#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:46:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179127 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308969.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_4308969
loop_
_publ_author_name
'Joachim Heinicke'
'Normen Peulecke'
'Konstantin Karaghiosoff'
'Peter Mayer'
_publ_contact_author_address
;
Institut fuer Chemie und Biochemie
Universitaet Greifswald
D-17487 Greifswald
Germany
;
_publ_contact_author_email       heinicke@uni-greifswald.de
_publ_contact_author_fax         '+49 3834 864337'
_publ_contact_author_name        'Joachim Heinicke'
_publ_contact_author_phone       '+49 3834 864319'
_publ_section_title
;
2-Phosphinophenolate Complexes: Formation and Crystal Structure of a
Novel Trinuclear μ-O Nickel(II)-Tris(PO-Chelate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2137
_journal_page_last               2139
_journal_paper_doi               10.1021/ic0484304
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'Ni, 2(Ni P3 O6 C57 H48), 6(O C4 H8)'
_chemical_formula_sum            'C138 H144 Ni3 O18 P6'
_chemical_formula_weight         2452.532
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Mayer, P.'
_audit_block_code                Ni3_C6H3OMeOPPh2_thf_fn340_klk
_audit_creation_date             25-Oct-01
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             16-Jun-04
_cell_angle_alpha                90.00
_cell_angle_beta                 101.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.344(3)
_cell_length_b                   21.235(4)
_cell_length_c                   19.134(4)
_cell_measurement_reflns_used    81959
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     6102(2)
_computing_cell_refinement       'Collect (Nonius BV, 1997-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Collect (Nonius BV, 1997-2000)'
_computing_molecular_graphics
;
ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
Plot Program for Crystal Structure Illustrations, Oak Ridge National
Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
Germany, 1995).
;
_computing_publication_material
;
PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa CCD'
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_radiation_collimation    0.60
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60037
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.18
_diffrn_source_current           75
_diffrn_source_power             4.125
_diffrn_source_type              'FR 591 generator'
_diffrn_source_voltage           55
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.9328
_exptl_absorpt_correction_T_min  0.8988
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Absorption correction with XRed, rev 1.09, STOE (Darmstadt, Germany)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.3348(4)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         13907
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1027P)²+4.1147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.2145
_reflns_number_gt                7728
_reflns_number_total             13907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484304si20050228_123800.cif
_cod_data_source_block           fn340
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4308969
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.0000 0.0000 0.03829(19) Uani 1 2 d S . .
Ni2 Ni 0.54496(3) 0.06442(2) -0.11542(3) 0.04236(17) Uani 1 1 d . . .
P1 P 0.43355(8) 0.06429(5) -0.22475(6) 0.0493(3) Uani 1 1 d . . .
P2 P 0.67395(7) 0.02376(5) -0.15495(6) 0.0474(3) Uani 1 1 d . . .
P3 P 0.57985(7) 0.17413(6) -0.09327(6) 0.0488(3) Uani 1 1 d . . .
O1 O 0.49395(17) -0.02400(13) -0.10535(14) 0.0448(7) Uani 1 1 d . . .
O2 O 0.2251(2) -0.13204(18) -0.3056(2) 0.0817(11) Uani 1 1 d . . .
O3 O 0.61718(16) 0.03825(13) -0.01684(14) 0.0409(6) Uani 1 1 d . . .
O4 O 0.9424(2) -0.08288(19) 0.02187(18) 0.0773(11) Uani 1 1 d . . .
O5 O 0.45423(17) 0.08306(13) -0.05140(14) 0.0438(6) Uani 1 1 d . . .
O6 O 0.4272(3) 0.31240(19) 0.0781(2) 0.0949(13) Uani 1 1 d . . .
C11 C 0.3351(3) 0.1156(2) -0.2425(3) 0.0539(11) Uani 1 1 d . . .
C12 C 0.2983(3) 0.1318(2) -0.1855(3) 0.0655(13) Uani 1 1 d . . .
H12 H 0.3242 0.1165 -0.1393 0.079 Uiso 1 1 calc R . .
C13 C 0.2242(4) 0.1702(3) -0.1944(4) 0.0820(16) Uani 1 1 d . . .
H13 H 0.1989 0.1805 -0.1544 0.098 Uiso 1 1 calc R . .
C14 C 0.1872(4) 0.1933(3) -0.2600(4) 0.0835(17) Uani 1 1 d . . .
H14 H 0.1365 0.2199 -0.2658 0.100 Uiso 1 1 calc R . .
C15 C 0.2228(4) 0.1782(3) -0.3177(4) 0.0830(17) Uani 1 1 d . . .
H15 H 0.1974 0.1948 -0.3634 0.100 Uiso 1 1 calc R . .
C16 C 0.2968(3) 0.1383(3) -0.3093(3) 0.0701(14) Uani 1 1 d . . .
H16 H 0.3207 0.1269 -0.3495 0.084 Uiso 1 1 calc R . .
C21 C 0.4729(3) 0.0638(2) -0.3079(2) 0.0502(10) Uani 1 1 d . . .
C22 C 0.4938(3) 0.1211(2) -0.3368(2) 0.0580(12) Uani 1 1 d . . .
H22 H 0.4831 0.1595 -0.3145 0.070 Uiso 1 1 calc R . .
C23 C 0.5302(3) 0.1224(3) -0.3978(3) 0.0704(15) Uani 1 1 d . . .
H23 H 0.5419 0.1616 -0.4180 0.084 Uiso 1 1 calc R . .
C24 C 0.5491(3) 0.0675(3) -0.4289(3) 0.0727(15) Uani 1 1 d . . .
H24 H 0.5748 0.0686 -0.4700 0.087 Uiso 1 1 calc R . .
C25 C 0.5309(3) 0.0102(3) -0.4003(3) 0.0690(14) Uani 1 1 d . . .
H25 H 0.5446 -0.0279 -0.4217 0.083 Uiso 1 1 calc R . .
C26 C 0.4922(3) 0.0083(2) -0.3398(2) 0.0561(11) Uani 1 1 d . . .
H26 H 0.4793 -0.0311 -0.3207 0.067 Uiso 1 1 calc R . .
C31 C 0.3888(3) -0.01359(19) -0.2161(2) 0.0451(10) Uani 1 1 d . . .
C32 C 0.3200(3) -0.0404(2) -0.2678(2) 0.0541(11) Uani 1 1 d . . .
H32 H 0.2945 -0.0170 -0.3093 0.065 Uiso 1 1 calc R . .
C33 C 0.2901(3) -0.0996(2) -0.2587(3) 0.0582(12) Uani 1 1 d . . .
C34 C 0.3253(3) -0.1324(2) -0.1961(3) 0.0587(12) Uani 1 1 d . . .
H34 H 0.3033 -0.1731 -0.1889 0.070 Uiso 1 1 calc R . .
C35 C 0.3912(3) -0.1065(2) -0.1449(2) 0.0514(11) Uani 1 1 d . . .
H35 H 0.4141 -0.1296 -0.1025 0.062 Uiso 1 1 calc R . .
C36 C 0.4254(3) -0.04643(19) -0.1541(2) 0.0414(9) Uani 1 1 d . . .
C37 C 0.1920(4) -0.1036(4) -0.3723(3) 0.101(2) Uani 1 1 d . . .
H37A H 0.1464 -0.1307 -0.4007 0.152 Uiso 1 1 calc R . .
H37B H 0.2408 -0.0976 -0.3977 0.152 Uiso 1 1 calc R . .
H37C H 0.1658 -0.0627 -0.3650 0.152 Uiso 1 1 calc R . .
C41 C 0.7450(3) 0.0799(2) -0.1888(3) 0.0558(11) Uani 1 1 d . . .
