 Uiso 1 1 calc R U . . .
H1GB H 1.0856 1.1637 0.3553 0.124 Uiso 1 1 calc R U . . .
H1GC H 1.0126 1.1368 0.2629 0.124 Uiso 1 1 calc R U . . .
C1H C 0.9016(14) 0.7790(14) -0.0881(14) 0.090(4) Uani 0.681(8) 1 d . . P A 1
H1HA H 0.8742 0.7878 -0.1435 0.135 Uiso 0.681(8) 1 calc R U P A 1
H1HB H 0.9479 0.7461 -0.0964 0.135 Uiso 0.681(8) 1 calc R U P A 1
H1HC H 0.9296 0.8369 -0.0436 0.135 Uiso 0.681(8) 1 calc R U P A 1
C1I C 0.4134(8) 0.5633(7) 0.1207(8) 0.081(4) Uani 1 1 d . . . . .
H1IA H 0.3623 0.5847 0.1368 0.122 Uiso 1 1 calc R U . . .
H1IB H 0.4241 0.5169 0.1475 0.122 Uiso 1 1 calc R U . . .
H1IC H 0.3996 0.5387 0.0568 0.122 Uiso 1 1 calc R U . . .
C1J C 0.8863(10) 1.1713(9) -0.1954(12) 0.131(7) Uani 1 1 d . . . . .
H1JA H 0.8421 1.2030 -0.2148 0.196 Uiso 1 1 calc R U . . .
H1JB H 0.9303 1.1709 -0.2307 0.196 Uiso 1 1 calc R U . . .
H1JC H 0.9178 1.2014 -0.1336 0.196 Uiso 1 1 calc R U . . .
C1K C 0.1994(10) 0.4936(8) -0.1486(10) 0.111(5) Uani 1 1 d . . . . .
H1KA H 0.2313 0.5207 -0.1848 0.167 Uiso 1 1 calc R U . . .
H1KB H 0.1680 0.4315 -0.1817 0.167 Uiso 1 1 calc R U . . .
H1KC H 0.2431 0.4954 -0.0955 0.167 Uiso 1 1 calc R U . . .
C1M C 0.0643(9) 0.5563(10) -0.2051(8) 0.106(5) Uani 1 1 d . . . . .
H1MA H 0.0263 0.5953 -0.1851 0.159 Uiso 1 1 calc R U . . .
H1MB H 0.0258 0.4977 -0.2418 0.159 Uiso 1 1 calc R U . . .
H1MC H 0.1004 0.5823 -0.2392 0.159 Uiso 1 1 calc R U . . .
C1O C 0.2599(19) 0.555(2) -0.5039(14) 0.118(5) Uani 0.681(8) 1 d D . P A 1
H1OA H 0.2349 0.6003 -0.5233 0.177 Uiso 0.681(8) 1 calc R U P A 1
H1OB H 0.2311 0.4963 -0.5472 0.177 Uiso 0.681(8) 1 calc R U P A 1
H1OC H 0.3252 0.5683 -0.4977 0.177 Uiso 0.681(8) 1 calc R U P A 1
C1P C 0.7832(10) 1.0260(12) -0.3014(8) 0.130(6) Uani 1 1 d . . . . .
H1PA H 0.7525 0.9655 -0.3052 0.196 Uiso 1 1 calc R U . . .
H1PB H 0.8240 1.0231 -0.3399 0.196 Uiso 1 1 calc R U . . .
H1PC H 0.7381 1.0573 -0.3196 0.196 Uiso 1 1 calc R U . . .
