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#$Date: 2024-10-06 12:05:10 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063415.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_7063415
loop_
_publ_author_name
'Kushwaha, Aparna'
'Srivastava, Devyani'
'Kociok-Köhn, Gabriele'
'Gosavi, Suresh W.'
'Chauhan, Ratna'
'Ahmed, Sarfaraz'
'Kumar, Abhinav'
_publ_section_title
;
 Supramolecular and electrocatalytic OER properties of new heteroleptic
 fluoro- and trifluoromethyl-substituted Ni(ii)-dithiolates: effects of
 substituents and dihedral angle on the electrocatalytic performance
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15856
_journal_page_last               15865
_journal_paper_doi               10.1039/D4NJ03502J
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C35 H28 F N Ni P2 S2'
_chemical_formula_sum            'C35 H28 F N Ni P2 S2'
_chemical_formula_weight         666.35
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-05 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.4415(2)
_cell_length_b                   12.8011(2)
_cell_length_c                   59.9701(7)
_cell_measurement_reflns_used    62851
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.9040
_cell_measurement_theta_min      3.6210
_cell_volume                     9551.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2019/2 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2300
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_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  0.0930
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            181098
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.700
_diffrn_reflns_theta_min         3.530
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1176
_refine_ls_number_reflns         19179
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0809
_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)+50.4574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1682
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                18730
_reflns_number_total             19179
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03502j2.cif
_cod_data_source_block           s23gkk4
_cod_depositor_comments
'Adding full bibliography for 7063415--7063416.cif.'
_cod_database_code               7063415
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.424
_shelx_estimated_absorpt_t_max   0.642
_oxdiff_exptl_absorpt_empirical_full_min 0.689
_oxdiff_exptl_absorpt_empirical_full_max 1.517
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
C1 C 0.5232(9) 0.9895(7) 0.61623(17) 0.038(2) Uani 1 1 d . . . . .
H1A H 0.480210 1.015129 0.629004 0.046 Uiso 1 1 calc R U . . .
H1B H 0.565832 1.048510 0.610255 0.046 Uiso 1 1 calc R U . . .
C2 C 0.4492(8) 0.9458(8) 0.59814(17) 0.041(2) Uani 1 1 d . . . . .
H2A H 0.408442 1.002900 0.590911 0.049 Uiso 1 1 calc R U . . .
H2B H 0.397485 0.895588 0.604666 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6041(9) 0.9893(8) 0.56377(15) 0.037(2) Uani 1 1 d . . . . .
C4 C 0.7131(9) 0.9919(9) 0.5629(2) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.754506 0.936044 0.568782 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7625(10) 1.0771(11) 0.5533(2) 0.063(4) Uani 1 1 d . . . . .
H5 H 0.838742 1.078714 0.552452 0.075 Uiso 1 1 calc R U . . .
C6 C 0.7060(12) 1.1582(9) 0.5451(2) 0.059(3) Uani 1 1 d . . . . .
H6 H 0.742324 1.217274 0.539135 0.070 Uiso 1 1 calc R U . . .
C7 C 0.5964(12) 1.1552(9) 0.5452(2) 0.058(3) Uani 1 1 d . . . . .
H7 H 0.556317 1.211207 0.539000 0.069 Uiso 1 1 calc R U . . .
C8 C 0.5434(10) 1.0700(7) 0.55460(17) 0.043(2) Uani 1 1 d . . . . .
H8 H 0.467096 1.066950 0.554723 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4461(9) 0.8247(7) 0.5571(2) 0.046(3) Uani 1 1 d . . . . .
C10 C 0.3386(10) 0.8092(9) 0.5607(3) 0.068(4) Uani 1 1 d . . . . .
H10 H 0.307676 0.828668 0.574551 0.081 Uiso 1 1 calc R U . . .
C11 C 0.2745(12) 0.7656(11) 0.5444(4) 0.096(7) Uani 1 1 d . . . . .
H11 H 0.200320 0.754146 0.547199 0.115 Uiso 1 1 calc R U . . .
C12 C 0.3175(18) 0.7389(11) 0.5241(3) 0.104(8) Uani 1 1 d . . . . .
H12 H 0.272314 0.711432 0.512802 0.124 Uiso 1 1 calc R U . . .
C13 C 0.4259(16) 0.7515(10) 0.5201(2) 0.084(6) Uani 1 1 d . . . . .
H13 H 0.456062 0.730048 0.506247 0.101 Uiso 1 1 calc R U . . .
C14 C 0.4909(13) 0.7963(9) 0.5366(2) 0.063(4) Uani 1 1 d . . . . .
H14 H 0.565226 0.807380 0.533800 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5423(9) 0.8120(9) 0.64748(16) 0.041(2) Uani 1 1 d . . . . .
C16 C 0.4519(11) 0.8563(9) 0.6579(2) 0.058(3) Uani 1 1 d . . . . .
H16 H 0.425362 0.922876 0.653604 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4025(10) 0.7987(10) 0.6749(2) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.341975 0.827541 0.682377 0.074 Uiso 1 1 calc R U . . .
C18 C 0.4389(9) 0.7020(10) 0.68109(19) 0.055(3) Uani 1 1 d . . . . .
H18 H 0.402447 0.663273 0.692293 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5291(10) 0.6613(9) 0.67085(19) 0.051(3) Uani 1 1 d . . . . .
H19 H 0.556334 0.595187 0.675318 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5795(9) 0.7166(9) 0.65416(18) 0.047(3) Uani 1 1 d . . . . .
H20 H 0.641330 0.687837 0.647162 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7228(8) 0.9522(9) 0.63868(18) 0.043(2) Uani 1 1 d . . . . .
C22 C 0.7130(11) 0.9936(11) 0.65999(19) 0.063(4) Uani 1 1 d . . . . .
H22 H 0.650427 0.978989 0.668505 0.075 Uiso 1 1 calc R U . . .
C23 C 0.7918(14) 1.0548(14) 0.6689(2) 0.089(6) Uani 1 1 d . . . . .
H23 H 0.783750 1.083361 0.683425 0.107 Uiso 1 1 calc R U . . .
C24 C 0.8826(12) 1.0748(11) 0.6567(3) 0.071(4) Uani 1 1 d . . . . .
H24 H 0.937183 1.118064 0.662825 0.085 Uiso 1 1 calc R U . . .
C25 C 0.8958(10) 1.0334(11) 0.6358(3) 0.070(4) Uani 1 1 d . . . . .
H25 H 0.959207 1.048103 0.627596 0.084 Uiso 1 1 calc R U . . .
C26 C 0.8174(9) 0.9705(9) 0.6267(2) 0.056(3) Uani 1 1 d . . . . .
H26 H 0.827574 0.939797 0.612469 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7655(8) 0.6113(9) 0.58720(18) 0.043(2) Uani 1 1 d . . . . .
C28 C 0.8060(8) 0.5118(9) 0.5829(2) 0.048(3) Uani 1 1 d . . . . .
C29 C 0.7855(9) 0.4721(10) 0.5615(3) 0.057(3) Uani 1 1 d . . . . .
N1 N 0.7641(9) 0.4392(9) 0.5440(2) 0.073(4) Uani 1 1 d . . . . .
