#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:12:57 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/69/7126950.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_7126950
loop_
_publ_author_name
'Shoshani, Manar M.'
'Agapie, Theodor'
_publ_section_title
;
 Ligand architecture for triangular metal complexes: a high oxidation
 state Ni₃ cluster with proximal metal arrangement.
;
_journal_issue                   76
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11279
_journal_page_last               11282
_journal_paper_doi               10.1039/d0cc03816d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C112.83 H176.5 Fe N2 Ni3 O7.47 P2 Si2.94'
_chemical_formula_weight         2057.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-16 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.85(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.101(9)
_cell_length_b                   30.772(12)
_cell_length_c                   18.538(7)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.26
_cell_volume                     14063(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            164629
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         1.560
_exptl_absorpt_coefficient_mu    0.587
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_description       Block
_exptl_crystal_F_000             4434
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.261
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1313
_refine_ls_number_reflns         26796
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.1338
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0153P)²+301.7568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2779
_refine_ls_wR_factor_ref         0.2968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19089
_reflns_number_total             26796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03816d2.cif
_cod_data_source_block           d19106
_cod_depositor_comments
'Adding full bibliography for 7126949--7126950.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C112.83 H176.50 Fe N2 Ni3 O7.47 P2 Si2.94'
_cod_database_code               7126950
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ni3 Ni 0.20602(4) 0.62388(3) 0.52206(5) 0.0177(2) Uani 1 1 d . . . . .
Ni2 Ni 0.25323(4) 0.54751(3) 0.51946(6) 0.0212(2) Uani 1 1 d . . . . .
Ni1 Ni 0.30637(4) 0.62247(3) 0.54135(5) 0.0179(2) Uani 1 1 d . . . . .
Fe04 Fe 0.000000 0.500000 0.500000 0.0351(5) Uani 1 2 d S . P . .
Fe05 Fe 0.500000 0.500000 0.500000 0.0414(5) Uani 1 2 d S . P . .
P2 P 0.24911(8) 0.60415(6) 0.37945(11) 0.0174(4) Uani 1 1 d . . . . .
P1 P 0.26006(9) 0.58779(7) 0.67421(12) 0.0211(5) Uani 1 1 d . . . . .
Si2 Si 0.09869(19) 0.41068(17) 0.0563(3) 0.0594(15) Uani 0.751(8) 1 d . . P . .
Si1 Si 0.0303(2) 0.38170(16) 0.1702(3) 0.0607(16) Uani 0.751(8) 1 d . . P . .
O1 O 0.3572(2) 0.63584(18) 0.6266(3) 0.0223(13) Uani 1 1 d . . . . .
O3 O 0.1635(2) 0.64117(16) 0.5903(3) 0.0212(12) Uani 1 1 d . . . . .
O4 O 0.3481(2) 0.64905(18) 0.4811(3) 0.0221(12) Uani 1 1 d . . . . .
O5 O 0.2468(3) 0.50907(18) 0.4388(3) 0.0280(14) Uani 1 1 d . . . . .
O6 O 0.1586(2) 0.64970(18) 0.4448(3) 0.0221(12) Uani 1 1 d . . . . .
O2 O 0.2571(3) 0.50151(18) 0.5876(3) 0.0305(14) Uani 1 1 d . . . . .
N2 N 0.2537(3) 0.5993(2) 0.4678(4) 0.0188(14) Uani 1 1 d . . . . .
Si4 Si -0.1188(2) 0.75026(18) 0.4610(4) 0.080(2) Uani 0.718(8) 1 d . . P . .
N1 N 0.2579(3) 0.5925(2) 0.5872(4) 0.0219(15) Uani 1 1 d . . . . .
C43 C 0.2888(3) 0.6492(2) 0.3616(4) 0.0163(16) Uani 1 1 d . . . . .
C46 C 0.3516(3) 0.7133(3) 0.3174(4) 0.0200(17) Uani 1 1 d . . . . .
H46 H 0.373946 0.734824 0.301669 0.024 Uiso 1 1 calc R U . . .
C45 C 0.3652(3) 0.6989(3) 0.3889(4) 0.0197(17) Uani 1 1 d . . . . .
C2 C 0.3675(3) 0.6164(3) 0.6899(4) 0.0224(18) Uani 1 1 d . . . . .
C44 C 0.3336(3) 0.6649(2) 0.4131(4) 0.0153(16) Uani 1 1 d . . . . .
C59 C 0.0946(3) 0.6509(2) 0.3322(4) 0.0205(17) Uani 1 1 d . . . . .
Si3 Si -0.1586(3) 0.7633(2) 0.6040(4) 0.103(3) Uani 0.718(8) 1 d . . P . .
C47 C 0.3068(3) 0.6982(3) 0.2661(4) 0.0213(17) Uani 1 1 d . . . . .
C60 C 0.0811(4) 0.6375(3) 0.2608(5) 0.029(2) Uani 1 1 d . . . . .
H60 H 0.046984 0.646693 0.233698 0.035 Uiso 1 1 calc R U . . .
C72 C 0.2615(3) 0.5142(2) 0.3759(5) 0.0222(18) Uani 1 1 d . . . . .
C32 C 0.1662(3) 0.6906(3) 0.7679(5) 0.0219(18) Uani 1 1 d . . . . .
H32 H 0.144804 0.710208 0.789989 0.026 Uiso 1 1 calc R U . . .
C48 C 0.2748(3) 0.6671(3) 0.2894(5) 0.0222(18) Uani 1 1 d . . . . .
H48 H 0.242930 0.657469 0.257267 0.027 Uiso 1 1 calc R U . . .
C29 C 0.2252(3) 0.6319(2) 0.7070(4) 0.0163(16) Uani 1 1 d . . . . .
C58 C 0.1444(4) 0.6380(3) 0.3748(4) 0.0241(19) Uani 1 1 d . . . . .
C62 C 0.1625(3) 0.5996(3) 0.2640(4) 0.0230(18) Uani 1 1 d . . . . .
H62 H 0.185750 0.581901 0.241525 0.028 Uiso 1 1 calc R U . . .
C71 C 0.2719(3) 0.5549(2) 0.3450(4) 0.0191(17) Uani 1 1 d . . . . .
C30 C 0.1800(3) 0.6506(2) 0.6611(4) 0.0207(17) Uani 1 1 d . . . . .
C15 C 0.2312(3) 0.5366(3) 0.6918(5) 0.0234(18) Uani 1 1 d . . . . .
C53 C 0.2951(3) 0.7161(3) 0.1882(4) 0.0214(18) Uani 1 1 d . . . . .
C63 C 0.0565(3) 0.6804(3) 0.3656(4) 0.0213(17) Uani 1 1 d . . . . .
C34 C 0.2402(3) 0.6423(3) 0.7811(4) 0.0203(17) Uani 1 1 d . . . . .
H34 H 0.270785 0.628325 0.809708 0.024 Uiso 1 1 calc R U . . .
C31 C 0.1502(3) 0.6823(3) 0.6948(4) 0.0229(18) Uani 1 1 d . . . . .
C76 C 0.2932(3) 0.5575(3) 0.2790(5) 0.0251(19) Uani 1 1 d . . . . .
H76 H 0.301583 0.585125 0.261188 0.030 Uiso 1 1 calc R U . . .
C57 C 0.1796(3) 0.6129(2) 0.3380(4) 0.0174(16) Uani 1 1 d . . . . .
C33 C 0.2123(3) 0.6722(3) 0.8136(4) 0.0214(18) Uani 1 1 d . . . . .
C54 C 0.2881(4) 0.7659(3) 0.1886(5) 0.028(2) Uani 1 1 d . . . . .
H54A H 0.254948 0.773149 0.206688 0.042 Uiso 1 1 calc R U . . .
H54B H 0.285446 0.777109 0.138540 0.042 Uiso 1 1 calc R U . . .
H54C H 0.319424 0.779014 0.220688 0.042 Uiso 1 1 calc R U . . .
C61 C 0.1131(4) 0.6116(3) 0.2244(4) 0.027(2) Uani 1 1 d . . . . .
C6 C 0.3451(4) 0.5656(4) 0.7833(5) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.319784 0.546383 0.798600 0.051 Uiso 1 1 calc R U . . .
C64 C 0.0850(3) 0.7235(3) 0.3888(5) 0.0260(19) Uani 1 1 d . . . . .
H64A H 0.117475 0.718071 0.426194 0.039 Uiso 1 1 calc R U . . .
H64B H 0.060313 0.742666 0.408968 0.039 Uiso 1 1 calc R U . . .
H64C H 0.095508 0.737360 0.345939 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4195(3) 0.6216(3) 0.7374(5) 0.031(2) Uani 1 1 d . . . . .
C49 C 0.4139(3) 0.7193(3) 0.4414(4) 0.028(2) Uani 1 1 d . . . . .
C42 C 0.2365(4) 0.7336(3) 0.9032(5) 0.032(2) Uani 1 1 d . . . . .
H42A H 0.267470 0.741353 0.880606 0.048 Uiso 1 1 calc R U . . .
H42B H 0.244272 0.741500 0.955318 0.048 Uiso 1 1 calc R U . . .
H42C H 0.204192 0.749348 0.878456 0.048 Uiso 1 1 calc R U . . .
C19 C 0.1918(4) 0.4955(3) 0.7801(5) 0.035(2) Uani 1 1 d . . . . .
C16 C 0.2392(4) 0.4995(3) 0.6497(5) 0.032(2) Uani 1 1 d . . . . .
C39 C 0.2261(4) 0.6841(3) 0.8955(4) 0.027(2) Uani 1 1 d . . . . .
C35 C 0.1008(3) 0.7046(3) 0.6492(5) 0.0253(19) Uani 1 1 d . . . . .
C75 C 0.3017(4) 0.5207(3) 0.2409(5) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.2068(4) 0.5346(3) 0.7539(5) 0.030(2) Uani 1 1 d . . . . .
H20 H 0.200506 0.560751 0.778285 0.037 Uiso 1 1 calc R U . . .
C65 C 0.0389(4) 0.6583(3) 0.4323(5) 0.031(2) Uani 1 1 d . . . . .
H65A H 0.017508 0.632343 0.415930 0.047 Uiso 1 1 calc R U . . .
H65B H 0.016978 0.678642 0.455105 0.047 Uiso 1 1 calc R U . . .
H65C H 0.071202 0.650051 0.468214 0.047 Uiso 1 1 calc R U . . .
C81 C 0.3242(4) 0.5238(3) 0.1684(5) 0.032(2) Uani 1 1 d . . . . .
C37 C 0.1158(3) 0.7286(3) 0.5832(4) 0.0249(19) Uani 1 1 d . . . . .
H37A H 0.149497 0.744884 0.599102 0.037 Uiso 1 1 calc R U . . .
H37B H 0.086553 0.748784 0.562959 0.037 Uiso 1 1 calc R U . . .
H37C H 0.120773 0.707503 0.545488 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4603(3) 0.6539(3) 0.7173(5) 0.033(2) Uani 1 1 d . . . . .
C55 C 0.3421(4) 0.7045(3) 0.1497(5) 0.031(2) Uani 1 1 d . . . . .
H55A H 0.375882 0.716676 0.177411 0.047 Uiso 1 1 calc R U . . .
H55B H 0.335069 0.716622 0.099879 0.047 Uiso 1 1 calc R U . . .
H55C H 0.345333 0.672848 0.147060 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2753(4) 0.6603(3) 0.9349(5) 0.041(3) Uani 1 1 d . . . . .
H40A H 0.267948 0.629034 0.933608 0.061 Uiso 1 1 calc R U . . .
H40B H 0.283925 0.670167 0.986042 0.061 Uiso 1 1 calc R U . . .
H40C H 0.306020 0.666312 0.910755 0.061 Uiso 1 1 calc R U . . .
C73 C 0.2685(4) 0.4764(3) 0.3318(5) 0.030(2) Uani 1 1 d . . . . .
C74 C 0.2884(4) 0.4815(3) 0.2685(5) 0.030(2) Uani 1 1 d . . . . .
H74 H 0.293419 0.456083 0.241499 0.036 Uiso 1 1 calc R U . . .
C36 C 0.0556(3) 0.6716(3) 0.6243(5) 0.032(2) Uani 1 1 d . . . . .
H36A H 0.068772 0.648907 0.594925 0.047 Uiso 1 1 calc R U . . .
H36B H 0.024402 0.686290 0.594586 0.047 Uiso 1 1 calc R U . . .
H36C H 0.044774 0.658427 0.667447 0.047 Uiso 1 1 calc R U . . .
C25 C 0.1658(5) 0.4914(3) 0.8468(6) 0.050(3) Uani 1 1 d . . . . .
C56 C 0.2427(4) 0.6964(3) 0.1434(5) 0.032(2) Uani 1 1 d . . . . .