C42 C 0.7255(3) 0.0957(2) -0.2615(3) 0.0621(12) Uani 1 1 d . . .
H42 H 0.6769 0.0758 -0.2923 0.075 Uiso 1 1 calc R . .
C43 C 0.7749(4) 0.1393(3) -0.2886(3) 0.0812(16) Uani 1 1 d . . .
H43 H 0.7619 0.1485 -0.3382 0.097 Uiso 1 1 calc R . .
C44 C 0.8431(5) 0.1695(3) -0.2445(4) 0.098(2) Uani 1 1 d . . .
H44 H 0.8778 0.1996 -0.2634 0.117 Uiso 1 1 calc R . .
C45 C 0.8620(5) 0.1564(3) -0.1715(4) 0.103(2) Uani 1 1 d . . .
H45 H 0.9086 0.1781 -0.1405 0.124 Uiso 1 1 calc R . .
C46 C 0.8123(4) 0.1114(3) -0.1447(3) 0.0743(15) Uani 1 1 d . . .
H46 H 0.8251 0.1024 -0.0950 0.089 Uiso 1 1 calc R . .
C51 C 0.6754(3) -0.0467(2) -0.2108(2) 0.0450(10) Uani 1 1 d . . .
C52 C 0.7327(3) -0.0554(2) -0.2565(3) 0.0632(13) Uani 1 1 d . . .
H52 H 0.7743 -0.0233 -0.2610 0.076 Uiso 1 1 calc R . .
C53 C 0.7308(4) -0.1103(3) -0.2961(3) 0.0800(16) Uani 1 1 d . . .
H53 H 0.7713 -0.1154 -0.3272 0.096 Uiso 1 1 calc R . .
C54 C 0.6715(4) -0.1571(3) -0.2907(3) 0.0761(15) Uani 1 1 d . . .
H54 H 0.6698 -0.1945 -0.3183 0.091 Uiso 1 1 calc R . .
C55 C 0.6137(3) -0.1490(2) -0.2442(3) 0.0668(13) Uani 1 1 d . . .
H55 H 0.5721 -0.1811 -0.2397 0.080 Uiso 1 1 calc R . .
C56 C 0.6164(3) -0.0943(2) -0.2043(3) 0.0551(11) Uani 1 1 d . . .
H56 H 0.5772 -0.0895 -0.1721 0.066 Uiso 1 1 calc R . .
C61 C 0.7356(3) -0.00142(19) -0.0689(2) 0.0428(9) Uani 1 1 d . . .
C62 C 0.8188(3) -0.0325(2) -0.0603(2) 0.0508(11) Uani 1 1 d . . .
H62 H 0.8453 -0.0392 -0.1003 0.061 Uiso 1 1 calc R . .
C63 C 0.8608(3) -0.0528(2) 0.0060(3) 0.0554(12) Uani 1 1 d . . .
C64 C 0.8205(3) -0.0429(2) 0.0647(2) 0.0570(12) Uani 1 1 d . . .
H64 H 0.8492 -0.0576 0.1106 0.068 Uiso 1 1 calc R . .
C65 C 0.7405(3) -0.0123(2) 0.0569(2) 0.0531(11) Uani 1 1 d . . .
H65 H 0.7154 -0.0049 0.0976 0.064 Uiso 1 1 calc R . .
C66 C 0.6950(2) 0.00842(18) -0.0103(2) 0.0423(9) Uani 1 1 d . . .
C67 C 0.9853(3) -0.0931(3) -0.0355(3) 0.092(2) Uani 1 1 d . . .
H67A H 1.0422 -0.1145 -0.0181 0.137 Uiso 1 1 calc R . .
H67B H 0.9962 -0.0525 -0.0566 0.137 Uiso 1 1 calc R . .
H67C H 0.9474 -0.1193 -0.0716 0.137 Uiso 1 1 calc R . .
C71 C 0.5518(3) 0.2276(2) -0.1689(2) 0.0529(11) Uani 1 1 d . . .
C72 C 0.6125(3) 0.2354(2) -0.2131(2) 0.0583(12) Uani 1 1 d . . .
H72 H 0.6687 0.2149 -0.2018 0.070 Uiso 1 1 calc R . .
C73 C 0.5916(3) 0.2729(2) -0.2737(3) 0.0665(13) Uani 1 1 d . . .
H73 H 0.6335 0.2788 -0.3034 0.080 Uiso 1 1 calc R . .
C74 C 0.5085(4) 0.3016(3) -0.2904(3) 0.0756(15) Uani 1 1 d . . .
H74 H 0.4941 0.3280 -0.3313 0.091 Uiso 1 1 calc R . .
C75 C 0.4473(3) 0.2924(3) -0.2486(3) 0.0741(15) Uani 1 1 d . . .
H75 H 0.3899 0.3109 -0.2617 0.089 Uiso 1 1 calc R . .
C76 C 0.4684(3) 0.2565(2) -0.1878(3) 0.0610(12) Uani 1 1 d . . .
H76 H 0.4260 0.2513 -0.1584 0.073 Uiso 1 1 calc R . .
C81 C 0.6857(3) 0.2042(2) -0.0414(2) 0.0501(10) Uani 1 1 d . . .
C82 C 0.7286(3) 0.1682(2) 0.0155(2) 0.0532(11) Uani 1 1 d . . .
H82 H 0.7030 0.1294 0.0255 0.064 Uiso 1 1 calc R . .
C83 C 0.8077(3) 0.1874(2) 0.0581(3) 0.0600(12) Uani 1 1 d . . .
H83 H 0.8360 0.1619 0.0970 0.072 Uiso 1 1 calc R . .
C84 C 0.8457(3) 0.2433(3) 0.0444(3) 0.0671(14) Uani 1 1 d . . .
H84 H 0.9007 0.2564 0.0733 0.081 Uiso 1 1 calc R . .
C85 C 0.8039(4) 0.2804(3) -0.0114(3) 0.0762(15) Uani 1 1 d . . .
H85 H 0.8297 0.3194 -0.0205 0.091 Uiso 1 1 calc R . .
C86 C 0.7242(3) 0.2612(2) -0.0544(3) 0.0665(13) Uani 1 1 d . . .
H86 H 0.6959 0.2871 -0.0929 0.080 Uiso 1 1 calc R . .
C91 C 0.5030(3) 0.19030(19) -0.0355(2) 0.0463(10) Uani 1 1 d . . .
C92 C 0.4976(3) 0.2489(2) -0.0023(3) 0.0591(12) Uani 1 1 d . . .
H92 H 0.5345 0.2827 -0.0110 0.071 Uiso 1 1 calc R . .
C93 C 0.4386(3) 0.2576(2) 0.0430(3) 0.0630(13) Uani 1 1 d . . .
C94 C 0.3872(3) 0.2071(2) 0.0568(3) 0.0633(13) Uani 1 1 d . . .
H94 H 0.3476 0.2127 0.0886 0.076 Uiso 1 1 calc R . .
C95 C 0.3921(3) 0.1498(2) 0.0257(3) 0.0570(12) Uani 1 1 d . . .
H95 H 0.3555 0.1163 0.0357 0.068 Uiso 1 1 calc R . .
C96 C 0.4508(3) 0.1393(2) -0.0212(2) 0.0451(10) Uani 1 1 d . . .
C97 C 0.4785(5) 0.3634(3) 0.0665(4) 0.101(2) Uani 1 1 d . . .
H97A H 0.4642 0.3997 0.0938 0.152 Uiso 1 1 calc R . .
H97B H 0.4658 0.3738 0.0155 0.152 Uiso 1 1 calc R . .