C30 C 0.8763(14) 0.4487(12) 0.6006(4) 0.026(5) Uani 0.56(6) 1 d G U P A 1
C31 C 0.9375(13) 0.3670(12) 0.5921(4) 0.037(5) Uani 0.56(6) 1 d G U P A 1
H31 H 0.937579 0.353210 0.576519 0.045 Uiso 0.56(6) 1 calc R U P A 1
C32 C 0.9987(12) 0.3055(11) 0.6064(5) 0.035(6) Uani 0.56(6) 1 d G U P A 1
H32 H 1.040501 0.249675 0.600564 0.042 Uiso 0.56(6) 1 calc R U P A 1
C33 C 0.9986(12) 0.3257(14) 0.6291(5) 0.042(6) Uani 0.56(6) 1 d G U P A 1
C34 C 0.9374(15) 0.4073(16) 0.6376(4) 0.052(7) Uani 0.56(6) 1 d G U P A 1
H34 H 0.937352 0.421099 0.653200 0.063 Uiso 0.56(6) 1 calc R U P A 1
C35 C 0.8763(15) 0.4688(13) 0.6234(4) 0.041(6) Uani 0.56(6) 1 d G U P A 1
H35 H 0.834429 0.524636 0.629156 0.050 Uiso 0.56(6) 1 calc R U P A 1
F1 F 1.060(2) 0.268(2) 0.6424(6) 0.074(7) Uani 0.56(6) 1 d . U P A 1
C30A C 0.870(2) 0.4411(19) 0.5936(6) 0.045(8) Uani 0.44(6) 1 d G U P A 2
C31A C 0.930(2) 0.362(2) 0.5837(6) 0.051(8) Uani 0.44(6) 1 d G U P A 2
H31A H 0.927765 0.352671 0.567964 0.061 Uiso 0.44(6) 1 calc R U P A 2
C32A C 0.9934(17) 0.2970(16) 0.5968(6) 0.041(7) Uani 0.44(6) 1 d G U P A 2
H32A H 1.034427 0.243080 0.590001 0.049 Uiso 0.44(6) 1 calc R U P A 2
C33A C 0.9966(16) 0.3109(17) 0.6197(6) 0.033(7) Uani 0.44(6) 1 d G U P A 2
C34A C 0.937(2) 0.390(2) 0.6296(6) 0.065(10) Uani 0.44(6) 1 d G U P A 2
H34A H 0.938769 0.399313 0.645332 0.078 Uiso 0.44(6) 1 calc R U P A 2
C35A C 0.873(2) 0.455(2) 0.6165(6) 0.053(9) Uani 0.44(6) 1 d G U P A 2
H35A H 0.832106 0.508905 0.623295 0.063 Uiso 0.44(6) 1 calc R U P A 2
F1A F 1.055(3) 0.246(3) 0.6328(8) 0.075(10) Uani 0.44(6) 1 d . U P A 2
C41 C 1.0032(7) 0.0225(9) 0.42835(17) 0.042(2) Uani 1 1 d . . . . .
H41A H 1.040164 -0.037214 0.421198 0.050 Uiso 1 1 calc R U . . .
H41B H 1.057861 0.067410 0.435590 0.050 Uiso 1 1 calc R U . . .
C42 C 0.9211(8) -0.0164(8) 0.44560(16) 0.037(2) Uani 1 1 d . . . . .
H42A H 0.958531 -0.047097 0.458614 0.044 Uiso 1 1 calc R U . . .
H42B H 0.874306 -0.070609 0.438927 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7190(7) 0.0402(6) 0.46543(16) 0.0318(19) Uani 1 1 d . . . . .
C44 C 0.6415(8) 0.0098(8) 0.45023(17) 0.038(2) Uani 1 1 d . . . . .
H44 H 0.652281 0.021984 0.434767 0.046 Uiso 1 1 calc R U . . .
C45 C 0.5466(9) -0.0391(8) 0.4576(2) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.494263 -0.061192 0.447091 0.056 Uiso 1 1 calc R U . . .
C46 C 0.5295(9) -0.0551(9) 0.4802(2) 0.051(3) Uani 1 1 d . . . . .
H46 H 0.465981 -0.088724 0.485331 0.061 Uiso 1 1 calc R U . . .
C47 C 0.6066(11) -0.0213(9) 0.4952(2) 0.056(3) Uani 1 1 d . . . . .
H47 H 0.594509 -0.030096 0.510747 0.067 Uiso 1 1 calc R U . . .
C48 C 0.7006(9) 0.0251(8) 0.48805(17) 0.043(2) Uani 1 1 d . . . . .
H48 H 0.752934 0.046763 0.498619 0.052 Uiso 1 1 calc R U . . .
C49 C 0.9104(8) 0.1530(8) 0.47816(16) 0.040(2) Uani 1 1 d . . . . .
C50 C 1.0097(10) 0.1149(9) 0.48571(19) 0.053(3) Uani 1 1 d . . . . .
H50 H 1.041639 0.056154 0.478654 0.064 Uiso 1 1 calc R U . . .
C51 C 1.0613(11) 0.1629(9) 0.5034(2) 0.057(3) Uani 1 1 d . . . . .
H51 H 1.129147 0.138130 0.508387 0.069 Uiso 1 1 calc R U . . .
C52 C 1.0133(11) 0.2468(11) 0.5137(2) 0.060(3) Uani 1 1 d . . . . .
H52 H 1.048060 0.278156 0.526149 0.072 Uiso 1 1 calc R U . . .
C53 C 0.9159(11) 0.2870(11) 0.5066(2) 0.062(4) Uani 1 1 d . . . . .
H53 H 0.884743 0.345905 0.513740 0.074 Uiso 1 1 calc R U . . .
C54 C 0.8643(10) 0.2385(10) 0.48850(19) 0.056(3) Uani 1 1 d . . . . .
H54 H 0.797271 0.264609 0.483349 0.067 Uiso 1 1 calc R U . . .
C55 C 0.8477(9) -0.0016(8) 0.39379(15) 0.041(2) Uani 1 1 d . . . . .
C56 C 0.8879(11) -0.0991(10) 0.3880(2) 0.060(3) Uani 1 1 d . . . . .
H56 H 0.962080 -0.114107 0.389928 0.072 Uiso 1 1 calc R U . . .
C57 C 0.8199(14) -0.1742(9) 0.3795(2) 0.079(5) Uani 1 1 d . . . . .
H57 H 0.848181 -0.240530 0.375452 0.095 Uiso 1 1 calc R U . . .
C58 C 0.7146(13) -0.1554(10) 0.3767(2) 0.067(4) Uani 1 1 d . . . . .
H58 H 0.669406 -0.209105 0.371117 0.081 Uiso 1 1 calc R U . . .
C59 C 0.6711(12) -0.0598(10) 0.38192(19) 0.060(3) Uani 1 1 d . . . . .
H59 H 0.596618 -0.046650 0.379859 0.072 Uiso 1 1 calc R U . . .
C60 C 0.7392(9) 0.0174(8) 0.39029(16) 0.041(2) Uani 1 1 d . . . . .
H60 H 0.710628 0.084386 0.393673 0.049 Uiso 1 1 calc R U . . .
C61 C 1.0275(8) 0.1452(10) 0.3886(2) 0.050(3) Uani 1 1 d . . . . .
C62 C 1.0402(11) 0.1029(17) 0.3676(2) 0.092(6) Uani 1 1 d . . . . .
H62 H 0.994254 0.048812 0.362436 0.110 Uiso 1 1 calc R U . . .
C63 C 1.1242(12) 0.1429(19) 0.3538(3) 0.108(8) Uani 1 1 d . . . . .
H63 H 1.134472 0.115701 0.339221 0.129 Uiso 1 1 calc R U . . .
C64 C 1.1909(12) 0.2214(17) 0.3617(3) 0.105(7) Uani 1 1 d . . . . .
H64 H 1.244764 0.249239 0.352181 0.126 Uiso 1 1 calc R U . . .
C65 C 1.1810(13) 0.2590(12) 0.3826(4) 0.095(6) Uani 1 1 d . . . . .
H65 H 1.228482 0.311118 0.388146 0.114 Uiso 1 1 calc R U . . .
C66 C 1.0990(10) 0.2192(10) 0.3959(3) 0.071(4) Uani 1 1 d . . . . .
H66 H 1.092246 0.244473 0.410706 0.086 Uiso 1 1 calc R U . . .
C67 C 0.7105(7) 0.3820(7) 0.41614(15) 0.0321(19) Uani 1 1 d . . . . .