H56A H 0.247570 0.665041 0.137929 0.048 Uiso 1 1 calc R U . . .
H56B H 0.234774 0.709992 0.094729 0.048 Uiso 1 1 calc R U . . .
H56C H 0.212550 0.701615 0.168972 0.048 Uiso 1 1 calc R U . . .
C98 C 0.0698(4) 0.5376(3) 0.4911(7) 0.043(3) Uani 1 1 d . . . . .
C41 C 0.1771(4) 0.6722(3) 0.9318(5) 0.034(2) Uani 1 1 d . . . . .
H41A H 0.144623 0.687318 0.906196 0.050 Uiso 1 1 calc R U . . .
H41B H 0.184758 0.681113 0.983488 0.050 Uiso 1 1 calc R U . . .
H41C H 0.171033 0.640767 0.928670 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4303(4) 0.5999(4) 0.8022(5) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.464202 0.605365 0.833420 0.057 Uiso 1 1 calc R U . . .
C52 C 0.4394(4) 0.7571(3) 0.4067(5) 0.038(2) Uani 1 1 d . . . . .
H52A H 0.456253 0.746175 0.366681 0.057 Uiso 1 1 calc R U . . .
H52B H 0.466982 0.771039 0.443881 0.057 Uiso 1 1 calc R U . . .
H52C H 0.411221 0.778312 0.387148 0.057 Uiso 1 1 calc R U . . .
C77 C 0.2519(4) 0.4309(3) 0.3565(5) 0.037(2) Uani 1 1 d . . . . .
C95 C -0.0084(4) 0.5647(3) 0.5216(6) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.4364(4) 0.6992(3) 0.7048(6) 0.043(3) Uani 1 1 d . . . . .
H9A H 0.405997 0.698691 0.662987 0.065 Uiso 1 1 calc R U . . .
H9B H 0.464234 0.719341 0.694557 0.065 Uiso 1 1 calc R U . . .
H9C H 0.423384 0.708754 0.748895 0.065 Uiso 1 1 calc R U . . .
C50 C 0.4586(4) 0.6847(3) 0.4641(5) 0.036(2) Uani 1 1 d . . . . .
H50A H 0.444145 0.660709 0.489283 0.053 Uiso 1 1 calc R U . . .
H50B H 0.489478 0.697867 0.497139 0.053 Uiso 1 1 calc R U . . .
H50C H 0.470577 0.673667 0.420165 0.053 Uiso 1 1 calc R U . . .
C66 C 0.0034(4) 0.6908(3) 0.3113(5) 0.035(2) Uani 1 1 d . . . . .
H66A H 0.011968 0.704814 0.267440 0.052 Uiso 1 1 calc R U . . .
H66B H -0.018945 0.710449 0.334891 0.052 Uiso 1 1 calc R U . . .
H66C H -0.016645 0.663844 0.297291 0.052 Uiso 1 1 calc R U . . .
C97 C 0.0295(4) 0.5412(3) 0.4254(6) 0.043(3) Uani 1 1 d . . . . .
C38 C 0.0753(4) 0.7389(3) 0.6922(5) 0.036(2) Uani 1 1 d . . . . .
H38A H 0.055856 0.724347 0.726619 0.055 Uiso 1 1 calc R U . . .
H38B H 0.049844 0.756701 0.657976 0.055 Uiso 1 1 calc R U . . .
H38C H 0.103841 0.757407 0.719642 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1107(6) 0.4696(4) 0.8250(7) 0.061(4) Uani 1 1 d . . . . .
H27A H 0.088897 0.485603 0.784125 0.091 Uiso 1 1 calc R U . . .
H27B H 0.092136 0.469654 0.867003 0.091 Uiso 1 1 calc R U . . .
H27C H 0.115679 0.439620 0.809864 0.091 Uiso 1 1 calc R U . . .
C67 C 0.0941(4) 0.5986(3) 0.1443(5) 0.040(2) Uani 1 1 d . . . . .
C17 C 0.2298(5) 0.4586(3) 0.6801(6) 0.042(3) Uani 1 1 d . . . . .
C87 C 0.5264(4) 0.5471(3) 0.5781(6) 0.040(2) Uani 1 1 d . . . . .
C99 C 0.0463(4) 0.5526(3) 0.5513(6) 0.041(2) Uani 1 1 d . . . . .
C89 C 0.4586(4) 0.5592(3) 0.4765(6) 0.041(3) Uani 1 1 d . . . . .
C85 C 0.4362(4) 0.5348(4) 0.5308(6) 0.046(3) Uani 1 1 d . . . . .
C18 C 0.2056(5) 0.4584(3) 0.7427(6) 0.042(3) Uani 1 1 d . . . . .
H18 H 0.197811 0.430901 0.761450 0.050 Uiso 1 1 calc R U . . .
C96 C -0.0191(5) 0.5586(3) 0.4440(6) 0.045(3) Uani 1 1 d . . . . .
C86 C 0.4783(4) 0.5284(4) 0.5926(6) 0.046(3) Uani 1 1 d . . . . .
C8 C 0.4780(4) 0.6376(3) 0.6472(5) 0.037(2) Uani 1 1 d . . . . .
H8A H 0.489840 0.607286 0.653886 0.056 Uiso 1 1 calc R U . . .
H8B H 0.507981 0.655510 0.636999 0.056 Uiso 1 1 calc R U . . .
H8C H 0.447333 0.639565 0.605819 0.056 Uiso 1 1 calc R U . . .
C70 C 0.1364(4) 0.5733(4) 0.1133(6) 0.048(3) Uani 1 1 d . . . . .
H70A H 0.168790 0.591352 0.115008 0.073 Uiso 1 1 calc R U . . .
H70B H 0.121729 0.565247 0.062293 0.073 Uiso 1 1 calc R U . . .
H70C H 0.146097 0.546949 0.142527 0.073 Uiso 1 1 calc R U . . .
C26 C 0.2022(6) 0.4646(4) 0.9060(6) 0.066(4) Uani 1 1 d . . . . .
H26A H 0.204117 0.434580 0.888831 0.099 Uiso 1 1 calc R U . . .
H26B H 0.187162 0.464754 0.951105 0.099 Uiso 1 1 calc R U . . .
H26C H 0.238721 0.477169 0.916011 0.099 Uiso 1 1 calc R U . . .
C79 C 0.2894(4) 0.4181(3) 0.4297(6) 0.040(3) Uani 1 1 d . . . . .
H79A H 0.326888 0.415645 0.421993 0.061 Uiso 1 1 calc R U . . .
H79B H 0.277687 0.390171 0.446647 0.061 Uiso 1 1 calc R U . . .
H79C H 0.287467 0.440475 0.466765 0.061 Uiso 1 1 calc R U . . .
C69 C 0.0804(5) 0.6396(4) 0.0966(5) 0.058(3) Uani 1 1 d . . . . .
H69A H 0.054075 0.657290 0.116510 0.086 Uiso 1 1 calc R U . . .
H69B H 0.064816 0.631004 0.046144 0.086 Uiso 1 1 calc R U . . .
H69C H 0.113497 0.656486 0.096922 0.086 Uiso 1 1 calc R U . . .
C51 C 0.3942(4) 0.7374(3) 0.5094(5) 0.037(2) Uani 1 1 d . . . . .
H51A H 0.364877 0.758357 0.493692 0.055 Uiso 1 1 calc R U . . .
H51B H 0.424337 0.751833 0.541754 0.055 Uiso 1 1 calc R U . . .
H51C H 0.380690 0.713467 0.535902 0.055 Uiso 1 1 calc R U . . .
O8 O -0.1520(4) 0.7681(3) 0.5219(7) 0.057(3) Uani 0.718(8) 1 d . . P . .
C88 C 0.5148(4) 0.5667(4) 0.5049(6) 0.044(3) Uani 1 1 d . . . . .
C104 C 0.0749(4) 0.5545(3) 0.6284(6) 0.048(3) Uani 1 1 d . . . . .
H10S H 0.048740 0.559859 0.660473 0.072 Uiso 1 1 calc R U . . .
H10T H 0.101636 0.578100 0.634113 0.072 Uiso 1 1 calc R U . . .
H10U H 0.093514 0.526840 0.641830 0.072 Uiso 1 1 calc R U . . .
C94 C 0.4272(4) 0.5729(4) 0.4013(6) 0.052(3) Uani 1 1 d . . . . .
H94A H 0.452461 0.576808 0.367464 0.078 Uiso 1 1 calc R U . . .
H94B H 0.408247 0.600315 0.405921 0.078 Uiso 1 1 calc R U . . .
H94C H 0.400687 0.550351 0.382255 0.078 Uiso 1 1 calc R U . . .
C5 C 0.3959(5) 0.5704(4) 0.8268(6) 0.054(3) Uani 1 1 d . . . . .
C92 C 0.5814(4) 0.5502(4) 0.6285(6) 0.051(3) Uani 1 1 d . . . . .
H92A H 0.581275 0.532587 0.672525 0.077 Uiso 1 1 calc R U . . .
H92B H 0.589032 0.580540 0.642720 0.077 Uiso 1 1 calc R U . . .
H92C H 0.609429 0.539351 0.602731 0.077 Uiso 1 1 calc R U . . .
C10 C 0.5120(4) 0.6584(4) 0.7764(6) 0.055(3) Uani 1 1 d . . . . .
H10A H 0.502220 0.667615 0.822794 0.083 Uiso 1 1 calc R U . . .
H10B H 0.536105 0.680022 0.760737 0.083 Uiso 1 1 calc R U . . .
H10C H 0.530660 0.630262 0.783379 0.083 Uiso 1 1 calc R U . . .
C28 C 0.1570(7) 0.5356(4) 0.8804(7) 0.074(5) Uani 1 1 d . . . . .
H28A H 0.191428 0.551492 0.890640 0.111 Uiso 1 1 calc R U . . .
H28B H 0.143563 0.531362 0.926232 0.111 Uiso 1 1 calc R U . . .
H28C H 0.130361 0.552303 0.845824 0.111 Uiso 1 1 calc R U . . .
C78 C 0.1920(4) 0.4322(4) 0.3643(6) 0.046(3) Uani 1 1 d . . . . .
H78A H 0.186172 0.456781 0.395630 0.069 Uiso 1 1 calc R U . . .
H78B H 0.182621 0.405081 0.386647 0.069 Uiso 1 1 calc R U . . .
H78C H 0.168987 0.435663 0.315745 0.069 Uiso 1 1 calc R U . . .
C100 C -0.0488(4) 0.5845(4) 0.5652(7) 0.050(3) Uani 1 1 d . . . . .
H10V H -0.085893 0.579336 0.538900 0.075 Uiso 1 1 calc R U . . .
H10W H -0.042318 0.615790 0.570815 0.075 Uiso 1 1 calc R U . . .
H10X H -0.043843 0.570863 0.613863 0.075 Uiso 1 1 calc R U . . .
C91 C 0.4712(5) 0.5069(4) 0.6642(7) 0.060(3) Uani 1 1 d . . . . .
H91A H 0.444181 0.483703 0.653622 0.090 Uiso 1 1 calc R U . . .
H91B H 0.459061 0.528599 0.696234 0.090 Uiso 1 1 calc R U . . .
H91C H 0.505968 0.494623 0.688679 0.090 Uiso 1 1 calc R U . . .
C93 C 0.5529(5) 0.5928(4) 0.4695(7) 0.058(3) Uani 1 1 d . . . . .
H93A H 0.588586 0.578837 0.478121 0.088 Uiso 1 1 calc R U . . .
H93B H 0.556175 0.622147 0.490506 0.088 Uiso 1 1 calc R U . . .
H93C H 0.538895 0.594663 0.416512 0.088 Uiso 1 1 calc R U . . .
C68 C 0.0436(4) 0.5692(4) 0.1389(6) 0.055(3) Uani 1 1 d . . . . .
H68A H 0.053405 0.542587 0.167222 0.083 Uiso 1 1 calc R U . . .
H68B H 0.029892 0.561799 0.087355 0.083 Uiso 1 1 calc R U . . .
H68C H 0.015403 0.584745 0.158695 0.083 Uiso 1 1 calc R U . . .
C21 C 0.2462(6) 0.4164(3) 0.6461(7) 0.060(4) Uani 1 1 d . . . . .
C103 C 0.1256(5) 0.5218(3) 0.4956(8) 0.064(4) Uani 1 1 d . . . . .
H10Y H 0.143919 0.520659 0.547113 0.096 Uiso 1 1 calc R U . . .
H H 0.145299 0.541501 0.468396 0.096 Uiso 1 1 calc R U . . .
HA H 0.124811 0.492597 0.474149 0.096 Uiso 1 1 calc R U . . .
C23 C 0.2120(5) 0.4094(4) 0.5696(6) 0.054(3) Uani 1 1 d . . . . .