C1Q C 0.8622(13) 0.9196(12) 0.4472(11) 0.081(3) Uani 0.681(8) 1 d . . P A 1
H1QA H 0.8936 0.9808 0.4542 0.122 Uiso 0.681(8) 1 calc R U P A 1
H1QB H 0.9020 0.8932 0.4815 0.122 Uiso 0.681(8) 1 calc R U P A 1
H1QC H 0.8073 0.9197 0.4678 0.122 Uiso 0.681(8) 1 calc R U P A 1
C1R C 0.7905(12) 0.7685(12) 0.3383(12) 0.081(3) Uani 0.681(8) 1 d . . P A 1
H1RA H 0.7337 0.7662 0.3558 0.122 Uiso 0.681(8) 1 calc R U P A 1
H1RB H 0.8305 0.7443 0.3750 0.122 Uiso 0.681(8) 1 calc R U P A 1
H1RC H 0.7776 0.7330 0.2768 0.122 Uiso 0.681(8) 1 calc R U P A 1
C1T C 0.9212(12) 0.8708(13) 0.3203(12) 0.081(3) Uani 0.681(8) 1 d . . P A 1
H1TA H 0.9073 0.8362 0.2584 0.122 Uiso 0.681(8) 1 calc R U P A 1
H1TB H 0.9635 0.8471 0.3554 0.122 Uiso 0.681(8) 1 calc R U P A 1
H1TC H 0.9488 0.9333 0.3279 0.122 Uiso 0.681(8) 1 calc R U P A 1
C1U C 0.8771(12) 0.7161(13) 0.0288(10) 0.090(4) Uani 0.681(8) 1 d D . P A 1
H1UA H 0.9048 0.7749 0.0720 0.135 Uiso 0.681(8) 1 calc R U P A 1
H1UB H 0.9240 0.6841 0.0200 0.135 Uiso 0.681(8) 1 calc R U P A 1
H1UC H 0.8321 0.6822 0.0500 0.135 Uiso 0.681(8) 1 calc R U P A 1
C1V C 0.7907(12) 0.6383(10) -0.1285(12) 0.090(4) Uani 0.681(8) 1 d D . P A 1
H1VA H 0.7441 0.6023 -0.1107 0.135 Uiso 0.681(8) 1 calc R U P A 1
H1VB H 0.8385 0.6073 -0.1362 0.135 Uiso 0.681(8) 1 calc R U P A 1
H1VC H 0.7636 0.6475 -0.1839 0.135 Uiso 0.681(8) 1 calc R U P A 1
C1W C 0.1428(10) 0.5246(13) -0.4242(13) 0.118(5) Uani 0.681(8) 1 d D . P A 1
H1WA H 0.1347 0.5197 -0.3676 0.177 Uiso 0.681(8) 1 calc R U P A 1
H1WB H 0.1168 0.4666 -0.4691 0.177 Uiso 0.681(8) 1 calc R U P A 1
H1WC H 0.1123 0.5685 -0.4402 0.177 Uiso 0.681(8) 1 calc R U P A 1
C1X C 0.2905(14) 0.4893(12) -0.3828(13) 0.118(5) Uani 0.681(8) 1 d D . P A 1
H1XA H 0.3557 0.5091 -0.3756 0.177 Uiso 0.681(8) 1 calc R U P A 1
H1XB H 0.2672 0.4292 -0.4247 0.177 Uiso 0.681(8) 1 calc R U P A 1
H1XC H 0.2791 0.4885 -0.3263 0.177 Uiso 0.681(8) 1 calc R U P A 1
C1Z C 0.854(3) 0.774(3) 0.293(2) 0.081(3) Uani 0.319(8) 1 d . . P A 2
H1ZA H 0.7961 0.7287 0.2660 0.122 Uiso 0.319(8) 1 calc R U P A 2
H1ZB H 0.8947 0.7518 0.3310 0.122 Uiso 0.319(8) 1 calc R U P A 2
H1ZC H 0.8811 0.7859 0.2466 0.122 Uiso 0.319(8) 1 calc R U P A 2
C21 C 0.931(3) 0.927(3) 0.388(3) 0.081(3) Uani 0.319(8) 1 d . . P A 2
H21A H 0.9580 0.9346 0.3396 0.122 Uiso 0.319(8) 1 calc R U P A 2
H21B H 0.9695 0.9020 0.4248 0.122 Uiso 0.319(8) 1 calc R U P A 2
H21C H 0.9275 0.9853 0.4224 0.122 Uiso 0.319(8) 1 calc R U P A 2
C22 C 0.787(3) 0.840(3) 0.408(3) 0.081(3) Uani 0.319(8) 1 d . . P A 2
H22A H 0.7721 0.8928 0.4420 0.122 Uiso 0.319(8) 1 calc R U P A 2
H22B H 0.8231 0.8158 0.4473 0.122 Uiso 0.319(8) 1 calc R U P A 2
H22C H 0.7305 0.7951 0.3738 0.122 Uiso 0.319(8) 1 calc R U P A 2
N23 N 0.2949(11) 0.7270(11) -0.6876(8) 0.149(6) Uani 1 1 d . . . . .
C1L C 0.1839(11) 0.6034(11) -0.8144(10) 0.146(7) Uani 1 1 d . . . . .
H1LA H 0.1940 0.6108 -0.8696 0.219 Uiso 1 1 calc R U . . .
H1LB H 0.1226 0.6080 -0.8118 0.219 Uiso 1 1 calc R U . . .
H1LC H 0.1909 0.5449 -0.8110 0.219 Uiso 1 1 calc R U . . .