H97C H 0.5417 0.3528 0.0819 0.152 Uiso 1 1 calc R . .
O10 O 0.6391(5) 0.1537(4) -0.5417(4) 0.173(3) Uani 1 1 d . . .
C120 C 0.6946(6) 0.2050(5) -0.5185(6) 0.155(4) Uani 1 1 d . . .
H12A H 0.7323 0.2141 -0.5535 0.186 Uiso 1 1 calc R . .
H12B H 0.7340 0.1951 -0.4721 0.186 Uiso 1 1 calc R . .
C121 C 0.6409(9) 0.2580(5) -0.5113(8) 0.186(5) Uani 1 1 d . . .
H12C H 0.6702 0.2976 -0.5209 0.223 Uiso 1 1 calc R . .
H12D H 0.6272 0.2599 -0.4630 0.223 Uiso 1 1 calc R . .
C122 C 0.5575(7) 0.2456(7) -0.5679(12) 0.290(11) Uani 1 1 d . . .
H12E H 0.5039 0.2436 -0.5467 0.348 Uiso 1 1 calc R . .
H12F H 0.5489 0.2783 -0.6056 0.348 Uiso 1 1 calc R . .
C123 C 0.5776(9) 0.1837(8) -0.5960(6) 0.219(6) Uani 1 1 d . . .
H12G H 0.5226 0.1582 -0.6090 0.263 Uiso 1 1 calc R . .
H12H H 0.6032 0.1892 -0.6391 0.263 Uiso 1 1 calc R . .
C80A C 0.0250(7) 0.0673(5) -0.2467(5) 0.151(4) Uiso 0.324(7) 1 d PD A 1
H80A H 0.0383 0.0840 -0.1973 0.181 Uiso 0.324(7) 1 calc PR A 1
H80B H 0.0096 0.1025 -0.2810 0.181 Uiso 0.324(7) 1 calc PR A 1
C81A C 0.0992(15) 0.0282(16) -0.262(2) 0.158(2) Uiso 0.324(7) 1 d PD A 1
H81A H 0.1256 -0.0005 -0.2230 0.190 Uiso 0.324(7) 1 calc PR A 1
H81B H 0.1460 0.0530 -0.2786 0.190 Uiso 0.324(7) 1 calc PR A 1
C82A C 0.0360(19) -0.0040(15) -0.3222(15) 0.158(2) Uiso 0.324(7) 1 d PD A 1
H82A H 0.0038 0.0270 -0.3568 0.190 Uiso 0.324(7) 1 calc PR A 1
H82B H 0.0676 -0.0342 -0.3476 0.190 Uiso 0.324(7) 1 calc PR A 1
C83A C -0.026(2) -0.0371(12) -0.2832(18) 0.158(2) Uiso 0.324(7) 1 d PD A 1
H83A H -0.0788 -0.0559 -0.3147 0.190 Uiso 0.324(7) 1 calc PR A 1
H83B H 0.0036 -0.0676 -0.2469 0.190 Uiso 0.324(7) 1 calc PR A 1
O7A O -0.0411(12) 0.0215(9) -0.2560(13) 0.158(2) Uiso 0.324(7) 1 d PD A 1
C82B C 0.0250(7) 0.0673(5) -0.2467(5) 0.151(4) Uiso 0.68 1 d PD A 2
H82C H -0.0162 0.0903 -0.2847 0.181 Uiso 0.676(7) 1 calc PR A 2
H82D H 0.0616 0.0982 -0.2147 0.181 Uiso 0.676(7) 1 calc PR A 2
C81B C 0.0823(10) 0.0234(7) -0.2779(10) 0.158(2) Uiso 0.676(7) 1 d PD A 2
H81C H 0.1431 0.0408 -0.2729 0.190 Uiso 0.676(7) 1 calc PR A 2
H81D H 0.0571 0.0163 -0.3292 0.190 Uiso 0.676(7) 1 calc PR A 2
C80B C 0.0841(10) -0.0371(7) -0.2364(8) 0.158(2) Uiso 0.676(7) 1 d PD A 2
H80C H 0.0804 -0.0740 -0.2686 0.190 Uiso 0.676(7) 1 calc PR A 2
H80D H 0.1394 -0.0402 -0.1994 0.190 Uiso 0.676(7) 1 calc PR A 2
O7B O 0.0098(7) -0.0340(5) -0.2055(6) 0.158(2) Uiso 0.676(7) 1 d PD A 2
C83B C -0.0257(10) 0.0258(6) -0.2054(10) 0.158(2) Uiso 0.676(7) 1 d PD A 2
H83C H -0.0194 0.0413 -0.1559 0.190 Uiso 0.676(7) 1 calc PR A 2
H83D H -0.0897 0.0253 -0.2282 0.190 Uiso 0.676(7) 1 calc PR A 2
O9 O 0.8786(16) -0.0245(14) -0.4898(16) 0.489(17) Uani 1 1 d . . .
C912 C 0.7810(10) 0.0116(6) -0.4462(7) 0.187(5) Uani 1 1 d . . .
H91A H 0.7462 0.0217 -0.4094 0.224 Uiso 1 1 calc R . .
H91B H 0.7962 0.0513 -0.4682 0.224 Uiso 1 1 calc R . .
C910 C 0.8131(10) -0.0643(7) -0.5154(9) 0.200(6) Uani 1 1 d . . .
H91C H 0.8221 -0.1055 -0.4908 0.241 Uiso 1 1 calc R . .
H91D H 0.8069 -0.0707 -0.5674 0.241 Uiso 1 1 calc R . .
C911 C 0.7334(7) -0.0296(6) -0.4983(7) 0.177(4) Uani 1 1 d . . .
H91E H 0.6993 -0.0068 -0.5402 0.213 Uiso 1 1 calc R . .
H91F H 0.6933 -0.0579 -0.4786 0.213 Uiso 1 1 calc R . .
C913 C 0.8638(10) -0.0255(11) -0.4148(10) 0.313(15) Uani 1 1 d . . .
H91G H 0.9087 -0.0021 -0.3799 0.375 Uiso 1 1 calc R . .
H91H H 0.8524 -0.0679 -0.3969 0.375 Uiso 1 1 calc R . .
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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.1500
1 0 0 0.1400
0 0 1 0.0800
0 0 -1 0.0900
-2 1 1 0.1400
2 -1 -1 0.1400
0 1 -3 0.0800
0 -1 3 0.0700
0 2 -1 0.0700
0 -2 1 0.0700
0 3 2 0.0800
0 -3 -2 0.0800
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
O3 Ni1 O3 180.00(14) 3_655 . ?
O3 Ni1 O1 100.93(10) 3_655 . ?
O3 Ni1 O1 79.07(10) . . ?
O3 Ni1 O1 79.07(10) 3_655 3_655 ?
O3 Ni1 O1 100.93(10) . 3_655 ?
O1 Ni1 O1 180.0(2) . 3_655 ?
O3 Ni1 O5 79.15(10) 3_655 3_655 ?
O3 Ni1 O5 100.85(10) . 3_655 ?
O1 Ni1 O5 101.35(11) . 3_655 ?
O1 Ni1 O5 78.65(11) 3_655 3_655 ?
O3 Ni1 O5 100.85(10) 3_655 . ?
O3 Ni1 O5 79.15(10) . . ?
O1 Ni1 O5 78.65(11) . . ?
O1 Ni1 O5 101.35(11) 3_655 . ?
O5 Ni1 O5 180.00(16) 3_655 . ?
O3 Ni1 Ni2 132.87(8) 3_655 . ?
O3 Ni1 Ni2 47.13(8) . . ?
O1 Ni1 Ni2 47.10(8) . . ?
O1 Ni1 Ni2 132.90(8) 3_655 . ?