H23A H 0.174018 0.404810 0.573667 0.081 Uiso 1 1 calc R U . . .
H23B H 0.225339 0.383912 0.546858 0.081 Uiso 1 1 calc R U . . .
H23C H 0.214620 0.435119 0.539230 0.081 Uiso 1 1 calc R U . . .
C80 C 0.2585(6) 0.3957(3) 0.3005(6) 0.057(3) Uani 1 1 d . . . . .
H80A H 0.238730 0.404229 0.251876 0.085 Uiso 1 1 calc R U . . .
H80B H 0.243981 0.368136 0.314972 0.085 Uiso 1 1 calc R U . . .
H80C H 0.297073 0.392142 0.298845 0.085 Uiso 1 1 calc R U . . .
C12 C 0.4611(6) 0.5163(6) 0.8913(9) 0.109(7) Uani 1 1 d . . . . .
H12A H 0.451780 0.498136 0.847263 0.164 Uiso 1 1 calc R U . . .
H12B H 0.471085 0.497670 0.934599 0.164 Uiso 1 1 calc R U . . .
H12C H 0.491840 0.535088 0.886665 0.164 Uiso 1 1 calc R U . . .
C90 C 0.3774(4) 0.5217(4) 0.5240(7) 0.059(3) Uani 1 1 d . . . . .
H90A H 0.361479 0.516940 0.472157 0.089 Uiso 1 1 calc R U . . .
H90B H 0.357508 0.544784 0.543864 0.089 Uiso 1 1 calc R U . . .
H90C H 0.375166 0.494777 0.551588 0.089 Uiso 1 1 calc R U . . .
C11 C 0.4123(5) 0.5443(6) 0.8995(7) 0.073(4) Uani 1 1 d . . . . .
C102 C 0.0383(5) 0.5311(4) 0.3496(7) 0.056(3) Uani 1 1 d . . . . .
H10Z H 0.064397 0.507201 0.351784 0.085 Uiso 1 1 calc R U . . .
HB H 0.052477 0.556873 0.328681 0.085 Uiso 1 1 calc R U . . .
HC H 0.003781 0.522515 0.318766 0.085 Uiso 1 1 calc R U . . .
C101 C -0.0681(5) 0.5672(4) 0.3902(7) 0.058(3) Uani 1 1 d . . . . .
H10 H -0.064188 0.554932 0.342664 0.087 Uiso 1 1 calc R U . . .
HD H -0.073790 0.598618 0.385278 0.087 Uiso 1 1 calc R U . . .
HE H -0.099228 0.553749 0.406376 0.087 Uiso 1 1 calc R U . . .
C22 C 0.3064(5) 0.4187(4) 0.6450(7) 0.062(4) Uani 1 1 d . . . . .
H22A H 0.314101 0.445053 0.619127 0.094 Uiso 1 1 calc R U . . .
H22B H 0.317139 0.393104 0.619598 0.094 Uiso 1 1 calc R U . . .
H22C H 0.326928 0.419348 0.695475 0.094 Uiso 1 1 calc R U . . .
C13 C 0.4286(6) 0.5779(6) 0.9618(7) 0.098(6) Uani 1 1 d . . . . .
H13A H 0.459934 0.594632 0.952835 0.148 Uiso 1 1 calc R U . . .
H13B H 0.438085 0.562694 1.008889 0.148 Uiso 1 1 calc R U . . .
H13C H 0.398132 0.597600 0.963036 0.148 Uiso 1 1 calc R U . . .
C108 C 0.0991(7) 0.3809(5) -0.0276(9) 0.058(4) Uani 0.751(8) 1 d . . P . .
H10D H 0.120530 0.354277 -0.016444 0.087 Uiso 0.751(8) 1 calc R U P . .
H10E H 0.115189 0.398933 -0.061474 0.087 Uiso 0.751(8) 1 calc R U P . .
H10F H 0.061832 0.373282 -0.050484 0.087 Uiso 0.751(8) 1 calc R U P . .
C24 C 0.2358(7) 0.3766(4) 0.6918(8) 0.083(5) Uani 1 1 d . . . . .
H24A H 0.258861 0.378394 0.740618 0.124 Uiso 1 1 calc R U . . .
H24B H 0.244356 0.350042 0.667170 0.124 Uiso 1 1 calc R U . . .
H24C H 0.197612 0.376124 0.696653 0.124 Uiso 1 1 calc R U . . .
C109 C 0.0702(9) 0.4650(5) 0.0353(10) 0.080(6) Uani 0.751(8) 1 d . . P . .
H10G H 0.044046 0.464194 -0.011184 0.120 Uiso 0.751(8) 1 calc R U P . .
H10H H 0.099419 0.485418 0.031017 0.120 Uiso 0.751(8) 1 calc R U P . .
H10I H 0.051838 0.474534 0.074767 0.120 Uiso 0.751(8) 1 calc R U P . .
C107 C -0.0350(8) 0.3568(7) 0.1406(10) 0.096(8) Uani 0.751(8) 1 d . . P . .
H10J H -0.056803 0.374799 0.102490 0.144 Uiso 0.751(8) 1 calc R U P . .
H10K H -0.053460 0.354167 0.182459 0.144 Uiso 0.751(8) 1 calc R U P . .
H10L H -0.030172 0.327869 0.120663 0.144 Uiso 0.751(8) 1 calc R U P . .
C116 C -0.0476(8) 0.7720(7) 0.4777(15) 0.095(7) Uani 0.718(8) 1 d . . P . .
H11D H -0.048600 0.803772 0.475382 0.142 Uiso 0.718(8) 1 calc R U P . .
H11E H -0.028611 0.760697 0.440063 0.142 Uiso 0.718(8) 1 calc R U P . .
H11F H -0.028572 0.762731 0.526332 0.142 Uiso 0.718(8) 1 calc R U P . .
C110 C 0.1668(8) 0.4212(12) 0.1103(12) 0.154(15) Uani 0.751(8) 1 d . . P . .
H11A H 0.187577 0.394025 0.116608 0.231 Uiso 0.751(8) 1 calc R U P . .
H11B H 0.163668 0.432751 0.158567 0.231 Uiso 0.751(8) 1 calc R U P . .
H11C H 0.185565 0.442390 0.084473 0.231 Uiso 0.751(8) 1 calc R U P . .
C106 C 0.0688(7) 0.3462(8) 0.2465(12) 0.091(7) Uani 0.751(8) 1 d . . P . .
H10M H 0.063246 0.315504 0.232788 0.137 Uiso 0.751(8) 1 calc R U P . .
H10N H 0.055491 0.351632 0.292043 0.137 Uiso 0.751(8) 1 calc R U P . .
H10O H 0.107592 0.353023 0.253878 0.137 Uiso 0.751(8) 1 calc R U P . .
C105 C 0.0246(10) 0.4382(7) 0.2048(12) 0.105(9) Uani 0.751(8) 1 d . . P . .
H10P H 0.060903 0.449677 0.223778 0.158 Uiso 0.751(8) 1 calc R U P . .
H10Q H 0.003424 0.437866 0.244135 0.158 Uiso 0.751(8) 1 calc R U P . .
H10R H 0.006377 0.456647 0.164485 0.158 Uiso 0.751(8) 1 calc R U P . .
C115 C -0.1204(13) 0.6928(7) 0.461(2) 0.191(17) Uani 0.718(8) 1 d . . P . .
H11G H -0.103544 0.681909 0.509275 0.287 Uiso 0.718(8) 1 calc R U P . .
H11H H -0.100455 0.681825 0.423836 0.287 Uiso 0.718(8) 1 calc R U P . .
H11I H -0.158142 0.682861 0.448687 0.287 Uiso 0.718(8) 1 calc R U P . .
C112 C -0.1935(12) 0.7133(9) 0.6186(17) 0.175(15) Uani 0.718(8) 1 d . . P . .
H11J H -0.229736 0.713321 0.587616 0.263 Uiso 0.718(8) 1 calc R U P . .
H11K H -0.196817 0.711258 0.670330 0.263 Uiso 0.718(8) 1 calc R U P . .
H11L H -0.172816 0.688413 0.605769 0.263 Uiso 0.718(8) 1 calc R U P . .
C113 C -0.198(2) 0.8092(12) 0.625(2) 0.26(2) Uani 0.718(8) 1 d . . P . .
H11M H -0.178529 0.836230 0.618919 0.394 Uiso 0.718(8) 1 calc R U P . .
H11N H -0.202852 0.807040 0.676424 0.394 Uiso 0.718(8) 1 calc R U P . .
H11O H -0.233262 0.809295 0.592498 0.394 Uiso 0.718(8) 1 calc R U P . .
C114 C -0.1541(14) 0.7704(13) 0.3701(15) 0.181(15) Uani 0.718(8) 1 d . . P . .
H11P H -0.191413 0.759438 0.359975 0.272 Uiso 0.718(8) 1 calc R U P . .
H11Q H -0.134915 0.760136 0.331878 0.272 Uiso 0.718(8) 1 calc R U P . .
H11R H -0.154546 0.802240 0.370305 0.272 Uiso 0.718(8) 1 calc R U P . .
C111 C -0.1023(18) 0.7715(19) 0.660(2) 0.30(3) Uani 0.718(8) 1 d . . P . .
H11S H -0.075272 0.750346 0.650801 0.452 Uiso 0.718(8) 1 calc R U P . .
H11T H -0.108146 0.768102 0.710776 0.452 Uiso 0.718(8) 1 calc R U P . .
H11U H -0.089363 0.800970 0.653503 0.452 Uiso 0.718(8) 1 calc R U P . .
O7 O 0.0630(7) 0.3831(4) 0.1052(8) 0.105(6) Uani 0.751(8) 1 d . . P . .
C1 C 0.3298(4) 0.5885(3) 0.7167(4) 0.0250(19) Uani 1 1 d . . . . .
C14 C 0.3681(6) 0.5148(7) 0.9162(9) 0.128(9) Uani 1 1 d . . . . .
H14A H 0.334620 0.531509 0.914281 0.192 Uiso 1 1 calc R U . . .
H14B H 0.379275 0.502327 0.965406 0.192 Uiso 1 1 calc R U . . .
H14C H 0.361690 0.491327 0.879858 0.192 Uiso 1 1 calc R U . . .
C84A C 0.3773(6) 0.5001(5) 0.1748(8) 0.054(4) Uani 0.838(15) 1 d . . P A 1
H84A H 0.405582 0.516172 0.207856 0.081 Uiso 0.838(15) 1 calc R U P A 1
H84B H 0.387013 0.497891 0.126172 0.081 Uiso 0.838(15) 1 calc R U P A 1
H84C H 0.373794 0.470937 0.194506 0.081 Uiso 0.838(15) 1 calc R U P A 1
C82A C 0.2820(6) 0.5015(5) 0.1051(6) 0.054(4) Uani 0.838(15) 1 d . . P A 1
H82A H 0.276901 0.471074 0.117880 0.082 Uiso 0.838(15) 1 calc R U P A 1
H82B H 0.295728 0.502785 0.059003 0.082 Uiso 0.838(15) 1 calc R U P A 1
H82C H 0.247197 0.516815 0.099025 0.082 Uiso 0.838(15) 1 calc R U P A 1
C83A C 0.3310(7) 0.5705(5) 0.1436(8) 0.065(5) Uani 0.838(15) 1 d . . P A 1
H83A H 0.297885 0.586979 0.145375 0.098 Uiso 0.838(15) 1 calc R U P A 1
H83B H 0.337774 0.570368 0.093268 0.098 Uiso 0.838(15) 1 calc R U P A 1
H83C H 0.361746 0.584002 0.176343 0.098 Uiso 0.838(15) 1 calc R U P A 1
C83B C 0.3775(18) 0.5481(15) 0.188(3) 0.016(12) Uani 0.162(15) 1 d . U P A 2
H83D H 0.400576 0.534120 0.229725 0.024 Uiso 0.162(15) 1 calc R U P A 2
H83E H 0.370489 0.578266 0.200112 0.024 Uiso 0.162(15) 1 calc R U P A 2
H83F H 0.395849 0.547693 0.145425 0.024 Uiso 0.162(15) 1 calc R U P A 2
C82B C 0.285(3) 0.543(2) 0.114(3) 0.045(18) Uani 0.162(15) 1 d . U P A 2
H82D H 0.297594 0.542877 0.067371 0.067 Uiso 0.162(15) 1 calc R U P A 2
H82E H 0.278956 0.573144 0.128299 0.067 Uiso 0.162(15) 1 calc R U P A 2
H82F H 0.250950 0.526779 0.109247 0.067 Uiso 0.162(15) 1 calc R U P A 2
C84B C 0.338(3) 0.476(2) 0.143(4) 0.042(17) Uani 0.162(15) 1 d . U P A 2
H84D H 0.354767 0.458478 0.186013 0.062 Uiso 0.162(15) 1 calc R U P A 2
H84E H 0.364152 0.477708 0.109175 0.062 Uiso 0.162(15) 1 calc R U P A 2
H84F H 0.305199 0.461259 0.117829 0.062 Uiso 0.162(15) 1 calc R U P A 2
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'
Fe Fe 0.3463 0.8444 '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'
Si Si 0.0817 0.0704 '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
_geom_angle_publ_flag
O6 Ni3 N2 98.1(3) . . ?