C1N C 0.2476(12) 0.6707(13) -0.7433(10) 0.129(7) Uani 1 1 d . . . . .
C1S C 0.228(3) 0.4696(18) -0.392(3) 0.118(5) Uani 0.319(8) 1 d D . P A 2
H1SA H 0.2857 0.4649 -0.3589 0.177 Uiso 0.319(8) 1 calc R U P A 2
H1SB H 0.2032 0.4180 -0.4445 0.177 Uiso 0.319(8) 1 calc R U P A 2
H1SC H 0.1853 0.4711 -0.3550 0.177 Uiso 0.319(8) 1 calc R U P A 2
C1Y C 0.286(4) 0.540(5) -0.493(3) 0.118(5) Uani 0.319(8) 1 d D . P A 2
H1YA H 0.2807 0.5858 -0.5216 0.177 Uiso 0.319(8) 1 calc R U P A 2
H1YB H 0.2561 0.4809 -0.5358 0.177 Uiso 0.319(8) 1 calc R U P A 2
H1YC H 0.3504 0.5425 -0.4710 0.177 Uiso 0.319(8) 1 calc R U P A 2
C33 C 0.1484(17) 0.564(3) -0.459(3) 0.118(5) Uani 0.319(8) 1 d D . P A 2
H33A H 0.1146 0.5748 -0.4150 0.177 Uiso 0.319(8) 1 calc R U P A 2
H33B H 0.1152 0.5092 -0.5067 0.177 Uiso 0.319(8) 1 calc R U P A 2
H33C H 0.1558 0.6141 -0.4833 0.177 Uiso 0.319(8) 1 calc R U P A 2
C23 C 0.828(3) 0.661(2) -0.009(2) 0.090(4) Uani 0.319(8) 1 d D . P A 2
H23A H 0.8383 0.6918 0.0534 0.135 Uiso 0.319(8) 1 calc R U P A 2
H23B H 0.8752 0.6293 -0.0173 0.135 Uiso 0.319(8) 1 calc R U P A 2
H23C H 0.7687 0.6181 -0.0306 0.135 Uiso 0.319(8) 1 calc R U P A 2
C31 C 0.914(2) 0.803(2) -0.042(3) 0.090(4) Uani 0.319(8) 1 d D . P A 2
H31A H 0.9032 0.8354 -0.0850 0.135 Uiso 0.319(8) 1 calc R U P A 2
H31B H 0.9666 0.7786 -0.0476 0.135 Uiso 0.319(8) 1 calc R U P A 2
H31C H 0.9265 0.8444 0.0171 0.135 Uiso 0.319(8) 1 calc R U P A 2
C46 C 0.808(2) 0.678(2) -0.1584(11) 0.090(4) Uani 0.319(8) 1 d D . P A 2
H46A H 0.7490 0.6358 -0.1770 0.135 Uiso 0.319(8) 1 calc R U P A 2
H46B H 0.8546 0.6466 -0.1702 0.135 Uiso 0.319(8) 1 calc R U P A 2
H46C H 0.8072 0.7219 -0.1908 0.135 Uiso 0.319(8) 1 calc R U P A 2
C24 C 0.7175(8) 0.7523(13) -0.4074(10) 0.182(6) Uani 1 1 d D . . . .
H24A H 0.7365 0.8127 -0.4110 0.272 Uiso 1 1 calc R U . . .
H24B H 0.7340 0.7103 -0.4530 0.272 Uiso 1 1 calc R U . . .
H24C H 0.7477 0.7501 -0.3497 0.272 Uiso 1 1 calc R U . . .
C25 C 0.6173(7) 0.7277(9) -0.4203(7) 0.079(3) Uani 1 1 d D . . . .
C26 C 0.5590(9) 0.6976(13) -0.5104(8) 0.182(6) Uani 1 1 d D . . . .
H26A H 0.4997 0.6627 -0.5121 0.272 Uiso 1 1 calc R U . . .
H26B H 0.5869 0.6607 -0.5494 0.272 Uiso 1 1 calc R U . . .
H26C H 0.5517 0.7495 -0.5296 0.272 Uiso 1 1 calc R U . . .
C27 C 0.5943(10) 0.6366(11) -0.3973(10) 0.182(6) Uani 1 1 d D . . . .
H27A H 0.6263 0.6457 -0.3365 0.272 Uiso 1 1 calc R U . . .
H27B H 0.6135 0.5907 -0.4365 0.272 Uiso 1 1 calc R U . . .
H27C H 0.5290 0.6175 -0.4047 0.272 Uiso 1 1 calc R U . . .
