#------------------------------------------------------------------------------
#$Date: 2024-10-08 21:26:17 +0300 (Tue, 08 Oct 2024) $
#$Revision: 295359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/14/7131451.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_7131451
loop_
_publ_author_name
'Riesinger, Christoph'
'Röhner, David'
'Krossing, Ingo'
'Scheer, Manfred'
_publ_section_title
;
 Teaching old tricks to new dogs - rational synthesis of multi-decker
 complexes featuring cyclo-P₅ decks.
;
_journal_issue                   30
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4495
_journal_page_last               4498
_journal_paper_doi               10.1039/d3cc00898c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'C27 H44 Fe Ni P5, B C24 F20, [+ solvents]0.5[CH2Cl2]'
_chemical_formula_sum            'C51 H44 B F20 Fe Ni P5'
_chemical_formula_weight         1317.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-17
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.1610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8271(2)
_cell_length_b                   19.95370(10)
_cell_length_c                   17.9342(2)
_cell_measurement_reflns_used    32783
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      66.5800
_cell_measurement_theta_min      4.3140
_cell_volume                     5466.66(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -19.00   1.00    1.00    --  -43.23  25.00  38.00   25
  2  ω    -87.00 -61.00   1.00    1.00    --  -43.23 -25.00-125.00   26
  3  ω    -31.00  60.00   1.00    1.00    --   43.23 -25.00-125.00   91
  4  ω     44.00 114.00   1.00    1.00    --   43.23  25.00  38.00   70
  5  ω     84.00 109.00   1.00    3.00    --   86.50  25.00  38.00   25
  6  ω    -67.00 -42.00   1.00    3.00    --  -90.00  25.00  38.00   25
  7  ω   -142.00-106.00   1.00    3.00    --  -90.00 -25.00-125.00   36
  8  ω    -54.00 -27.00   1.00    1.00    --  -43.23  19.00 -90.00   27
  9  ω    -15.00  12.00   1.00    1.00    --  -43.23  19.00 -90.00   27
 10  ω      6.00  65.00   1.00    1.00    --   43.23-125.00-120.00   59
 11  ω   -156.00-130.00   1.00    3.00    --  -90.00-125.00  30.00   26
 12  ω   -161.00 -78.00   1.00    3.00    --  -90.00 -70.00 -51.97   83
 13  ω    -90.00 -64.00   1.00    3.00    --  -90.00 107.00 112.01   26
 14  ω   -157.00-131.00   1.00    3.00    --  -90.00 -94.00 -90.00   26
 15  ω   -155.00 -63.00   1.00    3.00    --  -90.00 -61.00  30.00   92
 16  ω    -86.00 -28.00   1.00    3.00    --  -90.00 125.00-180.00   58
 17  ω   -141.00-115.00   1.00    3.00    --  -90.00-107.00 157.27   26
 18  ω    -98.00 -64.00   1.00    3.00    --  -90.00  40.00  61.87   34
 19  ω    -80.00 -31.00   1.00    3.00    --  -90.00 125.00  30.00   49
 20  ω   -147.00-104.00   1.00    3.00    --  -90.00 -76.00 114.28   43
 21  ω   -130.00-104.00   1.00    3.00    --  -90.00 -46.00 147.37   26
 22  ω   -107.00 -81.00   1.00    3.00    --  -90.00  45.00 -90.00   26
 23  ω   -157.00-115.00   1.00    3.00    --  -90.00 -50.00 117.03   42
 24  ω    -56.00 -31.00   1.00    3.00    --  -90.00  45.00 -90.00   25
 25  ω    -63.00 -13.00   1.00    3.00    --  -90.00 107.00 112.01   50
 26  ω    -97.00 -35.00   1.00    3.00    --  -90.00 125.00  60.00   62
 27  ω   -134.00-104.00   1.00    3.00    --  -90.00 -77.00  60.00   30
 28  ω   -163.00-110.00   1.00    3.00    --  -90.00-125.00  60.00   53
 29  ω   -108.00 -76.00   1.00    3.00    --  -90.00 115.00 127.32   32
 30  ω    -67.00 -25.00   1.00    3.00    --  -90.00 115.00 127.32   42
 31  ω   -107.00 -81.00   1.00    3.00    --  -90.00 113.00 173.34   26
 32  ω   -160.00-124.00   1.00    3.00    --  -90.00 -69.00-171.91   36
 33  ω   -160.00 -98.00   1.00    3.00    --  -90.00-125.00   0.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0460763000
_diffrn_orient_matrix_UB_12      -0.0182142000
_diffrn_orient_matrix_UB_13      0.0630372000
_diffrn_orient_matrix_UB_21      0.0841180000
_diffrn_orient_matrix_UB_22      0.0173023000
_diffrn_orient_matrix_UB_23      0.0628124000
_diffrn_orient_matrix_UB_31      -0.0313186000
_diffrn_orient_matrix_UB_32      0.0729771000
_diffrn_orient_matrix_UB_33      0.0009086000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52429
_diffrn_reflns_point_group_measured_fraction_full 0.803
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        66.813
_diffrn_reflns_theta_max         66.813
_diffrn_reflns_theta_min         3.644
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.886
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.219
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.488(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1449
_refine_ls_number_reflns         15560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0474P)²+4.1109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.565
_reflns_Friedel_fraction_full    0.598
_reflns_Friedel_fraction_max     0.598
_reflns_number_gt                15076
_reflns_number_total             15560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00898c2.cif
_cod_data_source_block           as06_abs
_cod_depositor_comments
;
Adding full bibliography for 7131448--7131455.cif.

2024-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C102 H88 B2 F40 Fe2 Ni2 P10'
_cod_original_formula_weight         2634.16
_cod_original_formula_moiety
'2(C27 H44 Fe Ni P5), 2(B C24 F20), [+ solvents]1[CH2Cl2]'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        5466.65(10)
_cod_database_code               7131451
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C103H88B2F40Fe2Ni2P10Cl2
_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.
;
_shelx_estimated_absorpt_t_max   0.414
_shelx_estimated_absorpt_t_min   0.329
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51216
 0.48784
2. Others
 Fixed X: Ni2(0.82961)
 Fixed Y: Ni2(0.20365)
 Fixed Z: Ni2(1.147282)
3.a Aromatic/amide H refined with riding coordinates:
 C68(H68), C80(H80), C77(H77), C39(H39)
3.b Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C92(H92A,H92B,H92C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C7(H7A,H7B,H7C), C29(H29A,H29B,H29C), C61(H61A,H61B,H61C), C65(H65A,
 H65B,H65C), C33(H33A,H33B,H33C), C69(H69A,H69B,H69C), C35(H35A,H35B,H35C),
 C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C37(H37A,H37B,H37C), C11(H11A,H11B,
 H11C), C89(H89A,H89B,H89C), C45(H45A,H45B,H45C), C91(H91A,H91B,H91C), C23(H23A,
 H23B,H23C), C93(H93A,H93B,H93C), C47(H47A,H47B,H47C), C95(H95A,H95B,H95C),
 C3(H3A,H3B,H3C), C97(H97A,H97B,H97C), C49(H49A,H49B,H49C), C99(H99A,H99B,H99C),
  C25(H25A,H25B,H25C), C101(H10A,H10B,H10C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 100 electrons were 
found in a volume of 404Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
[+ solvents]1[CH2Cl2] per Asymmetric Unit 
which account for 84 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.245
_oxdiff_exptl_absorpt_empirical_full_min 0.670
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ni1 Ni -0.15826(5) 0.28289(5) 1.65078(4) 0.01778(17) Uani 1 1 d . . . . .
Fe1 Fe -0.26552(5) 0.13884(6) 1.62695(4) 0.01874(16) Uani 1 1 d . . . . .
P1 P -0.18924(10) 0.19812(9) 1.55540(8) 0.0312(3) Uani 1 1 d . . . . .
P4 P -0.20151(9) 0.21212(9) 1.74000(7) 0.0297(3) Uani 1 1 d . . . . .
P6 P -0.11959(9) 0.16919(8) 1.66938(9) 0.0309(3) Uani 1 1 d . . . . .
P8 P -0.33614(9) 0.21926(8) 1.67568(8) 0.0311(3) Uani 1 1 d . . . . .
P10 P -0.30094(9) 0.25381(9) 1.57525(8) 0.0335(3) Uani 1 1 d . . . . .
F1 F 0.41641(18) 0.40753(15) 1.19065(17) 0.0258(6) Uani 1 1 d . . . . .
F4 F 0.37396(17) 0.08803(15) 0.83276(16) 0.0230(6) Uani 1 1 d . . . . .
F6 F 0.20757(17) 0.35701(16) 1.31064(16) 0.0237(6) Uani 1 1 d . . . . .
F8 F 0.21923(17) 0.33823(15) 0.71456(16) 0.0246(6) Uani 1 1 d . . . . .
F10 F 0.37112(19) 0.32695(16) 0.83721(17) 0.0275(6) Uani 1 1 d . . . . .
F12 F 0.23147(18) 0.15220(15) 1.20855(16) 0.0258(6) Uani 1 1 d . . . . .
F14 F 0.37899(18) 0.39965(16) 1.34141(16) 0.0253(6) Uani 1 1 d . . . . .
F16 F 0.50278(17) 0.28567(15) 0.76428(16) 0.0251(6) Uani 1 1 d . . . . .
F18 F 0.52092(18) 0.20634(15) 1.27792(16) 0.0271(6) Uani 1 1 d . . . . .
F20 F 0.20191(18) 0.12764(15) 0.81157(16) 0.0248(6) Uani 1 1 d . . . . .
F22 F 0.22285(19) 0.42975(16) 0.6081(2) 0.0333(7) Uani 1 1 d . . . . .
F24 F 0.14070(17) 0.20182(16) 0.68063(16) 0.0253(6) Uani 1 1 d . . . . .
F26 F 0.45515(18) 0.27980(16) 1.14424(16) 0.0262(6) Uani 1 1 d . . . . .
F28 F 0.67812(18) 0.36599(17) 1.44888(18) 0.0325(7) Uani 1 1 d . . . . .
F30 F 0.42633(19) 0.20859(16) 0.62804(16) 0.0282(6) Uani 1 1 d . . . . .
F32 F 0.40009(17) 0.08276(16) 0.68005(16) 0.0251(6) Uani 1 1 d . . . . .
F34 F 0.15716(17) 0.28358(16) 1.17692(16) 0.0270(6) Uani 1 1 d . . . . .
F36 F 0.5295(2) 0.43889(17) 1.43643(18) 0.0327(7) Uani 1 1 d . . . . .
F38 F 0.1583(2) 0.15814(18) 0.93885(18) 0.0345(7) Uani 1 1 d . . . . .
F40 F 0.67065(18) 0.24878(18) 1.36911(18) 0.0327(7) Uani 1 1 d . . . . .
F5 F 0.37902(19) 0.15880(16) 1.33981(17) 0.0282(6) Uani 1 1 d . . . . .
F21 F 0.65443(18) 0.25010(17) 0.85808(16) 0.0298(7) Uani 1 1 d . . . . .
F11 F 0.52599(19) 0.05476(16) 0.92784(17) 0.0311(7) Uani 1 1 d . . . . .
F23 F 0.04827(19) 0.11599(17) 0.57556(19) 0.0362(8) Uani 1 1 d . . . . .
F3 F 0.1966(2) 0.20214(19) 1.50150(17) 0.0375(8) Uani 1 1 d . . . . .
F25 F 0.3139(2) 0.12181(17) 1.45660(17) 0.0344(7) Uani 1 1 d . . . . .
F13 F 0.67118(18) 0.13359(17) 0.93852(17) 0.0309(7) Uani 1 1 d . . . . .
F27 F 0.2136(2) 0.27293(19) 1.01662(17) 0.0397(8) Uani 1 1 d . . . . .
F7 F 0.4231(2) 0.29929(17) 0.51820(17) 0.0356(7) Uani 1 1 d . . . . .
F29 F 0.3272(2) 0.48810(17) 1.08215(19) 0.0369(8) Uani 1 1 d . . . . .
F15 F 0.06851(19) 0.36895(18) 1.07031(19) 0.0381(8) Uani 1 1 d . . . . .
F31 F 0.4591(2) 0.19317(18) 1.03311(18) 0.0356(7) Uani 1 1 d . . . . .
F2 F 0.2356(2) 0.06732(16) 1.09683(18) 0.0321(7) Uani 1 1 d . . . . .
F33 F 0.3078(2) 0.00249(17) 0.57195(19) 0.0357(7) Uani 1 1 d . . . . .
F17 F 0.3215(2) 0.35732(19) 0.96419(18) 0.0382(8) Uani 1 1 d . . . . .
F35 F 0.3196(2) 0.40969(18) 0.50478(19) 0.0387(8) Uani 1 1 d . . . . .
F9 F 0.1467(2) 0.32028(18) 1.42670(18) 0.0353(7) Uani 1 1 d . . . . .
F37 F 0.1540(2) 0.47012(18) 1.01891(19) 0.0417(8) Uani 1 1 d . . . . .
F19 F 0.1319(2) 0.01827(18) 0.5162(2) 0.0424(8) Uani 1 1 d . . . . .