O6 Ni3 N1 170.2(3) . . ?
N2 Ni3 N1 72.5(3) . . ?
O6 Ni3 O3 92.0(2) . . ?
N2 Ni3 O3 169.4(3) . . ?
N1 Ni3 O3 97.3(3) . . ?
O6 Ni3 Ni1 127.24(17) . . ?
N2 Ni3 Ni1 48.0(2) . . ?
N1 Ni3 Ni1 48.1(2) . . ?
O3 Ni3 Ni1 126.79(18) . . ?
O6 Ni3 Ni2 126.29(17) . . ?
N2 Ni3 Ni2 44.9(2) . . ?
N1 Ni3 Ni2 44.8(2) . . ?
O3 Ni3 Ni2 125.39(16) . . ?
Ni1 Ni3 Ni2 62.53(4) . . ?
N1 Ni2 N2 72.8(3) . . ?
N1 Ni2 O2 96.7(3) . . ?
N2 Ni2 O2 169.2(3) . . ?
N1 Ni2 O5 170.6(3) . . ?
N2 Ni2 O5 97.8(3) . . ?
O2 Ni2 O5 92.7(3) . . ?
N1 Ni2 Ni3 45.1(2) . . ?
N2 Ni2 Ni3 44.98(19) . . ?
O2 Ni2 Ni3 128.52(18) . . ?
O5 Ni2 Ni3 126.93(19) . . ?
N1 Ni2 Ni1 44.3(2) . . ?
N2 Ni2 Ni1 44.2(2) . . ?
O2 Ni2 Ni1 126.0(2) . . ?
O5 Ni2 Ni1 129.03(18) . . ?
Ni3 Ni2 Ni1 55.79(4) . . ?
N2 Ni1 N1 73.0(3) . . ?
N2 Ni1 O4 97.5(3) . . ?
N1 Ni1 O4 170.5(3) . . ?
N2 Ni1 O1 168.4(3) . . ?
N1 Ni1 O1 97.1(3) . . ?
O4 Ni1 O1 92.2(2) . . ?
N2 Ni1 Ni3 48.4(2) . . ?
N1 Ni1 Ni3 48.5(2) . . ?
O4 Ni1 Ni3 125.31(17) . . ?
O1 Ni1 Ni3 128.94(18) . . ?
N2 Ni1 Ni2 44.5(2) . . ?
N1 Ni1 Ni2 44.3(2) . . ?
O4 Ni1 Ni2 127.85(18) . . ?
O1 Ni1 Ni2 124.07(18) . . ?
Ni3 Ni1 Ni2 61.68(4) . . ?
C95 Fe04 C95 180.0 . 3_566 ?
C95 Fe04 C96 40.3(4) . . ?
C95 Fe04 C96 139.7(4) 3_566 . ?
C95 Fe04 C96 139.7(4) . 3_566 ?
C95 Fe04 C96 40.3(4) 3_566 3_566 ?
C96 Fe04 C96 180.0(3) . 3_566 ?
C95 Fe04 C97 66.8(4) . . ?
C95 Fe04 C97 113.2(4) 3_566 . ?
C96 Fe04 C97 39.9(4) . . ?
C96 Fe04 C97 140.1(4) 3_566 . ?
C95 Fe04 C97 113.2(4) . 3_566 ?
C95 Fe04 C97 66.8(4) 3_566 3_566 ?
C96 Fe04 C97 140.1(4) . 3_566 ?
C96 Fe04 C97 39.9(4) 3_566 3_566 ?
C97 Fe04 C97 180.0 . 3_566 ?
C95 Fe04 C99 139.9(4) . 3_566 ?
C95 Fe04 C99 40.1(4) 3_566 3_566 ?
C96 Fe04 C99 112.4(4) . 3_566 ?
C96 Fe04 C99 67.6(4) 3_566 3_566 ?
C97 Fe04 C99 113.3(4) . 3_566 ?
C97 Fe04 C99 66.7(4) 3_566 3_566 ?
C95 Fe04 C99 40.1(4) . . ?
C95 Fe04 C99 139.9(4) 3_566 . ?
C96 Fe04 C99 67.6(4) . . ?
C96 Fe04 C99 112.4(4) 3_566 . ?
C97 Fe04 C99 66.7(4) . . ?
C97 Fe04 C99 113.3(4) 3_566 . ?
C99 Fe04 C99 180.0 3_566 . ?
C95 Fe04 C98 66.7(4) . . ?
C95 Fe04 C98 113.3(4) 3_566 . ?
C96 Fe04 C98 67.0(4) . . ?
C96 Fe04 C98 113.0(4) 3_566 . ?
C97 Fe04 C98 39.5(4) . . ?
C97 Fe04 C98 140.5(4) 3_566 . ?
C99 Fe04 C98 140.5(4) 3_566 . ?
C99 Fe04 C98 39.5(4) . . ?
C95 Fe04 C98 113.3(4) . 3_566 ?
C95 Fe04 C98 66.7(4) 3_566 3_566 ?
C96 Fe04 C98 113.0(4) . 3_566 ?
C96 Fe04 C98 67.0(4) 3_566 3_566 ?
C97 Fe04 C98 140.5(4) . 3_566 ?
C97 Fe04 C98 39.5(4) 3_566 3_566 ?
C99 Fe04 C98 39.5(4) 3_566 3_566 ?
C99 Fe04 C98 140.5(4) . 3_566 ?
C98 Fe04 C98 180.0 . 3_566 ?
C87 Fe05 C87 180.0 3_666 . ?
C87 Fe05 C88 138.7(4) 3_666 . ?
C87 Fe05 C88 41.3(4) . . ?
C87 Fe05 C88 41.3(4) 3_666 3_666 ?
C87 Fe05 C88 138.7(4) . 3_666 ?
C88 Fe05 C88 180.0 . 3_666 ?
C87 Fe05 C86 140.4(4) 3_666 . ?
C87 Fe05 C86 39.6(4) . . ?
C88 Fe05 C86 67.9(4) . . ?
C88 Fe05 C86 112.1(4) 3_666 . ?
C87 Fe05 C86 39.6(4) 3_666 3_666 ?
C87 Fe05 C86 140.4(4) . 3_666 ?
C88 Fe05 C86 112.1(4) . 3_666 ?
C88 Fe05 C86 67.9(4) 3_666 3_666 ?
C86 Fe05 C86 180.0(5) . 3_666 ?
C87 Fe05 C85 112.9(4) 3_666 . ?
C87 Fe05 C85 67.1(4) . . ?
C88 Fe05 C85 67.9(4) . . ?
C88 Fe05 C85 112.1(4) 3_666 . ?
C86 Fe05 C85 39.6(4) . . ?
C86 Fe05 C85 140.4(4) 3_666 . ?
C87 Fe05 C85 67.1(4) 3_666 3_666 ?
C87 Fe05 C85 112.9(4) . 3_666 ?
C88 Fe05 C85 112.1(4) . 3_666 ?
C88 Fe05 C85 67.9(4) 3_666 3_666 ?
C86 Fe05 C85 140.4(4) . 3_666 ?
C86 Fe05 C85 39.6(4) 3_666 3_666 ?
C85 Fe05 C85 180.0 . 3_666 ?
C87 Fe05 C89 112.5(4) 3_666 . ?
C87 Fe05 C89 67.5(4) . . ?
C88 Fe05 C89 39.9(4) . . ?
C88 Fe05 C89 140.1(4) 3_666 . ?
C86 Fe05 C89 67.1(4) . . ?
C86 Fe05 C89 112.9(4) 3_666 . ?
C85 Fe05 C89 40.5(4) . . ?
C85 Fe05 C89 139.5(4) 3_666 . ?
C87 Fe05 C89 67.5(4) 3_666 3_666 ?
C87 Fe05 C89 112.5(4) . 3_666 ?
C88 Fe05 C89 140.1(4) . 3_666 ?
C88 Fe05 C89 39.9(4) 3_666 3_666 ?
C86 Fe05 C89 112.9(4) . 3_666 ?
C86 Fe05 C89 67.1(4) 3_666 3_666 ?
C85 Fe05 C89 139.5(4) . 3_666 ?
C85 Fe05 C89 40.5(4) 3_666 3_666 ?
C89 Fe05 C89 180.0 . 3_666 ?
N2 P2 C43 108.8(4) . . ?
N2 P2 C71 108.4(3) . . ?
C43 P2 C71 111.6(4) . . ?
N2 P2 C57 109.0(4) . . ?
C43 P2 C57 109.8(3) . . ?
C71 P2 C57 109.1(4) . . ?
N1 P1 C1 106.7(4) . . ?
N1 P1 C29 110.3(3) . . ?
C1 P1 C29 110.1(4) . . ?
N1 P1 C15 108.8(4) . . ?
C1 P1 C15 109.2(4) . . ?
C29 P1 C15 111.5(4) . . ?
O7 Si2 C108 107.9(7) . . ?
O7 Si2 C109 111.1(9) . . ?
C108 Si2 C109 110.2(8) . . ?
O7 Si2 C110 109.9(11) . . ?
C108 Si2 C110 113.7(11) . . ?
C109 Si2 C110 104.0(13) . . ?
O7 Si1 C107 110.7(9) . . ?
O7 Si1 C105 108.7(8) . . ?
C107 Si1 C105 112.2(11) . . ?
O7 Si1 C106 108.5(9) . . ?
C107 Si1 C106 106.8(10) . . ?
C105 Si1 C106 110.0(11) . . ?
C2 O1 Ni1 130.3(5) . . ?
C30 O3 Ni3 127.9(5) . . ?
C44 O4 Ni1 130.1(5) . . ?
C72 O5 Ni2 129.7(5) . . ?
C58 O6 Ni3 130.6(5) . . ?
C16 O2 Ni2 129.7(5) . . ?
P2 N2 Ni1 127.8(4) . . ?
P2 N2 Ni2 126.2(4) . . ?
Ni1 N2 Ni2 91.3(3) . . ?
P2 N2 Ni3 125.1(4) . . ?
Ni1 N2 Ni3 83.6(3) . . ?
Ni2 N2 Ni3 90.1(3) . . ?
O8 Si4 C115 109.1(13) . . ?
O8 Si4 C114 107.4(13) . . ?
C115 Si4 C114 108.9(19) . . ?
O8 Si4 C116 111.3(9) . . ?
C115 Si4 C116 112.1(12) . . ?
C114 Si4 C116 107.9(14) . . ?
P1 N1 Ni1 126.9(4) . . ?
P1 N1 Ni2 126.6(4) . . ?
Ni1 N1 Ni2 91.4(3) . . ?
P1 N1 Ni3 125.6(4) . . ?
Ni1 N1 Ni3 83.3(3) . . ?
Ni2 N1 Ni3 90.1(3) . . ?
C44 C43 C48 121.5(7) . . ?
C44 C43 P2 122.9(6) . . ?
C48 C43 P2 115.4(6) . . ?
C45 C46 C47 124.6(7) . . ?
C45 C46 H46 117.7 . . ?
C47 C46 H46 117.7 . . ?
C46 C45 C44 118.9(7) . . ?
C46 C45 C49 119.9(7) . . ?
C44 C45 C49 121.2(7) . . ?
O1 C2 C1 123.9(8) . . ?
O1 C2 C3 120.2(8) . . ?
C1 C2 C3 115.9(7) . . ?
O4 C44 C43 123.4(7) . . ?
O4 C44 C45 119.5(7) . . ?
C43 C44 C45 117.0(7) . . ?
C60 C59 C58 119.4(8) . . ?
C60 C59 C63 120.7(8) . . ?
C58 C59 C63 119.9(7) . . ?
O8 Si3 C111 112.1(16) . . ?
O8 Si3 C113 107.5(14) . . ?
C111 Si3 C113 101(3) . . ?
O8 Si3 C112 111.5(13) . . ?
C111 Si3 C112 115.1(19) . . ?
C113 Si3 C112 109.3(18) . . ?
C48 C47 C46 117.2(8) . . ?
C48 C47 C53 122.1(7) . . ?
C46 C47 C53 120.6(7) . . ?
C59 C60 C61 125.5(9) . . ?
C59 C60 H60 117.2 . . ?
C61 C60 H60 117.2 . . ?
O5 C72 C71 125.1(7) . . ?