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ni5 Y1 Y2 120.73(3) . .
P9 Y1 Y2 63.40(4) . .
P9 Y1 Ni5 61.59(4) . .
O11 Y1 Y2 92.84(11) . .
O11 Y1 Ni5 36.45(11) . .
O11 Y1 P9 29.47(11) . .
O2 Y1 Y2 118.33(12) . .
O2 Y1 Ni5 38.70(12) . .
O2 Y1 P9 85.45(13) . .
O2 Y1 O11 70.69(16) . .
O2 Y1 O5 101.35(17) . .
O4 Y1 Y2 36.83(13) . .
O4 Y1 Ni5 135.99(13) . .
O4 Y1 P9 96.23(14) . .
O4 Y1 O11 124.59(17) . .
O4 Y1 O2 108.02(18) . .
O4 Y1 O5 67.56(17) . .
O5 Y1 Y2 33.75(11) . .
O5 Y1 Ni5 88.88(12) . .
O5 Y1 P9 29.70(12) . .
O5 Y1 O11 59.16(16) . .
O9 Y1 Y2 69.11(14) . .
O9 Y1 Ni5 130.35(15) . .
O9 Y1 P9 90.69(16) . .
O9 Y1 O11 100.87(19) . .
O9 Y1 O2 168.33(19) . .
O9 Y1 O4 83.32(19) . .
O9 Y1 O5 80.14(19) . .
O18 Y1 Y2 114.69(15) . .
O18 Y1 Ni5 113.70(15) . .
O18 Y1 P9 166.86(16) . .
O18 Y1 O11 149.65(18) . .
O18 Y1 O2 84.5(2) . .
O18 Y1 O4 79.0(2) . .
O18 Y1 O5 146.22(19) . .
O18 Y1 O9 100.8(2) . .
O18 Y1 O1B 83.4(2) . .
O1B Y1 Y2 148.81(16) . .
O1B Y1 Ni5 67.52(15) . .
O1B Y1 P9 104.57(16) . .
O1B Y1 O11 78.44(19) . .
O1B Y1 O2 87.26(19) . .
O1B Y1 O4 155.2(2) . .
O1B Y1 O5 129.8(2) . .
O1B Y1 O9 83.1(2) . .
Ni4 Y2 Y1 121.00(3) . .
P8 Y2 Y1 63.21(4) . .
P8 Y2 Ni4 61.28(4) . .
O4 Y2 Y1 34.24(12) . .
O4 Y2 Ni4 87.54(12) . .
O4 Y2 P8 29.50(12) . .
O4 Y2 O8 59.09(16) . .
O5 Y2 Y1 36.32(12) . .
O5 Y2 Ni4 140.60(14) . .
O5 Y2 P8 96.92(13) . .
O5 Y2 O4 67.54(17) . .
O5 Y2 O6 114.92(18) . 2_675
O5 Y2 O8 126.19(17) . .
O6 Y2 Y1 121.06(12) 2_675 .
O6 Y2 Ni4 37.58(12) 2_675 .
O6 Y2 P8 85.16(13) 2_675 .
O6 Y2 O4 99.77(17) 2_675 .
O6 Y2 O8 70.24(17) 2_675 .
O8 Y2 Y1 92.68(12) . .
O8 Y2 Ni4 36.45(12) . .
O8 Y2 P8 29.61(12) . .
O12 Y2 Y1 68.96(14) . .
O12 Y2 Ni4 125.43(16) . .
O12 Y2 P8 87.55(16) . .
O12 Y2 O4 81.22(19) . .
O12 Y2 O5 81.9(2) . .
O12 Y2 O6 162.3(2) . 2_675
O12 Y2 O8 95.9(2) . .
O12 Y2 O1E 80.5(2) . .
O16 Y2 Y1 114.79(14) . .
O16 Y2 Ni4 115.26(14) . .
O16 Y2 P8 168.15(15) . .
O16 Y2 O4 145.54(18) . .
O16 Y2 O5 79.03(19) . .
O16 Y2 O6 86.49(19) . 2_675
O16 Y2 O8 150.86(18) . .
O16 Y2 O12 102.8(2) . .
O16 Y2 O1E 83.2(2) . .
O1E Y2 Y1 147.02(15) . .
O1E Y2 Ni4 67.57(14) . .
O1E Y2 P8 104.55(15) . .
O1E Y2 O4 130.84(19) . .
O1E Y2 O5 151.48(19) . .
O1E Y2 O6 85.78(19) . 2_675
O1E Y2 O8 77.99(18) . .
O1 Y3 Ni6 43.30(12) . .