F39 F 0.3480(2) 0.08532(17) 1.00669(18) 0.0378(8) Uani 1 1 d . . . . .
C1 C 0.2362(3) 0.2977(3) 1.3427(3) 0.0206(10) Uani 1 1 d . . . . .
C4 C 0.2907(3) 0.1653(3) 1.1676(3) 0.0203(10) Uani 1 1 d . . . . .
C6 C 0.2947(3) 0.2584(2) 1.3161(2) 0.0167(9) Uani 1 1 d . . . . .
C8 C -0.3107(3) 0.0663(3) 1.5391(3) 0.0252(11) Uani 1 1 d . . . . .
C10 C 0.4418(3) 0.3019(3) 1.3013(3) 0.0193(10) Uani 1 1 d . . . . .
C12 C 0.5184(3) 0.2652(3) 1.3141(3) 0.0205(10) Uani 1 1 d . . . . .
C14 C 0.2913(3) 0.1200(3) 1.1097(3) 0.0233(10) Uani 1 1 d . . . . .
C16 C -0.3769(3) 0.0790(3) 1.5774(3) 0.0236(10) Uani 1 1 d . . . . .
C18 C 0.4006(3) 0.2266(3) 1.1357(3) 0.0209(10) Uani 1 1 d . . . . .
C20 C 0.1853(3) 0.1517(3) 0.6559(3) 0.0193(10) Uani 1 1 d . . . . .
C22 C 0.5927(3) 0.1509(3) 0.8921(3) 0.0226(10) Uani 1 1 d . . . . .
C24 C 0.3122(3) 0.0946(3) 0.6557(3) 0.0190(10) Uani 1 1 d . . . . .
C26 C 0.2910(3) 0.3403(2) 1.1913(3) 0.0174(9) Uani 1 1 d . . . . .
C28 C 0.4503(3) 0.3604(3) 1.3456(3) 0.0199(9) Uani 1 1 d . . . . .
C30 C 0.3252(3) 0.2689(2) 0.6794(2) 0.0190(9) Uani 1 1 d . . . . .
C32 C 0.3154(3) 0.2843(3) 0.8592(3) 0.0209(10) Uani 1 1 d . . . . .
C34 C 0.5199(3) 0.1109(3) 0.8855(3) 0.0226(10) Uani 1 1 d . . . . .
C36 C -0.0736(3) 0.3451(3) 1.5992(3) 0.0209(10) Uani 1 1 d . . . . .
C38 C 0.3302(3) 0.3940(2) 1.1637(3) 0.0175(9) Uani 1 1 d . . . . .
C40 C 0.3458(3) 0.2203(3) 1.1853(3) 0.0185(9) Uani 1 1 d . . . . .
C42 C 0.2035(3) 0.2792(3) 1.4043(3) 0.0239(10) Uani 1 1 d . . . . .
C44 C 0.5839(3) 0.2097(3) 0.8504(3) 0.0214(10) Uani 1 1 d . . . . .
C46 C -0.2348(3) 0.0411(2) 1.5952(3) 0.0225(10) Uani 1 1 d . . . . .
C48 C 0.5968(3) 0.2859(3) 1.3621(3) 0.0246(11) Uani 1 1 d . . . . .
C50 C 0.2662(4) 0.0516(3) 0.5999(3) 0.0245(11) Uani 1 1 d . . . . .
C52 C -0.2547(3) 0.0395(3) 1.6681(3) 0.0224(10) Uani 1 1 d . . . . .
C54 C 0.1366(3) 0.1089(3) 0.6019(3) 0.0240(10) Uani 1 1 d . . . . .
C56 C 0.4425(3) 0.1294(2) 0.8359(2) 0.0168(9) Uani 1 1 d . . . . .
C58 C 0.3473(4) 0.1291(3) 1.0637(3) 0.0271(11) Uani 1 1 d . . . . .
C60 C -0.1961(4) 0.0157(3) 1.7425(3) 0.0340(13) Uani 1 1 d . . . . .
H60A H -0.134876 0.021790 1.741653 0.051 Uiso 1 1 calc R U . . .
H60B H -0.207169 -0.031902 1.749503 0.051 Uiso 1 1 calc R U . . .
H60C H -0.207563 0.041543 1.785261 0.051 Uiso 1 1 calc R U . . .
C62 C 0.1972(3) 0.4293(3) 1.0749(3) 0.0246(11) Uani 1 1 d . . . . .
C64 C 0.3739(3) 0.2625(3) 0.6256(3) 0.0206(10) Uani 1 1 d . . . . .
C66 C 0.2753(3) 0.1476(2) 0.6860(2) 0.0171(9) Uani 1 1 d . . . . .
C68 C -0.1506(3) 0.3791(2) 1.6058(3) 0.0205(10) Uani 1 1 d . . . . .
H68 H -0.195426 0.394677 1.563073 0.025 Uiso 1 1 calc R U . . .
C70 C 0.4292(3) 0.1872(2) 0.7908(3) 0.0182(9) Uani 1 1 d . . . . .
C72 C 0.2853(4) 0.4378(3) 1.1075(3) 0.0243(11) Uani 1 1 d . . . . .
C74 C 0.3194(3) 0.1998(3) 1.3580(3) 0.0214(10) Uani 1 1 d . . . . .
C76 C 0.2387(3) 0.2579(3) 0.9525(3) 0.0276(11) Uani 1 1 d . . . . .
C78 C 0.2287(3) 0.2201(3) 1.4419(3) 0.0263(11) Uani 1 1 d . . . . .
C80 C -0.0288(3) 0.3265(3) 1.6749(3) 0.0247(11) Uani 1 1 d . . . . .
H80 H 0.024138 0.301493 1.688288 0.030 Uiso 1 1 calc R U . . .
C82 C 0.2102(3) 0.2003(3) 0.9126(3) 0.0240(10) Uani 1 1 d . . . . .
C84 C 0.3733(4) 0.3083(3) 0.5674(3) 0.0277(11) Uani 1 1 d . . . . .
C86 C -0.0413(3) 0.3383(3) 1.5277(3) 0.0201(10) Uani 1 1 d . . . . .
C88 C 0.1776(3) 0.0587(3) 0.5728(3) 0.0270(11) Uani 1 1 d . . . . .
C90 C 0.1551(3) 0.3782(3) 1.1016(3) 0.0265(11) Uani 1 1 d . . . . .
C92 C 0.0100(3) 0.2736(3) 1.5288(3) 0.0269(11) Uani 1 1 d . . . . .
H92A H 0.061382 0.273819 1.573376 0.040 Uiso 1 1 calc R U . . .
H92B H 0.029080 0.270206 1.481130 0.040 Uiso 1 1 calc R U . . .
H92C H -0.027321 0.235291 1.532499 0.040 Uiso 1 1 calc R U . . .
C94 C 0.6022(3) 0.3448(3) 1.4028(3) 0.0232(10) Uani 1 1 d . . . . .
C96 C -0.3426(3) 0.0617(3) 1.6578(3) 0.0229(10) Uani 1 1 d . . . . .
C98 C 0.4034(3) 0.1827(3) 1.0778(3) 0.0255(11) Uani 1 1 d . . . . .
C100 C 0.2922(3) 0.3009(3) 0.9250(3) 0.0245(11) Uani 1 1 d . . . . .
C102 C 0.2735(3) 0.3256(3) 0.6692(3) 0.0215(10) Uani 1 1 d . . . . .
C51 C 0.0196(3) 0.3987(3) 1.5277(3) 0.0277(11) Uani 1 1 d . . . . .
H51A H -0.013091 0.440381 1.527638 0.042 Uiso 1 1 calc R U . . .
H51B H 0.041563 0.396928 1.481447 0.042 Uiso 1 1 calc R U . . .
H51C H 0.068951 0.396973 1.573898 0.042 Uiso 1 1 calc R U . . .
C13 C -0.1520(3) 0.3866(3) 1.6848(3) 0.0248(11) Uani 1 1 d . . . . .
C53 C -0.1168(3) 0.3415(3) 1.4542(3) 0.0239(10) Uani 1 1 d . . . . .
H53A H -0.154300 0.302009 1.451661 0.036 Uiso 1 1 calc R U . . .
H53B H -0.093125 0.342278 1.408860 0.036 Uiso 1 1 calc R U . . .
H53C H -0.151282 0.382144 1.454945 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5271(3) 0.3818(3) 1.3956(3) 0.0228(10) Uani 1 1 d . . . . .
C55 C 0.2869(3) 0.1798(3) 1.4188(3) 0.0248(11) Uani 1 1 d . . . . .
C7 C -0.3203(4) 0.0748(3) 1.4550(3) 0.0340(13) Uani 1 1 d . . . . .
H7A H -0.358141 0.113396 1.436008 0.051 Uiso 1 1 calc R U . . .
H7B H -0.346599 0.034315 1.427518 0.051 Uiso 1 1 calc R U . . .
H7C H -0.262645 0.082279 1.445910 0.051 Uiso 1 1 calc R U . . .
C57 C 0.5042(3) 0.2263(3) 0.8014(3) 0.0204(10) Uani 1 1 d . . . . .
C29 C -0.1521(4) 0.0170(3) 1.5786(4) 0.0350(13) Uani 1 1 d . . . . .
H29A H -0.137142 0.046390 1.540134 0.053 Uiso 1 1 calc R U . . .
H29B H -0.160425 -0.028850 1.558458 0.053 Uiso 1 1 calc R U . . .
H29C H -0.104563 0.017729 1.626239 0.053 Uiso 1 1 calc R U . . .
C59 C 0.2021(3) 0.3351(3) 1.1574(3) 0.0198(10) Uani 1 1 d . . . . .
C15 C 0.2720(3) 0.3737(3) 0.6123(3) 0.0242(10) Uani 1 1 d . . . . .
B1 B 0.3287(3) 0.2075(3) 0.7422(3) 0.0181(10) Uani 1 1 d . . . . .
C61 C -0.4674(3) 0.1014(3) 1.5401(4) 0.0355(13) Uani 1 1 d . . . . .
H61A H -0.493406 0.120877 1.579091 0.053 Uiso 1 1 calc R U . . .
H61B H -0.502509 0.063013 1.515690 0.053 Uiso 1 1 calc R U . . .
H61C H -0.466165 0.135242 1.500710 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3213(4) 0.3650(3) 0.5611(3) 0.0288(11) Uani 1 1 d . . . . .
C63 C 0.2338(3) 0.1864(3) 0.8458(3) 0.0197(10) Uani 1 1 d . . . . .
C2 C 0.2869(3) 0.2269(3) 0.8146(3) 0.0201(10) Uani 1 1 d . . . . .
C65 C -0.3916(4) 0.0629(3) 1.7187(3) 0.0319(12) Uani 1 1 d . . . . .
H65A H -0.350376 0.069742 1.769424 0.048 Uiso 1 1 calc R U . . .
H65B H -0.422096 0.020090 1.718538 0.048 Uiso 1 1 calc R U . . .
H65C H -0.434353 0.099453 1.708171 0.048 Uiso 1 1 calc R U . . .
C33 C -0.2766(4) 0.3977(3) 1.7514(3) 0.0356(13) Uani 1 1 d . . . . .
H33A H -0.317893 0.367962 1.716332 0.053 Uiso 1 1 calc R U . . .
H33B H -0.309167 0.431464 1.772342 0.053 Uiso 1 1 calc R U . . .
H33C H -0.239985 0.371443 1.793843 0.053 Uiso 1 1 calc R U . . .
C67 C -0.0747(3) 0.3507(3) 1.7290(3) 0.0267(11) Uani 1 1 d . . . . .
C17 C -0.0283(4) 0.3446(3) 1.8156(3) 0.0352(13) Uani 1 1 d . . . . .
C69 C 0.0224(4) 0.2782(4) 1.8328(3) 0.0445(16) Uani 1 1 d . . . . .
H69A H -0.017981 0.240662 1.815815 0.067 Uiso 1 1 calc R U . . .
H69B H 0.049168 0.274542 1.888499 0.067 Uiso 1 1 calc R U . . .
H69C H 0.068177 0.277117 1.805181 0.067 Uiso 1 1 calc R U . . .
C35 C 0.0412(5) 0.4007(4) 1.8332(4) 0.0531(19) Uani 1 1 d . . . . .
H35A H 0.080697 0.395570 1.799587 0.080 Uiso 1 1 calc R U . . .
H35B H 0.074990 0.397728 1.887339 0.080 Uiso 1 1 calc R U . . .
H35C H 0.012220 0.444439 1.823833 0.080 Uiso 1 1 calc R U . . .
C71 C -0.0862(4) 0.3476(4) 1.8724(3) 0.0399(14) Uani 1 1 d . . . . .
H71A H -0.114259 0.391636 1.869147 0.060 Uiso 1 1 calc R U . . .
H71B H -0.049960 0.340244 1.925138 0.060 Uiso 1 1 calc R U . . .
H71C H -0.131235 0.312682 1.859162 0.060 Uiso 1 1 calc R U . . .
C9 C -0.2182(4) 0.4329(3) 1.7069(3) 0.0376(14) Uani 1 1 d . . . . .