O5 C72 C73 119.6(7) . . ?
C71 C72 C73 115.4(7) . . ?
C31 C32 C33 125.0(8) . . ?
C31 C32 H32 117.5 . . ?
C33 C32 H32 117.5 . . ?
C47 C48 C43 120.7(8) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C34 C29 C30 122.6(7) . . ?
C34 C29 P1 117.0(6) . . ?
C30 C29 P1 119.8(6) . . ?
O6 C58 C59 121.1(8) . . ?
O6 C58 C57 122.3(8) . . ?
C59 C58 C57 116.6(7) . . ?
C61 C62 C57 121.4(8) . . ?
C61 C62 H62 119.3 . . ?
C57 C62 H62 119.3 . . ?
C72 C71 C76 121.5(7) . . ?
C72 C71 P2 120.6(6) . . ?
C76 C71 P2 117.2(6) . . ?
O3 C30 C29 124.9(7) . . ?
O3 C30 C31 118.9(7) . . ?
C29 C30 C31 116.2(7) . . ?
C20 C15 C16 123.0(7) . . ?
C20 C15 P1 116.3(6) . . ?
C16 C15 P1 120.2(6) . . ?
C47 C53 C55 109.3(7) . . ?
C47 C53 C56 111.2(7) . . ?
C55 C53 C56 108.1(7) . . ?
C47 C53 C54 110.9(7) . . ?
C55 C53 C54 109.4(7) . . ?
C56 C53 C54 107.9(7) . . ?
C64 C63 C59 109.5(7) . . ?
C64 C63 C65 110.2(7) . . ?
C59 C63 C65 110.9(7) . . ?
C64 C63 C66 107.6(7) . . ?
C59 C63 C66 112.8(7) . . ?
C65 C63 C66 105.7(7) . . ?
C33 C34 C29 121.8(8) . . ?
C33 C34 H34 119.1 . . ?
C29 C34 H34 119.1 . . ?
C32 C31 C30 118.5(8) . . ?
C32 C31 C35 121.6(7) . . ?
C30 C31 C35 119.9(7) . . ?
C75 C76 C71 121.0(8) . . ?
C75 C76 H76 119.5 . . ?
C71 C76 H76 119.5 . . ?
C62 C57 C58 120.8(7) . . ?
C62 C57 P2 117.8(6) . . ?
C58 C57 P2 120.9(6) . . ?
C34 C33 C32 115.8(7) . . ?
C34 C33 C39 124.0(8) . . ?
C32 C33 C39 120.1(7) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 C61 C60 116.2(8) . . ?
C62 C61 C67 122.5(8) . . ?
C60 C61 C67 121.3(8) . . ?
C5 C6 C1 121.7(10) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C4 C3 C2 119.5(9) . . ?
C4 C3 C7 120.5(8) . . ?
C2 C3 C7 119.9(8) . . ?
C52 C49 C51 107.2(8) . . ?
C52 C49 C50 107.4(7) . . ?
C51 C49 C50 110.8(8) . . ?
C52 C49 C45 112.9(7) . . ?
C51 C49 C45 108.9(7) . . ?
C50 C49 C45 109.7(7) . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C20 C19 C18 115.1(8) . . ?
C20 C19 C25 123.5(9) . . ?
C18 C19 C25 121.3(8) . . ?
O2 C16 C17 120.1(8) . . ?
O2 C16 C15 123.4(8) . . ?
C17 C16 C15 116.4(8) . . ?
C40 C39 C33 112.1(7) . . ?
C40 C39 C42 109.0(8) . . ?
C33 C39 C42 109.1(7) . . ?
C40 C39 C41 108.7(8) . . ?
C33 C39 C41 108.9(7) . . ?
C42 C39 C41 108.9(7) . . ?
C31 C35 C36 110.4(7) . . ?
C31 C35 C38 113.4(7) . . ?
C36 C35 C38 104.7(7) . . ?
C31 C35 C37 111.3(7) . . ?
C36 C35 C37 111.0(7) . . ?
C38 C35 C37 105.8(7) . . ?
C74 C75 C76 117.4(8) . . ?
C74 C75 C81 121.9(8) . . ?
C76 C75 C81 120.7(8) . . ?
C19 C20 C15 121.2(8) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C82B C81 C83B 115(3) . . ?
C84A C81 C83A 109.3(10) . . ?
C82B C81 C75 109(3) . . ?
C84A C81 C75 111.3(9) . . ?
C83B C81 C75 106.0(19) . . ?
C83A C81 C75 113.5(8) . . ?
C84A C81 C82A 107.9(10) . . ?
C83A C81 C82A 106.3(11) . . ?
C75 C81 C82A 108.3(8) . . ?
C82B C81 C84B 110(4) . . ?
C83B C81 C84B 107(3) . . ?
C75 C81 C84B 109(3) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C9 C7 C3 111.8(7) . . ?
C9 C7 C8 109.9(8) . . ?
C3 C7 C8 107.9(8) . . ?
C9 C7 C10 106.5(9) . . ?
C3 C7 C10 113.5(8) . . ?
C8 C7 C10 107.1(8) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C74 C73 C72 119.6(8) . . ?
C74 C73 C77 121.2(8) . . ?
C72 C73 C77 119.2(7) . . ?
C73 C74 C75 125.0(8) . . ?
C73 C74 H74 117.5 . . ?
C75 C74 H74 117.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C19 C25 C27 109.3(9) . . ?
C19 C25 C26 109.9(10) . . ?
C27 C25 C26 110.1(9) . . ?
C19 C25 C28 112.1(8) . . ?
C27 C25 C28 107.9(11) . . ?
C26 C25 C28 107.5(10) . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C97 C98 C99 108.0(9) . . ?
C97 C98 C103 125.9(11) . . ?
C99 C98 C103 126.1(11) . . ?
C97 C98 Fe04 69.4(5) . . ?
C99 C98 Fe04 69.5(5) . . ?
C103 C98 Fe04 127.2(7) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C3 C4 C5 125.6(10) . . ?
C3 C4 H4 117.2 . . ?
C5 C4 H4 117.2 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C80 C77 C78 108.4(9) . . ?
C80 C77 C79 106.8(8) . . ?
C78 C77 C79 111.6(8) . . ?
C80 C77 C73 111.6(7) . . ?
C78 C77 C73 109.0(8) . . ?
C79 C77 C73 109.5(8) . . ?
C96 C95 C99 109.9(9) . . ?
C96 C95 C100 124.4(10) . . ?
C99 C95 C100 125.5(10) . . ?
C96 C95 Fe04 71.5(5) . . ?
C99 C95 Fe04 72.3(5) . . ?
C100 C95 Fe04 126.2(7) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C98 C97 C96 108.8(9) . . ?
C98 C97 C102 125.2(10) . . ?
C96 C97 C102 125.9(11) . . ?
C98 C97 Fe04 71.1(6) . . ?
C96 C97 Fe04 69.4(6) . . ?
C102 C97 Fe04 128.6(7) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C70 C67 C61 113.1(8) . . ?
C70 C67 C69 107.4(9) . . ?
C61 C67 C69 109.7(8) . . ?
C70 C67 C68 107.5(9) . . ?
C61 C67 C68 108.7(8) . . ?
C69 C67 C68 110.4(9) . . ?
C18 C17 C16 117.5(9) . . ?
C18 C17 C21 121.8(8) . . ?
C16 C17 C21 120.7(8) . . ?
C86 C87 C88 108.5(9) . . ?
C86 C87 C92 128.5(10) . . ?
C88 C87 C92 123.0(9) . . ?
C86 C87 Fe05 71.0(6) . . ?
C88 C87 Fe05 70.0(6) . . ?
C92 C87 Fe05 127.4(7) . . ?
C95 C99 C98 106.8(10) . . ?
C95 C99 C104 128.4(10) . . ?
C98 C99 C104 124.7(10) . . ?
C95 C99 Fe04 67.6(5) . . ?
C98 C99 Fe04 71.0(6) . . ?
C104 C99 Fe04 126.4(7) . . ?
C88 C89 C85 108.2(9) . . ?
C88 C89 C94 126.6(10) . . ?
C85 C89 C94 125.1(10) . . ?
C88 C89 Fe05 69.4(6) . . ?
C85 C89 Fe05 69.4(5) . . ?
C94 C89 Fe05 125.3(7) . . ?
C86 C85 C89 107.8(9) . . ?
C86 C85 C90 126.6(10) . . ?
C89 C85 C90 125.4(10) . . ?
C86 C85 Fe05 70.0(5) . . ?
C89 C85 Fe05 70.1(5) . . ?
C90 C85 Fe05 128.7(8) . . ?
C17 C18 C19 125.9(8) . . ?
C17 C18 H18 117.1 . . ?
C19 C18 H18 117.1 . . ?
C95 C96 C97 106.5(10) . . ?
C95 C96 C101 130.1(11) . . ?
C97 C96 C101 123.4(11) . . ?
C95 C96 Fe04 68.3(5) . . ?
C97 C96 Fe04 70.7(6) . . ?
C101 C96 Fe04 125.7(7) . . ?
C87 C86 C85 108.9(10) . . ?
C87 C86 C91 126.0(11) . . ?
C85 C86 C91 125.0(10) . . ?
C87 C86 Fe05 69.5(6) . . ?
C85 C86 Fe05 70.3(6) . . ?
C91 C86 Fe05 128.7(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si3 O8 Si4 143.7(9) . . ?
C89 C88 C87 106.5(10) . . ?
C89 C88 C93 126.5(10) . . ?
C87 C88 C93 126.7(9) . . ?
C89 C88 Fe05 70.7(6) . . ?
C87 C88 Fe05 68.8(6) . . ?
C93 C88 Fe05 129.4(8) . . ?
C99 C104 H10S 109.5 . . ?
C99 C104 H10T 109.5 . . ?
H10S C104 H10T 109.5 . . ?
C99 C104 H10U 109.5 . . ?
H10S C104 H10U 109.5 . . ?
H10T C104 H10U 109.5 . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C6 C5 C4 116.1(10) . . ?
C6 C5 C11 120.9(11) . . ?
C4 C5 C11 122.9(10) . . ?
C87 C92 H92A 109.5 . . ?
C87 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C87 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C95 C100 H10V 109.5 . . ?
C95 C100 H10W 109.5 . . ?
H10V C100 H10W 109.5 . . ?
C95 C100 H10X 109.5 . . ?
H10V C100 H10X 109.5 . . ?
H10W C100 H10X 109.5 . . ?
C86 C91 H91A 109.5 . . ?
C86 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C86 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C88 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C88 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C22 C21 C23 112.4(10) . . ?
C22 C21 C17 108.1(10) . . ?
C23 C21 C17 110.7(10) . . ?
C22 C21 C24 108.5(12) . . ?
C23 C21 C24 106.0(11) . . ?
C17 C21 C24 111.2(9) . . ?
C98 C103 H10Y 109.5 . . ?
C98 C103 H 109.5 . . ?
H10Y C103 H 109.5 . . ?
C98 C103 HA 109.5 . . ?
H10Y C103 HA 109.5 . . ?
H C103 HA 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C14 C11 C12 108.3(15) . . ?
C14 C11 C13 110.5(13) . . ?
C12 C11 C13 110.3(12) . . ?
C14 C11 C5 113.8(10) . . ?
C12 C11 C5 106.9(11) . . ?
C13 C11 C5 107.0(13) . . ?
C97 C102 H10Z 109.5 . . ?
C97 C102 HB 109.5 . . ?
H10Z C102 HB 109.5 . . ?
C97 C102 HC 109.5 . . ?
H10Z C102 HC 109.5 . . ?
HB C102 HC 109.5 . . ?
C96 C101 H10 109.5 . . ?
C96 C101 HD 109.5 . . ?
H10 C101 HD 109.5 . . ?
C96 C101 HE 109.5 . . ?
H10 C101 HE 109.5 . . ?
HD C101 HE 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C108 H10D 109.5 . . ?
Si2 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
Si2 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C109 H10G 109.5 . . ?
Si2 C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
Si2 C109 H10I 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
Si1 C107 H10J 109.5 . . ?
Si1 C107 H10K 109.5 . . ?
H10J C107 H10K 109.5 . . ?
Si1 C107 H10L 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
Si4 C116 H11D 109.5 . . ?
Si4 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
Si4 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
Si2 C110 H11A 109.5 . . ?
Si2 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
Si2 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
Si1 C106 H10M 109.5 . . ?
Si1 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
Si1 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
Si1 C105 H10P 109.5 . . ?
Si1 C105 H10Q 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
Si1 C105 H10R 109.5 . . ?
H10P C105 H10R 109.5 . . ?
H10Q C105 H10R 109.5 . . ?
Si4 C115 H11G 109.5 . . ?