C68 C 0.6632(8) 0.4730(7) 0.41088(16) 0.035(2) Uani 1 1 d . . . . .
C69 C 0.6849(8) 0.5147(8) 0.38917(16) 0.039(2) Uani 1 1 d . . . . .
C70 C 0.5917(8) 0.5367(8) 0.42549(18) 0.041(2) Uani 1 1 d . . . . .
C71 C 0.5796(10) 0.5185(11) 0.4478(2) 0.062(4) Uani 1 1 d . . . . .
H71 H 0.618156 0.462660 0.454525 0.074 Uiso 1 1 calc R U . . .
C72 C 0.5120(12) 0.5797(10) 0.4610(2) 0.069(4) Uani 1 1 d . . . . .
H72 H 0.501722 0.563992 0.476315 0.082 Uiso 1 1 calc R U . . .
C73 C 0.4613(9) 0.6621(9) 0.4515(2) 0.051(3) Uani 1 1 d . . . . .
C74 C 0.4693(9) 0.6821(10) 0.4299(2) 0.054(3) Uani 1 1 d . . . . .
H74 H 0.430105 0.738110 0.423418 0.064 Uiso 1 1 calc R U . . .
C75 C 0.5361(9) 0.6199(9) 0.4167(2) 0.051(3) Uani 1 1 d . . . . .
H75 H 0.543297 0.635508 0.401294 0.061 Uiso 1 1 calc R U . . .
C81 C 0.5337(7) 0.5471(7) 0.24314(16) 0.034(2) Uani 1 1 d . . . . .
H81A H 0.561742 0.612622 0.249707 0.040 Uiso 1 1 calc R U . . .
H81B H 0.595054 0.500357 0.239822 0.040 Uiso 1 1 calc R U . . .
C82 C 0.4699(9) 0.5700(8) 0.22202(18) 0.042(2) Uani 1 1 d . . . . .
H82A H 0.520047 0.588130 0.209789 0.050 Uiso 1 1 calc R U . . .
H82B H 0.422276 0.630785 0.224605 0.050 Uiso 1 1 calc R U . . .
C83 C 0.2766(8) 0.5171(8) 0.19955(16) 0.036(2) Uani 1 1 d . . . . .
C84 C 0.1913(9) 0.5550(9) 0.21256(19) 0.048(3) Uani 1 1 d . . . . .
H84 H 0.188884 0.539006 0.228016 0.057 Uiso 1 1 calc R U . . .
C85 C 0.1109(10) 0.6153(10) 0.2032(2) 0.057(3) Uani 1 1 d . . . . .
H85 H 0.052000 0.637938 0.212080 0.069 Uiso 1 1 calc R U . . .
C86 C 0.1166(10) 0.6425(10) 0.1809(2) 0.060(3) Uani 1 1 d . . . . .
H86 H 0.063810 0.687020 0.174497 0.072 Uiso 1 1 calc R U . . .
C87 C 0.2002(11) 0.6039(11) 0.16790(19) 0.064(4) Uani 1 1 d . . . . .
H87 H 0.203143 0.620748 0.152484 0.076 Uiso 1 1 calc R U . . .
C88 C 0.2791(9) 0.5414(10) 0.17712(18) 0.051(3) Uani 1 1 d . . . . .
H88 H 0.335250 0.514945 0.167991 0.061 Uiso 1 1 calc R U . . .
C89 C 0.4627(8) 0.3882(9) 0.19260(17) 0.041(2) Uani 1 1 d . . . . .
C90 C 0.5700(11) 0.4097(13) 0.1884(2) 0.073(4) Uani 1 1 d . . . . .
H90 H 0.604283 0.464921 0.196269 0.088 Uiso 1 1 calc R U . . .
C91 C 0.6285(13) 0.3515(18) 0.1729(3) 0.109(7) Uani 1 1 d . . . . .
H91 H 0.702374 0.366352 0.170441 0.131 Uiso 1 1 calc R U . . .
C92 C 0.5800(14) 0.2749(13) 0.1616(3) 0.080(5) Uani 1 1 d . . . . .
H92 H 0.619978 0.237175 0.150774 0.096 Uiso 1 1 calc R U . . .
C93 C 0.4747(13) 0.2492(9) 0.1651(2) 0.062(4) Uani 1 1 d . . . . .
H93 H 0.442226 0.193130 0.157247 0.074 Uiso 1 1 calc R U . . .
C94 C 0.4162(10) 0.3073(9) 0.18066(18) 0.047(3) Uani 1 1 d . . . . .
H94 H 0.342610 0.291036 0.183091 0.056 Uiso 1 1 calc R U . . .
C95 C 0.3452(9) 0.5854(8) 0.27068(16) 0.042(2) Uani 1 1 d . . . . .
C96 C 0.3685(11) 0.6916(9) 0.2692(2) 0.065(4) Uani 1 1 d . . . . .
H96 H 0.438936 0.713199 0.265233 0.078 Uiso 1 1 calc R U . . .
C97 C 0.2902(14) 0.7666(11) 0.2735(3) 0.089(5) Uani 1 1 d . . . . .
H97 H 0.306886 0.838777 0.272298 0.107 Uiso 1 1 calc R U . . .
C98 C 0.1877(12) 0.7352(11) 0.2796(2) 0.073(4) Uani 1 1 d . . . . .
H98 H 0.133551 0.785820 0.282479 0.087 Uiso 1 1 calc R U . . .
C99 C 0.1647(10) 0.6306(9) 0.28148(19) 0.052(3) Uani 1 1 d . . . . .
H99 H 0.094932 0.608742 0.285891 0.063 Uiso 1 1 calc R U . . .
C100 C 0.2433(8) 0.5569(8) 0.27694(18) 0.040(2) Uani 1 1 d . . . . .
H100 H 0.226183 0.484841 0.278192 0.048 Uiso 1 1 calc R U . . .
C101 C 0.5250(7) 0.4502(7) 0.28598(16) 0.034(2) Uani 1 1 d . . . . .
C102 C 0.5526(9) 0.5243(9) 0.30185(17) 0.046(3) Uani 1 1 d . . . . .
H102 H 0.523131 0.592656 0.301203 0.056 Uiso 1 1 calc R U . . .
C103 C 0.6246(9) 0.4971(11) 0.31883(18) 0.053(3) Uani 1 1 d . . . . .
H103 H 0.646716 0.548154 0.329360 0.063 Uiso 1 1 calc R U . . .
C104 C 0.6633(10) 0.3970(11) 0.32033(19) 0.059(3) Uani 1 1 d . . . . .
H104 H 0.710118 0.378352 0.332198 0.070 Uiso 1 1 calc R U . . .
C105 C 0.6348(11) 0.3242(10) 0.3048(2) 0.064(4) Uani 1 1 d . . . . .
H105 H 0.663059 0.255370 0.305623 0.077 Uiso 1 1 calc R U . . .
C106 C 0.5626(10) 0.3517(9) 0.2874(2) 0.059(3) Uani 1 1 d . . . . .
H106 H 0.540781 0.300770 0.276851 0.071 Uiso 1 1 calc R U . . .
C107 C 0.2368(7) 0.1875(7) 0.25383(15) 0.0315(19) Uani 1 1 d . . . . .
C108 C 0.1843(8) 0.0970(8) 0.25928(16) 0.038(2) Uani 1 1 d . . . . .
C109 C 0.1898(9) 0.0683(8) 0.28266(18) 0.042(2) Uani 1 1 d . . . . .
C110 C 0.1269(7) 0.0258(8) 0.24441(19) 0.040(2) Uani 1 1 d . . . . .
C111 C 0.0430(8) -0.0367(8) 0.2529(2) 0.048(3) Uani 1 1 d . . . . .
H111 H 0.024431 -0.030675 0.268185 0.058 Uiso 1 1 calc R U . . .