C73 C -0.2769(5) 0.4646(4) 1.6352(4) 0.0527(19) Uani 1 1 d . . . . .
H73A H -0.241051 0.489715 1.607797 0.079 Uiso 1 1 calc R U . . .
H73B H -0.318121 0.495170 1.650143 0.079 Uiso 1 1 calc R U . . .
H73C H -0.309430 0.429542 1.601393 0.079 Uiso 1 1 calc R U . . .
B2 B 0.3432(3) 0.2806(3) 1.2488(3) 0.0186(10) Uani 1 1 d . . . . .
C37 C -0.1660(5) 0.4914(3) 1.7568(4) 0.0539(19) Uani 1 1 d . . . . .
H37A H -0.131464 0.473638 1.806355 0.081 Uiso 1 1 calc R U . . .
H37B H -0.207070 0.525183 1.765963 0.081 Uiso 1 1 calc R U . . .
H37C H -0.126690 0.512002 1.729200 0.081 Uiso 1 1 calc R U . . .
C75 C 0.6705(3) 0.4273(3) 1.1619(3) 0.0244(11) Uani 1 1 d . . . . .
Ni2 Ni 0.829610 0.203650 1.147282 0.01754(17) Uani 1 1 d . . . . .
P5 P 0.80945(12) 0.29132(9) 1.04297(9) 0.0402(4) Uani 1 1 d . . . . .
P3 P 0.69647(10) 0.26078(8) 1.17895(9) 0.0358(3) Uani 1 1 d . . . . .
P7 P 0.68974(10) 0.25542(9) 1.05975(9) 0.0360(3) Uani 1 1 d . . . . .
P2 P 0.89239(9) 0.31819(9) 1.15279(12) 0.0446(4) Uani 1 1 d . . . . .
C19 C 0.9107(3) 0.1320(2) 1.1021(2) 0.0171(9) Uani 1 1 d . . . . .
C77 C 0.9495(3) 0.1439(3) 1.1816(3) 0.0217(10) Uani 1 1 d . . . . .
H77 H 1.005516 0.163512 1.201588 0.026 Uiso 1 1 calc R U . . .
C39 C 0.8271(3) 0.1041(2) 1.0984(3) 0.0165(9) Uani 1 1 d . . . . .
H39 H 0.785465 0.091794 1.051938 0.020 Uiso 1 1 calc R U . . .
C79 C 0.8933(3) 0.1225(2) 1.2281(2) 0.0175(9) Uani 1 1 d . . . . .
C5 C 0.8138(3) 0.0970(2) 1.1748(3) 0.0191(9) Uani 1 1 d . . . . .
Fe2 Fe 0.74580(5) 0.35561(6) 1.12319(4) 0.01869(16) Uani 1 1 d . . . . .
P9 P 0.82073(12) 0.30062(9) 1.23612(8) 0.0426(4) Uani 1 1 d . . . . .
C81 C 0.9560(3) 0.1373(3) 1.0379(3) 0.0222(10) Uani 1 1 d . . . . .
C41 C 0.9269(3) 0.1204(3) 1.3170(3) 0.0247(10) Uani 1 1 d . . . . .
C83 C 0.7322(3) 0.0590(2) 1.1828(3) 0.0215(10) Uani 1 1 d . . . . .
C21 C 0.7722(3) 0.4536(3) 1.0947(3) 0.0247(11) Uani 1 1 d . . . . .
C85 C 0.7573(3) 0.4514(3) 1.1704(3) 0.0247(11) Uani 1 1 d . . . . .
C43 C 0.6969(4) 0.4293(3) 1.0410(3) 0.0260(11) Uani 1 1 d . . . . .
C87 C 0.6326(3) 0.4138(3) 1.0820(3) 0.0242(10) Uani 1 1 d . . . . .
C11 C 0.8901(3) 0.1389(3) 0.9578(3) 0.0266(11) Uani 1 1 d . . . . .
H11A H 0.855561 0.097512 0.949954 0.040 Uiso 1 1 calc R U . . .
H11B H 0.921749 0.142761 0.917802 0.040 Uiso 1 1 calc R U . . .
H11C H 0.850945 0.177466 0.954699 0.040 Uiso 1 1 calc R U . . .
C89 C 1.0141(3) 0.0742(3) 1.0441(3) 0.0288(11) Uani 1 1 d . . . . .
H89A H 1.056743 0.073394 1.094727 0.043 Uiso 1 1 calc R U . . .
H89B H 1.044985 0.075218 1.003367 0.043 Uiso 1 1 calc R U . . .
H89C H 0.977275 0.034048 1.038119 0.043 Uiso 1 1 calc R U . . .
C45 C 1.0155(4) 0.1983(3) 1.0478(3) 0.0325(12) Uani 1 1 d . . . . .
H45A H 0.980464 0.239090 1.045119 0.049 Uiso 1 1 calc R U . . .
H45B H 1.045797 0.198939 1.006625 0.049 Uiso 1 1 calc R U . . .
H45C H 1.058736 0.196002 1.098102 0.049 Uiso 1 1 calc R U . . .
C91 C 0.8729(4) 0.1619(3) 1.3606(3) 0.0299(11) Uani 1 1 d . . . . .
H91A H 0.883240 0.209751 1.354381 0.045 Uiso 1 1 calc R U . . .
H91B H 0.890493 0.150279 1.415604 0.045 Uiso 1 1 calc R U . . .
H91C H 0.810490 0.152069 1.339565 0.045 Uiso 1 1 calc R U . . .
C23 C 1.0203(4) 0.1494(3) 1.3427(3) 0.0364(13) Uani 1 1 d . . . . .
H23A H 1.058868 0.123752 1.318542 0.055 Uiso 1 1 calc R U . . .
H23B H 1.041849 0.146304 1.399011 0.055 Uiso 1 1 calc R U . . .
H23C H 1.019439 0.196397 1.326817 0.055 Uiso 1 1 calc R U . . .
C93 C 0.9323(4) 0.0476(3) 1.3446(3) 0.0349(13) Uani 1 1 d . . . . .
H93A H 0.873325 0.028488 1.333515 0.052 Uiso 1 1 calc R U . . .
H93B H 0.959336 0.046037 1.400419 0.052 Uiso 1 1 calc R U . . .
H93C H 0.967885 0.021657 1.317693 0.052 Uiso 1 1 calc R U . . .
C47 C 0.6541(3) 0.0708(3) 1.1128(3) 0.0291(11) Uani 1 1 d . . . . .
H47A H 0.642234 0.118963 1.106603 0.044 Uiso 1 1 calc R U . . .
H47B H 0.602481 0.047794 1.120797 0.044 Uiso 1 1 calc R U . . .
H47C H 0.667661 0.053184 1.066240 0.044 Uiso 1 1 calc R U . . .
C95 C 0.7542(4) -0.0166(3) 1.1845(3) 0.0321(12) Uani 1 1 d . . . . .
H95A H 0.772767 -0.028398 1.138108 0.048 Uiso 1 1 calc R U . . .
H95B H 0.702229 -0.042740 1.185843 0.048 Uiso 1 1 calc R U . . .
H95C H 0.801614 -0.026579 1.230526 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7016(4) 0.0764(3) 1.2546(3) 0.0318(12) Uani 1 1 d . . . . .
H3A H 0.746756 0.063368 1.301046 0.048 Uiso 1 1 calc R U . . .
H3B H 0.647258 0.052174 1.253088 0.048 Uiso 1 1 calc R U . . .
H3C H 0.691053 0.124725 1.255768 0.048 Uiso 1 1 calc R U . . .
C97 C 0.8531(4) 0.4802(3) 1.0759(4) 0.0383(14) Uani 1 1 d . . . . .
H97A H 0.904541 0.469661 1.118290 0.057 Uiso 1 1 calc R U . . .
H97B H 0.848195 0.528879 1.068978 0.057 Uiso 1 1 calc R U . . .
H97C H 0.859439 0.459337 1.028163 0.057 Uiso 1 1 calc R U . . .
C49 C 0.8181(4) 0.4748(3) 1.2444(3) 0.0334(12) Uani 1 1 d . . . . .
H49A H 0.804457 0.521400 1.254089 0.050 Uiso 1 1 calc R U . . .
H49B H 0.878617 0.471877 1.240607 0.050 Uiso 1 1 calc R U . . .
H49C H 0.810988 0.446503 1.287024 0.050 Uiso 1 1 calc R U . . .
C99 C 0.6818(4) 0.4247(3) 0.9545(3) 0.0363(14) Uani 1 1 d . . . . .
H99A H 0.738251 0.422123 0.941769 0.054 Uiso 1 1 calc R U . . .
H99B H 0.649854 0.464433 0.930145 0.054 Uiso 1 1 calc R U . . .
H99C H 0.647394 0.384426 0.935433 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5402(4) 0.3919(3) 1.0457(4) 0.0353(13) Uani 1 1 d . . . . .
H25A H 0.520419 0.362376 1.081505 0.053 Uiso 1 1 calc R U . . .
H25B H 0.537816 0.367616 0.997719 0.053 Uiso 1 1 calc R U . . .
H25C H 0.502031 0.431279 1.034364 0.053 Uiso 1 1 calc R U . . .
C101 C 0.6251(4) 0.4215(3) 1.2248(3) 0.0333(13) Uani 1 1 d . . . . .
H10A H 0.581668 0.385434 1.212418 0.050 Uiso 1 1 calc R U . . .
H10B H 0.595640 0.463937 1.229513 0.050 Uiso 1 1 calc R U . . .
H10C H 0.668054 0.411495 1.273678 0.050 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
7 -8 3 0.0792
1 -12 -3 0.1349
-1 12 3 0.0844
6 4 6 0.1391
-6 -4 -6 0.1391
5 3 -11 0.1293
-6 6 9 0.1340
-4 12 2 0.1010
-2 -10 8 0.0865
-5 -4 11 0.1232
0 -12 4 0.0732
6 -5 -10 0.1515
4 -12 -2 0.1220
0 2 -11 0.1242
-3 10 7 0.0986
-2 3 11 0.1108
2 -10 6 0.0639
10 1 -4 0.0909
-10 -2 2 0.1611
-10 4 2 0.1396
-3 0 -10 0.1202
-8 7 -2 0.1319
-10 3 0 0.1345
-10 -1 4 0.1504
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
P1 Ni1 P4 91.17(6) . . ?
P1 Ni1 P10 55.09(6) . . ?
P4 Ni1 P10 80.81(5) . . ?
P6 Ni1 P1 53.78(6) . . ?
P6 Ni1 P4 55.85(5) . . ?
P6 Ni1 P10 91.06(6) . . ?
C36 Ni1 P1 97.67(13) . . ?
C36 Ni1 P4 159.53(13) . . ?
C36 Ni1 P6 116.06(14) . . ?
C36 Ni1 P10 119.33(13) . . ?
C68 Ni1 P1 113.46(13) . . ?
C68 Ni1 P4 149.58(14) . . ?
C68 Ni1 P6 153.97(14) . . ?
C68 Ni1 P10 98.37(14) . . ?
C68 Ni1 C36 38.70(19) . . ?
C68 Ni1 C80 64.0(2) . . ?
C68 Ni1 C13 39.33(18) . . ?
C68 Ni1 C67 65.53(19) . . ?
C80 Ni1 P1 116.00(15) . . ?
C80 Ni1 P4 122.11(14) . . ?
C80 Ni1 P6 99.31(16) . . ?
C80 Ni1 P10 156.83(14) . . ?
C80 Ni1 C36 37.58(18) . . ?
C13 Ni1 P1 151.47(14) . . ?
C13 Ni1 P4 112.46(14) . . ?
C13 Ni1 P6 153.71(15) . . ?
C13 Ni1 P10 111.24(15) . . ?
C13 Ni1 C36 65.72(19) . . ?
C13 Ni1 C80 65.5(2) . . ?
C67 Ni1 P1 154.50(15) . . ?
C67 Ni1 P4 99.94(14) . . ?
C67 Ni1 P6 115.08(15) . . ?
C67 Ni1 P10 149.17(16) . . ?
C67 Ni1 C36 65.08(18) . . ?
C67 Ni1 C80 39.1(2) . . ?
C67 Ni1 C13 39.8(2) . . ?
P1 Fe1 P4 89.49(5) . . ?
P1 Fe1 P6 54.97(6) . . ?
P1 Fe1 P10 54.41(6) . . ?
P6 Fe1 P4 54.58(5) . . ?
P6 Fe1 P10 89.39(6) . . ?
P8 Fe1 P1 103.60(6) . . ?
P8 Fe1 P4 53.47(5) . . ?
P8 Fe1 P6 103.84(6) . . ?
P8 Fe1 P10 53.25(6) . . ?
P10 Fe1 P4 76.44(5) . . ?
C8 Fe1 P1 93.48(15) . . ?
C8 Fe1 P4 172.66(16) . . ?
C8 Fe1 P6 122.43(15) . . ?
C8 Fe1 P8 131.87(15) . . ?
C8 Fe1 P10 110.71(16) . . ?
C8 Fe1 C16 39.03(19) . . ?
C8 Fe1 C46 39.7(2) . . ?