Si4 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
Si4 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
Si3 C112 H11J 109.5 . . ?
Si3 C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
Si3 C112 H11L 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
Si3 C113 H11M 109.5 . . ?
Si3 C113 H11N 109.5 . . ?
H11M C113 H11N 109.5 . . ?
Si3 C113 H11O 109.5 . . ?
H11M C113 H11O 109.5 . . ?
H11N C113 H11O 109.5 . . ?
Si4 C114 H11P 109.5 . . ?
Si4 C114 H11Q 109.5 . . ?
H11P C114 H11Q 109.5 . . ?
Si4 C114 H11R 109.5 . . ?
H11P C114 H11R 109.5 . . ?
H11Q C114 H11R 109.5 . . ?
Si3 C111 H11S 109.5 . . ?
Si3 C111 H11T 109.5 . . ?
H11S C111 H11T 109.5 . . ?
Si3 C111 H11U 109.5 . . ?
H11S C111 H11U 109.5 . . ?
H11T C111 H11U 109.5 . . ?
Si1 O7 Si2 149.1(9) . . ?
C6 C1 C2 120.9(8) . . ?
C6 C1 P1 117.6(7) . . ?
C2 C1 P1 120.8(6) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C81 C84A H84A 109.5 . . ?
C81 C84A H84B 109.5 . . ?
H84A C84A H84B 109.5 . . ?
C81 C84A H84C 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C81 C82A H82A 109.5 . . ?
C81 C82A H82B 109.5 . . ?
H82A C82A H82B 109.5 . . ?
C81 C82A H82C 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C81 C83A H83A 109.5 . . ?
C81 C83A H83B 109.5 . . ?
H83A C83A H83B 109.5 . . ?
C81 C83A H83C 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
C81 C83B H83D 109.5 . . ?
C81 C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
C81 C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
C81 C82B H82D 109.5 . . ?
C81 C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C81 C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C81 C84B H84D 109.5 . . ?
C81 C84B H84E 109.5 . . ?
H84D C84B H84E 109.5 . . ?
C81 C84B H84F 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
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
Ni3 O6 1.859(6) . ?
Ni3 N2 1.864(6) . ?
Ni3 N1 1.869(7) . ?
Ni3 O3 1.878(5) . ?
Ni3 Ni1 2.4768(16) . ?
Ni3 Ni2 2.6363(17) . ?
Ni2 N1 1.857(7) . ?
Ni2 N2 1.862(6) . ?
Ni2 O2 1.888(6) . ?
Ni2 O5 1.890(6) . ?
Ni2 Ni1 2.6570(17) . ?
Ni1 N2 1.853(7) . ?
Ni1 N1 1.856(7) . ?
Ni1 O4 1.858(6) . ?
Ni1 O1 1.880(5) . ?
Fe04 C95 2.048(8) . ?
Fe04 C95 2.048(8) 3_566 ?
Fe04 C96 2.091(10) . ?
Fe04 C96 2.091(10) 3_566 ?
Fe04 C97 2.109(10) . ?
Fe04 C97 2.109(10) 3_566 ?
Fe04 C99 2.111(9) 3_566 ?
Fe04 C99 2.111(9) . ?
Fe04 C98 2.131(9) . ?
Fe04 C98 2.131(9) 3_566 ?
Fe05 C87 2.069(11) 3_666 ?
Fe05 C87 2.069(11) . ?
Fe05 C88 2.086(11) . ?
Fe05 C88 2.086(11) 3_666 ?
Fe05 C86 2.089(10) . ?
Fe05 C86 2.089(10) 3_666 ?
Fe05 C85 2.093(9) . ?
Fe05 C85 2.093(9) 3_666 ?
Fe05 C89 2.103(9) . ?
Fe05 C89 2.103(9) 3_666 ?
P2 N2 1.626(7) . ?
P2 C43 1.772(8) . ?
P2 C71 1.781(8) . ?
P2 C57 1.789(8) . ?
P1 N1 1.611(7) . ?
P1 C1 1.779(9) . ?
P1 C29 1.781(7) . ?
P1 C15 1.789(8) . ?
Si2 O7 1.628(11) . ?
Si2 C108 1.808(17) . ?
Si2 C109 1.832(18) . ?
Si2 C110 1.841(18) . ?
Si1 O7 1.582(12) . ?
Si1 C107 1.797(17) . ?
Si1 C105 1.87(2) . ?
Si1 C106 1.90(2) . ?
O1 C2 1.300(9) . ?
O3 C30 1.333(10) . ?
O4 C44 1.336(9) . ?
O5 C72 1.297(10) . ?
O6 C58 1.331(10) . ?
O2 C16 1.314(11) . ?
Si4 O8 1.620(13) . ?
Si4 C115 1.77(2) . ?
Si4 C114 1.86(3) . ?
Si4 C116 1.88(2) . ?
C43 C44 1.418(11) . ?
C43 C48 1.430(11) . ?
C46 C45 1.379(11) . ?
C46 C47 1.407(11) . ?
C46 H46 0.9500 . ?
C45 C44 1.435(11) . ?
C45 C49 1.545(11) . ?
C2 C1 1.433(12) . ?
C2 C3 1.441(12) . ?
C59 C60 1.366(12) . ?
C59 C58 1.406(12) . ?
C59 C63 1.531(11) . ?
Si3 O8 1.568(14) . ?
Si3 C111 1.61(3) . ?
Si3 C113 1.81(4) . ?
Si3 C112 1.82(2) . ?
C47 C48 1.370(11) . ?
C47 C53 1.522(11) . ?
C60 C61 1.394(13) . ?
C60 H60 0.9500 . ?
C72 C71 1.421(11) . ?
C72 C73 1.451(11) . ?
C32 C31 1.364(12) . ?
C32 C33 1.417(11) . ?
C32 H32 0.9500 . ?
C48 H48 0.9500 . ?
C29 C34 1.392(11) . ?
C29 C30 1.408(11) . ?
C58 C57 1.437(11) . ?
C62 C61 1.367(12) . ?
C62 C57 1.419(11) . ?
C62 H62 0.9500 . ?
C71 C76 1.426(11) . ?
C30 C31 1.441(11) . ?
C15 C20 1.402(12) . ?
C15 C16 1.419(12) . ?
C53 C55 1.531(12) . ?
C53 C56 1.541(12) . ?
C53 C54 1.542(11) . ?
C63 C64 1.529(11) . ?
C63 C65 1.546(12) . ?
C63 C66 1.547(12) . ?
C34 C33 1.363(11) . ?
C34 H34 0.9500 . ?
C31 C35 1.525(11) . ?
C76 C75 1.374(12) . ?
C76 H76 0.9500 . ?
C33 C39 1.537(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C67 1.524(12) . ?
C6 C5 1.384(15) . ?
C6 C1 1.410(12) . ?
C6 H6 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C3 C4 1.358(13) . ?
C3 C7 1.523(14) . ?
C49 C52 1.526(13) . ?
C49 C51 1.542(12) . ?
C49 C50 1.547(13) . ?
C42 C39 1.549(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C19 C20 1.378(12) . ?
C19 C18 1.411(14) . ?
C19 C25 1.509(13) . ?
C16 C17 1.416(13) . ?
C39 C40 1.500(13) . ?
C39 C41 1.552(12) . ?
C35 C36 1.528(11) . ?
C35 C38 1.533(12) . ?
C35 C37 1.535(12) . ?
C75 C74 1.373(12) . ?
C75 C81 1.554(12) . ?
C20 H20 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C81 C82B 1.40(7) . ?
C81 C84A 1.504(16) . ?
C81 C83B 1.52(5) . ?
C81 C83A 1.528(16) . ?
C81 C82A 1.582(16) . ?
C81 C84B 1.62(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C7 C9 1.517(14) . ?
C7 C8 1.535(12) . ?
C7 C10 1.539(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C73 C74 1.369(12) . ?
C73 C77 1.555(12) . ?
C74 H74 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C25 C27 1.520(17) . ?
C25 C26 1.531(17) . ?
C25 C28 1.530(16) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C98 C97 1.433(16) . ?
C98 C99 1.435(15) . ?
C98 C103 1.471(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C4 C5 1.386(16) . ?
C4 H4 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C77 C80 1.531(13) . ?
C77 C78 1.539(14) . ?
C77 C79 1.549(14) . ?
C95 C96 1.425(15) . ?
C95 C99 1.428(14) . ?
C95 C100 1.536(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C97 C96 1.433(15) . ?
C97 C102 1.496(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C67 C70 1.514(14) . ?
C67 C69 1.543(15) . ?
C67 C68 1.544(14) . ?
C17 C18 1.407(14) . ?
C17 C21 1.534(14) . ?
C87 C86 1.408(15) . ?
C87 C88 1.464(15) . ?
C87 C92 1.517(15) . ?
C99 C104 1.475(15) . ?
C89 C88 1.428(14) . ?
C89 C85 1.451(15) . ?
C89 C94 1.526(14) . ?
C85 C86 1.417(15) . ?
C85 C90 1.513(15) . ?
C18 H18 0.9500 . ?
C96 C101 1.453(16) . ?
C86 C91 1.522(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C88 C93 1.492(16) . ?
C104 H10S 0.9800 . ?
C104 H10T 0.9800 . ?
C104 H10U 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C5 C11 1.555(15) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C100 H10V 0.9800 . ?
C100 H10W 0.9800 . ?
C100 H10X 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C21 C22 1.518(18) . ?
C21 C23 1.528(17) . ?
C21 C24 1.537(14) . ?
C103 H10Y 0.9800 . ?
C103 H 0.9800 . ?
C103 HA 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C12 C11 1.531(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C11 C14 1.51(2) . ?
C11 C13 1.55(2) . ?
C102 H10Z 0.9800 . ?
C102 HB 0.9800 . ?
C102 HC 0.9800 . ?
C101 H10 0.9800 . ?
C101 HD 0.9800 . ?
C101 HE 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C105 H10P 0.9800 . ?
C105 H10Q 0.9800 . ?
C105 H10R 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
C113 H11M 0.9800 . ?
C113 H11N 0.9800 . ?
C113 H11O 0.9800 . ?
C114 H11P 0.9800 . ?
C114 H11Q 0.9800 . ?
C114 H11R 0.9800 . ?
C111 H11S 0.9800 . ?
C111 H11T 0.9800 . ?
C111 H11U 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
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
N2 Ni1 O1 C2 -6.3(17) . . . . ?
N1 Ni1 O1 C2 24.8(7) . . . . ?
O4 Ni1 O1 C2 -153.6(7) . . . . ?
Ni3 Ni1 O1 C2 65.6(7) . . . . ?
Ni2 Ni1 O1 C2 -13.4(7) . . . . ?
O6 Ni3 O3 C30 -149.6(6) . . . . ?
N2 Ni3 O3 C30 49.0(17) . . . . ?
N1 Ni3 O3 C30 33.7(6) . . . . ?
Ni1 Ni3 O3 C30 -8.2(7) . . . . ?
Ni2 Ni3 O3 C30 71.7(6) . . . . ?
N2 Ni1 O4 C44 28.3(7) . . . . ?
O1 Ni1 O4 C44 -158.0(6) . . . . ?
Ni3 Ni1 O4 C44 -15.0(7) . . . . ?
Ni2 Ni1 O4 C44 64.3(7) . . . . ?
N2 Ni2 O5 C72 26.0(8) . . . . ?
O2 Ni2 O5 C72 -151.6(7) . . . . ?
Ni3 Ni2 O5 C72 63.9(8) . . . . ?
Ni1 Ni2 O5 C72 -8.9(8) . . . . ?
N2 Ni3 O6 C58 30.4(7) . . . . ?
O3 Ni3 O6 C58 -146.2(7) . . . . ?
Ni1 Ni3 O6 C58 72.7(7) . . . . ?
Ni2 Ni3 O6 C58 -8.1(7) . . . . ?
N1 Ni2 O2 C16 32.5(8) . . . . ?
N2 Ni2 O2 C16 46.2(19) . . . . ?
O5 Ni2 O2 C16 -146.7(8) . . . . ?
Ni3 Ni2 O2 C16 -3.0(9) . . . . ?
Ni1 Ni2 O2 C16 68.9(8) . . . . ?
C43 P2 N2 Ni1 -18.9(6) . . . . ?
C71 P2 N2 Ni1 102.6(5) . . . . ?
C57 P2 N2 Ni1 -138.7(4) . . . . ?
C43 P2 N2 Ni2 -146.0(4) . . . . ?
C71 P2 N2 Ni2 -24.4(6) . . . . ?
C57 P2 N2 Ni2 94.3(5) . . . . ?
C43 P2 N2 Ni3 92.9(5) . . . . ?
C71 P2 N2 Ni3 -145.5(4) . . . . ?
C57 P2 N2 Ni3 -26.9(6) . . . . ?