C112 C -0.0127(8) -0.1057(10) 0.2398(2) 0.056(3) Uani 1 1 d . . . . .
H112 H -0.066551 -0.149536 0.245990 0.068 Uiso 1 1 calc R U . . .
C113 C 0.0113(8) -0.1098(8) 0.2176(2) 0.051(3) Uani 1 1 d . . . . .
C114 C 0.0928(9) -0.0532(9) 0.2086(2) 0.055(3) Uani 1 1 d . . . . .
H114 H 0.109596 -0.058931 0.193224 0.066 Uiso 1 1 calc R U . . .
C115 C 0.1513(9) 0.0134(8) 0.22234(19) 0.050(3) Uani 1 1 d . . . . .
H115 H 0.209963 0.051295 0.216209 0.060 Uiso 1 1 calc R U . . .
N2 N 0.7021(8) 0.5516(8) 0.37217(15) 0.051(2) Uani 1 1 d . . . . .
N3 N 0.1940(9) 0.0419(9) 0.30071(17) 0.065(3) Uani 1 1 d . . . . .
F2 F 0.3960(6) 0.7226(6) 0.46478(12) 0.070(2) Uani 1 1 d . . . . .
F3 F -0.0466(6) -0.1745(6) 0.20402(15) 0.073(2) Uani 1 1 d . . . . .
P1 P 0.5352(2) 0.88085(18) 0.57801(4) 0.0332(5) Uani 1 1 d . . . . .
P2 P 0.6130(2) 0.88303(19) 0.62525(4) 0.0348(5) Uani 1 1 d . . . . .
P3 P 0.8407(2) 0.09613(19) 0.45427(4) 0.0329(5) Uani 1 1 d . . . . .
P4 P 0.92766(19) 0.0966(2) 0.40782(4) 0.0339(5) Uani 1 1 d . . . . .
P5 P 0.3882(2) 0.45614(19) 0.21376(4) 0.0319(5) Uani 1 1 d . . . . .
P6 P 0.43943(19) 0.48344(19) 0.26241(4) 0.0323(5) Uani 1 1 d . . . . .
S1 S 0.6861(2) 0.68190(18) 0.56843(4) 0.0385(5) Uani 1 1 d . . . . .
S2 S 0.7732(2) 0.6872(2) 0.61107(5) 0.0477(6) Uani 1 1 d . . . . .
S3 S 0.7087(3) 0.3087(2) 0.44065(5) 0.0517(7) Uani 1 1 d . . . . .
S4 S 0.79998(19) 0.31231(19) 0.39842(4) 0.0356(5) Uani 1 1 d . . . . .
S5 S 0.2517(2) 0.2465(2) 0.22770(4) 0.0390(5) Uani 1 1 d . . . . .
S6 S 0.30813(19) 0.26842(18) 0.27237(4) 0.0348(5) Uani 1 1 d . . . . .
Ni1 Ni 0.64934(13) 0.78706(12) 0.59616(3) 0.0331(3) Uani 1 1 d . . . . .
Ni2 Ni 0.82323(12) 0.20107(12) 0.42582(3) 0.0306(3) Uani 1 1 d . . . . .
Ni3 Ni 0.35124(12) 0.36594(12) 0.24375(2) 0.0306(3) Uani 1 1 d . . . . .
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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -3 37 0.0682
0 -1 38 0.0708
-5 6 12 0.1572
-5 6 -14 0.1470
1 0 -39 0.0550
8 1 6 0.0843
-2 8 5 0.1630
-5 -6 -8 0.1012
2 -8 -5 0.1414
-5 7 2 0.1539
5 6 8 0.1588
-4 -2 31 0.0857
-3 -4 31 0.0867
5 1 -30 0.0777
6 -2 -23 0.0949
-3 7 -15 0.1354
3 4 -31 0.1098
-1 -1 -38 0.0600
-8 3 -5 0.1363
6 0 28 0.0863
6 -2 23 0.0939
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
C2 C1 P2 107.6(6) . . ?
C2 C1 H1A 110.2 . . ?
P2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
P2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 P1 106.6(7) . . ?
C1 C2 H2A 110.4 . . ?
P1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
P1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C4 C3 C8 120.5(10) . . ?
C4 C3 P1 120.2(8) . . ?
C8 C3 P1 119.3(9) . . ?
C3 C4 C5 118.8(11) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 122.0(12) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 119.8(12) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 119.9(11) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 118.9(11) . . ?
C7 C8 H8 120.6 . . ?
C3 C8 H8 120.6 . . ?
C10 C9 C14 119.2(12) . . ?
C10 C9 P1 123.0(11) . . ?
C14 C9 P1 117.8(10) . . ?
C9 C10 C11 120.9(16) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.2(16) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.6(14) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.1(17) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C9 119.9(15) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C20 C15 C16 120.0(10) . . ?
C20 C15 P2 119.5(8) . . ?
C16 C15 P2 120.5(9) . . ?
C17 C16 C15 117.6(12) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C18 C17 C16 121.8(12) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 119.3(10) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.0(11) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C15 C20 C19 121.2(11) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C26 118.8(11) . . ?
C22 C21 P2 121.9(9) . . ?
C26 C21 P2 119.2(9) . . ?
C23 C22 C21 121.1(13) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 119.4(14) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 121.0(13) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 120.2(13) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.4(13) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
C28 C27 S2 130.3(9) . . ?
C28 C27 S1 123.7(9) . . ?
S2 C27 S1 105.9(6) . . ?
C30A C28 C27 136.7(19) . . ?
C30A C28 C29 107.2(18) . . ?
C27 C28 C29 115.9(10) . . ?
C27 C28 C30 122.4(12) . . ?
C29 C28 C30 121.7(12) . . ?
N1 C29 C28 177.2(13) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C28 115.9(10) . . ?
C35 C30 C28 124.1(10) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
F1 C33 C34 120.9(15) . . ?
F1 C33 C32 119.1(15) . . ?
C34 C33 C32 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C28 C30A C31A 126.5(19) . . ?
C28 C30A C35A 113.5(19) . . ?
C31A C30A C35A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
F1A C33A C34A 119.3(19) . . ?
F1A C33A C32A 120.7(19) . . ?
C34A C33A C32A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C30A C35A H35A 120.0 . . ?
C42 C41 P4 106.3(6) . . ?
C42 C41 H41A 110.5 . . ?
P4 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
P4 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C41 C42 P3 107.4(7) . . ?
C41 C42 H42A 110.2 . . ?
P3 C42 H42A 110.2 . . ?
C41 C42 H42B 110.2 . . ?
P3 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C44 C43 C48 119.3(9) . . ?
C44 C43 P3 116.9(7) . . ?
C48 C43 P3 123.7(8) . . ?
C43 C44 C45 120.2(10) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 120.1(11) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 118.8(10) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C48 C47 C46 121.3(10) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C43 120.2(10) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C54 C49 C50 119.7(10) . . ?
C54 C49 P3 118.1(8) . . ?
C50 C49 P3 122.2(9) . . ?
C51 C50 C49 120.1(12) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 119.4(12) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 122.1(12) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 H52 119.0 . . ?
C52 C53 C54 118.3(13) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 H53 120.8 . . ?
C49 C54 C53 120.4(12) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C60 C55 C56 118.0(11) . . ?
C60 C55 P4 118.9(8) . . ?
C56 C55 P4 122.9(9) . . ?
C57 C56 C55 119.9(12) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C58 C57 C56 121.3(11) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C59 121.1(13) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C58 C59 C60 118.3(13) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 H59 120.9 . . ?
C55 C60 C59 121.4(11) . . ?
C55 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C66 C61 C62 119.0(12) . . ?
C66 C61 P4 118.9(10) . . ?
C62 C61 P4 121.8(11) . . ?
C61 C62 C63 118.2(17) . . ?
C61 C62 H62 120.9 . . ?