O1 Y3 O1F 69.26(19) . .
O1 Y3 O1G 114.5(2) . .
O1 Y3 C4 92.3(3) . .
O3 Y3 Ni6 43.49(12) . .
O3 Y3 O1 74.15(17) . .
O3 Y3 O1F 71.0(2) . .
O3 Y3 O1G 106.9(2) . .
O3 Y3 C4 86.5(3) . .
O14 Y3 Ni6 125.03(16) . .
O14 Y3 O1 163.3(2) . .
O14 Y3 O3 89.6(2) . .
O14 Y3 O1F 109.8(2) . .
O14 Y3 O1G 73.7(3) . .
O14 Y3 C4 90.7(3) . .
O15 Y3 Ni6 122.24(16) . .
O15 Y3 O1 88.9(2) . .
O15 Y3 O3 163.0(2) . .
O15 Y3 O14 107.3(2) . .
O15 Y3 O1F 103.3(2) . .
O15 Y3 O1G 79.9(3) . .
O15 Y3 C4 94.3(3) . .
O17 Y3 Ni6 117.61(16) . .
O17 Y3 O1 91.5(2) . .
O17 Y3 O3 93.6(2) . .
O17 Y3 O14 85.3(2) . .
O17 Y3 O15 86.7(2) . .
O17 Y3 O1F 157.8(2) . .
O17 Y3 O1G 150.2(2) . .
O17 Y3 C4 176.0(3) . .
O1F Y3 Ni6 40.44(15) . .
O1F Y3 O1G 52.0(2) . .
O1F Y3 C4 25.2(3) . .
O1G Y3 Ni6 91.95(19) . .
O1G Y3 C4 27.0(3) . .
C4 Y3 Ni6 65.0(3) . .
O10 Ni4 Y2 102.89(13) . .
O10 Ni4 O6 84.97(19) . 2_675
O10 Ni4 O7 79.80(19) . .
O10 Ni4 O8 92.08(19) . .
O10 Ni4 O20 174.7(2) . .
O6 Ni4 Y2 40.42(13) 2_675 .
O6 Ni4 O7 91.97(19) 2_675 .
O7 Ni4 Y2 130.42(15) . .
O8 Ni4 Y2 44.75(14) . .
O8 Ni4 O6 80.59(19) . 2_675
O8 Ni4 O7 169.49(19) . .
O20 Ni4 Y2 79.64(16) . .
O20 Ni4 O6 94.2(2) . 2_675
O20 Ni4 O7 95.0(2) . .
O20 Ni4 O8 93.0(2) . .
O1A Ni4 Y2 137.53(17) . .
O1A Ni4 O10 94.7(2) . .
O1A Ni4 O6 177.5(2) . 2_675
O1A Ni4 O7 90.4(2) . .
O1A Ni4 O8 97.0(2) . .
O1A Ni4 O20 86.4(2) . .
O10 Ni5 Y1 101.71(13) 2_675 .
O10 Ni5 O11 90.26(19) 2_675 .
O10 Ni5 O2 83.26(19) 2_675 .
O10 Ni5 O7 79.9(2) 2_675 2_675
O10 Ni5 O13 174.9(2) 2_675 .
O10 Ni5 O1D 94.5(2) 2_675 .
O11 Ni5 Y1 44.20(13) . .
O11 Ni5 O2 79.75(18) . .
O11 Ni5 O7 168.0(2) . 2_675
O2 Ni5 Y1 40.84(13) . .
O7 Ni5 Y1 130.98(15) 2_675 .
O7 Ni5 O2 92.16(19) 2_675 .
O13 Ni5 Y1 79.21(16) . .
O13 Ni5 O11 93.8(2) . .
O13 Ni5 O2 94.4(2) . .
O13 Ni5 O7 95.6(2) . 2_675
O1D Ni5 Y1 136.18(16) . .
O1D Ni5 O11 96.0(2) . .
O1D Ni5 O2 175.2(2) . .
O1D Ni5 O7 91.6(2) . 2_675
O1D Ni5 O13 88.1(2) . .
O10 Ni6 Y3 109.89(14) . .
O10 Ni6 O1 84.31(19) . .
O10 Ni6 O3 85.55(19) . .
O10 Ni6 O19 100.4(2) . .
O10 Ni6 O1C 100.8(2) . .
O10 Ni6 O1F 158.9(2) . .
O1 Ni6 Y3 46.25(13) . .
O1 Ni6 O3 78.32(19) . .
O3 Ni6 Y3 45.80(13) . .
O19 Ni6 Y3 124.76(18) . .