C8 Fe1 C96 66.1(2) . . ?
C16 Fe1 P1 123.64(14) . . ?
C16 Fe1 P4 142.00(14) . . ?
C16 Fe1 P6 158.88(15) . . ?
C16 Fe1 P8 96.94(15) . . ?
C16 Fe1 P10 106.34(15) . . ?
C16 Fe1 C46 66.1(2) . . ?
C16 Fe1 C96 39.8(2) . . ?
C46 Fe1 P1 97.59(14) . . ?
C46 Fe1 P4 133.20(15) . . ?
C46 Fe1 P6 92.84(14) . . ?
C46 Fe1 P8 158.08(14) . . ?
C46 Fe1 P10 142.54(15) . . ?
C46 Fe1 C96 65.95(19) . . ?
C52 Fe1 P1 132.18(15) . . ?
C52 Fe1 P4 106.79(14) . . ?
C52 Fe1 P6 98.53(15) . . ?
C52 Fe1 P8 122.43(15) . . ?
C52 Fe1 P10 171.90(15) . . ?
C52 Fe1 C8 66.3(2) . . ?
C52 Fe1 C16 66.4(2) . . ?
C52 Fe1 C46 39.3(2) . . ?
C52 Fe1 C96 39.4(2) . . ?
C96 Fe1 P1 159.50(15) . . ?
C96 Fe1 P4 110.60(15) . . ?
C96 Fe1 P6 134.04(15) . . ?
C96 Fe1 P8 92.14(14) . . ?
C96 Fe1 P10 132.62(14) . . ?
Fe1 P1 Ni1 90.23(5) . . ?
P6 P1 Ni1 62.79(6) . . ?
P6 P1 Fe1 62.76(5) . . ?
P6 P1 P10 102.59(7) . . ?
P10 P1 Ni1 62.86(6) . . ?
P10 P1 Fe1 66.93(6) . . ?
Ni1 P4 Fe1 85.86(5) . . ?
P6 P4 Ni1 61.74(5) . . ?
P6 P4 Fe1 58.68(5) . . ?
P8 P4 Ni1 91.09(6) . . ?
P8 P4 Fe1 57.72(5) . . ?
P8 P4 P6 111.51(7) . . ?
Fe1 P6 Ni1 90.31(5) . . ?
P1 P6 Ni1 63.43(6) . . ?
P1 P6 Fe1 62.27(5) . . ?
P1 P6 P4 102.17(8) . . ?
P4 P6 Ni1 62.42(6) . . ?
P4 P6 Fe1 66.74(5) . . ?
P4 P8 Fe1 68.81(6) . . ?
P10 P8 Fe1 68.78(6) . . ?
P10 P8 P4 91.92(7) . . ?
Ni1 P10 Fe1 85.69(5) . . ?
P1 P10 Ni1 62.05(5) . . ?
P1 P10 Fe1 58.67(5) . . ?
P8 P10 Ni1 90.95(7) . . ?
P8 P10 Fe1 57.97(5) . . ?
P8 P10 P1 111.87(8) . . ?
F6 C1 C6 122.1(4) . . ?
F6 C1 C42 114.9(4) . . ?
C42 C1 C6 123.0(5) . . ?
F12 C4 C14 115.0(4) . . ?
F12 C4 C40 120.8(4) . . ?
C14 C4 C40 124.2(4) . . ?
C1 C6 B2 125.3(4) . . ?
C74 C6 C1 114.1(4) . . ?
C74 C6 B2 120.1(4) . . ?
C16 C8 Fe1 70.5(3) . . ?
C16 C8 C46 108.1(4) . . ?
C16 C8 C7 125.4(5) . . ?
C46 C8 Fe1 70.2(3) . . ?
C46 C8 C7 126.5(5) . . ?
C7 C8 Fe1 127.0(4) . . ?
C12 C10 C28 113.5(4) . . ?
C12 C10 B2 127.8(4) . . ?
C28 C10 B2 118.3(4) . . ?
F18 C12 C10 121.1(4) . . ?
F18 C12 C48 115.4(4) . . ?
C48 C12 C10 123.4(5) . . ?
F2 C14 C4 120.4(4) . . ?
F2 C14 C58 119.7(5) . . ?
C58 C14 C4 119.9(5) . . ?
C8 C16 Fe1 70.5(3) . . ?
C8 C16 C96 108.0(4) . . ?
C8 C16 C61 125.8(5) . . ?
C96 C16 Fe1 70.2(3) . . ?
C96 C16 C61 126.1(5) . . ?
C61 C16 Fe1 128.2(4) . . ?
F26 C18 C40 118.9(4) . . ?
F26 C18 C98 116.2(4) . . ?
C98 C18 C40 124.9(5) . . ?
F24 C20 C54 116.4(4) . . ?
F24 C20 C66 118.9(4) . . ?
C54 C20 C66 124.7(5) . . ?
F13 C22 C34 121.2(5) . . ?
F13 C22 C44 119.9(4) . . ?
C44 C22 C34 118.8(4) . . ?
F32 C24 C50 115.2(4) . . ?
F32 C24 C66 120.4(4) . . ?
C50 C24 C66 124.4(4) . . ?
C38 C26 B2 125.6(4) . . ?
C59 C26 C38 113.5(4) . . ?
C59 C26 B2 120.4(4) . . ?
F14 C28 C10 119.7(4) . . ?
F14 C28 C27 115.8(4) . . ?
C27 C28 C10 124.5(5) . . ?
C64 C30 B1 118.6(4) . . ?
C102 C30 C64 113.5(4) . . ?
C102 C30 B1 127.6(4) . . ?
F10 C32 C100 116.2(5) . . ?
F10 C32 C2 118.9(4) . . ?
C100 C32 C2 124.9(5) . . ?
F11 C34 C22 119.9(4) . . ?
F11 C34 C56 120.9(5) . . ?
C56 C34 C22 119.1(5) . . ?
C68 C36 Ni1 66.8(3) . . ?
C68 C36 C86 126.9(4) . . ?
C80 C36 Ni1 69.8(3) . . ?
C80 C36 C68 105.8(4) . . ?
C80 C36 C86 126.9(4) . . ?
C86 C36 Ni1 133.4(3) . . ?
F1 C38 C26 122.0(4) . . ?
F1 C38 C72 114.4(4) . . ?
C72 C38 C26 123.6(4) . . ?
C4 C40 C18 112.6(4) . . ?
C4 C40 B2 126.9(4) . . ?
C18 C40 B2 119.9(4) . . ?
F9 C42 C1 119.4(5) . . ?
F9 C42 C78 120.5(4) . . ?
C78 C42 C1 120.1(5) . . ?
F21 C44 C22 119.2(4) . . ?
F21 C44 C57 121.0(5) . . ?
C57 C44 C22 119.8(4) . . ?
C8 C46 Fe1 70.1(3) . . ?
C8 C46 C29 125.8(5) . . ?
C52 C46 Fe1 69.7(3) . . ?
C52 C46 C8 107.7(4) . . ?
C52 C46 C29 126.3(5) . . ?
C29 C46 Fe1 128.5(4) . . ?
F40 C48 C12 120.3(5) . . ?
F40 C48 C94 118.9(4) . . ?
C94 C48 C12 120.7(5) . . ?
F33 C50 C24 120.5(5) . . ?
F33 C50 C88 119.8(5) . . ?
C88 C50 C24 119.7(5) . . ?
C46 C52 Fe1 71.0(3) . . ?
C46 C52 C60 126.4(5) . . ?
C46 C52 C96 108.6(4) . . ?
C60 C52 Fe1 126.0(4) . . ?
C96 C52 Fe1 71.0(3) . . ?
C96 C52 C60 125.0(5) . . ?
F23 C54 C20 121.2(5) . . ?
F23 C54 C88 119.3(4) . . ?
C20 C54 C88 119.5(5) . . ?
F4 C56 C34 115.9(4) . . ?
F4 C56 C70 118.9(4) . . ?
C34 C56 C70 125.2(4) . . ?
F39 C58 C14 120.4(5) . . ?
F39 C58 C98 120.8(5) . . ?
C98 C58 C14 118.8(5) . . ?
C52 C60 H60A 109.5 . . ?
C52 C60 H60B 109.5 . . ?
C52 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F37 C62 C72 120.4(5) . . ?
F37 C62 C90 121.2(5) . . ?
C90 C62 C72 118.4(5) . . ?
F30 C64 C30 119.8(4) . . ?
F30 C64 C84 115.6(4) . . ?
C84 C64 C30 124.6(5) . . ?
C20 C66 B1 120.3(4) . . ?
C24 C66 C20 112.8(4) . . ?
C24 C66 B1 126.3(4) . . ?
Ni1 C68 H68 120.3 . . ?
C36 C68 Ni1 74.5(3) . . ?
C36 C68 H68 124.3 . . ?
C36 C68 C13 111.5(4) . . ?
C13 C68 Ni1 72.5(3) . . ?
C13 C68 H68 124.3 . . ?
C56 C70 B1 119.2(4) . . ?
C57 C70 C56 113.0(4) . . ?
C57 C70 B1 127.2(4) . . ?
F29 C72 C38 120.8(5) . . ?
F29 C72 C62 119.0(5) . . ?
C62 C72 C38 120.2(5) . . ?
F5 C74 C6 119.6(4) . . ?
F5 C74 C55 116.3(5) . . ?
C55 C74 C6 124.0(5) . . ?
F27 C76 C82 120.3(5) . . ?
F27 C76 C100 120.8(5) . . ?
C82 C76 C100 118.9(4) . . ?
F3 C78 C42 120.0(5) . . ?
F3 C78 C55 120.6(5) . . ?
C55 C78 C42 119.4(4) . . ?
Ni1 C80 H80 124.5 . . ?
C36 C80 Ni1 72.6(3) . . ?
C36 C80 H80 124.9 . . ?
C36 C80 C67 110.2(4) . . ?
C67 C80 Ni1 69.6(3) . . ?
C67 C80 H80 124.9 . . ?
F38 C82 C76 119.4(4) . . ?
F38 C82 C63 120.6(5) . . ?
C76 C82 C63 120.0(5) . . ?
F7 C84 C64 121.3(5) . . ?
F7 C84 C31 119.6(5) . . ?
C64 C84 C31 119.1(5) . . ?
C36 C86 C92 111.3(4) . . ?
C36 C86 C51 106.4(4) . . ?
C36 C86 C53 111.6(4) . . ?
C92 C86 C51 109.3(4) . . ?
C92 C86 C53 109.8(4) . . ?
C53 C86 C51 108.3(4) . . ?
F19 C88 C50 120.3(5) . . ?
F19 C88 C54 120.7(5) . . ?
C50 C88 C54 118.9(5) . . ?
F15 C90 C62 119.2(5) . . ?
F15 C90 C59 120.8(5) . . ?
C62 C90 C59 119.9(5) . . ?
C86 C92 H92A 109.5 . . ?
C86 C92 H92B 109.5 . . ?
C86 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
F28 C94 C48 121.3(4) . . ?
F28 C94 C27 120.3(5) . . ?
C48 C94 C27 118.4(4) . . ?
C16 C96 Fe1 70.0(3) . . ?
C16 C96 C65 126.5(5) . . ?
C52 C96 Fe1 69.6(3) . . ?
C52 C96 C16 107.6(4) . . ?
C52 C96 C65 125.8(5) . . ?
C65 C96 Fe1 128.5(4) . . ?
F31 C98 C18 120.4(5) . . ?
F31 C98 C58 120.1(5) . . ?
C18 C98 C58 119.4(5) . . ?
F17 C100 C32 121.4(5) . . ?
F17 C100 C76 119.5(4) . . ?
C32 C100 C76 119.1(5) . . ?
F8 C102 C30 121.4(4) . . ?
F8 C102 C15 114.7(4) . . ?
C30 C102 C15 123.9(5) . . ?
C86 C51 H51A 109.5 . . ?
C86 C51 H51B 109.5 . . ?
C86 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C68 C13 Ni1 68.2(3) . . ?
C68 C13 C67 105.0(4) . . ?
C68 C13 C9 120.7(5) . . ?
C67 C13 Ni1 69.6(3) . . ?
C67 C13 C9 133.8(5) . . ?
C9 C13 Ni1 132.2(4) . . ?
C86 C53 H53A 109.5 . . ?
C86 C53 H53B 109.5 . . ?
C86 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F36 C27 C28 120.7(5) . . ?
F36 C27 C94 120.0(4) . . ?
C94 C27 C28 119.3(5) . . ?
F25 C55 C74 120.6(5) . . ?
F25 C55 C78 120.1(4) . . ?
C78 C55 C74 119.3(5) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F16 C57 C44 114.7(4) . . ?
F16 C57 C70 121.3(4) . . ?
C44 C57 C70 124.0(5) . . ?
C46 C29 H29A 109.5 . . ?
C46 C29 H29B 109.5 . . ?
C46 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F34 C59 C26 119.2(4) . . ?
F34 C59 C90 116.3(4) . . ?
C90 C59 C26 124.4(5) . . ?
F22 C15 C102 120.6(5) . . ?
F22 C15 C31 119.3(5) . . ?