C63 C62 H62 120.9 . . ?
C64 C63 C62 120.0(17) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 121.4(15) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C64 C65 C66 117.8(18) . . ?
C64 C65 H65 121.1 . . ?
C66 C65 H65 121.1 . . ?
C61 C66 C65 123.4(16) . . ?
C61 C66 H66 118.3 . . ?
C65 C66 H66 118.3 . . ?
C68 C67 S3 131.3(8) . . ?
C68 C67 S4 124.7(7) . . ?
S3 C67 S4 104.0(5) . . ?
C67 C68 C69 117.0(9) . . ?
C67 C68 C70 126.7(9) . . ?
C69 C68 C70 116.2(8) . . ?
N2 C69 C68 177.4(11) . . ?
C71 C70 C75 116.9(10) . . ?
C71 C70 C68 123.2(10) . . ?
C75 C70 C68 119.9(10) . . ?
C70 C71 C72 121.6(12) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C73 C72 C71 118.7(12) . . ?
C73 C72 H72 120.6 . . ?
C71 C72 H72 120.6 . . ?
C74 C73 C72 121.8(11) . . ?
C74 C73 F2 120.2(10) . . ?
C72 C73 F2 117.9(12) . . ?
C73 C74 C75 119.3(10) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C70 C75 C74 121.6(11) . . ?
C70 C75 H75 119.2 . . ?
C74 C75 H75 119.2 . . ?
C82 C81 P6 106.0(6) . . ?
C82 C81 H81A 110.5 . . ?
P6 C81 H81A 110.5 . . ?
C82 C81 H81B 110.5 . . ?
P6 C81 H81B 110.5 . . ?
H81A C81 H81B 108.7 . . ?
C81 C82 P5 111.0(7) . . ?
C81 C82 H82A 109.4 . . ?
P5 C82 H82A 109.4 . . ?
C81 C82 H82B 109.4 . . ?
P5 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
C88 C83 C84 118.7(10) . . ?
C88 C83 P5 122.6(8) . . ?
C84 C83 P5 117.9(8) . . ?
C85 C84 C83 121.0(11) . . ?
C85 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C84 C85 C86 119.6(11) . . ?
C84 C85 H85 120.2 . . ?
C86 C85 H85 120.2 . . ?
C85 C86 C87 119.4(11) . . ?
C85 C86 H86 120.3 . . ?
C87 C86 H86 120.3 . . ?
C88 C87 C86 120.9(11) . . ?
C88 C87 H87 119.6 . . ?
C86 C87 H87 119.6 . . ?
C83 C88 C87 120.3(10) . . ?
C83 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C90 C89 C94 117.3(11) . . ?
C90 C89 P5 121.9(10) . . ?
C94 C89 P5 120.7(8) . . ?
C89 C90 C91 121.1(15) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C92 C91 C90 119.6(15) . . ?
C92 C91 H91 120.2 . . ?
C90 C91 H91 120.2 . . ?
C91 C92 C93 122.0(13) . . ?
C91 C92 H92 119.0 . . ?
C93 C92 H92 119.0 . . ?
C92 C93 C94 118.3(13) . . ?
C92 C93 H93 120.8 . . ?
C94 C93 H93 120.8 . . ?
C89 C94 C93 121.6(12) . . ?
C89 C94 H94 119.2 . . ?
C93 C94 H94 119.2 . . ?
C100 C95 C96 118.0(11) . . ?
C100 C95 P6 118.6(8) . . ?
C96 C95 P6 123.2(9) . . ?
C97 C96 C95 121.1(13) . . ?
C97 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
C98 C97 C96 119.5(13) . . ?
C98 C97 H97 120.2 . . ?
C96 C97 H97 120.2 . . ?
C99 C98 C97 119.7(12) . . ?
C99 C98 H98 120.2 . . ?
C97 C98 H98 120.2 . . ?
C98 C99 C100 120.1(12) . . ?
C98 C99 H99 120.0 . . ?
C100 C99 H99 120.0 . . ?
C95 C100 C99 121.7(10) . . ?
C95 C100 H100 119.2 . . ?
C99 C100 H100 119.2 . . ?
C106 C101 C102 120.6(10) . . ?
C106 C101 P6 118.2(8) . . ?
C102 C101 P6 121.2(8) . . ?
C101 C102 C103 119.2(11) . . ?
C101 C102 H102 120.4 . . ?
C103 C102 H102 120.4 . . ?
C104 C103 C102 120.3(11) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C105 C104 C103 120.1(11) . . ?
C105 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
C104 C105 C106 119.7(12) . . ?
C104 C105 H105 120.1 . . ?
C106 C105 H105 120.1 . . ?
C101 C106 C105 120.0(11) . . ?
C101 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C108 C107 S5 129.0(8) . . ?
C108 C107 S6 126.0(7) . . ?
S5 C107 S6 105.0(5) . . ?
C107 C108 C109 115.0(9) . . ?
C107 C108 C110 128.0(9) . . ?
C109 C108 C110 117.0(9) . . ?
N3 C109 C108 177.4(12) . . ?
C115 C110 C111 116.6(10) . . ?
C115 C110 C108 123.6(9) . . ?
C111 C110 C108 119.8(10) . . ?
C112 C111 C110 122.3(12) . . ?
C112 C111 H111 118.9 . . ?
C110 C111 H111 118.9 . . ?
C113 C112 C111 118.2(11) . . ?
C113 C112 H112 120.9 . . ?
C111 C112 H112 120.9 . . ?
C114 C113 C112 121.9(11) . . ?
C114 C113 F3 118.7(12) . . ?
C112 C113 F3 119.3(11) . . ?
C113 C114 C115 118.9(12) . . ?
C113 C114 H114 120.5 . . ?
C115 C114 H114 120.5 . . ?
C110 C115 C114 121.8(11) . . ?
C110 C115 H115 119.1 . . ?
C114 C115 H115 119.1 . . ?
C2 P1 C9 106.3(5) . . ?
C2 P1 C3 103.8(5) . . ?
C9 P1 C3 105.2(5) . . ?
C2 P1 Ni1 107.9(3) . . ?
C9 P1 Ni1 121.9(3) . . ?
C3 P1 Ni1 110.3(4) . . ?
C21 P2 C15 106.2(5) . . ?
C21 P2 C1 103.0(5) . . ?
C15 P2 C1 106.7(5) . . ?
C21 P2 Ni1 118.3(4) . . ?
C15 P2 Ni1 113.6(4) . . ?
C1 P2 Ni1 107.9(3) . . ?
C43 P3 C49 105.4(4) . . ?
C43 P3 C42 104.6(4) . . ?
C49 P3 C42 106.1(5) . . ?
C43 P3 Ni2 116.8(3) . . ?
C49 P3 Ni2 114.5(3) . . ?
C42 P3 Ni2 108.5(3) . . ?
C61 P4 C55 108.7(5) . . ?
C61 P4 C41 104.8(5) . . ?
C55 P4 C41 103.7(5) . . ?
C61 P4 Ni2 121.4(4) . . ?
C55 P4 Ni2 109.4(3) . . ?
C41 P4 Ni2 107.2(4) . . ?
C89 P5 C83 105.8(5) . . ?
C89 P5 C82 106.8(5) . . ?
C83 P5 C82 102.1(5) . . ?
C89 P5 Ni3 115.7(4) . . ?
C83 P5 Ni3 117.0(3) . . ?
C82 P5 Ni3 108.2(3) . . ?
C101 P6 C95 109.4(5) . . ?
C101 P6 C81 102.6(4) . . ?
C95 P6 C81 105.3(5) . . ?
C101 P6 Ni3 122.2(3) . . ?
C95 P6 Ni3 108.1(4) . . ?
C81 P6 Ni3 107.8(3) . . ?
C27 S1 Ni1 86.9(4) . . ?
C27 S2 Ni1 87.2(4) . . ?