O19 Ni6 O1 171.0(2) . .
O19 Ni6 O3 94.3(2) . .
O19 Ni6 O1C 93.7(2) . .
O19 Ni6 O1F 95.7(2) . .
O1C Ni6 Y3 122.90(16) . .
O1C Ni6 O1 92.9(2) . .
O1C Ni6 O3 168.7(2) . .
O1C Ni6 O1F 91.6(2) . .
O1F Ni6 Y3 49.16(18) . .
O1F Ni6 O1 78.1(2) . .
O1F Ni6 O3 79.7(2) . .
O2 P7 O6 110.7(3) . .
O2 P7 C15 108.2(3) . .
O6 P7 C15 107.4(3) . .
O17 P7 O2 110.7(3) . .
O17 P7 O6 109.5(3) . .
O17 P7 C15 110.3(4) . .
O3 P8 Y2 132.0(2) . .
O3 P8 O4 111.5(3) . .
O3 P8 O8 115.5(3) . .
O3 P8 C12 108.0(4) . .
O4 P8 Y2 51.7(2) . .
O4 P8 O8 103.8(3) . .
O4 P8 C12 110.5(4) . .
O8 P8 Y2 52.12(19) . .
O8 P8 C12 107.4(3) . .
C12 P8 Y2 120.0(3) . .
O11 P9 Y1 51.81(19) . .
O11 P9 O5 103.4(3) . .
O11 P9 C8 107.9(3) . .
O1 P9 Y1 129.1(2) 2_675 .
O1 P9 O11 115.1(3) 2_675 .
O1 P9 O5 111.1(3) 2_675 .
O1 P9 C8 108.8(4) 2_675 .
O5 P9 Y1 51.5(2) . .
O5 P9 C8 110.4(4) . .
C8 P9 Y1 122.1(3) . .
Ni4 O10 Ni5 104.4(2) . 2_675
Ni6 O10 Ni4 119.2(2) . .
Ni6 O10 Ni5 119.6(2) . 2_675
Ni5 O11 Y1 99.35(19) . .
P9 O11 Y1 98.7(2) . .
P9 O11 Ni5 136.4(3) . .
Ni6 O1 Y3 90.45(18) . .
P9 O1 Y3 143.0(3) 2_675 .
P9 O1 Ni6 126.5(3) 2_675 .
Ni5 O2 Y1 100.45(19) . .
P7 O2 Y1 131.3(3) . .
P7 O2 Ni5 128.0(3) . .
Ni6 O3 Y3 90.72(18) . .
P8 O3 Y3 141.1(3) . .
P8 O3 Ni6 128.0(3) . .
Y1 O4 Y2 108.9(2) . .
P8 O4 Y1 149.0(3) . .
P8 O4 Y2 98.8(2) . .
Y2 O5 Y1 109.93(19) . .
P9 O5 Y1 98.8(2) . .
P9 O5 Y2 151.1(3) . .
Ni4 O6 Y2 102.0(2) 2_675 2_675
P7 O6 Y2 128.2(3) . 2_675
P7 O6 Ni4 129.3(3) . 2_675
Ni5 O7 Ni4 94.5(2) 2_675 .
C20 O7 Ni4 123.8(5) . .
C20 O7 Ni5 130.7(5) . 2_675
Ni4 O8 Y2 98.80(19) . .
P8 O8 Y2 98.3(2) . .
P8 O8 Ni4 135.0(3) . .
C16 O9 Y1 138.4(5) . .
C16 O12 Y2 138.0(5) . .
C10 O13 Ni5 129.9(5) . .
C13 O14 Y3 142.5(6) . .
C9 O15 Y3 141.2(6) 2_675 .
C6 O19 Ni6 129.4(6) . .
C11 O20 Ni4 128.6(5) . .
C9 O16 Y2 168.1(6) . .
P7 O17 Y3 149.0(4) . .
C13 O18 Y1 169.9(6) . .
C6 O1A Ni4 132.6(6) . .
C10 O1B Y1 137.3(6) . .
C5 O1C Ni6 129.2(5) 2_675 .
C5 O1D Ni5 129.1(5) . .
C11 O1E Y2 136.0(5) . .
Ni6 O1F Y3 90.4(2) . .
C4 O1F Y3 98.0(6) . .
C4 O1F Ni6 162.1(7) . .
O1C C5 O1D 126.8(7) 2_675 .
O1C C5 C17 117.1(8) 2_675 .
O1D C5 C17 116.0(8) . .
O19 C6 C1F 116.4(9) . .
O1A C6 O19 125.3(8) . .
O1A C6 C1F 118.4(8) . .