O5 Ni1 Ni2 132.53(7) 3_655 . ?
O5 Ni1 Ni2 47.47(7) . . ?
O3 Ni1 Ni2 47.13(8) 3_655 3_655 ?
O3 Ni1 Ni2 132.87(8) . 3_655 ?
O1 Ni1 Ni2 132.90(8) . 3_655 ?
O1 Ni1 Ni2 47.10(8) 3_655 3_655 ?
O5 Ni1 Ni2 47.47(7) 3_655 3_655 ?
O5 Ni1 Ni2 132.53(7) . 3_655 ?
Ni2 Ni1 Ni2 180.00(3) . 3_655 ?
O1 Ni2 O3 79.15(11) . . ?
O1 Ni2 O5 78.73(11) . . ?
O3 Ni2 O5 79.08(10) . . ?
O1 Ni2 P3 160.21(8) . . ?
O3 Ni2 P3 92.37(8) . . ?
O5 Ni2 P3 82.14(8) . . ?
O1 Ni2 P1 82.23(8) . . ?
O3 Ni2 P1 161.07(8) . . ?
O5 Ni2 P1 94.02(8) . . ?
P3 Ni2 P1 104.23(4) . . ?
O1 Ni2 P2 93.15(8) . . ?
O3 Ni2 P2 82.46(8) . . ?
O5 Ni2 P2 160.92(8) . . ?
P3 Ni2 P2 103.52(4) . . ?
P1 Ni2 P2 102.01(5) . . ?
O1 Ni2 Ni1 47.24(7) . . ?
O3 Ni2 Ni1 47.09(7) . . ?
O5 Ni2 Ni1 47.43(7) . . ?
P3 Ni2 Ni1 114.54(3) . . ?
P1 Ni2 Ni1 115.93(3) . . ?
P2 Ni2 Ni1 114.94(4) . . ?
C31 P1 C21 106.0(2) . . ?
C31 P1 C11 104.22(19) . . ?
C21 P1 C11 104.4(2) . . ?
C31 P1 Ni2 97.82(14) . . ?
C21 P1 Ni2 117.13(14) . . ?
C11 P1 Ni2 124.70(16) . . ?
C61 P2 C41 106.1(2) . . ?
C61 P2 C51 102.83(19) . . ?
C41 P2 C51 104.2(2) . . ?
C61 P2 Ni2 97.50(13) . . ?
C41 P2 Ni2 117.76(16) . . ?
C51 P2 Ni2 125.43(14) . . ?
C91 P3 C71 106.9(2) . . ?
C91 P3 C81 102.7(2) . . ?
C71 P3 C81 104.5(2) . . ?
C91 P3 Ni2 98.16(14) . . ?
C71 P3 Ni2 117.12(15) . . ?
C81 P3 Ni2 124.87(15) . . ?
C36 O1 Ni2 121.2(2) . . ?
C36 O1 Ni1 129.7(2) . . ?
Ni2 O1 Ni1 85.66(10) . . ?
C33 O2 C37 116.9(4) . . ?
C66 O3 Ni1 126.3(2) . . ?
C66 O3 Ni2 121.1(2) . . ?
Ni1 O3 Ni2 85.78(10) . . ?
C63 O4 C67 116.5(4) . . ?
C96 O5 Ni1 126.6(2) . . ?
C96 O5 Ni2 121.2(2) . . ?
Ni1 O5 Ni2 85.10(10) . . ?
C93 O6 C97 116.8(5) . . ?
C12 C11 C16 118.8(5) . . ?
C12 C11 P1 117.3(4) . . ?
C16 C11 P1 123.9(4) . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.1(5) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C26 C21 C22 118.6(4) . . ?
C26 C21 P1 122.0(3) . . ?
C22 C21 P1 119.1(3) . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.1(5) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C36 C31 C32 120.6(4) . . ?
C36 C31 P1 116.2(3) . . ?
C32 C31 P1 123.2(3) . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 O2 126.5(5) . . ?
C32 C33 C34 119.3(4) . . ?
O2 C33 C34 114.2(4) . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 121.0(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
O1 C36 C31 122.5(4) . . ?
O1 C36 C35 119.7(4) . . ?
C31 C36 C35 117.8(4) . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 118.4(5) . . ?
C46 C41 P2 122.2(4) . . ?
C42 C41 P2 119.2(4) . . ?
C43 C42 C41 121.1(5) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 C42 120.0(6) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.1(6) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 119.4(6) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C41 C46 C45 120.9(5) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C52 C51 C56 118.4(4) . . ?
C52 C51 P2 124.4(3) . . ?
C56 C51 P2 117.2(3) . . ?
C51 C52 C53 121.1(5) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 118.7(5) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C56 C55 C54 120.3(5) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C51 C56 C55 120.8(4) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C66 C61 C62 120.8(4) . . ?
C66 C61 P2 116.6(3) . . ?
C62 C61 P2 122.5(3) . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C63 O4 125.6(4) . . ?
C62 C63 C64 119.5(4) . . ?
O4 C63 C64 114.8(4) . . ?
C65 C64 C63 121.0(4) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C66 121.0(4) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
O3 C66 C65 120.1(4) . . ?
O3 C66 C61 122.0(4) . . ?
C65 C66 C61 117.8(4) . . ?
O4 C67 H67A 109.5 . . ?
O4 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O4 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C76 118.8(4) . . ?
C72 C71 P3 118.6(3) . . ?
C76 C71 P3 122.3(3) . . ?
C73 C72 C71 120.4(4) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 119.3(5) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C75 C74 C73 120.7(5) . . ?
C75 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
C74 C75 C76 120.3(5) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C71 120.5(5) . . ?
C75 C76 H76 119.8 . . ?
C71 C76 H76 119.8 . . ?
C82 C81 C86 118.1(4) . . ?
C82 C81 P3 117.4(3) . . ?
C86 C81 P3 124.6(4) . . ?
C83 C82 C81 121.5(4) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C84 C83 C82 120.1(5) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 119.6(5) . . ?
C83 C84 H84 120.2 . . ?
C85 C84 H84 120.2 . . ?
C84 C85 C86 120.5(5) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C85 C86 C81 120.3(5) . . ?
C85 C86 H86 119.9 . . ?
C81 C86 H86 119.9 . . ?
C96 C91 C92 120.3(4) . . ?
C96 C91 P3 116.2(3) . . ?
C92 C91 P3 123.4(3) . . ?
C93 C92 C91 120.4(4) . . ?
C93 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?
O6 C93 C94 115.3(4) . . ?
O6 C93 C92 125.7(5) . . ?
C94 C93 C92 119.0(4) . . ?
C95 C94 C93 121.4(4) . . ?
C95 C94 H94 119.3 . . ?
C93 C94 H94 119.3 . . ?
C94 C95 C96 121.2(4) . . ?
C94 C95 H95 119.4 . . ?
C96 C95 H95 119.4 . . ?
O5 C96 C91 122.1(4) . . ?
O5 C96 C95 120.2(4) . . ?
C91 C96 C95 117.7(4) . . ?
O6 C97 H97A 109.5 . . ?
O6 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
O6 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C120 O10 C123 98.9(9) . . ?
O10 C120 C121 108.8(9) . . ?
O10 C120 H12A 109.9 . . ?
C121 C120 H12A 109.9 . . ?
O10 C120 H12B 109.9 . . ?
C121 C120 H12B 109.9 . . ?
H12A C120 H12B 108.3 . . ?
C120 C121 C122 102.4(11) . . ?
C120 C121 H12C 111.3 . . ?
C122 C121 H12C 111.3 . . ?
C120 C121 H12D 111.3 . . ?