C31 C15 C102 120.0(5) . . ?
C66 B1 C30 101.6(3) . . ?
C66 B1 C70 114.5(4) . . ?
C66 B1 C2 113.9(4) . . ?
C70 B1 C30 113.4(4) . . ?
C2 B1 C30 114.3(4) . . ?
C2 B1 C70 99.9(3) . . ?
C16 C61 H61A 109.5 . . ?
C16 C61 H61B 109.5 . . ?
C16 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
F35 C31 C84 119.9(5) . . ?
F35 C31 C15 121.3(5) . . ?
C15 C31 C84 118.7(5) . . ?
F20 C63 C82 114.6(4) . . ?
F20 C63 C2 120.9(4) . . ?
C82 C63 C2 124.5(5) . . ?
C32 C2 B1 120.4(4) . . ?
C63 C2 C32 112.6(4) . . ?
C63 C2 B1 126.3(4) . . ?
C96 C65 H65A 109.5 . . ?
C96 C65 H65B 109.5 . . ?
C96 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C9 C33 H33A 109.5 . . ?
C9 C33 H33B 109.5 . . ?
C9 C33 H33C 109.5 . . ?
C80 C67 Ni1 71.3(3) . . ?
C80 C67 C13 107.3(4) . . ?
C80 C67 C17 117.5(5) . . ?
C13 C67 Ni1 70.6(3) . . ?
C13 C67 C17 134.2(5) . . ?
C17 C67 Ni1 131.4(4) . . ?
C67 C17 C35 106.0(5) . . ?
C67 C17 C71 117.1(5) . . ?
C69 C17 C67 110.9(5) . . ?
C69 C17 C35 106.1(5) . . ?
C69 C17 C71 105.6(5) . . ?
C71 C17 C35 110.7(5) . . ?
C17 C69 H69A 109.5 . . ?
C17 C69 H69B 109.5 . . ?
C17 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C17 C35 H35A 109.5 . . ?
C17 C35 H35B 109.5 . . ?
C17 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C71 H71A 109.5 . . ?
C17 C71 H71B 109.5 . . ?
C17 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C13 C9 C33 114.0(5) . . ?
C13 C9 C37 107.6(5) . . ?
C33 C9 C37 110.0(5) . . ?
C73 C9 C13 110.1(5) . . ?
C73 C9 C33 108.2(5) . . ?
C73 C9 C37 106.7(6) . . ?
C9 C73 H73A 109.5 . . ?
C9 C73 H73B 109.5 . . ?
C9 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C6 B2 C10 101.7(3) . . ?
C6 B2 C40 114.0(4) . . ?
C10 B2 C40 112.8(4) . . ?
C26 B2 C6 113.5(4) . . ?
C26 B2 C10 114.4(4) . . ?
C26 B2 C40 101.1(3) . . ?
C9 C37 H37A 109.5 . . ?
C9 C37 H37B 109.5 . . ?
C9 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C85 C75 Fe2 69.4(3) . . ?
C85 C75 C87 108.1(4) . . ?
C85 C75 C101 125.9(5) . . ?
C87 C75 Fe2 70.4(3) . . ?
C87 C75 C101 125.9(5) . . ?
C101 C75 Fe2 128.9(4) . . ?
P5 Ni2 P3 84.53(5) . . ?
P5 Ni2 P7 49.18(6) . . ?
P5 Ni2 P9 85.39(6) . . ?
P7 Ni2 P3 48.41(5) . . ?
P2 Ni2 P5 50.38(6) . . ?
P2 Ni2 P3 85.76(5) . . ?
P2 Ni2 P7 85.76(6) . . ?
P2 Ni2 P9 50.18(6) . . ?
C19 Ni2 P5 98.61(12) . . ?
C19 Ni2 P3 161.73(12) . . ?
C19 Ni2 P7 121.69(12) . . ?
C19 Ni2 P2 110.18(13) . . ?
C19 Ni2 C79 64.03(16) . . ?
C19 Ni2 C5 64.57(17) . . ?
C19 Ni2 P9 148.98(12) . . ?
C77 Ni2 P5 121.30(13) . . ?
C77 Ni2 P3 150.98(13) . . ?
C77 Ni2 P7 159.25(13) . . ?
C77 Ni2 P2 100.48(14) . . ?
C77 Ni2 C19 37.59(17) . . ?
C77 Ni2 C79 37.84(18) . . ?
C77 Ni2 C5 63.49(18) . . ?
C77 Ni2 P9 115.19(13) . . ?
C39 Ni2 P5 110.53(12) . . ?
C39 Ni2 P3 124.27(12) . . ?
C39 Ni2 P7 101.51(12) . . ?
C39 Ni2 P2 145.51(13) . . ?
C39 Ni2 C19 37.85(17) . . ?
C39 Ni2 C77 62.44(17) . . ?
C39 Ni2 C79 63.59(16) . . ?
C39 Ni2 C5 38.56(17) . . ?
C39 Ni2 P9 162.96(13) . . ?
C79 Ni2 P5 159.14(13) . . ?
C79 Ni2 P3 115.65(12) . . ?
C79 Ni2 P7 149.20(13) . . ?
C79 Ni2 P2 122.26(13) . . ?
C79 Ni2 P9 103.61(12) . . ?
C5 Ni2 P5 146.45(13) . . ?
C5 Ni2 P3 103.21(12) . . ?
C5 Ni2 P7 113.13(13) . . ?
C5 Ni2 P2 160.59(13) . . ?
C5 Ni2 C79 38.33(17) . . ?
C5 Ni2 P9 124.45(12) . . ?
P9 Ni2 P3 48.92(6) . . ?
P9 Ni2 P7 84.07(5) . . ?
P7 P5 Ni2 66.69(6) . . ?
P7 P5 P2 108.14(9) . . ?
P7 P5 Fe2 63.50(6) . . ?
P2 P5 Ni2 63.93(6) . . ?
P2 P5 Fe2 63.54(6) . . ?
Fe2 P5 Ni2 85.15(5) . . ?
P7 P3 Ni2 65.44(6) . . ?
P7 P3 Fe2 63.14(6) . . ?
P7 P3 P9 107.63(9) . . ?
Fe2 P3 Ni2 83.21(5) . . ?
P9 P3 Ni2 64.25(6) . . ?
P9 P3 Fe2 62.47(6) . . ?
P5 P7 Ni2 64.13(6) . . ?
P5 P7 Fe2 62.87(6) . . ?
P3 P7 Ni2 66.15(6) . . ?
P3 P7 P5 108.42(9) . . ?
P3 P7 Fe2 63.64(6) . . ?
Fe2 P7 Ni2 83.73(5) . . ?
P5 P2 Ni2 65.69(6) . . ?
P5 P2 Fe2 62.62(6) . . ?
Fe2 P2 Ni2 85.57(5) . . ?
P9 P2 Ni2 66.13(6) . . ?
P9 P2 P5 107.17(9) . . ?
P9 P2 Fe2 62.44(6) . . ?
C77 C19 Ni2 70.3(3) . . ?
C77 C19 C39 105.4(4) . . ?
C77 C19 C81 126.0(4) . . ?
C39 C19 Ni2 69.4(3) . . ?
C39 C19 C81 127.9(4) . . ?
C81 C19 Ni2 132.1(3) . . ?
Ni2 C77 H77 122.5 . . ?
C19 C77 Ni2 72.1(3) . . ?
C19 C77 H77 124.3 . . ?
C19 C77 C79 111.4(4) . . ?
C79 C77 Ni2 72.7(3) . . ?
C79 C77 H77 124.3 . . ?
Ni2 C39 H39 121.8 . . ?
C19 C39 Ni2 72.8(3) . . ?
C19 C39 H39 124.5 . . ?
C19 C39 C5 111.0(4) . . ?
C5 C39 Ni2 72.5(3) . . ?
C5 C39 H39 124.5 . . ?
C77 C79 Ni2 69.5(3) . . ?
C77 C79 C5 106.4(4) . . ?
C77 C79 C41 120.7(4) . . ?
C5 C79 Ni2 70.2(3) . . ?
C5 C79 C41 132.2(4) . . ?
C41 C79 Ni2 131.8(3) . . ?
C39 C5 Ni2 69.0(3) . . ?
C39 C5 C79 105.8(4) . . ?
C39 C5 C83 118.1(4) . . ?
C79 C5 Ni2 71.5(3) . . ?
C79 C5 C83 135.5(4) . . ?
C83 C5 Ni2 130.0(3) . . ?
C75 Fe2 P5 162.09(15) . . ?
C75 Fe2 P3 97.26(14) . . ?
C75 Fe2 P7 124.37(16) . . ?
C75 Fe2 P2 138.83(17) . . ?
C75 Fe2 P9 103.72(15) . . ?
C75 Fe2 C87 39.8(2) . . ?
P5 Fe2 P3 93.68(6) . . ?
P5 Fe2 P7 53.62(6) . . ?
P5 Fe2 P2 53.84(7) . . ?
P7 Fe2 P3 53.22(6) . . ?
P7 Fe2 P2 93.67(6) . . ?
P2 Fe2 P3 93.76(6) . . ?
P9 Fe2 P5 94.18(6) . . ?
P9 Fe2 P3 53.61(6) . . ?
P9 Fe2 P7 93.54(6) . . ?
P9 Fe2 P2 53.87(7) . . ?
C21 Fe2 C75 67.03(19) . . ?
C21 Fe2 P5 102.51(14) . . ?
C21 Fe2 P3 163.81(15) . . ?
C21 Fe2 P7 138.57(16) . . ?
C21 Fe2 P2 95.93(15) . . ?
C21 Fe2 P9 124.24(16) . . ?
C21 Fe2 C87 66.6(2) . . ?
C85 Fe2 C75 40.0(2) . . ?
C85 Fe2 P5 138.40(15) . . ?
C85 Fe2 P3 124.49(15) . . ?
C85 Fe2 P7 163.44(16) . . ?
C85 Fe2 P2 102.90(16) . . ?
C85 Fe2 P9 96.21(15) . . ?
C85 Fe2 C21 40.4(2) . . ?
C85 Fe2 C43 67.4(2) . . ?
C85 Fe2 C87 67.1(2) . . ?
C43 Fe2 C75 67.3(2) . . ?
C43 Fe2 P5 95.26(15) . . ?
C43 Fe2 P3 139.57(17) . . ?
C43 Fe2 P7 103.54(16) . . ?
C43 Fe2 P2 122.93(16) . . ?
C43 Fe2 P9 162.90(17) . . ?
C43 Fe2 C21 39.4(2) . . ?
C43 Fe2 C87 40.2(2) . . ?
C87 Fe2 P5 123.42(15) . . ?
C87 Fe2 P3 104.20(15) . . ?
C87 Fe2 P7 96.91(16) . . ?
C87 Fe2 P2 162.04(15) . . ?
C87 Fe2 P9 139.26(15) . . ?
P3 P9 Ni2 66.83(6) . . ?
P3 P9 P2 108.62(8) . . ?
P3 P9 Fe2 63.92(6) . . ?
P2 P9 Ni2 63.69(6) . . ?
P2 P9 Fe2 63.68(6) . . ?
Fe2 P9 Ni2 84.98(5) . . ?
C19 C81 C11 111.8(4) . . ?
C19 C81 C89 106.2(4) . . ?
C19 C81 C45 111.7(4) . . ?
C11 C81 C89 109.2(4) . . ?
C45 C81 C11 110.0(5) . . ?
C45 C81 C89 107.7(4) . . ?
C91 C41 C79 115.0(4) . . ?
C23 C41 C79 110.0(4) . . ?
C23 C41 C91 105.3(4) . . ?
C93 C41 C79 109.6(4) . . ?
C93 C41 C91 109.7(4) . . ?
C93 C41 C23 106.9(5) . . ?
C5 C83 C95 107.0(4) . . ?
C47 C83 C5 111.5(4) . . ?
C47 C83 C95 107.2(4) . . ?
C3 C83 C5 115.2(4) . . ?
C3 C83 C47 106.8(4) . . ?
C3 C83 C95 108.9(4) . . ?
C85 C21 Fe2 69.4(3) . . ?
C85 C21 C97 125.6(5) . . ?
C43 C21 Fe2 70.0(3) . . ?
C43 C21 C85 108.5(4) . . ?
C43 C21 C97 125.9(5) . . ?
C97 C21 Fe2 128.4(4) . . ?
C75 C85 Fe2 70.6(3) . . ?
C75 C85 C21 107.6(5) . . ?
C75 C85 C49 125.3(5) . . ?
C21 C85 Fe2 70.3(3) . . ?
C21 C85 C49 127.0(5) . . ?
C49 C85 Fe2 128.0(4) . . ?
C21 C43 Fe2 70.6(3) . . ?
C21 C43 C87 108.1(4) . . ?
C21 C43 C99 127.1(5) . . ?
C87 C43 Fe2 70.6(3) . . ?
C87 C43 C99 124.7(5) . . ?
C99 C43 Fe2 127.9(4) . . ?
C75 C87 Fe2 69.8(3) . . ?
C75 C87 C43 107.8(5) . . ?