C4 O1G Y3 91.4(6) . .
O15 C9 C2 119.7(9) 2_675 .
O16 C9 O15 123.6(8) . 2_675
O16 C9 C2 116.7(9) . .
O13 C10 O1B 124.4(8) . .
O13 C10 C14 118.0(7) . .
O1B C10 C14 117.6(8) . .
O20 C11 C25 118.3(8) . .
O1E C11 O20 126.2(8) . .
O1E C11 C25 115.4(8) . .
O14 C13 C3 118.1(9) . .
O18 C13 O14 122.9(9) . .
O18 C13 C3 118.9(9) . .
C10 C14 C1Q 111.7(9) . .
C10 C14 C1Z 111.8(13) . .
C10 C14 C21 110.9(14) . .
C1R C14 C10 109.9(9) . .
C1R C14 C1Q 109.9(11) . .
C1T C14 C10 106.6(9) . .
C1T C14 C1Q 107.2(11) . .
C1T C14 C1R 111.5(12) . .
C21 C14 C1Z 103(2) . .
C22 C14 C10 104.9(15) . .
C22 C14 C1Z 107(2) . .
C22 C14 C21 119(2) . .
O9 C16 O12 124.7(8) . .
O9 C16 C19 119.3(8) . .
O12 C16 C19 115.9(8) . .
C5 C17 C1G 105.4(7) . .
C1 C17 C5 112.3(8) . .
C1 C17 C1G 108.2(8) . .
C1B C17 C5 110.6(8) . .
C1B C17 C1 110.5(8) . .
C1B C17 C1G 109.8(9) . .
C16 C19 C1U 110.2(9) . .
C16 C19 C31 102.7(18) . .
C16 C19 C46 106.1(15) . .
C1H C19 C16 110.5(11) . .
C1H C19 C1U 107.3(13) . .
C1H C19 C1V 107.5(12) . .
C1V C19 C16 110.1(10) . .
C1V C19 C1U 111.2(11) . .
C23 C19 C16 109.8(15) . .
C23 C19 C31 123(2) . .
C23 C19 C46 109.8(18) . .
C31 C19 C46 104.0(17) . .
O7 C20 O1H 121.5(8) . .
O7 C20 C7 121.0(8) . .
O1H C20 C7 117.5(8) . .
C1C C2 C9 110.4(10) . .
C1C C2 C1J 110.0(11) . .
C1C C2 C1P 109.0(12) . .
C1J C2 C9 109.6(10) . .
C1J C2 C1P 112.5(13) . .
C1P C2 C9 105.3(9) . .
C18 C3 C13 110.3(8) . .
C1E C3 C13 104.4(8) . .
C1E C3 C18 109.4(10) . .
C1I C3 C13 111.1(9) . .
C1I C3 C18 111.3(9) . .
C1I C3 C1E 110.1(10) . .
O1F C4 Y3 56.8(5) . .
O1F C4 O1G 117.7(9) . .
O1F C4 C1A 125.2(11) . .
O1G C4 Y3 61.6(5) . .
O1G C4 C1A 116.8(10) . .
C1A C4 Y3 166.8(7) . .
C4 C1A C1D 115.0(11) . .
C4 C1A C1K 105.3(9) . .
C4 C1A C1M 104.3(9) . .
C1D C1A C1K 110.7(10) . .
C1D C1A C1M 109.1(10) . .
C1K C1A C1M 112.4(10) . .
C6 C1F C1X 103.6(11) . .
C6 C1F C1Y 114(3) . .
C6 C1F C33 103.1(17) . .
C1O C1F C6 112.3(15) . .
C1O C1F C1W 112.3(15) . .
C1O C1F C1X 109.1(16) . .
C1W C1F C6 110.6(10) . .
C1W C1F C1X 108.5(13) . .
C1S C1F C6 119.5(18) . .
C1S C1F C1Y 108(3) . .
C1S C1F C33 107.6(19) . .
C1Y C1F C33 103(2) . .
N23 C1N C1L 176(2) . .
C11 C25 C27 98.1(9) . .
C24 C25 C11 115.3(10) . .
C24 C25 C27 106.2(12) . .
C26 C25 C11 115.8(10) . .
C26 C25 C24 118.2(11) . .
C26 C25 C27 98.5(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 Y2 3.8497(11) .
Y1 Ni5 3.4459(12) .
Y1 P9 3.062(2) .
Y1 O11 2.435(5) .
Y1 O2 2.292(5) .
Y1 O4 2.290(5) .
Y1 O5 2.426(5) .
Y1 O9 2.257(5) .