C122 C121 H12D 111.3 . . ?
H12C C121 H12D 109.2 . . ?
C123 C122 C121 101.9(8) . . ?
C123 C122 H12E 111.4 . . ?
C121 C122 H12E 111.4 . . ?
C123 C122 H12F 111.4 . . ?
C121 C122 H12F 111.4 . . ?
H12E C122 H12F 109.3 . . ?
O10 C123 C122 107.0(11) . . ?
O10 C123 H12G 110.3 . . ?
C122 C123 H12G 110.3 . . ?
O10 C123 H12H 110.3 . . ?
C122 C123 H12H 110.3 . . ?
H12G C123 H12H 108.6 . . ?
O7A C80A C81A 98.7(17) . . ?
O7A C80A H80A 112.0 . . ?
C81A C80A H80A 112.0 . . ?
O7A C80A H80B 112.0 . . ?
C81A C80A H80B 112.0 . . ?
H80A C80A H80B 109.7 . . ?
C80A C81A C82A 90.4(18) . . ?
C80A C81A H81A 113.6 . . ?
C82A C81A H81A 113.6 . . ?
C80A C81A H81B 113.6 . . ?
C82A C81A H81B 113.6 . . ?
H81A C81A H81B 110.9 . . ?
C83A C82A C81A 102(3) . . ?
C83A C82A H82A 111.3 . . ?
C81A C82A H82A 111.3 . . ?
C83A C82A H82B 111.3 . . ?
C81A C82A H82B 111.3 . . ?
H82A C82A H82B 109.2 . . ?
O7A C83A C82A 86(2) . . ?
O7A C83A H83A 114.2 . . ?
C82A C83A H83A 114.2 . . ?
O7A C83A H83B 114.2 . . ?
C82A C83A H83B 114.2 . . ?
H83A C83A H83B 111.4 . . ?
C83A O7A C80A 120(2) . . ?
C80B C81B H81C 110.6 . . ?
C80B C81B H81D 110.6 . . ?
H81C C81B H81D 108.7 . . ?
O7B C80B C81B 104.8(12) . . ?
O7B C80B H80C 110.8 . . ?
C81B C80B H80C 110.8 . . ?
O7B C80B H80D 110.8 . . ?
C81B C80B H80D 110.8 . . ?
H80C C80B H80D 108.9 . . ?
C83B O7B C80B 113.8(12) . . ?
O7B C83B H83C 110.3 . . ?
O7B C83B H83D 110.3 . . ?
H83C C83B H83D 108.6 . . ?
C910 O9 C913 95.2(18) . . ?
C911 C912 C913 103.2(13) . . ?
C911 C912 H91A 111.1 . . ?
C913 C912 H91A 111.1 . . ?
C911 C912 H91B 111.1 . . ?
C913 C912 H91B 111.1 . . ?
H91A C912 H91B 109.1 . . ?
O9 C910 C911 101.2(14) . . ?
O9 C910 H91C 111.5 . . ?
C911 C910 H91C 111.5 . . ?
O9 C910 H91D 111.5 . . ?
C911 C910 H91D 111.5 . . ?
H91C C910 H91D 109.3 . . ?
C912 C911 C910 97.5(10) . . ?
C912 C911 H91E 112.3 . . ?
C910 C911 H91E 112.3 . . ?
C912 C911 H91F 112.3 . . ?
C910 C911 H91F 112.3 . . ?
H91E C911 H91F 109.9 . . ?
O9 C913 C912 83.7(13) . . ?
O9 C913 H91G 114.7 . . ?
C912 C913 H91G 114.7 . . ?
O9 C913 H91H 114.7 . . ?
C912 C913 H91H 114.7 . . ?
H91G C913 H91H 111.8 . . ?
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
Ni1 O3 2.058(3) 3_655 ?
Ni1 O3 2.058(3) . ?
Ni1 O1 2.063(3) . ?
Ni1 O1 2.063(3) 3_655 ?
Ni1 O5 2.071(3) 3_655 ?
Ni1 O5 2.071(3) . ?
Ni1 Ni2 2.8015(7) . ?
Ni1 Ni2 2.8015(7) 3_655 ?
Ni2 O1 2.058(3) . ?
Ni2 O3 2.059(3) . ?
Ni2 O5 2.072(3) . ?
Ni2 P3 2.4086(14) . ?
Ni2 P1 2.4153(15) . ?
Ni2 P2 2.4182(13) . ?
P1 C31 1.811(4) . ?
P1 C21 1.814(5) . ?
P1 C11 1.836(5) . ?
P2 C61 1.804(4) . ?
P2 C41 1.821(5) . ?
P2 C51 1.841(4) . ?
P3 C91 1.806(4) . ?
P3 C71 1.820(5) . ?
P3 C81 1.835(4) . ?
O1 C36 1.341(5) . ?
O2 C33 1.382(5) . ?
O2 C37 1.409(7) . ?
O3 C66 1.335(4) . ?
O4 C63 1.383(5) . ?
O4 C67 1.407(6) . ?
O5 C96 1.333(5) . ?
O6 C93 1.373(6) . ?
O6 C97 1.383(7) . ?
C11 C12 1.372(7) . ?
C11 C16 1.379(7) . ?
C12 C13 1.381(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.360(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.365(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.388(6) . ?
C21 C22 1.399(6) . ?
C22 C23 1.395(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.392(6) . ?
C31 C32 1.410(6) . ?
C32 C33 1.361(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(7) . ?
C34 C35 1.371(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.404(6) . ?
C35 H35 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.368(7) . ?
C41 C42 1.402(6) . ?
C42 C43 1.365(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.363(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.374(6) . ?
C51 C56 1.379(6) . ?
C52 C53 1.388(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.365(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.406(6) . ?
C61 C62 1.415(6) . ?
C62 C63 1.368(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.405(6) . ?
C64 C65 1.369(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.402(6) . ?
C65 H65 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.391(6) . ?
C71 C76 1.399(6) . ?
C72 C73 1.388(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.391(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.366(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.373(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.383(6) . ?
C81 C86 1.392(6) . ?
C82 C83 1.378(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.371(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.375(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.388(7) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C96 1.407(6) . ?
C91 C92 1.407(6) . ?
C92 C93 1.388(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.388(7) . ?
C94 C95 1.365(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.412(6) . ?
C95 H95 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
O10 C120 1.397(10) . ?
O10 C123 1.406(11) . ?
C120 C121 1.417(12) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.520(18) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.477(19) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C80A O7A 1.391(13) . ?
C80A C81A 1.489(13) . ?
C80A H80A 0.9900 . ?
C80A H80B 0.9900 . ?
C81A C82A 1.503(14) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C82A C83A 1.498(14) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C83A O7A 1.387(13) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C81B C80B 1.508(13) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C80B O7B 1.390(11) . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
O7B C83B 1.380(11) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
O9 C910 1.33(2) . ?
O9 C913 1.50(3) . ?
C912 C911 1.412(13) . ?
C912 C913 1.512(18) . ?
C912 H91A 0.9900 . ?
C912 H91B 0.9900 . ?
C910 C911 1.519(14) . ?
C910 H91C 0.9900 . ?
C910 H91D 0.9900 . ?
C911 H91E 0.9900 . ?
C911 H91F 0.9900 . ?
C913 H91G 0.9900 . ?
C913 H91H 0.9900 . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ?
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
O3 Ni1 Ni2 O1 -59.38(14) 3_655 . . . ?
O3 Ni1 Ni2 O1 120.62(14) . . . . ?
O1 Ni1 Ni2 O1 180.0 3_655 . . . ?
O5 Ni1 Ni2 O1 60.80(14) 3_655 . . . ?