N1 Ni1 N2 P2 179.3(5) . . . . ?
O4 Ni1 N2 P2 -1.3(5) . . . . ?
O1 Ni1 N2 P2 -148.3(11) . . . . ?
Ni3 Ni1 N2 P2 130.2(6) . . . . ?
Ni2 Ni1 N2 P2 -139.9(6) . . . . ?
N1 Ni1 N2 Ni2 -40.8(3) . . . . ?
O4 Ni1 N2 Ni2 138.5(2) . . . . ?
O1 Ni1 N2 Ni2 -8.4(14) . . . . ?
Ni3 Ni1 N2 Ni2 -89.9(3) . . . . ?
N1 Ni1 N2 Ni3 49.1(2) . . . . ?
O4 Ni1 N2 Ni3 -131.5(2) . . . . ?
O1 Ni1 N2 Ni3 81.5(13) . . . . ?
Ni2 Ni1 N2 Ni3 89.9(3) . . . . ?
N1 Ni2 N2 P2 -178.3(5) . . . . ?
O2 Ni2 N2 P2 167.5(12) . . . . ?
O5 Ni2 N2 P2 0.5(5) . . . . ?
Ni3 Ni2 N2 P2 -135.6(6) . . . . ?
Ni1 Ni2 N2 P2 140.9(6) . . . . ?
N1 Ni2 N2 Ni1 40.9(3) . . . . ?
O2 Ni2 N2 Ni1 26.6(16) . . . . ?
O5 Ni2 N2 Ni1 -140.4(3) . . . . ?
Ni3 Ni2 N2 Ni1 83.6(3) . . . . ?
N1 Ni2 N2 Ni3 -42.7(3) . . . . ?
O2 Ni2 N2 Ni3 -56.9(16) . . . . ?
O5 Ni2 N2 Ni3 136.1(3) . . . . ?
Ni1 Ni2 N2 Ni3 -83.6(3) . . . . ?
O6 Ni3 N2 P2 1.6(5) . . . . ?
N1 Ni3 N2 P2 178.7(5) . . . . ?
O3 Ni3 N2 P2 162.8(12) . . . . ?
Ni1 Ni3 N2 P2 -132.4(6) . . . . ?
Ni2 Ni3 N2 P2 136.3(6) . . . . ?
O6 Ni3 N2 Ni1 134.0(2) . . . . ?
N1 Ni3 N2 Ni1 -48.9(3) . . . . ?
O3 Ni3 N2 Ni1 -64.8(15) . . . . ?
Ni2 Ni3 N2 Ni1 -91.3(3) . . . . ?
O6 Ni3 N2 Ni2 -134.7(3) . . . . ?
N1 Ni3 N2 Ni2 42.5(3) . . . . ?
O3 Ni3 N2 Ni2 26.5(16) . . . . ?
Ni1 Ni3 N2 Ni2 91.3(3) . . . . ?
C1 P1 N1 Ni1 -31.6(6) . . . . ?
C29 P1 N1 Ni1 88.1(5) . . . . ?
C15 P1 N1 Ni1 -149.3(4) . . . . ?
C1 P1 N1 Ni2 95.1(5) . . . . ?
C29 P1 N1 Ni2 -145.3(5) . . . . ?
C15 P1 N1 Ni2 -22.7(6) . . . . ?
C1 P1 N1 Ni3 -142.6(5) . . . . ?
C29 P1 N1 Ni3 -23.0(6) . . . . ?
C15 P1 N1 Ni3 99.6(5) . . . . ?
N2 Ni1 N1 P1 -179.1(5) . . . . ?
O1 Ni1 N1 P1 7.1(5) . . . . ?
Ni3 Ni1 N1 P1 -130.2(5) . . . . ?
Ni2 Ni1 N1 P1 139.9(6) . . . . ?
N2 Ni1 N1 Ni2 41.0(3) . . . . ?
O1 Ni1 N1 Ni2 -132.8(3) . . . . ?
Ni3 Ni1 N1 Ni2 89.9(3) . . . . ?
N2 Ni1 N1 Ni3 -49.0(3) . . . . ?
O1 Ni1 N1 Ni3 137.3(2) . . . . ?
Ni2 Ni1 N1 Ni3 -89.9(3) . . . . ?
N2 Ni2 N1 P1 179.1(6) . . . . ?
O2 Ni2 N1 P1 -3.5(5) . . . . ?
Ni3 Ni2 N1 P1 136.6(6) . . . . ?
Ni1 Ni2 N1 P1 -140.1(6) . . . . ?
N2 Ni2 N1 Ni1 -40.8(3) . . . . ?
O2 Ni2 N1 Ni1 136.6(3) . . . . ?
Ni3 Ni2 N1 Ni1 -83.3(3) . . . . ?
N2 Ni2 N1 Ni3 42.6(3) . . . . ?
O2 Ni2 N1 Ni3 -140.1(3) . . . . ?
Ni1 Ni2 N1 Ni3 83.3(3) . . . . ?
N2 Ni3 N1 P1 -179.9(6) . . . . ?
O3 Ni3 N1 P1 -2.8(5) . . . . ?
Ni1 Ni3 N1 P1 131.3(6) . . . . ?
Ni2 Ni3 N1 P1 -137.3(6) . . . . ?
N2 Ni3 N1 Ni1 48.8(3) . . . . ?
O3 Ni3 N1 Ni1 -134.2(2) . . . . ?
Ni2 Ni3 N1 Ni1 91.4(3) . . . . ?
N2 Ni3 N1 Ni2 -42.6(3) . . . . ?
O3 Ni3 N1 Ni2 134.5(3) . . . . ?
Ni1 Ni3 N1 Ni2 -91.4(3) . . . . ?
N2 P2 C43 C44 25.0(7) . . . . ?
C71 P2 C43 C44 -94.7(7) . . . . ?
C57 P2 C43 C44 144.2(6) . . . . ?
N2 P2 C43 C48 -158.9(5) . . . . ?
C71 P2 C43 C48 81.4(6) . . . . ?
C57 P2 C43 C48 -39.7(7) . . . . ?
C47 C46 C45 C44 2.8(12) . . . . ?
C47 C46 C45 C49 -177.2(8) . . . . ?
Ni1 O1 C2 C1 -21.9(11) . . . . ?
Ni1 O1 C2 C3 156.9(6) . . . . ?
Ni1 O4 C44 C43 -27.5(10) . . . . ?
Ni1 O4 C44 C45 154.1(6) . . . . ?
C48 C43 C44 O4 179.9(7) . . . . ?
P2 C43 C44 O4 -4.2(10) . . . . ?
C48 C43 C44 C45 -1.6(10) . . . . ?
P2 C43 C44 C45 174.2(5) . . . . ?
C46 C45 C44 O4 176.6(7) . . . . ?
C49 C45 C44 O4 -3.4(11) . . . . ?
C46 C45 C44 C43 -2.0(10) . . . . ?
C49 C45 C44 C43 178.1(7) . . . . ?
C45 C46 C47 C48 0.1(12) . . . . ?
C45 C46 C47 C53 -179.9(7) . . . . ?
C58 C59 C60 C61 -0.3(13) . . . . ?
C63 C59 C60 C61 178.3(8) . . . . ?
Ni2 O5 C72 C71 -19.3(13) . . . . ?
Ni2 O5 C72 C73 160.5(6) . . . . ?
C46 C47 C48 C43 -3.8(11) . . . . ?
C53 C47 C48 C43 176.2(7) . . . . ?
C44 C43 C48 C47 4.7(11) . . . . ?
P2 C43 C48 C47 -171.5(6) . . . . ?
N1 P1 C29 C34 -155.8(6) . . . . ?
C1 P1 C29 C34 -38.2(7) . . . . ?
C15 P1 C29 C34 83.2(7) . . . . ?
N1 P1 C29 C30 32.5(7) . . . . ?
C1 P1 C29 C30 150.0(6) . . . . ?
C15 P1 C29 C30 -88.5(7) . . . . ?
Ni3 O6 C58 C59 155.2(6) . . . . ?
Ni3 O6 C58 C57 -26.8(11) . . . . ?
C60 C59 C58 O6 -178.9(7) . . . . ?
C63 C59 C58 O6 2.5(11) . . . . ?
C60 C59 C58 C57 3.0(11) . . . . ?
C63 C59 C58 C57 -175.6(7) . . . . ?
O5 C72 C71 C76 173.6(8) . . . . ?
C73 C72 C71 C76 -6.2(12) . . . . ?
O5 C72 C71 P2 -16.2(12) . . . . ?
C73 C72 C71 P2 163.9(6) . . . . ?
N2 P2 C71 C72 35.7(8) . . . . ?
C43 P2 C71 C72 155.5(7) . . . . ?
C57 P2 C71 C72 -82.9(7) . . . . ?
N2 P2 C71 C76 -153.8(6) . . . . ?
C43 P2 C71 C76 -33.9(8) . . . . ?
C57 P2 C71 C76 87.6(7) . . . . ?
Ni3 O3 C30 C29 -30.6(10) . . . . ?
Ni3 O3 C30 C31 149.1(6) . . . . ?
C34 C29 C30 O3 -179.0(7) . . . . ?
P1 C29 C30 O3 -7.7(11) . . . . ?
C34 C29 C30 C31 1.3(11) . . . . ?
P1 C29 C30 C31 172.6(6) . . . . ?
N1 P1 C15 C20 -151.4(7) . . . . ?
C1 P1 C15 C20 92.5(8) . . . . ?
C29 P1 C15 C20 -29.5(8) . . . . ?
N1 P1 C15 C16 36.2(8) . . . . ?
C1 P1 C15 C16 -80.0(8) . . . . ?
C29 P1 C15 C16 158.1(7) . . . . ?
C48 C47 C53 C55 -116.6(9) . . . . ?
C46 C47 C53 C55 63.4(10) . . . . ?
C48 C47 C53 C56 2.6(11) . . . . ?
C46 C47 C53 C56 -177.3(7) . . . . ?
C48 C47 C53 C54 122.7(8) . . . . ?
C46 C47 C53 C54 -57.3(10) . . . . ?
C60 C59 C63 C64 -117.9(8) . . . . ?
C58 C59 C63 C64 60.8(9) . . . . ?
C60 C59 C63 C65 120.3(8) . . . . ?
C58 C59 C63 C65 -61.1(9) . . . . ?
C60 C59 C63 C66 2.0(11) . . . . ?
C58 C59 C63 C66 -179.4(7) . . . . ?
C30 C29 C34 C33 -1.1(12) . . . . ?
P1 C29 C34 C33 -172.6(6) . . . . ?
C33 C32 C31 C30 3.9(13) . . . . ?
C33 C32 C31 C35 -178.2(8) . . . . ?
O3 C30 C31 C32 177.7(7) . . . . ?
C29 C30 C31 C32 -2.6(11) . . . . ?
O3 C30 C31 C35 -0.2(11) . . . . ?
C29 C30 C31 C35 179.5(7) . . . . ?
C72 C71 C76 C75 3.4(13) . . . . ?
P2 C71 C76 C75 -167.1(7) . . . . ?
C61 C62 C57 C58 2.8(12) . . . . ?
C61 C62 C57 P2 -168.6(6) . . . . ?
O6 C58 C57 C62 177.7(7) . . . . ?
C59 C58 C57 C62 -4.3(11) . . . . ?
O6 C58 C57 P2 -11.3(10) . . . . ?
C59 C58 C57 P2 166.8(6) . . . . ?
N2 P2 C57 C62 -153.2(6) . . . . ?
C43 P2 C57 C62 87.6(6) . . . . ?
C71 P2 C57 C62 -35.0(7) . . . . ?
N2 P2 C57 C58 35.5(7) . . . . ?
C43 P2 C57 C58 -83.7(7) . . . . ?
C71 P2 C57 C58 153.7(6) . . . . ?
C29 C34 C33 C32 2.1(11) . . . . ?
C29 C34 C33 C39 178.2(7) . . . . ?
C31 C32 C33 C34 -3.6(12) . . . . ?
C31 C32 C33 C39 -179.9(8) . . . . ?
C57 C62 C61 C60 0.0(12) . . . . ?
C57 C62 C61 C67 178.7(8) . . . . ?
C59 C60 C61 C62 -1.3(13) . . . . ?
C59 C60 C61 C67 180.0(8) . . . . ?
O1 C2 C3 C4 -177.7(9) . . . . ?
C1 C2 C3 C4 1.2(13) . . . . ?
O1 C2 C3 C7 7.1(12) . . . . ?
C1 C2 C3 C7 -174.1(8) . . . . ?
C46 C45 C49 C52 4.3(11) . . . . ?
C44 C45 C49 C52 -175.7(7) . . . . ?
C46 C45 C49 C51 123.2(8) . . . . ?