Y1 O18 2.214(6) .
Y1 O1B 2.247(5) .
Y2 Ni4 3.4383(12) .
Y2 P8 3.071(2) .
Y2 O4 2.440(5) .
Y2 O5 2.275(5) .
Y2 O6 2.279(5) 2_675
Y2 O8 2.449(5) .
Y2 O12 2.263(6) .
Y2 O16 2.242(6) .
Y2 O1E 2.264(5) .
Y3 Ni6 3.1852(13) .
Y3 O1 2.301(5) .
Y3 O3 2.284(5) .
Y3 O14 2.211(7) .
Y3 O15 2.189(6) .
Y3 O17 2.182(5) .
Y3 O1F 2.410(6) .
Y3 O1G 2.511(8) .
Y3 C4 2.852(10) .
Ni4 O10 1.994(5) .
Ni4 O6 2.144(5) 2_675
Ni4 O7 2.154(5) .
Ni4 O8 2.067(5) .
Ni4 O20 2.015(5) .
Ni4 O1A 1.988(6) .
Ni5 O10 2.000(5) 2_675
Ni5 O11 2.075(5) .
Ni5 O2 2.191(5) .
Ni5 O7 2.143(5) 2_675
Ni5 O13 2.018(5) .
Ni5 O1D 2.002(6) .
Ni6 O10 1.969(5) .
Ni6 O1 2.185(5) .
Ni6 O3 2.192(5) .
Ni6 O19 1.990(6) .
Ni6 O1C 2.009(5) .
Ni6 O1F 2.066(6) .
P7 O2 1.531(5) .
P7 O6 1.534(5) .
P7 O17 1.508(5) .
P7 C15 1.782(8) .
P8 O3 1.523(5) .
P8 O4 1.530(5) .
P8 O8 1.533(5) .
P8 C12 1.776(8) .
P9 O11 1.524(5) .
P9 O1 1.517(5) 2_675
P9 O5 1.535(5) .
P9 C8 1.788(8) .
O10 Ni5 2.000(5) 2_675
O1 P9 1.517(5) 2_675
O6 Y2 2.279(5) 2_675
O6 Ni4 2.144(5) 2_675
O7 Ni5 2.143(5) 2_675
O7 C20 1.249(9) .
O9 C16 1.258(10) .
O12 C16 1.262(10) .
O13 C10 1.250(9) .
O14 C13 1.275(10) .
O15 C9 1.265(10) 2_675
O19 C6 1.280(10) .
O20 C11 1.250(10) .
O16 C9 1.252(10) .
O18 C13 1.252(10) .
O1A C6 1.239(10) .
O1B C10 1.260(9) .
O1C C5 1.258(9) 2_675
O1D C5 1.261(10) .
O1E C11 1.241(9) .
O1F C4 1.227(12) .
C5 O1C 1.258(9) 2_675
C5 C17 1.535(11) .
C6 C1F 1.512(13) .
O1G C4 1.294(12) .
C9 O15 1.265(10) 2_675
C9 C2 1.543(14) .
C10 C14 1.533(11) .
C11 C25 1.517(13) .
C13 C3 1.537(13) .
C14 C1Q 1.544(18) .
C14 C1R 1.518(19) .
C14 C1T 1.492(19) .
C14 C1Z 1.61(4) .
C14 C21 1.54(4) .
C14 C22 1.42(4) .
C16 C19 1.522(11) .
C17 C1 1.507(13) .
C17 C1B 1.498(12) .
C17 C1G 1.551(13) .
C19 C1H 1.49(2) .
C19 C1U 1.542(14) .
C19 C1V 1.510(14) .
C19 C23 1.499(18) .
C19 C31 1.535(19) .
C19 C46 1.553(13) .
C20 O1H 1.343(11) .
C20 C7 1.474(12) .
C2 C1C 1.489(16) .
C2 C1J 1.520(16) .
C2 C1P 1.534(16) .
C3 C18 1.528(13) .
C3 C1E 1.505(14) .
C3 C1I 1.497(13) .
C4 C1A 1.474(13) .
C1A C1D 1.494(14) .
C1A C1K 1.548(15) .
C1A C1M 1.588(15) .
C1F C1O 1.494(16) .
C1F C1W 1.506(12) .
C1F C1X 1.546(16) .
C1F C1S 1.511(18) .
C1F C1Y 1.519(19) .
C1F C33 1.541(14) .
N23 C1N 1.118(19) .
C1L C1N 1.415(19) .
C24 C25 1.495(10) .
C25 C26 1.472(10) .
C25 C27 1.599(12) .