O5 Ni1 Ni2 O1 -119.20(14) . . . . ?
Ni2 Ni1 Ni2 O1 -141(100) 3_655 . . . ?
O3 Ni1 Ni2 O3 180.0 3_655 . . . ?
O1 Ni1 Ni2 O3 -120.62(14) . . . . ?
O1 Ni1 Ni2 O3 59.38(14) 3_655 . . . ?
O5 Ni1 Ni2 O3 -59.82(14) 3_655 . . . ?
O5 Ni1 Ni2 O3 120.18(14) . . . . ?
Ni2 Ni1 Ni2 O3 99(100) 3_655 . . . ?
O3 Ni1 Ni2 O5 59.82(14) 3_655 . . . ?
O3 Ni1 Ni2 O5 -120.18(14) . . . . ?
O1 Ni1 Ni2 O5 119.20(14) . . . . ?
O1 Ni1 Ni2 O5 -60.80(14) 3_655 . . . ?
O5 Ni1 Ni2 O5 180.0 3_655 . . . ?
Ni2 Ni1 Ni2 O5 -21(100) 3_655 . . . ?
O3 Ni1 Ni2 P3 111.24(11) 3_655 . . . ?
O3 Ni1 Ni2 P3 -68.76(11) . . . . ?
O1 Ni1 Ni2 P3 170.62(11) . . . . ?
O1 Ni1 Ni2 P3 -9.38(11) 3_655 . . . ?
O5 Ni1 Ni2 P3 -128.57(11) 3_655 . . . ?
O5 Ni1 Ni2 P3 51.43(11) . . . . ?
Ni2 Ni1 Ni2 P3 30(100) 3_655 . . . ?
O3 Ni1 Ni2 P1 -10.26(11) 3_655 . . . ?
O3 Ni1 Ni2 P1 169.74(11) . . . . ?
O1 Ni1 Ni2 P1 49.12(11) . . . . ?
O1 Ni1 Ni2 P1 -130.88(11) 3_655 . . . ?
O5 Ni1 Ni2 P1 109.92(11) 3_655 . . . ?
O5 Ni1 Ni2 P1 -70.08(11) . . . . ?
Ni2 Ni1 Ni2 P1 -91(100) 3_655 . . . ?
O3 Ni1 Ni2 P2 -129.04(10) 3_655 . . . ?
O3 Ni1 Ni2 P2 50.96(10) . . . . ?
O1 Ni1 Ni2 P2 -69.66(11) . . . . ?
O1 Ni1 Ni2 P2 110.34(11) 3_655 . . . ?
O5 Ni1 Ni2 P2 -8.86(11) 3_655 . . . ?
O5 Ni1 Ni2 P2 171.14(11) . . . . ?
Ni2 Ni1 Ni2 P2 150(100) 3_655 . . . ?
O1 Ni2 P1 C31 -0.15(15) . . . . ?
O3 Ni2 P1 C31 -10.5(3) . . . . ?
O5 Ni2 P1 C31 -78.18(15) . . . . ?
P3 Ni2 P1 C31 -161.08(13) . . . . ?
P2 Ni2 P1 C31 91.43(14) . . . . ?
Ni1 Ni2 P1 C31 -34.23(14) . . . . ?
O1 Ni2 P1 C21 -112.70(18) . . . . ?
O3 Ni2 P1 C21 -123.1(3) . . . . ?
O5 Ni2 P1 C21 169.26(18) . . . . ?
P3 Ni2 P1 C21 86.37(17) . . . . ?
P2 Ni2 P1 C21 -21.12(17) . . . . ?
Ni1 Ni2 P1 C21 -146.78(16) . . . . ?
O1 Ni2 P1 C11 113.23(19) . . . . ?
O3 Ni2 P1 C11 102.9(3) . . . . ?
O5 Ni2 P1 C11 35.20(19) . . . . ?
P3 Ni2 P1 C11 -47.70(18) . . . . ?
P2 Ni2 P1 C11 -155.19(18) . . . . ?
Ni1 Ni2 P1 C11 79.15(18) . . . . ?
O1 Ni2 P2 C61 -76.90(15) . . . . ?
O3 Ni2 P2 C61 1.72(15) . . . . ?
O5 Ni2 P2 C61 -13.0(3) . . . . ?
P3 Ni2 P2 C61 92.35(14) . . . . ?
P1 Ni2 P2 C61 -159.61(14) . . . . ?
Ni1 Ni2 P2 C61 -33.31(14) . . . . ?
O1 Ni2 P2 C41 170.39(19) . . . . ?
O3 Ni2 P2 C41 -111.0(2) . . . . ?
O5 Ni2 P2 C41 -125.7(3) . . . . ?
P3 Ni2 P2 C41 -20.37(19) . . . . ?
P1 Ni2 P2 C41 87.67(18) . . . . ?
Ni1 Ni2 P2 C41 -146.02(18) . . . . ?
O1 Ni2 P2 C51 34.73(19) . . . . ?
O3 Ni2 P2 C51 113.34(19) . . . . ?
O5 Ni2 P2 C51 98.6(3) . . . . ?
P3 Ni2 P2 C51 -156.03(17) . . . . ?
P1 Ni2 P2 C51 -47.99(17) . . . . ?
Ni1 Ni2 P2 C51 78.32(17) . . . . ?
O1 Ni2 P3 C91 -13.5(3) . . . . ?
O3 Ni2 P3 C91 -77.24(16) . . . . ?
O5 Ni2 P3 C91 1.39(16) . . . . ?
P1 Ni2 P3 C91 93.57(14) . . . . ?
P2 Ni2 P3 C91 -160.06(14) . . . . ?
Ni1 Ni2 P3 C91 -34.14(14) . . . . ?
O1 Ni2 P3 C71 -127.2(3) . . . . ?
O3 Ni2 P3 C71 169.02(18) . . . . ?
O5 Ni2 P3 C71 -112.35(18) . . . . ?
P1 Ni2 P3 C71 -20.17(17) . . . . ?
P2 Ni2 P3 C71 86.20(17) . . . . ?
Ni1 Ni2 P3 C71 -147.88(16) . . . . ?
O1 Ni2 P3 C81 98.3(3) . . . . ?
O3 Ni2 P3 C81 34.52(19) . . . . ?
O5 Ni2 P3 C81 113.15(19) . . . . ?
P1 Ni2 P3 C81 -154.67(17) . . . . ?
P2 Ni2 P3 C81 -48.30(18) . . . . ?
Ni1 Ni2 P3 C81 77.62(18) . . . . ?
O3 Ni2 O1 C36 174.6(3) . . . . ?
O5 Ni2 O1 C36 93.7(3) . . . . ?
P3 Ni2 O1 C36 108.7(3) . . . . ?
P1 Ni2 O1 C36 -2.0(3) . . . . ?
P2 Ni2 O1 C36 -103.7(3) . . . . ?
Ni1 Ni2 O1 C36 134.7(3) . . . . ?
O3 Ni2 O1 Ni1 39.93(9) . . . . ?
O5 Ni2 O1 Ni1 -40.96(10) . . . . ?
P3 Ni2 O1 Ni1 -26.0(3) . . . . ?
P1 Ni2 O1 Ni1 -136.67(8) . . . . ?
P2 Ni2 O1 Ni1 121.63(8) . . . . ?
O3 Ni1 O1 C36 12.3(3) 3_655 . . . ?
O3 Ni1 O1 C36 -167.7(3) . . . . ?
O1 Ni1 O1 C36 -115(100) 3_655 . . . ?
O5 Ni1 O1 C36 93.3(3) 3_655 . . . ?
O5 Ni1 O1 C36 -86.7(3) . . . . ?