C67 S3 Ni2 89.3(3) . . ?
C67 S4 Ni2 87.7(3) . . ?
C107 S5 Ni3 88.1(3) . . ?
C107 S6 Ni3 87.9(3) . . ?
P1 Ni1 P2 87.34(11) . . ?
P1 Ni1 S1 95.56(11) . . ?
P2 Ni1 S1 176.24(12) . . ?
P1 Ni1 S2 173.72(13) . . ?
P2 Ni1 S2 98.49(12) . . ?
S1 Ni1 S2 78.72(11) . . ?
P4 Ni2 S3 173.88(13) . . ?
P4 Ni2 P3 87.10(11) . . ?
S3 Ni2 P3 97.80(11) . . ?
P4 Ni2 S4 96.14(11) . . ?
S3 Ni2 S4 78.97(11) . . ?
P3 Ni2 S4 176.75(12) . . ?
P6 Ni3 P5 87.23(11) . . ?
P6 Ni3 S6 96.60(11) . . ?
P5 Ni3 S6 176.17(12) . . ?
P6 Ni3 S5 174.44(12) . . ?
P5 Ni3 S5 97.25(11) . . ?
S6 Ni3 S5 78.92(10) . . ?
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
C1 C2 1.529(14) . ?
C1 P2 1.844(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P1 1.814(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.357(15) . ?
C3 C8 1.393(13) . ?
C3 P1 1.842(10) . ?
C4 C5 1.378(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.348(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.363(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(16) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.370(17) . ?
C9 C14 1.402(17) . ?
C9 P1 1.820(11) . ?
C10 C11 1.378(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.37(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.38(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(17) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.367(15) . ?
C15 C16 1.406(15) . ?
C15 P2 1.838(10) . ?
C16 C17 1.400(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(15) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.389(16) . ?
C21 C26 1.398(15) . ?
C21 P2 1.816(11) . ?
C22 C23 1.364(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.37(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(17) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.395(15) . ?
C27 S2 1.732(12) . ?
C27 S1 1.749(11) . ?
C28 C30A 1.36(2) . ?
C28 C29 1.401(18) . ?
C28 C30 1.60(2) . ?
C29 N1 1.162(17) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 F1 1.33(3) . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A F1A 1.35(4) . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C41 C42 1.538(12) . ?
C41 P4 1.817(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 P3 1.829(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.382(13) . ?
C43 C48 1.389(13) . ?
C43 P3 1.805(9) . ?
C44 C45 1.407(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(17) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(15) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.383(16) . ?
C49 C50 1.403(15) . ?
C49 P3 1.826(10) . ?
C50 C51 1.384(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.376(18) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.405(15) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.388(15) . ?
C55 C56 1.389(15) . ?
C55 P4 1.810(12) . ?
C56 C57 1.38(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.34(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.374(18) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(16) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.370(19) . ?
C61 C62 1.383(19) . ?
C61 P4 1.803(11) . ?
C62 C63 1.428(19) . ?
C62 H62 0.9500 . ?
C63 C64 1.39(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.35(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(18) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.343(13) . ?
C67 S3 1.744(9) . ?
C67 S4 1.779(9) . ?
C68 C69 1.433(13) . ?
C68 C70 1.492(13) . ?
C69 N2 1.144(13) . ?
C70 C71 1.367(16) . ?
C70 C75 1.375(14) . ?
C71 C72 1.395(16) . ?
C71 H71 0.9500 . ?
C72 C73 1.355(17) . ?
C72 H72 0.9500 . ?
C73 C74 1.324(17) . ?
C73 F2 1.377(12) . ?
C74 C75 1.395(15) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C81 C82 1.524(14) . ?
C81 P6 1.837(10) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 P5 1.845(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C88 1.381(14) . ?
C83 C84 1.403(14) . ?
C83 P5 1.807(10) . ?
C84 C85 1.382(15) . ?
C84 H84 0.9500 . ?
C85 C86 1.387(17) . ?
C85 H85 0.9500 . ?
C86 C87 1.390(17) . ?
C86 H86 0.9500 . ?
C87 C88 1.382(16) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.385(16) . ?
C89 C94 1.385(15) . ?
C89 P5 1.796(11) . ?
C90 C91 1.40(2) . ?
C90 H90 0.9500 . ?
C91 C92 1.34(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.37(2) . ?
C92 H92 0.9500 . ?
C93 C94 1.397(15) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C100 1.371(15) . ?
C95 C96 1.393(15) . ?
C95 P6 1.824(11) . ?
C96 C97 1.392(18) . ?
C96 H96 0.9500 . ?
C97 C98 1.39(2) . ?
C97 H97 0.9500 . ?
C98 C99 1.374(18) . ?
C98 H98 0.9500 . ?
C99 C100 1.385(15) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C106 1.347(15) . ?
C101 C102 1.387(14) . ?
C101 P6 1.820(10) . ?
C102 C103 1.400(15) . ?
C102 H102 0.9500 . ?
C103 C104 1.372(18) . ?
C103 H103 0.9500 . ?
C104 C105 1.364(17) . ?
C104 H104 0.9500 . ?
C105 C106 1.420(16) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.369(14) . ?
C107 S5 1.749(9) . ?
C107 S6 1.759(10) . ?
C108 C109 1.451(14) . ?
C108 C110 1.462(14) . ?
C109 N3 1.135(14) . ?
C110 C115 1.367(15) . ?
C110 C111 1.409(13) . ?
C111 C112 1.370(16) . ?
C111 H111 0.9500 . ?
C112 C113 1.364(18) . ?
C112 H112 0.9500 . ?
C113 C114 1.358(16) . ?
C113 F3 1.368(12) . ?
C114 C115 1.390(15) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
P1 Ni1 2.155(3) . ?
P2 Ni1 2.181(3) . ?
P3 Ni2 2.182(3) . ?
P4 Ni2 2.155(3) . ?
P5 Ni3 2.186(3) . ?
P6 Ni3 2.172(3) . ?
S1 Ni1 2.187(3) . ?
S2 Ni1 2.193(3) . ?
S3 Ni2 2.172(3) . ?
S4 Ni2 2.194(3) . ?
S5 Ni3 2.191(3) . ?
S6 Ni3 2.189(3) . ?
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
P2 C1 C2 P1 -50.0(8) . . . . ?
C8 C3 C4 C5 1.7(19) . . . . ?
P1 C3 C4 C5 -176.2(10) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
C5 C6 C7 C8 2(2) . . . . ?
C6 C7 C8 C3 0.4(18) . . . . ?
C4 C3 C8 C7 -2.3(17) . . . . ?
P1 C3 C8 C7 175.6(8) . . . . ?
C14 C9 C10 C11 0.4(18) . . . . ?
P1 C9 C10 C11 -179.6(10) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C12 C13 C14 C9 1.9(19) . . . . ?
C10 C9 C14 C13 -0.8(17) . . . . ?
P1 C9 C14 C13 179.2(9) . . . . ?
C20 C15 C16 C17 -0.7(18) . . . . ?
P2 C15 C16 C17 -179.2(10) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C16 C15 C20 C19 1.0(18) . . . . ?
P2 C15 C20 C19 179.6(9) . . . . ?
C18 C19 C20 C15 0.3(19) . . . . ?
C26 C21 C22 C23 3(2) . . . . ?
P2 C21 C22 C23 -172.9(12) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C21 2(2) . . . . ?
C22 C21 C26 C25 -3.5(18) . . . . ?
P2 C21 C26 C25 172.3(10) . . . . ?
S2 C27 C28 C30A -6(3) . . . . ?
S1 C27 C28 C30A 178(2) . . . . ?
S2 C27 C28 C29 -179.9(9) . . . . ?
S1 C27 C28 C29 4.1(14) . . . . ?
S2 C27 C28 C30 -2.8(17) . . . . ?
S1 C27 C28 C30 -178.7(10) . . . . ?