C44 C45 C49 C51 -56.9(10) . . . . ?
C46 C45 C49 C50 -115.4(8) . . . . ?
C44 C45 C49 C50 64.5(9) . . . . ?
Ni2 O2 C16 C17 158.8(8) . . . . ?
Ni2 O2 C16 C15 -24.8(14) . . . . ?
C20 C15 C16 O2 173.2(9) . . . . ?
P1 C15 C16 O2 -14.9(13) . . . . ?
C20 C15 C16 C17 -10.4(14) . . . . ?
P1 C15 C16 C17 161.6(8) . . . . ?
C34 C33 C39 C40 2.3(12) . . . . ?
C32 C33 C39 C40 178.4(8) . . . . ?
C34 C33 C39 C42 123.2(9) . . . . ?
C32 C33 C39 C42 -60.8(10) . . . . ?
C34 C33 C39 C41 -118.0(9) . . . . ?
C32 C33 C39 C41 58.0(10) . . . . ?
C32 C31 C35 C36 -112.5(9) . . . . ?
C30 C31 C35 C36 65.4(10) . . . . ?
C32 C31 C35 C38 4.7(12) . . . . ?
C30 C31 C35 C38 -177.5(8) . . . . ?
C32 C31 C35 C37 123.9(9) . . . . ?
C30 C31 C35 C37 -58.3(10) . . . . ?
C71 C76 C75 C74 0.6(14) . . . . ?
C71 C76 C75 C81 179.2(8) . . . . ?
C18 C19 C20 C15 3.5(15) . . . . ?
C25 C19 C20 C15 179.6(10) . . . . ?
C16 C15 C20 C19 3.7(15) . . . . ?
P1 C15 C20 C19 -168.6(8) . . . . ?
C74 C75 C81 C82B 110(3) . . . . ?
C76 C75 C81 C82B -68(3) . . . . ?
C74 C75 C81 C84A -62.0(13) . . . . ?
C76 C75 C81 C84A 119.5(11) . . . . ?
C74 C75 C81 C83B -125(2) . . . . ?
C76 C75 C81 C83B 57(2) . . . . ?
C74 C75 C81 C83A 174.3(11) . . . . ?
C76 C75 C81 C83A -4.2(15) . . . . ?
C74 C75 C81 C82A 56.5(13) . . . . ?
C76 C75 C81 C82A -122.0(11) . . . . ?
C74 C75 C81 C84B -10(3) . . . . ?
C76 C75 C81 C84B 171(3) . . . . ?
C4 C3 C7 C9 -120.4(10) . . . . ?
C2 C3 C7 C9 54.8(11) . . . . ?
C4 C3 C7 C8 118.6(10) . . . . ?
C2 C3 C7 C8 -66.2(10) . . . . ?
C4 C3 C7 C10 0.1(13) . . . . ?
C2 C3 C7 C10 175.3(8) . . . . ?
O5 C72 C73 C74 -174.6(8) . . . . ?
C71 C72 C73 C74 5.3(13) . . . . ?
O5 C72 C73 C77 7.0(13) . . . . ?
C71 C72 C73 C77 -173.2(8) . . . . ?
C72 C73 C74 C75 -1.6(15) . . . . ?
C77 C73 C74 C75 176.9(10) . . . . ?
C76 C75 C74 C73 -1.5(15) . . . . ?
C81 C75 C74 C73 179.9(9) . . . . ?
C20 C19 C25 C27 120.9(11) . . . . ?
C18 C19 C25 C27 -63.3(14) . . . . ?
C20 C19 C25 C26 -118.1(11) . . . . ?
C18 C19 C25 C26 57.7(14) . . . . ?
C20 C19 C25 C28 1.4(17) . . . . ?
C18 C19 C25 C28 177.2(11) . . . . ?
C2 C3 C4 C5 3.6(17) . . . . ?
C7 C3 C4 C5 178.8(11) . . . . ?
C74 C73 C77 C80 -2.5(14) . . . . ?
C72 C73 C77 C80 176.0(9) . . . . ?
C74 C73 C77 C78 -122.1(10) . . . . ?
C72 C73 C77 C78 56.3(12) . . . . ?
C74 C73 C77 C79 115.6(10) . . . . ?
C72 C73 C77 C79 -66.0(11) . . . . ?
C99 C98 C97 C96 0.4(11) . . . . ?
C103 C98 C97 C96 -179.0(9) . . . . ?
Fe04 C98 C97 C96 59.4(7) . . . . ?
C99 C98 C97 C102 176.6(9) . . . . ?
C103 C98 C97 C102 -2.7(16) . . . . ?
Fe04 C98 C97 C102 -124.4(10) . . . . ?
C99 C98 C97 Fe04 -59.0(6) . . . . ?
C103 C98 C97 Fe04 121.7(10) . . . . ?
C62 C61 C67 C70 -3.0(13) . . . . ?
C60 C61 C67 C70 175.7(9) . . . . ?
C62 C61 C67 C69 -122.9(10) . . . . ?
C60 C61 C67 C69 55.8(12) . . . . ?
C62 C61 C67 C68 116.4(10) . . . . ?
C60 C61 C67 C68 -65.0(12) . . . . ?
O2 C16 C17 C18 -173.8(10) . . . . ?
C15 C16 C17 C18 9.6(15) . . . . ?
O2 C16 C17 C21 6.9(16) . . . . ?
C15 C16 C17 C21 -169.7(11) . . . . ?
C96 C95 C99 C98 -1.5(10) . . . . ?
C100 C95 C99 C98 -177.3(9) . . . . ?
Fe04 C95 C99 C98 60.4(6) . . . . ?
C96 C95 C99 C104 178.5(9) . . . . ?
C100 C95 C99 C104 2.8(15) . . . . ?
Fe04 C95 C99 C104 -119.5(10) . . . . ?
C96 C95 C99 Fe04 -61.9(6) . . . . ?
C100 C95 C99 Fe04 122.3(9) . . . . ?
C97 C98 C99 C95 0.7(10) . . . . ?
C103 C98 C99 C95 180.0(9) . . . . ?
Fe04 C98 C99 C95 -58.3(6) . . . . ?
C97 C98 C99 C104 -179.4(9) . . . . ?
C103 C98 C99 C104 0.0(15) . . . . ?
Fe04 C98 C99 C104 121.7(9) . . . . ?
C97 C98 C99 Fe04 58.9(6) . . . . ?
C103 C98 C99 Fe04 -121.7(10) . . . . ?
C88 C89 C85 C86 1.4(12) . . . . ?
C94 C89 C85 C86 179.6(9) . . . . ?
Fe05 C89 C85 C86 60.2(7) . . . . ?
C88 C89 C85 C90 177.3(10) . . . . ?
C94 C89 C85 C90 -4.5(17) . . . . ?
Fe05 C89 C85 C90 -123.9(11) . . . . ?
C88 C89 C85 Fe05 -58.7(7) . . . . ?
C94 C89 C85 Fe05 119.4(10) . . . . ?
C16 C17 C18 C19 -2.8(18) . . . . ?
C21 C17 C18 C19 176.4(12) . . . . ?
C20 C19 C18 C17 -3.9(17) . . . . ?
C25 C19 C18 C17 179.9(11) . . . . ?
C99 C95 C96 C97 1.7(10) . . . . ?
C100 C95 C96 C97 177.6(8) . . . . ?
Fe04 C95 C96 C97 -60.7(6) . . . . ?
C99 C95 C96 C101 -178.5(10) . . . . ?
C100 C95 C96 C101 -2.7(16) . . . . ?
Fe04 C95 C96 C101 119.0(11) . . . . ?
C99 C95 C96 Fe04 62.5(6) . . . . ?
C100 C95 C96 Fe04 -121.7(9) . . . . ?
C98 C97 C96 C95 -1.3(10) . . . . ?
C102 C97 C96 C95 -177.5(9) . . . . ?
Fe04 C97 C96 C95 59.2(6) . . . . ?
C98 C97 C96 C101 179.0(9) . . . . ?
C102 C97 C96 C101 2.8(16) . . . . ?
Fe04 C97 C96 C101 -120.6(10) . . . . ?
C98 C97 C96 Fe04 -60.4(7) . . . . ?
C102 C97 C96 Fe04 123.4(10) . . . . ?
C88 C87 C86 C85 0.7(12) . . . . ?
C92 C87 C86 C85 177.4(10) . . . . ?
Fe05 C87 C86 C85 -59.4(7) . . . . ?
C88 C87 C86 C91 -176.3(10) . . . . ?
C92 C87 C86 C91 0.4(17) . . . . ?
Fe05 C87 C86 C91 123.5(10) . . . . ?
C88 C87 C86 Fe05 60.2(7) . . . . ?
C92 C87 C86 Fe05 -123.2(11) . . . . ?
C89 C85 C86 C87 -1.3(12) . . . . ?
C90 C85 C86 C87 -177.2(10) . . . . ?
Fe05 C85 C86 C87 58.9(7) . . . . ?
C89 C85 C86 C91 175.7(10) . . . . ?
C90 C85 C86 C91 -0.1(18) . . . . ?
Fe05 C85 C86 C91 -124.0(11) . . . . ?
C89 C85 C86 Fe05 -60.2(7) . . . . ?
C90 C85 C86 Fe05 123.9(11) . . . . ?
C111 Si3 O8 Si4 57(3) . . . . ?
C113 Si3 O8 Si4 166(2) . . . . ?
C112 Si3 O8 Si4 -73.9(18) . . . . ?
C115 Si4 O8 Si3 49.8(19) . . . . ?
C114 Si4 O8 Si3 167.8(16) . . . . ?
C116 Si4 O8 Si3 -74.4(15) . . . . ?
C85 C89 C88 C87 -1.0(11) . . . . ?
C94 C89 C88 C87 -179.1(9) . . . . ?
Fe05 C89 C88 C87 -59.7(7) . . . . ?
C85 C89 C88 C93 -176.0(10) . . . . ?
C94 C89 C88 C93 5.9(17) . . . . ?
Fe05 C89 C88 C93 125.2(11) . . . . ?
C85 C89 C88 Fe05 58.7(7) . . . . ?
C94 C89 C88 Fe05 -119.4(10) . . . . ?
C86 C87 C88 C89 0.2(11) . . . . ?
C92 C87 C88 C89 -176.7(9) . . . . ?
Fe05 C87 C88 C89 61.0(7) . . . . ?
C86 C87 C88 C93 175.2(10) . . . . ?
C92 C87 C88 C93 -1.7(16) . . . . ?
Fe05 C87 C88 C93 -124.0(11) . . . . ?
C86 C87 C88 Fe05 -60.8(7) . . . . ?
C92 C87 C88 Fe05 122.3(10) . . . . ?
C1 C6 C5 C4 1.7(17) . . . . ?
C1 C6 C5 C11 -179.1(11) . . . . ?
C3 C4 C5 C6 -5.0(19) . . . . ?
C3 C4 C5 C11 175.8(12) . . . . ?
C18 C17 C21 C22 -122.4(12) . . . . ?
C16 C17 C21 C22 56.8(15) . . . . ?
C18 C17 C21 C23 114.1(12) . . . . ?
C16 C17 C21 C23 -66.7(14) . . . . ?
C18 C17 C21 C24 -3.5(18) . . . . ?
C16 C17 C21 C24 175.8(12) . . . . ?
C6 C5 C11 C14 0(2) . . . . ?
C4 C5 C11 C14 178.8(15) . . . . ?
C6 C5 C11 C12 119.2(14) . . . . ?
C4 C5 C11 C12 -61.7(19) . . . . ?
C6 C5 C11 C13 -122.7(13) . . . . ?
C4 C5 C11 C13 56.4(16) . . . . ?
C107 Si1 O7 Si2 131(3) . . . . ?
C105 Si1 O7 Si2 7(3) . . . . ?
C106 Si1 O7 Si2 -112(3) . . . . ?
C108 Si2 O7 Si1 -162(2) . . . . ?
C109 Si2 O7 Si1 -41(3) . . . . ?
C110 Si2 O7 Si1 73(3) . . . . ?
C5 C6 C1 C2 2.7(15) . . . . ?
C5 C6 C1 P1 -168.5(9) . . . . ?
O1 C2 C1 C6 174.7(8) . . . . ?
C3 C2 C1 C6 -4.1(12) . . . . ?
O1 C2 C1 P1 -14.4(12) . . . . ?
C3 C2 C1 P1 166.8(6) . . . . ?
N1 P1 C1 C6 -150.7(7) . . . . ?
C29 P1 C1 C6 89.5(8) . . . . ?
C15 P1 C1 C6 -33.2(9) . . . . ?
N1 P1 C1 C2 38.1(8) . . . . ?
C29 P1 C1 C2 -81.7(7) . . . . ?
C15 P1 C1 C2 155.6(7) . . . . ?