Ni2 Ni1 O1 C36 -127.7(3) . . . . ?
Ni2 Ni1 O1 C36 52.3(3) 3_655 . . . ?
O3 Ni1 O1 Ni2 140.03(10) 3_655 . . . ?
O3 Ni1 O1 Ni2 -39.97(10) . . . . ?
O1 Ni1 O1 Ni2 12(100) 3_655 . . . ?
O5 Ni1 O1 Ni2 -138.99(10) 3_655 . . . ?
O5 Ni1 O1 Ni2 41.01(10) . . . . ?
Ni2 Ni1 O1 Ni2 180.0 3_655 . . . ?
O3 Ni1 O3 C66 160(37) 3_655 . . . ?
O1 Ni1 O3 C66 -86.1(3) . . . . ?
O1 Ni1 O3 C66 93.9(3) 3_655 . . . ?
O5 Ni1 O3 C66 13.5(3) 3_655 . . . ?
O5 Ni1 O3 C66 -166.5(3) . . . . ?
Ni2 Ni1 O3 C66 -126.1(3) . . . . ?
Ni2 Ni1 O3 C66 53.9(3) 3_655 . . . ?
O3 Ni1 O3 Ni2 -74(37) 3_655 . . . ?
O1 Ni1 O3 Ni2 39.95(10) . . . . ?
O1 Ni1 O3 Ni2 -140.05(10) 3_655 . . . ?
O5 Ni1 O3 Ni2 139.56(10) 3_655 . . . ?
O5 Ni1 O3 Ni2 -40.44(10) . . . . ?
Ni2 Ni1 O3 Ni2 180.0 3_655 . . . ?
O1 Ni2 O3 C66 90.4(3) . . . . ?
O5 Ni2 O3 C66 170.9(3) . . . . ?
P3 Ni2 O3 C66 -107.6(3) . . . . ?
P1 Ni2 O3 C66 100.9(3) . . . . ?
P2 Ni2 O3 C66 -4.3(3) . . . . ?
Ni1 Ni2 O3 C66 130.4(3) . . . . ?
O1 Ni2 O3 Ni1 -40.04(9) . . . . ?
O5 Ni2 O3 Ni1 40.42(10) . . . . ?
P3 Ni2 O3 Ni1 121.94(7) . . . . ?
P1 Ni2 O3 Ni1 -29.6(3) . . . . ?
P2 Ni2 O3 Ni1 -134.73(8) . . . . ?
O3 Ni1 O5 C96 94.4(3) 3_655 . . . ?
O3 Ni1 O5 C96 -85.6(3) . . . . ?
O1 Ni1 O5 C96 -166.5(3) . . . . ?
O1 Ni1 O5 C96 13.5(3) 3_655 . . . ?
O5 Ni1 O5 C96 25(100) 3_655 . . . ?
Ni2 Ni1 O5 C96 -125.8(3) . . . . ?
Ni2 Ni1 O5 C96 54.2(3) 3_655 . . . ?
O3 Ni1 O5 Ni2 -139.83(10) 3_655 . . . ?
O3 Ni1 O5 Ni2 40.17(10) . . . . ?
O1 Ni1 O5 Ni2 -40.71(10) . . . . ?
O1 Ni1 O5 Ni2 139.29(10) 3_655 . . . ?
O5 Ni1 O5 Ni2 151(100) 3_655 . . . ?
Ni2 Ni1 O5 Ni2 180.0 3_655 . . . ?
O1 Ni2 O5 C96 171.3(3) . . . . ?
O3 Ni2 O5 C96 90.3(3) . . . . ?
P3 Ni2 O5 C96 -3.7(3) . . . . ?
P1 Ni2 O5 C96 -107.5(3) . . . . ?
P2 Ni2 O5 C96 105.2(3) . . . . ?
Ni1 Ni2 O5 C96 130.4(3) . . . . ?
O1 Ni2 O5 Ni1 40.81(10) . . . . ?
O3 Ni2 O5 Ni1 -40.15(10) . . . . ?
P3 Ni2 O5 Ni1 -134.12(8) . . . . ?
P1 Ni2 O5 Ni1 122.05(7) . . . . ?
P2 Ni2 O5 Ni1 -25.3(3) . . . . ?
C31 P1 C11 C12 77.9(4) . . . . ?
C21 P1 C11 C12 -171.1(4) . . . . ?
Ni2 P1 C11 C12 -32.4(4) . . . . ?
C31 P1 C11 C16 -102.2(4) . . . . ?
C21 P1 C11 C16 8.9(5) . . . . ?
Ni2 P1 C11 C16 147.5(4) . . . . ?
C16 C11 C12 C13 0.1(8) . . . . ?
P1 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C14 -1.0(9) . . . . ?
C12 C13 C14 C15 0.5(9) . . . . ?
C13 C14 C15 C16 0.8(9) . . . . ?
C12 C11 C16 C15 1.2(8) . . . . ?
P1 C11 C16 C15 -178.7(4) . . . . ?
C14 C15 C16 C11 -1.7(8) . . . . ?
C31 P1 C21 C26 -20.6(4) . . . . ?
C11 P1 C21 C26 -130.4(4) . . . . ?
Ni2 P1 C21 C26 87.2(4) . . . . ?
C31 P1 C21 C22 166.6(3) . . . . ?
C11 P1 C21 C22 56.8(4) . . . . ?
Ni2 P1 C21 C22 -85.6(4) . . . . ?
C26 C21 C22 C23 2.4(7) . . . . ?
P1 C21 C22 C23 175.4(4) . . . . ?
C21 C22 C23 C24 -2.5(7) . . . . ?
C22 C23 C24 C25 1.0(8) . . . . ?
C23 C24 C25 C26 0.5(8) . . . . ?
C22 C21 C26 C25 -0.8(7) . . . . ?
P1 C21 C26 C25 -173.7(4) . . . . ?
C24 C25 C26 C21 -0.6(7) . . . . ?
C21 P1 C31 C36 123.4(3) . . . . ?
C11 P1 C31 C36 -126.7(3) . . . . ?
Ni2 P1 C31 C36 2.2(3) . . . . ?
C21 P1 C31 C32 -57.4(4) . . . . ?
C11 P1 C31 C32 52.5(4) . . . . ?
Ni2 P1 C31 C32 -178.6(3) . . . . ?
C36 C31 C32 C33 -1.7(6) . . . . ?
P1 C31 C32 C33 179.1(4) . . . . ?
C31 C32 C33 O2 -178.3(4) . . . . ?
C31 C32 C33 C34 2.9(7) . . . . ?
C37 O2 C33 C32 6.1(8) . . . . ?
C37 O2 C33 C34 -175.0(5) . . . . ?
C32 C33 C34 C35 -1.9(7) . . . . ?
O2 C33 C34 C35 179.1(4) . . . . ?
C33 C34 C35 C36 -0.3(7) . . . . ?
Ni2 O1 C36 C31 4.3(5) . . . . ?
Ni1 O1 C36 C31 117.1(4) . . . . ?
Ni2 O1 C36 C35 -178.8(3) . . . . ?
Ni1 O1 C36 C35 -66.0(5) . . . . ?
C32 C31 C36 O1 176.5(4) . . . . ?
P1 C31 C36 O1 -4.3(5) . . . . ?
C32 C31 C36 C35 -0.4(6) . . . . ?
P1 C31 C36 C35 178.8(3) . . . . ?
C34 C35 C36 O1 -175.6(4) . . . . ?
C34 C35 C36 C31 1.4(6) . . . . ?
C61 P2 C41 C46 -21.9(5) . . . . ?
C51 P2 C41 C46 -130.0(4) . . . . ?