C27 C28 C30 C31 -161.3(10) . . . . ?
C29 C28 C30 C31 15.7(16) . . . . ?
C27 C28 C30 C35 20.8(17) . . . . ?
C29 C28 C30 C35 -162.2(11) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C28 C30 C31 C32 -178.0(14) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 F1 -178(2) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
F1 C33 C34 C35 178(2) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C28 C30 C35 C34 177.8(15) . . . . ?
C27 C28 C30A C31A -156.5(16) . . . . ?
C29 C28 C30A C31A 18(2) . . . . ?
C27 C28 C30A C35A 22(3) . . . . ?
C29 C28 C30A C35A -163.5(14) . . . . ?
C28 C30A C31A C32A 179(3) . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A F1A 178(3) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
F1A C33A C34A C35A -178(3) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C30A 0.0 . . . . ?
C28 C30A C35A C34A -179(2) . . . . ?
C31A C30A C35A C34A 0.0 . . . . ?
P4 C41 C42 P3 -50.3(8) . . . . ?
C48 C43 C44 C45 -2.2(15) . . . . ?
P3 C43 C44 C45 176.9(8) . . . . ?
C43 C44 C45 C46 1.3(16) . . . . ?
C44 C45 C46 C47 0.6(17) . . . . ?
C45 C46 C47 C48 -1.8(18) . . . . ?
C46 C47 C48 C43 1.0(18) . . . . ?
C44 C43 C48 C47 1.0(15) . . . . ?
P3 C43 C48 C47 -178.0(8) . . . . ?
C54 C49 C50 C51 -0.1(17) . . . . ?
P3 C49 C50 C51 177.8(9) . . . . ?
C49 C50 C51 C52 1.2(18) . . . . ?
C50 C51 C52 C53 -1.8(19) . . . . ?
C51 C52 C53 C54 1.3(19) . . . . ?
C50 C49 C54 C53 -0.4(17) . . . . ?
P3 C49 C54 C53 -178.3(9) . . . . ?
C52 C53 C54 C49 -0.2(18) . . . . ?
C60 C55 C56 C57 -1.2(17) . . . . ?
P4 C55 C56 C57 173.2(10) . . . . ?
C55 C56 C57 C58 0(2) . . . . ?
C56 C57 C58 C59 1(2) . . . . ?
C57 C58 C59 C60 0(2) . . . . ?
C56 C55 C60 C59 2.1(16) . . . . ?
P4 C55 C60 C59 -172.5(8) . . . . ?
C58 C59 C60 C55 -1.3(17) . . . . ?
C66 C61 C62 C63 -3(2) . . . . ?
P4 C61 C62 C63 -177.3(12) . . . . ?
C61 C62 C63 C64 0(3) . . . . ?
C62 C63 C64 C65 2(3) . . . . ?
C63 C64 C65 C66 -2(3) . . . . ?
C62 C61 C66 C65 4(2) . . . . ?
P4 C61 C66 C65 177.9(11) . . . . ?
C64 C65 C66 C61 -1(2) . . . . ?
S3 C67 C68 C69 177.6(8) . . . . ?
S4 C67 C68 C69 1.7(13) . . . . ?
S3 C67 C68 C70 -1.1(16) . . . . ?
S4 C67 C68 C70 -177.1(8) . . . . ?
C67 C68 C70 C71 11.5(18) . . . . ?
C69 C68 C70 C71 -167.2(11) . . . . ?
C67 C68 C70 C75 -170.1(11) . . . . ?
C69 C68 C70 C75 11.1(15) . . . . ?
C75 C70 C71 C72 2(2) . . . . ?
C68 C70 C71 C72 179.9(12) . . . . ?
C70 C71 C72 C73 -3(2) . . . . ?
C71 C72 C73 C74 4(2) . . . . ?
C71 C72 C73 F2 -179.2(12) . . . . ?
C72 C73 C74 C75 -3(2) . . . . ?
F2 C73 C74 C75 179.9(11) . . . . ?
C71 C70 C75 C74 -0.8(18) . . . . ?
C68 C70 C75 C74 -179.3(11) . . . . ?
C73 C74 C75 C70 1.7(19) . . . . ?
P6 C81 C82 P5 -45.2(8) . . . . ?
C88 C83 C84 C85 0.2(17) . . . . ?
P5 C83 C84 C85 170.8(10) . . . . ?
C83 C84 C85 C86 -2.7(19) . . . . ?
C84 C85 C86 C87 3(2) . . . . ?
C85 C86 C87 C88 -2(2) . . . . ?
C84 C83 C88 C87 1.5(18) . . . . ?
P5 C83 C88 C87 -168.6(10) . . . . ?
C86 C87 C88 C83 -1(2) . . . . ?
C94 C89 C90 C91 0(2) . . . . ?
P5 C89 C90 C91 175.8(14) . . . . ?
C89 C90 C91 C92 1(3) . . . . ?
C90 C91 C92 C93 -2(3) . . . . ?
C91 C92 C93 C94 2(2) . . . . ?
C90 C89 C94 C93 0.4(17) . . . . ?
P5 C89 C94 C93 -175.9(9) . . . . ?
C92 C93 C94 C89 -1.1(18) . . . . ?
C100 C95 C96 C97 -1(2) . . . . ?
P6 C95 C96 C97 173.2(12) . . . . ?
C95 C96 C97 C98 1(3) . . . . ?
C96 C97 C98 C99 0(3) . . . . ?
C97 C98 C99 C100 -1(2) . . . . ?
C96 C95 C100 C99 0.7(17) . . . . ?
P6 C95 C100 C99 -174.1(9) . . . . ?
C98 C99 C100 C95 0.5(18) . . . . ?
C106 C101 C102 C103 3.2(18) . . . . ?
P6 C101 C102 C103 -175.6(9) . . . . ?
C101 C102 C103 C104 -3.0(18) . . . . ?
C102 C103 C104 C105 2.2(19) . . . . ?
C103 C104 C105 C106 -2(2) . . . . ?
C102 C101 C106 C105 -2.6(19) . . . . ?
P6 C101 C106 C105 176.2(10) . . . . ?
C104 C105 C106 C101 2(2) . . . . ?
S5 C107 C108 C109 178.3(7) . . . . ?
S6 C107 C108 C109 0.2(12) . . . . ?
S5 C107 C108 C110 0.1(15) . . . . ?
S6 C107 C108 C110 -178.0(7) . . . . ?
C107 C108 C110 C115 28.0(16) . . . . ?
C109 C108 C110 C115 -150.2(11) . . . . ?
C107 C108 C110 C111 -153.7(10) . . . . ?
C109 C108 C110 C111 28.1(13) . . . . ?
C115 C110 C111 C112 -0.7(16) . . . . ?
C108 C110 C111 C112 -179.2(10) . . . . ?
C110 C111 C112 C113 -3.1(17) . . . . ?
C111 C112 C113 C114 4.5(17) . . . . ?
C111 C112 C113 F3 -176.9(10) . . . . ?
C112 C113 C114 C115 -2.0(19) . . . . ?
F3 C113 C114 C115 179.4(11) . . . . ?
C111 C110 C115 C114 3.4(17) . . . . ?
C108 C110 C115 C114 -178.3(11) . . . . ?
C113 C114 C115 C110 -2.1(19) . . . . ?
C1 C2 P1 C9 177.8(7) . . . . ?
C1 C2 P1 C3 -71.5(7) . . . . ?
C1 C2 P1 Ni1 45.5(7) . . . . ?
C10 C9 P1 C2 -17.9(11) . . . . ?
C14 C9 P1 C2 162.1(8) . . . . ?
C10 C9 P1 C3 -127.6(10) . . . . ?
C14 C9 P1 C3 52.4(9) . . . . ?
C10 C9 P1 Ni1 106.1(9) . . . . ?