C75 C87 C25 126.5(5) . . ?
C43 C87 Fe2 69.2(3) . . ?
C43 C87 C25 125.6(5) . . ?
C25 C87 Fe2 129.5(4) . . ?
C81 C11 H11A 109.5 . . ?
C81 C11 H11B 109.5 . . ?
C81 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C81 C89 H89A 109.5 . . ?
C81 C89 H89B 109.5 . . ?
C81 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C81 C45 H45A 109.5 . . ?
C81 C45 H45B 109.5 . . ?
C81 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C91 H91A 109.5 . . ?
C41 C91 H91B 109.5 . . ?
C41 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C41 C23 H23A 109.5 . . ?
C41 C23 H23B 109.5 . . ?
C41 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 C93 H93A 109.5 . . ?
C41 C93 H93B 109.5 . . ?
C41 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C83 C47 H47A 109.5 . . ?
C83 C47 H47B 109.5 . . ?
C83 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C83 C95 H95A 109.5 . . ?
C83 C95 H95B 109.5 . . ?
C83 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C83 C3 H3A 109.5 . . ?
C83 C3 H3B 109.5 . . ?
C83 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C21 C97 H97A 109.5 . . ?
C21 C97 H97B 109.5 . . ?
C21 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C85 C49 H49A 109.5 . . ?
C85 C49 H49B 109.5 . . ?
C85 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C43 C99 H99A 109.5 . . ?
C43 C99 H99B 109.5 . . ?
C43 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C87 C25 H25A 109.5 . . ?
C87 C25 H25B 109.5 . . ?
C87 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C75 C101 H10A 109.5 . . ?
C75 C101 H10B 109.5 . . ?
C75 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 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
Ni1 P1 2.3640(15) . ?
Ni1 P4 2.3655(15) . ?
Ni1 P6 2.3507(16) . ?
Ni1 P10 2.3814(15) . ?
Ni1 C36 2.200(5) . ?
Ni1 C68 2.097(5) . ?
Ni1 C80 2.163(5) . ?
Ni1 C13 2.153(5) . ?
Ni1 C67 2.140(5) . ?
Fe1 P1 2.3052(15) . ?
Fe1 P4 2.4901(15) . ?
Fe1 P6 2.3154(15) . ?
Fe1 P8 2.2580(16) . ?
Fe1 P10 2.4829(17) . ?
Fe1 C8 2.122(5) . ?
Fe1 C16 2.122(5) . ?
Fe1 C46 2.123(5) . ?
Fe1 C52 2.106(5) . ?
Fe1 C96 2.125(5) . ?
P1 P6 2.133(2) . ?
P1 P10 2.195(2) . ?
P4 P6 2.209(2) . ?
P4 P8 2.146(2) . ?
P8 P10 2.134(2) . ?
F1 C38 1.350(6) . ?
F4 C56 1.352(5) . ?
F6 C1 1.342(6) . ?
F8 C102 1.353(6) . ?
F10 C32 1.357(6) . ?
F12 C4 1.358(5) . ?
F14 C28 1.360(5) . ?
F16 C57 1.356(6) . ?
F18 C12 1.347(6) . ?
F20 C63 1.358(6) . ?
F22 C15 1.353(6) . ?
F24 C20 1.363(6) . ?
F26 C18 1.352(6) . ?
F28 C94 1.336(6) . ?
F30 C64 1.353(6) . ?
F32 C24 1.365(5) . ?
F34 C59 1.348(6) . ?
F36 C27 1.350(6) . ?
F38 C82 1.345(6) . ?
F40 C48 1.363(6) . ?
F5 C74 1.352(6) . ?
F21 C44 1.355(6) . ?
F11 C34 1.342(6) . ?
F23 C54 1.361(6) . ?
F3 C78 1.346(6) . ?
F25 C55 1.352(6) . ?
F13 C22 1.347(5) . ?
F27 C76 1.345(5) . ?
F7 C84 1.341(6) . ?
F29 C72 1.346(6) . ?
F15 C90 1.351(6) . ?
F31 C98 1.354(6) . ?
F2 C14 1.352(6) . ?
F33 C50 1.350(6) . ?
F17 C100 1.344(6) . ?
F35 C31 1.343(6) . ?
F9 C42 1.353(6) . ?
F37 C62 1.335(6) . ?
F19 C88 1.349(6) . ?
F39 C58 1.347(6) . ?
C1 C6 1.390(7) . ?
C1 C42 1.387(7) . ?
C4 C14 1.380(7) . ?
C4 C40 1.385(7) . ?
C6 C74 1.389(7) . ?
C6 B2 1.651(6) . ?
C8 C16 1.417(7) . ?
C8 C46 1.442(8) . ?
C8 C7 1.486(7) . ?
C10 C12 1.384(7) . ?
C10 C28 1.397(7) . ?
C10 B2 1.655(7) . ?
C12 C48 1.376(7) . ?
C14 C58 1.372(7) . ?
C16 C96 1.445(7) . ?
C16 C61 1.483(8) . ?
C18 C40 1.400(6) . ?
C18 C98 1.369(7) . ?
C20 C54 1.368(7) . ?
C20 C66 1.389(7) . ?
C22 C34 1.381(7) . ?
C22 C44 1.379(7) . ?
C24 C50 1.373(7) . ?
C24 C66 1.385(7) . ?
C26 C38 1.391(7) . ?
C26 C59 1.383(7) . ?
C26 B2 1.650(7) . ?
C28 C27 1.377(7) . ?
C30 C64 1.389(7) . ?
C30 C102 1.380(7) . ?
C30 B1 1.655(7) . ?
C32 C100 1.366(7) . ?
C32 C2 1.401(7) . ?
C34 C56 1.364(7) . ?
C36 C68 1.427(7) . ?
C36 C80 1.406(7) . ?
C36 C86 1.506(6) . ?
C38 C72 1.383(7) . ?
C40 B2 1.665(7) . ?
C42 C78 1.366(8) . ?
C44 C57 1.377(7) . ?
C46 C52 1.422(7) . ?
C46 C29 1.496(7) . ?
C48 C94 1.374(8) . ?
C50 C88 1.366(8) . ?
C52 C60 1.490(7) . ?
C52 C96 1.426(7) . ?
C54 C88 1.369(8) . ?
C56 C70 1.393(7) . ?
C58 C98 1.370(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 C72 1.374(8) . ?
C62 C90 1.370(8) . ?
C64 C84 1.384(7) . ?
C66 B1 1.647(7) . ?
C68 H68 0.9500 . ?
C68 C13 1.431(7) . ?
C70 C57 1.391(7) . ?
C70 B1 1.652(7) . ?
C74 C55 1.381(7) . ?
C76 C82 1.367(8) . ?
C76 C100 1.383(8) . ?
C78 C55 1.366(8) . ?
C80 H80 0.9500 . ?
C80 C67 1.440(7) . ?
C82 C63 1.372(7) . ?
C84 C31 1.386(8) . ?
C86 C92 1.523(7) . ?
C86 C51 1.542(7) . ?
C86 C53 1.532(6) . ?
C90 C59 1.379(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C94 C27 1.375(7) . ?
C96 C65 1.495(7) . ?
C102 C15 1.396(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C13 C67 1.460(7) . ?
C13 C9 1.524(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 C31 1.364(8) . ?
B1 C2 1.651(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 C2 1.386(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C9 1.539(8) . ?
C67 C17 1.539(7) . ?
C17 C69 1.538(10) . ?
C17 C35 1.543(8) . ?
C17 C71 1.540(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C9 C73 1.513(9) . ?
C9 C37 1.569(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C75 Fe2 2.094(5) . ?
C75 C85 1.426(7) . ?
C75 C87 1.428(8) . ?
C75 C101 1.491(7) . ?
Ni2 P5 2.5199(16) . ?
Ni2 P3 2.5862(15) . ?
Ni2 P7 2.5718(15) . ?
Ni2 P2 2.4837(17) . ?
Ni2 C19 2.212(4) . ?
Ni2 C77 2.188(5) . ?
Ni2 C39 2.167(5) . ?
Ni2 C79 2.230(4) . ?
Ni2 C5 2.213(5) . ?
Ni2 P9 2.5336(16) . ?
P5 P7 2.119(2) . ?
P5 P2 2.130(3) . ?
P5 Fe2 2.3426(16) . ?
P3 P7 2.115(2) . ?
P3 Fe2 2.3661(16) . ?
P3 P9 2.121(2) . ?
P7 Fe2 2.3558(16) . ?
P2 Fe2 2.3617(16) . ?
P2 P9 2.128(3) . ?
C19 C77 1.418(6) . ?
C19 C39 1.421(6) . ?
C19 C81 1.511(6) . ?
C77 H77 0.9500 . ?
C77 C79 1.433(7) . ?
C39 H39 0.9500 . ?
C39 C5 1.447(6) . ?
C79 C5 1.459(6) . ?
C79 C41 1.544(6) . ?
C5 C83 1.536(6) . ?
Fe2 P9 2.3359(16) . ?
Fe2 C21 2.091(5) . ?
Fe2 C85 2.078(5) . ?
Fe2 C43 2.082(5) . ?
Fe2 C87 2.101(5) . ?
C81 C11 1.539(6) . ?
C81 C89 1.546(7) . ?
C81 C45 1.520(7) . ?
C41 C91 1.541(7) . ?
C41 C23 1.541(8) . ?
C41 C93 1.530(7) . ?
C83 C47 1.532(7) . ?
C83 C95 1.547(7) . ?
C83 C3 1.531(7) . ?
C21 C85 1.438(7) . ?
C21 C43 1.408(8) . ?
C21 C97 1.504(7) . ?
C85 C49 1.496(8) . ?
C43 C87 1.437(7) . ?
C43 C99 1.509(7) . ?
C87 C25 1.501(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 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
Ni1 C36 C68 C13 63.6(4) . . . . ?
Ni1 C36 C80 C67 -59.7(3) . . . . ?
Ni1 C36 C86 C92 -58.7(6) . . . . ?
Ni1 C36 C86 C51 -177.6(4) . . . . ?
Ni1 C36 C86 C53 64.4(6) . . . . ?
Ni1 C68 C13 C67 60.3(3) . . . . ?
Ni1 C68 C13 C9 -127.1(5) . . . . ?
Ni1 C80 C67 C13 -61.8(3) . . . . ?
Ni1 C80 C67 C17 127.7(5) . . . . ?
Ni1 C13 C67 C80 62.2(3) . . . . ?
Ni1 C13 C67 C17 -129.5(6) . . . . ?
Ni1 C13 C9 C33 35.3(8) . . . . ?
Ni1 C13 C9 C73 -86.5(6) . . . . ?
Ni1 C13 C9 C37 157.5(4) . . . . ?
Ni1 C67 C17 C69 50.1(7) . . . . ?
Ni1 C67 C17 C35 164.9(5) . . . . ?
Ni1 C67 C17 C71 -71.1(7) . . . . ?
Fe1 C8 C16 C96 -60.5(4) . . . . ?
Fe1 C8 C16 C61 123.6(6) . . . . ?
Fe1 C8 C46 C52 59.8(3) . . . . ?
Fe1 C8 C46 C29 -123.7(5) . . . . ?
Fe1 C16 C96 C52 -59.7(3) . . . . ?
Fe1 C16 C96 C65 123.7(5) . . . . ?
Fe1 C46 C52 C60 -121.3(5) . . . . ?
Fe1 C46 C52 C96 61.4(3) . . . . ?
Fe1 C52 C96 C16 59.9(4) . . . . ?
Fe1 C52 C96 C65 -123.4(5) . . . . ?
F1 C38 C72 F29 1.6(7) . . . . ?
F1 C38 C72 C62 179.6(4) . . . . ?
F4 C56 C70 C57 178.0(4) . . . . ?
F4 C56 C70 B1 6.4(6) . . . . ?
F6 C1 C6 C74 177.9(4) . . . . ?
F6 C1 C6 B2 5.7(7) . . . . ?
F6 C1 C42 F9 0.4(6) . . . . ?
F6 C1 C42 C78 -179.4(4) . . . . ?
F8 C102 C15 F22 3.6(7) . . . . ?
F8 C102 C15 C31 -177.4(4) . . . . ?
F10 C32 C100 F17 1.7(7) . . . . ?
F10 C32 C100 C76 -177.1(4) . . . . ?
F10 C32 C2 B1 6.5(6) . . . . ?
F10 C32 C2 C63 177.0(4) . . . . ?
F12 C4 C14 F2 0.2(7) . . . . ?
F12 C4 C14 C58 178.7(4) . . . . ?
F12 C4 C40 C18 -178.4(4) . . . . ?
F12 C4 C40 B2 -6.6(7) . . . . ?
F14 C28 C27 F36 -0.8(7) . . . . ?
F14 C28 C27 C94 -179.8(4) . . . . ?
F18 C12 C48 F40 1.8(6) . . . . ?
F18 C12 C48 C94 -179.3(4) . . . . ?
F20 C63 C2 C32 -178.2(4) . . . . ?
F20 C63 C2 B1 -8.4(7) . . . . ?
F22 C15 C31 F35 -2.5(8) . . . . ?