Ni2 P2 C41 C46 85.9(4) . . . . ?
C61 P2 C41 C42 164.1(4) . . . . ?
C51 P2 C41 C42 55.9(4) . . . . ?
Ni2 P2 C41 C42 -88.1(4) . . . . ?
C46 C41 C42 C43 3.3(8) . . . . ?
P2 C41 C42 C43 177.5(4) . . . . ?
C41 C42 C43 C44 -1.9(9) . . . . ?
C42 C43 C44 C45 -0.4(10) . . . . ?
C43 C44 C45 C46 1.4(11) . . . . ?
C42 C41 C46 C45 -2.3(8) . . . . ?
P2 C41 C46 C45 -176.4(5) . . . . ?
C44 C45 C46 C41 0.0(10) . . . . ?
C61 P2 C51 C52 -99.3(4) . . . . ?
C41 P2 C51 C52 11.3(4) . . . . ?
Ni2 P2 C51 C52 151.6(3) . . . . ?
C61 P2 C51 C56 78.7(4) . . . . ?
C41 P2 C51 C56 -170.7(4) . . . . ?
Ni2 P2 C51 C56 -30.3(4) . . . . ?
C56 C51 C52 C53 0.9(7) . . . . ?
P2 C51 C52 C53 179.0(4) . . . . ?
C51 C52 C53 C54 0.2(9) . . . . ?
C52 C53 C54 C55 -0.8(9) . . . . ?
C53 C54 C55 C56 0.2(8) . . . . ?
C52 C51 C56 C55 -1.5(7) . . . . ?
P2 C51 C56 C55 -179.7(4) . . . . ?
C54 C55 C56 C51 0.9(8) . . . . ?
C41 P2 C61 C66 122.2(3) . . . . ?
C51 P2 C61 C66 -128.6(3) . . . . ?
Ni2 P2 C61 C66 0.4(3) . . . . ?
C41 P2 C61 C62 -60.9(4) . . . . ?
C51 P2 C61 C62 48.2(4) . . . . ?
Ni2 P2 C61 C62 177.3(3) . . . . ?
C66 C61 C62 C63 -0.6(6) . . . . ?
P2 C61 C62 C63 -177.3(4) . . . . ?
C61 C62 C63 O4 -179.1(4) . . . . ?
C61 C62 C63 C64 0.4(7) . . . . ?
C67 O4 C63 C62 0.1(8) . . . . ?
C67 O4 C63 C64 -179.4(5) . . . . ?
C62 C63 C64 C65 -1.1(7) . . . . ?
O4 C63 C64 C65 178.5(4) . . . . ?
C63 C64 C65 C66 2.0(7) . . . . ?
Ni1 O3 C66 C65 -66.5(5) . . . . ?
Ni2 O3 C66 C65 -176.2(3) . . . . ?
Ni1 O3 C66 C61 115.7(4) . . . . ?
Ni2 O3 C66 C61 6.1(5) . . . . ?
C64 C65 C66 O3 -179.9(4) . . . . ?
C64 C65 C66 C61 -2.1(6) . . . . ?
C62 C61 C66 O3 179.2(4) . . . . ?
P2 C61 C66 O3 -3.9(5) . . . . ?
C62 C61 C66 C65 1.4(6) . . . . ?
P2 C61 C66 C65 178.3(3) . . . . ?
C91 P3 C71 C72 165.5(4) . . . . ?
C81 P3 C71 C72 57.1(4) . . . . ?
Ni2 P3 C71 C72 -85.7(4) . . . . ?
C91 P3 C71 C76 -20.6(5) . . . . ?
C81 P3 C71 C76 -129.0(4) . . . . ?
Ni2 P3 C71 C76 88.2(4) . . . . ?
C76 C71 C72 C73 2.1(7) . . . . ?
P3 C71 C72 C73 176.2(4) . . . . ?
C71 C72 C73 C74 -1.2(8) . . . . ?
C72 C73 C74 C75 -1.2(8) . . . . ?
C73 C74 C75 C76 2.6(9) . . . . ?
C74 C75 C76 C71 -1.7(8) . . . . ?
C72 C71 C76 C75 -0.7(7) . . . . ?
P3 C71 C76 C75 -174.6(4) . . . . ?
C91 P3 C81 C82 75.8(4) . . . . ?
C71 P3 C81 C82 -172.8(3) . . . . ?
Ni2 P3 C81 C82 -33.8(4) . . . . ?
C91 P3 C81 C86 -102.5(4) . . . . ?
C71 P3 C81 C86 9.0(5) . . . . ?
Ni2 P3 C81 C86 148.0(4) . . . . ?
C86 C81 C82 C83 -0.7(7) . . . . ?
P3 C81 C82 C83 -179.1(3) . . . . ?
C81 C82 C83 C84 -0.1(7) . . . . ?
C82 C83 C84 C85 0.9(7) . . . . ?
C83 C84 C85 C86 -0.9(8) . . . . ?
C84 C85 C86 C81 0.1(8) . . . . ?
C82 C81 C86 C85 0.6(7) . . . . ?
P3 C81 C86 C85 178.9(4) . . . . ?
C71 P3 C91 C96 122.1(3) . . . . ?
C81 P3 C91 C96 -128.2(3) . . . . ?
Ni2 P3 C91 C96 0.5(3) . . . . ?
C71 P3 C91 C92 -61.7(4) . . . . ?
C81 P3 C91 C92 48.0(4) . . . . ?
Ni2 P3 C91 C92 176.6(4) . . . . ?
C96 C91 C92 C93 -2.2(7) . . . . ?
P3 C91 C92 C93 -178.2(4) . . . . ?
C97 O6 C93 C94 179.0(5) . . . . ?
C97 O6 C93 C92 0.6(8) . . . . ?
C91 C92 C93 O6 -179.7(5) . . . . ?
C91 C92 C93 C94 1.9(7) . . . . ?
O6 C93 C94 C95 -179.8(5) . . . . ?
C92 C93 C94 C95 -1.3(8) . . . . ?
C93 C94 C95 C96 0.8(8) . . . . ?
Ni1 O5 C96 C91 114.4(4) . . . . ?
Ni2 O5 C96 C91 5.3(5) . . . . ?
Ni1 O5 C96 C95 -67.1(5) . . . . ?
Ni2 O5 C96 C95 -176.2(3) . . . . ?
C92 C91 C96 O5 -179.8(4) . . . . ?
P3 C91 C96 O5 -3.5(5) . . . . ?
C92 C91 C96 C95 1.6(6) . . . . ?
P3 C91 C96 C95 177.9(3) . . . . ?
C94 C95 C96 O5 -179.5(4) . . . . ?
C94 C95 C96 C91 -1.0(7) . . . . ?
C123 O10 C120 C121 45.7(13) . . . . ?
O10 C120 C121 C122 -30.2(14) . . . . ?
C120 C121 C122 C123 2.7(15) . . . . ?
C120 O10 C123 C122 -42.5(13) . . . . ?
C121 C122 C123 O10 25.0(16) . . . . ?
O7A C80A C81A C82A 40(3) . . . . ?
C80A C81A C82A C83A -64(3) . . . . ?
C81A C82A C83A O7A 56(3) . . . . ?
C82A C83A O7A C80A -29(3) . . . . ?
C81A C80A O7A C83A -8(3) . . . . ?
C81B C80B O7B C83B -16.1(18) . . . . ?
C913 O9 C910 C911 59(2) . . . . ?
C913 C912 C911 C910 -28.9(14) . . . . ?
O9 C910 C911 C912 -18(2) . . . . ?
C910 O9 C913 C912 -71(2) . . . . ?
C911 C912 C913 O9 60.0(16) . . . . ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
? ?