C14 C9 P1 Ni1 -73.9(9) . . . . ?
C4 C3 P1 C2 125.2(10) . . . . ?
C8 C3 P1 C2 -52.7(9) . . . . ?
C4 C3 P1 C9 -123.4(10) . . . . ?
C8 C3 P1 C9 58.7(9) . . . . ?
C4 C3 P1 Ni1 9.8(11) . . . . ?
C8 C3 P1 Ni1 -168.1(7) . . . . ?
C22 C21 P2 C15 -34.9(11) . . . . ?
C26 C21 P2 C15 149.4(9) . . . . ?
C22 C21 P2 C1 77.1(11) . . . . ?
C26 C21 P2 C1 -98.6(10) . . . . ?
C22 C21 P2 Ni1 -164.0(9) . . . . ?
C26 C21 P2 Ni1 20.3(10) . . . . ?
C20 C15 P2 C21 -84.1(10) . . . . ?
C16 C15 P2 C21 94.5(10) . . . . ?
C20 C15 P2 C1 166.5(9) . . . . ?
C16 C15 P2 C1 -14.9(11) . . . . ?
C20 C15 P2 Ni1 47.7(10) . . . . ?
C16 C15 P2 Ni1 -133.7(9) . . . . ?
C2 C1 P2 C21 161.0(7) . . . . ?
C2 C1 P2 C15 -87.4(8) . . . . ?
C2 C1 P2 Ni1 35.1(7) . . . . ?
C44 C43 P3 C49 167.8(8) . . . . ?
C48 C43 P3 C49 -13.2(10) . . . . ?
C44 C43 P3 C42 -80.6(8) . . . . ?
C48 C43 P3 C42 98.5(9) . . . . ?
C44 C43 P3 Ni2 39.3(8) . . . . ?
C48 C43 P3 Ni2 -141.6(8) . . . . ?
C54 C49 P3 C43 -67.5(9) . . . . ?
C50 C49 P3 C43 114.6(9) . . . . ?
C54 C49 P3 C42 -178.0(8) . . . . ?
C50 C49 P3 C42 4.1(10) . . . . ?
C54 C49 P3 Ni2 62.3(9) . . . . ?
C50 C49 P3 Ni2 -115.6(8) . . . . ?
C41 C42 P3 C43 158.8(6) . . . . ?
C41 C42 P3 C49 -90.0(7) . . . . ?
C41 C42 P3 Ni2 33.6(7) . . . . ?
C66 C61 P4 C55 -178.6(9) . . . . ?
C62 C61 P4 C55 -4.8(12) . . . . ?
C66 C61 P4 C41 -68.2(11) . . . . ?
C62 C61 P4 C41 105.6(12) . . . . ?
C66 C61 P4 Ni2 53.2(10) . . . . ?
C62 C61 P4 Ni2 -133.0(11) . . . . ?
C60 C55 P4 C61 -115.6(8) . . . . ?
C56 C55 P4 C61 70.1(10) . . . . ?
C60 C55 P4 C41 133.2(8) . . . . ?
C56 C55 P4 C41 -41.1(10) . . . . ?
C60 C55 P4 Ni2 19.1(9) . . . . ?
C56 C55 P4 Ni2 -155.3(9) . . . . ?
C42 C41 P4 C61 177.7(8) . . . . ?
C42 C41 P4 C55 -68.3(8) . . . . ?
C42 C41 P4 Ni2 47.4(8) . . . . ?
C90 C89 P5 C83 121.4(11) . . . . ?
C94 C89 P5 C83 -62.5(9) . . . . ?
C90 C89 P5 C82 13.2(12) . . . . ?
C94 C89 P5 C82 -170.7(8) . . . . ?
C90 C89 P5 Ni3 -107.3(11) . . . . ?
C94 C89 P5 Ni3 68.9(9) . . . . ?
C88 C83 P5 C89 -24.4(11) . . . . ?
C84 C83 P5 C89 165.4(9) . . . . ?
C88 C83 P5 C82 87.1(10) . . . . ?
C84 C83 P5 C82 -83.1(9) . . . . ?
C88 C83 P5 Ni3 -155.0(8) . . . . ?
C84 C83 P5 Ni3 34.8(9) . . . . ?
C81 C82 P5 C89 -97.9(8) . . . . ?
C81 C82 P5 C83 151.3(7) . . . . ?
C81 C82 P5 Ni3 27.3(8) . . . . ?
C106 C101 P6 C95 149.8(10) . . . . ?
C102 C101 P6 C95 -31.4(10) . . . . ?
C106 C101 P6 C81 -98.7(10) . . . . ?
C102 C101 P6 C81 80.1(9) . . . . ?
C106 C101 P6 Ni3 22.1(11) . . . . ?
C102 C101 P6 Ni3 -159.1(8) . . . . ?
C100 C95 P6 C101 -97.4(9) . . . . ?
C96 C95 P6 C101 88.1(11) . . . . ?
C100 C95 P6 C81 152.9(8) . . . . ?
C96 C95 P6 C81 -21.6(11) . . . . ?
C100 C95 P6 Ni3 37.9(9) . . . . ?
C96 C95 P6 Ni3 -136.7(10) . . . . ?
C82 C81 P6 C101 175.7(7) . . . . ?
C82 C81 P6 C95 -69.8(7) . . . . ?
C82 C81 P6 Ni3 45.4(7) . . . . ?
C28 C27 S1 Ni1 167.1(9) . . . . ?
S2 C27 S1 Ni1 -9.7(4) . . . . ?
C28 C27 S2 Ni1 -166.8(10) . . . . ?
S1 C27 S2 Ni1 9.7(4) . . . . ?
C68 C67 S3 Ni2 -175.5(10) . . . . ?
S4 C67 S3 Ni2 1.1(4) . . . . ?
C68 C67 S4 Ni2 175.8(9) . . . . ?
S3 C67 S4 Ni2 -1.1(4) . . . . ?
C108 C107 S5 Ni3 -177.1(8) . . . . ?
S6 C107 S5 Ni3 1.3(4) . . . . ?
C108 C107 S6 Ni3 177.2(8) . . . . ?
S5 C107 S6 Ni3 -1.3(4) . . . . ?
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
1.1061 -2.5952 36.5633 0.8398 0.4564 -0.2939
-0.0245 -1.3136 38.4125 0.8752 0.4764 -0.0841
-5.2306 5.8221 11.6163 0.2335 0.1304 0.9636
-4.6669 6.0548 -14.2406 -0.3524 -0.1888 0.9166
0.9309 0.2419 -38.6300 -0.8748 -0.4767 -0.0870
7.9210 0.9742 6.2244 -0.3185 0.7702 -0.5526
-1.5521 8.0785 5.2252 -0.1966 0.4666 0.8623
-5.4463 -5.8854 -8.3446 0.3824 -0.9191 -0.0956
2.0923 -7.9609 -4.7609 0.1733 -0.4102 -0.8954
-4.9029 6.5883 1.7519 -0.0281 0.0603 0.9978
5.2066 6.1100 8.3543 -0.3807 0.9147 0.1355
-4.2166 -2.4014 31.1773 0.9879 -0.0251 0.1532
-3.1580 -3.7165 31.2493 0.9983 -0.0247 -0.0522
5.1763 0.8349 -29.5705 -0.9280 0.0243 -0.3719
6.2141 -2.0663 -22.8604 -0.7005 0.0196 -0.7134
-2.7880 7.0905 -15.1284 -0.5163 0.0102 0.8563
3.0511 3.8326 -31.1879 -0.9971 0.0246 0.0715
-1.3770 -0.9814 -38.0926 -0.6874 -0.7262 -0.0090
-7.5944 2.6001 -5.1962 0.1528 -0.5035 0.8504
5.5090 0.3046 28.4764 0.3063 0.8650 -0.3975
6.2951 -1.8932 22.7375 0.2501 0.7033 -0.6654