F22 C15 C31 C84 178.2(5) . . . . ?
F24 C20 C54 F23 -1.0(7) . . . . ?
F24 C20 C54 C88 178.0(4) . . . . ?
F24 C20 C66 C24 -179.7(4) . . . . ?
F24 C20 C66 B1 -7.5(6) . . . . ?
F26 C18 C40 C4 177.1(4) . . . . ?
F26 C18 C40 B2 4.6(6) . . . . ?
F26 C18 C98 F31 0.5(7) . . . . ?
F26 C18 C98 C58 -177.3(4) . . . . ?
F28 C94 C27 F36 -1.5(7) . . . . ?
F28 C94 C27 C28 177.5(4) . . . . ?
F30 C64 C84 F7 -1.1(7) . . . . ?
F30 C64 C84 C31 -179.9(5) . . . . ?
F32 C24 C50 F33 -1.0(7) . . . . ?
F32 C24 C50 C88 178.8(4) . . . . ?
F32 C24 C66 C20 -178.9(4) . . . . ?
F32 C24 C66 B1 9.4(7) . . . . ?
F38 C82 C63 F20 -1.1(6) . . . . ?
F38 C82 C63 C2 -180.0(4) . . . . ?
F40 C48 C94 F28 -0.1(7) . . . . ?
F40 C48 C94 C27 -179.7(4) . . . . ?
F5 C74 C55 F25 -0.5(7) . . . . ?
F5 C74 C55 C78 177.8(4) . . . . ?
F21 C44 C57 F16 -1.4(6) . . . . ?
F21 C44 C57 C70 -180.0(4) . . . . ?
F11 C34 C56 F4 0.1(7) . . . . ?
F11 C34 C56 C70 178.7(4) . . . . ?
F23 C54 C88 F19 3.0(8) . . . . ?
F23 C54 C88 C50 -179.5(5) . . . . ?
F3 C78 C55 F25 -1.0(7) . . . . ?
F3 C78 C55 C74 -179.3(4) . . . . ?
F13 C22 C34 F11 2.3(7) . . . . ?
F13 C22 C34 C56 -177.9(4) . . . . ?
F13 C22 C44 F21 -1.4(7) . . . . ?
F13 C22 C44 C57 178.2(4) . . . . ?
F27 C76 C82 F38 -1.4(7) . . . . ?
F27 C76 C82 C63 177.9(4) . . . . ?
F27 C76 C100 F17 2.0(7) . . . . ?
F27 C76 C100 C32 -179.2(4) . . . . ?
F7 C84 C31 F35 1.6(8) . . . . ?
F7 C84 C31 C15 -179.1(5) . . . . ?
F15 C90 C59 F34 1.3(7) . . . . ?
F15 C90 C59 C26 178.8(4) . . . . ?
F2 C14 C58 F39 -1.1(8) . . . . ?
F2 C14 C58 C98 -179.9(5) . . . . ?
F33 C50 C88 F19 -2.4(8) . . . . ?
F33 C50 C88 C54 -179.9(5) . . . . ?
F9 C42 C78 F3 0.4(7) . . . . ?
F9 C42 C78 C55 -179.3(5) . . . . ?
F37 C62 C72 F29 0.1(7) . . . . ?
F37 C62 C72 C38 -177.8(4) . . . . ?
F37 C62 C90 F15 0.3(7) . . . . ?
F37 C62 C90 C59 177.4(5) . . . . ?
F39 C58 C98 F31 1.6(8) . . . . ?
F39 C58 C98 C18 179.4(5) . . . . ?
C1 C6 C74 F5 -177.1(4) . . . . ?
C1 C6 C74 C55 2.7(7) . . . . ?
C1 C6 B2 C10 101.3(5) . . . . ?
C1 C6 B2 C26 -22.1(6) . . . . ?
C1 C6 B2 C40 -137.1(5) . . . . ?
C1 C42 C78 F3 -179.8(4) . . . . ?
C1 C42 C78 C55 0.6(8) . . . . ?
C4 C14 C58 F39 -179.5(5) . . . . ?
C4 C14 C58 C98 1.7(8) . . . . ?
C4 C40 B2 C6 22.5(7) . . . . ?
C4 C40 B2 C10 137.8(5) . . . . ?
C4 C40 B2 C26 -99.6(5) . . . . ?
C6 C1 C42 F9 -179.9(4) . . . . ?
C6 C1 C42 C78 0.2(8) . . . . ?
C6 C74 C55 F25 179.7(4) . . . . ?
C6 C74 C55 C78 -2.0(8) . . . . ?
C8 C16 C96 Fe1 60.7(4) . . . . ?
C8 C16 C96 C52 1.0(6) . . . . ?
C8 C16 C96 C65 -175.7(5) . . . . ?
C8 C46 C52 Fe1 -60.0(3) . . . . ?
C8 C46 C52 C60 178.7(5) . . . . ?
C8 C46 C52 C96 1.4(6) . . . . ?
C10 C12 C48 F40 -176.8(4) . . . . ?
C10 C12 C48 C94 2.1(7) . . . . ?
C10 C28 C27 F36 -179.8(4) . . . . ?
C10 C28 C27 C94 1.2(7) . . . . ?
C12 C10 C28 F14 -177.0(4) . . . . ?
C12 C10 C28 C27 2.0(7) . . . . ?
C12 C10 B2 C6 102.5(5) . . . . ?
C12 C10 B2 C26 -134.7(5) . . . . ?
C12 C10 B2 C40 -19.9(7) . . . . ?
C12 C48 C94 F28 -179.1(4) . . . . ?
C12 C48 C94 C27 1.3(7) . . . . ?
C14 C4 C40 C18 2.4(7) . . . . ?
C14 C4 C40 B2 174.3(5) . . . . ?
C14 C58 C98 F31 -179.7(5) . . . . ?
C14 C58 C98 C18 -1.9(8) . . . . ?
C16 C8 C46 Fe1 -60.6(4) . . . . ?
C16 C8 C46 C52 -0.8(6) . . . . ?
C16 C8 C46 C29 175.7(5) . . . . ?
C18 C40 B2 C6 -166.2(4) . . . . ?
C18 C40 B2 C10 -50.9(6) . . . . ?
C18 C40 B2 C26 71.7(5) . . . . ?
C20 C54 C88 F19 -176.1(5) . . . . ?
C20 C54 C88 C50 1.5(8) . . . . ?
C20 C66 B1 C30 -72.2(5) . . . . ?
C20 C66 B1 C70 165.2(4) . . . . ?
C20 C66 B1 C2 51.2(6) . . . . ?
C22 C34 C56 F4 -179.7(4) . . . . ?
C22 C34 C56 C70 -1.1(7) . . . . ?
C22 C44 C57 F16 179.0(4) . . . . ?
C22 C44 C57 C70 0.4(7) . . . . ?
C24 C50 C88 F19 177.8(5) . . . . ?
C24 C50 C88 C54 0.2(8) . . . . ?
C24 C66 B1 C30 98.8(5) . . . . ?
C24 C66 B1 C70 -23.7(6) . . . . ?
C24 C66 B1 C2 -137.8(5) . . . . ?
C26 C38 C72 F29 -178.8(4) . . . . ?
C26 C38 C72 C62 -0.8(8) . . . . ?
C28 C10 C12 F18 177.8(4) . . . . ?
C28 C10 C12 C48 -3.6(7) . . . . ?
C28 C10 B2 C6 -70.1(5) . . . . ?
C28 C10 B2 C26 52.7(5) . . . . ?
C28 C10 B2 C40 167.5(4) . . . . ?
C30 C64 C84 F7 179.0(5) . . . . ?
C30 C64 C84 C31 0.2(8) . . . . ?
C30 C102 C15 F22 -176.7(4) . . . . ?
C30 C102 C15 C31 2.3(8) . . . . ?
C30 B1 C2 C32 -52.7(6) . . . . ?
C30 B1 C2 C63 138.1(5) . . . . ?
C34 C22 C44 F21 178.3(4) . . . . ?
C34 C22 C44 C57 -2.1(7) . . . . ?
C34 C56 C70 C57 -0.6(7) . . . . ?
C34 C56 C70 B1 -172.2(4) . . . . ?
C36 C68 C13 Ni1 -64.9(4) . . . . ?
C36 C68 C13 C67 -4.5(6) . . . . ?
C36 C68 C13 C9 168.0(5) . . . . ?
C36 C80 C67 Ni1 61.5(4) . . . . ?
C36 C80 C67 C13 -0.3(6) . . . . ?
C36 C80 C67 C17 -170.8(5) . . . . ?
C38 C26 C59 F34 177.4(4) . . . . ?
C38 C26 C59 C90 -0.1(7) . . . . ?
C38 C26 B2 C6 139.8(4) . . . . ?
C38 C26 B2 C10 23.7(6) . . . . ?
C38 C26 B2 C40 -97.8(5) . . . . ?
C40 C4 C14 F2 179.4(4) . . . . ?
C40 C4 C14 C58 -2.2(8) . . . . ?
C40 C18 C98 F31 -179.7(5) . . . . ?
C40 C18 C98 C58 2.5(8) . . . . ?
C42 C1 C6 C74 -1.7(7) . . . . ?
C42 C1 C6 B2 -173.9(4) . . . . ?
C42 C78 C55 F25 178.6(4) . . . . ?
C42 C78 C55 C74 0.3(7) . . . . ?
C44 C22 C34 F11 -177.3(4) . . . . ?
C44 C22 C34 C56 2.4(7) . . . . ?
C46 C8 C16 Fe1 60.4(4) . . . . ?
C46 C8 C16 C96 -0.1(6) . . . . ?
C46 C8 C16 C61 -176.0(5) . . . . ?
C46 C52 C96 Fe1 -61.4(3) . . . . ?
C46 C52 C96 C16 -1.5(6) . . . . ?
C46 C52 C96 C65 175.2(5) . . . . ?
C48 C94 C27 F36 178.1(4) . . . . ?
C48 C94 C27 C28 -2.9(7) . . . . ?
C50 C24 C66 C20 2.0(7) . . . . ?
C50 C24 C66 B1 -169.6(5) . . . . ?
C54 C20 C66 C24 -0.2(7) . . . . ?
C54 C20 C66 B1 171.9(4) . . . . ?
C56 C70 C57 F16 -177.6(4) . . . . ?
C56 C70 C57 C44 0.9(7) . . . . ?
C56 C70 B1 C30 -169.4(4) . . . . ?
C56 C70 B1 C66 -53.5(5) . . . . ?
C56 C70 B1 C2 68.5(5) . . . . ?
C60 C52 C96 Fe1 121.3(5) . . . . ?
C60 C52 C96 C16 -178.8(5) . . . . ?
C60 C52 C96 C65 -2.1(8) . . . . ?
C62 C90 C59 F34 -175.8(4) . . . . ?
C62 C90 C59 C26 1.7(8) . . . . ?
C64 C30 C102 F8 177.3(4) . . . . ?
C64 C30 C102 C15 -2.3(7) . . . . ?
C64 C30 B1 C66 -69.7(5) . . . . ?
C64 C30 B1 C70 53.6(6) . . . . ?
C64 C30 B1 C2 167.2(4) . . . . ?
C64 C84 C31 F35 -179.6(5) . . . . ?
C64 C84 C31 C15 -0.4(8) . . . . ?
C66 C20 C54 F23 179.5(4) . . . . ?
C66 C20 C54 C88 -1.5(8) . . . . ?
C66 C24 C50 F33 178.0(4) . . . . ?
C66 C24 C50 C88 -2.1(8) . . . . ?
C66 B1 C2 C32 -168.9(4) . . . . ?
C66 B1 C2 C63 22.0(7) . . . . ?
C68 C36 C80 Ni1 57.2(3) . . . . ?
C68 C36 C80 C67 -2.4(6) . . . . ?
C68 C36 C86 C92 -150.5(5) . . . . ?
C68 C36 C86 C51 90.6(6) . . . . ?
C68 C36 C86 C53 -27.4(7) . . . . ?
C68 C13 C67 Ni1 -59.4(3) . . . . ?
C68 C13 C67 C80 2.8(6) . . . . ?
C68 C13 C67 C17 171.1(6) . . . . ?
C68 C13 C9 C33 122.7(6) . . . . ?
C68 C13 C9 C73 0.9(8) . . . . ?
C68 C13 C9 C37 -115.1(6) . . . . ?
C70 B1 C2 C32 68.7(5) . . . . ?
C70 B1 C2 C63 -100.5(5) . . . . ?
C72 C62 C90 F15 180.0(5) . . . . ?
C72 C62 C90 C59 -2.9(7) . . . . ?
C74 C6 B2 C10 -70.5(5) . . . . ?
C74 C6 B2 C26 166.1(4) . . . . ?
C74 C6 B2 C40 51.1(6) . . . . ?
C76 C82 C63 F20 179.6(4) . . . . ?
C76 C82 C63 C2 0.7(8) . . . . ?
C80 C36 C68 Ni1 -59.2(3) . . . . ?
C80 C36 C68 C13 4.4(6) . . . . ?
C80 C36 C86 C92 38.0(7) . . . . ?
C80 C36 C86 C51 -81.0(6) . . . . ?
C80 C36 C86 C53 161.0(5) . . . . ?
C80 C67 C17 C69 -38.6(7) . . . . ?
C80 C67 C17 C35 76.1(7) . . . . ?
C80 C67 C17 C71 -159.9(5) . . . . ?
C82 C76 C100 F17 -179.3(5) . . . . ?
C82 C76 C100 C32 -0.5(7) . . . . ?
C82 C63 C2 C32 0.6(7) . . . . ?
C82 C63 C2 B1 170.5(5) . . . . ?
C86 C36 C68 Ni1 127.8(5) . . . . ?
C86 C36 C68 C13 -168.6(5) . . . . ?
C86 C36 C80 Ni1 -129.8(5) . . . . ?
C86 C36 C80 C67 170.6(5) . . . . ?
C90 C62 C72 F29 -179.5(4) . . . . ?
C90 C62 C72 C38 2.5(8) . . . . ?
C98 C18 C40 C4 -2.6(7) . . . . ?
C98 C18 C40 B2 -175.1(5) . . . . ?
C100 C32 C2 B1 -172.5(5) . . . . ?
C100 C32 C2 C63 -2.0(7) . . . . ?
C100 C76 C82 F38 179.9(4) . . . . ?
C100 C76 C82 C63 -0.8(7) . . . . ?
C102 C30 C64 F30 -178.9(4) . . . . ?
C102 C30 C64 C84 1.1(7) . . . . ?
C102 C30 B1 C66 104.9(5) . . . . ?
C102 C30 B1 C70 -131.8(5) . . . . ?
C102 C30 B1 C2 -18.2(7) . . . . ?
C102 C15 C31 F35 178.5(5) . . . . ?
C102 C15 C31 C84 -0.8(8) . . . . ?
C13 C67 C17 C69 154.1(6) . . . . ?
C13 C67 C17 C35 -91.2(7) . . . . ?
C13 C67 C17 C71 32.8(9) . . . . ?
C7 C8 C16 Fe1 -122.1(5) . . . . ?
C7 C8 C16 C96 177.4(5) . . . . ?
C7 C8 C16 C61 1.5(9) . . . . ?
C7 C8 C46 Fe1 121.9(6) . . . . ?
C7 C8 C46 C52 -178.3(5) . . . . ?
C7 C8 C46 C29 -1.8(9) . . . . ?
C57 C70 B1 C30 20.3(7) . . . . ?
C57 C70 B1 C66 136.2(5) . . . . ?
C57 C70 B1 C2 -101.8(5) . . . . ?
C29 C46 C52 Fe1 123.5(5) . . . . ?
C29 C46 C52 C60 2.2(8) . . . . ?
C29 C46 C52 C96 -175.1(5) . . . . ?
C59 C26 C38 F1 179.2(4) . . . . ?
C59 C26 C38 C72 -0.4(7) . . . . ?
C59 C26 B2 C6 -49.4(6) . . . . ?
C59 C26 B2 C10 -165.5(4) . . . . ?
C59 C26 B2 C40 73.0(5) . . . . ?
B1 C30 C64 F30 -3.5(6) . . . . ?
B1 C30 C64 C84 176.4(5) . . . . ?
B1 C30 C102 F8 2.5(7) . . . . ?
B1 C30 C102 C15 -177.2(5) . . . . ?
B1 C70 C57 F16 -6.9(7) . . . . ?
B1 C70 C57 C44 171.7(4) . . . . ?
C61 C16 C96 Fe1 -123.5(6) . . . . ?
C61 C16 C96 C52 176.9(5) . . . . ?
C61 C16 C96 C65 0.2(9) . . . . ?
C2 C32 C100 F17 -179.2(4) . . . . ?
C2 C32 C100 C76 2.0(8) . . . . ?
C67 C13 C9 C33 -67.3(8) . . . . ?
C67 C13 C9 C73 170.9(6) . . . . ?
C67 C13 C9 C37 54.9(8) . . . . ?
C9 C13 C67 Ni1 129.5(6) . . . . ?
C9 C13 C67 C80 -168.2(6) . . . . ?
C9 C13 C67 C17 0.0(10) . . . . ?
B2 C6 C74 F5 -4.5(7) . . . . ?
B2 C6 C74 C55 175.3(4) . . . . ?
B2 C10 C12 F18 4.9(7) . . . . ?
B2 C10 C12 C48 -176.5(4) . . . . ?
B2 C10 C28 F14 -3.4(6) . . . . ?
B2 C10 C28 C27 175.6(4) . . . . ?
B2 C26 C38 F1 -9.5(7) . . . . ?
B2 C26 C38 C72 170.9(4) . . . . ?
B2 C26 C59 F34 5.5(6) . . . . ?
B2 C26 C59 C90 -171.9(4) . . . . ?
Ni2 C19 C77 C79 62.4(3) . . . . ?
Ni2 C19 C39 C5 -62.8(3) . . . . ?
Ni2 C19 C81 C11 -69.9(6) . . . . ?
Ni2 C19 C81 C89 171.1(3) . . . . ?
Ni2 C19 C81 C45 53.9(6) . . . . ?
Ni2 C77 C79 C5 60.9(3) . . . . ?
Ni2 C77 C79 C41 -127.2(4) . . . . ?
Ni2 C39 C5 C79 -62.4(3) . . . . ?
Ni2 C39 C5 C83 125.1(4) . . . . ?
Ni2 C79 C5 C39 60.8(3) . . . . ?
Ni2 C79 C5 C83 -128.7(6) . . . . ?
Ni2 C79 C41 C91 34.4(7) . . . . ?
Ni2 C79 C41 C23 -84.2(5) . . . . ?
Ni2 C79 C41 C93 158.5(4) . . . . ?
Ni2 C5 C83 C47 50.7(6) . . . . ?
Ni2 C5 C83 C95 167.6(3) . . . . ?
Ni2 C5 C83 C3 -71.2(6) . . . . ?
C19 C77 C79 Ni2 -62.1(4) . . . . ?
C19 C77 C79 C5 -1.2(5) . . . . ?
C19 C77 C79 C41 170.7(4) . . . . ?
C19 C39 C5 Ni2 63.0(3) . . . . ?
C19 C39 C5 C79 0.6(5) . . . . ?
C19 C39 C5 C83 -171.9(4) . . . . ?
C77 C19 C39 Ni2 61.5(3) . . . . ?
C77 C19 C39 C5 -1.3(5) . . . . ?
C77 C19 C81 C11 -165.4(5) . . . . ?
C77 C19 C81 C89 75.6(6) . . . . ?
C77 C19 C81 C45 -41.6(7) . . . . ?
C77 C79 C5 Ni2 -60.4(3) . . . . ?
C77 C79 C5 C39 0.4(5) . . . . ?
C77 C79 C5 C83 170.9(5) . . . . ?
C77 C79 C41 C91 123.5(5) . . . . ?
C77 C79 C41 C23 4.9(6) . . . . ?
C77 C79 C41 C93 -112.4(5) . . . . ?
C39 C19 C77 Ni2 -60.9(3) . . . . ?
C39 C19 C77 C79 1.6(5) . . . . ?
C39 C19 C81 C11 25.9(7) . . . . ?
C39 C19 C81 C89 -93.2(6) . . . . ?
C39 C19 C81 C45 149.6(5) . . . . ?
C39 C5 C83 C47 -34.5(6) . . . . ?
C39 C5 C83 C95 82.4(5) . . . . ?
C39 C5 C83 C3 -156.4(5) . . . . ?
C79 C5 C83 C47 155.9(5) . . . . ?
C79 C5 C83 C95 -87.2(6) . . . . ?
C79 C5 C83 C3 34.0(8) . . . . ?
C5 C79 C41 C91 -67.0(7) . . . . ?
C5 C79 C41 C23 174.3(5) . . . . ?
C5 C79 C41 C93 57.1(7) . . . . ?
Fe2 C75 C85 C21 60.9(3) . . . . ?
Fe2 C75 C85 C49 -123.4(5) . . . . ?
Fe2 C75 C87 C43 -59.0(3) . . . . ?
Fe2 C75 C87 C25 124.8(5) . . . . ?
Fe2 C21 C85 C75 -61.1(3) . . . . ?
Fe2 C21 C85 C49 123.3(5) . . . . ?
Fe2 C21 C43 C87 61.0(4) . . . . ?
Fe2 C21 C43 C99 -123.4(6) . . . . ?
Fe2 C43 C87 C75 59.4(4) . . . . ?
Fe2 C43 C87 C25 -124.4(5) . . . . ?
C81 C19 C77 Ni2 128.3(5) . . . . ?
C81 C19 C77 C79 -169.3(5) . . . . ?
C81 C19 C39 Ni2 -127.9(5) . . . . ?
C81 C19 C39 C5 169.3(5) . . . . ?
C41 C79 C5 Ni2 129.0(5) . . . . ?
C41 C79 C5 C39 -170.2(5) . . . . ?
C41 C79 C5 C83 0.3(9) . . . . ?
C21 C43 C87 C75 -1.6(6) . . . . ?
C21 C43 C87 Fe2 -61.0(4) . . . . ?
C21 C43 C87 C25 174.7(5) . . . . ?
C85 C75 C87 Fe2 59.4(4) . . . . ?
C85 C75 C87 C43 0.4(6) . . . . ?
C85 C75 C87 C25 -175.8(5) . . . . ?
C85 C21 C43 Fe2 -58.9(4) . . . . ?
C85 C21 C43 C87 2.1(6) . . . . ?
C85 C21 C43 C99 177.8(5) . . . . ?
C43 C21 C85 C75 -1.8(6) . . . . ?
C43 C21 C85 Fe2 59.2(4) . . . . ?
C43 C21 C85 C49 -177.4(5) . . . . ?
C87 C75 C85 Fe2 -60.0(4) . . . . ?
C87 C75 C85 C21 0.8(6) . . . . ?
C87 C75 C85 C49 176.6(5) . . . . ?
C97 C21 C85 C75 175.8(5) . . . . ?
C97 C21 C85 Fe2 -123.1(5) . . . . ?
C97 C21 C85 C49 0.2(9) . . . . ?
C97 C21 C43 Fe2 123.5(5) . . . . ?
C97 C21 C43 C87 -175.5(5) . . . . ?
C97 C21 C43 C99 0.1(9) . . . . ?
C99 C43 C87 C75 -177.4(5) . . . . ?
C99 C43 C87 Fe2 123.2(5) . . . . ?
C99 C43 C87 C25 -1.1(9) . . . . ?
C101 C75 C85 Fe2 123.8(5) . . . . ?
C101 C75 C85 C21 -175.4(5) . . . . ?
C101 C75 C85 C49 0.3(9) . . . . ?
C101 C75 C87 Fe2 -124.3(5) . . . . ?
C101 C75 C87 C43 176.6(5) . . . . ?
C101 C75 C87 C25 0.4(9) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51216
2 0.48784
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.6400 -8.3068 2.6912 0.0150 0.5839 -0.8117
0.7131 -12.4481 -3.2249 -0.0094 -0.3580 -0.9337
-0.5800 12.4147 3.3193 0.0098 0.3745 0.9272
6.4969 3.5846 6.1947 0.0258 0.9976 0.0637
-6.4969 -3.5846 -6.1947 -0.0258 -0.9976 -0.0637
5.3741 2.7689 -10.8646 -0.9829 -0.1825 0.0239
-6.3544 5.6194 9.2474 0.7734 0.1436 0.6175
-3.6924 12.0661 1.8119 0.0646 0.0120 0.9978
-2.0133 -9.7981 7.6156 0.7513 0.1395 -0.6451
-4.8360 -4.4466 10.5678 0.9700 0.1801 -0.1634
0.4591 -12.0220 4.0327 0.4520 0.0839 -0.8880
6.3869 -4.9525 -9.5763 -0.8077 -0.1499 -0.5701
3.7231 -12.0467 -1.8754 -0.0703 -0.0131 -0.9974
0.3666 1.6817 -11.2442 -0.7563 -0.6463 0.1010
-3.1546 9.8445 7.3737 0.4309 0.3681 0.8239
-1.5710 2.8289 11.2950 0.7329 0.6263 0.2659
2.2875 -10.1761 5.8205 0.4469 0.3819 -0.8090
10.1715 0.5765 -4.4815 -0.7617 0.5841 -0.2806
-10.0548 -2.4409 2.1518 0.6434 -0.7529 0.1387
-9.6702 4.3184 2.2657 0.5097 -0.5964 0.6201
-2.5484 -0.0062 -10.1289 -0.5210 -0.8507 0.0702
-7.9345 6.6104 -1.9065 0.1250 -0.6728 0.7292
-9.6438 3.3097 0.2641 0.4007 -0.7374 0.5438
-10.1183 -1.4013 4.4830 0.7743 -0.5938 0.2187
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.009 -0.008 0.765 76.7 9.5 '1 ?'
2 0.009 0.492 0.235 76.7 9.5 '1 ?'
3 0.489 -0.023 0.278 124.6 40.4 '1 CH2Cl2'
4 0.511 0.477 0.722 124.6 40.5 '1 CH2Cl2'
