#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:06:29 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060665.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_7060665
loop_
_publ_author_name
'Rahimi, Naser'
'Zargarian, Davit'
_publ_section_title
;
 Cationic tetra- and pentacoordinate complexes of nickel based on POCN-
 and POCOP-type pincer ligands: synthesis, characterization, and ligand
 exchange studies
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15063
_journal_page_last               15073
_journal_paper_doi               10.1039/D1NJ01355F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C30 H39 N2 Ni O2 P2, F6 Sb'
_chemical_formula_sum            'C30 H39 F6 N2 Ni O2 P2 Sb'
_chemical_formula_weight         816.03
_chemical_name_systematic        POCOP-Ni-phen
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-19 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                104.063(2)
_cell_angle_beta                 100.134(2)
_cell_angle_gamma                90.206(2)
_cell_formula_units_Z            4
_cell_length_a                   12.6698(6)
_cell_length_b                   13.6736(6)
_cell_length_c                   20.1046(9)
_cell_measurement_reflns_used    5436
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.975
_cell_measurement_theta_min      2.304
_cell_volume                     3321.9(3)
_computing_cell_refinement
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22257
_diffrn_reflns_point_group_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.325
_diffrn_reflns_theta_min         2.304
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_exptl_absorpt_coefficient_mu    8.632
_exptl_absorpt_correction_T_max  0.190058
_exptl_absorpt_correction_T_min  0.071111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 266080 reflections, Rint = 0.0862
 (227847 with I > 3sig(I), Rint = 0.0852)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.753572
_exptl_transmission_factor_min   0.581089
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.0024(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1618
_refine_ls_number_reflns         22257
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0321
_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)+(0.0745P)²+0.5845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.738
_reflns_Friedel_fraction_max     0.731
_reflns_number_gt                22086
_reflns_number_total             22257
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01355f2.cif
_cod_data_source_block           2d-naser6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060661--7060668.cif.
;
_cod_database_code               7060665
_shelx_shelxl_version_number     2017/1
_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   0.510
_shelx_estimated_absorpt_t_min   0.253
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.58965
 0.41035
2.a Ternary CH refined with riding coordinates:
 C3A(H3A), C6A(H6A), C15A(H15A), C18A(H18A), C3B(H3B), C6B(H6B), C15B(H15B),
 C18B(H18B), C3C(H3C), C6C(H6C), C15C(H15C), C18C(H18C), C3D(H3D), C6D(H6D),
 C15D(H15D), C18D(H18D)
2.b Aromatic/amide H refined with riding coordinates:
 C8A(H8A), C9A(H9A), C10A(H10A), C19A(H19A), C20A(H20A), C21A(H21A),
 C23A(H23A), C24A(H24A), C26A(H26A), C27A(H27A), C28A(H28A), C8B(H8B), C9B(H9B),
  C10B(H10B), C19B(H19B), C20B(H20B), C21B(H21B), C23B(H23B), C24B(H24B),
 C26B(H26B), C27B(H27B), C28B(H28B), C8C(H8C), C9C(H9C), C10C(H10C), C19C(H19C),
  C20C(H20C), C21C(H21C), C23C(H23C), C24C(H24C), C26C(H26C), C27C(H27C),
 C28C(H28C), C8D(H8D), C9D(H9D), C10D(H10D), C19D(H19D), C20D(H20D), C21D(H21D),
  C23D(H23D), C24D(H24D), C26D(H26D), C27D(H27D), C28D(H28D)
2.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,
 H5AC), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C16A(H16A,H16B,H16C),
 C17A(H17A,H17B,H17C), C1B(H1BA,H1BB,H1BC), C2B(H2BA,H2BB,H2BC), C4B(H4BA,H4BB,
 H4BC), C5B(H5BA,H5BB,H5BC), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F),
 C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C1C(H1CA,H1CB,H1CC), C2C(H2CA,H2CB,
 H2CC), C4C(H4CA,H4CB,H4CC), C5C(H5CA,H5CB,H5CC), C13C(H13G,H13H,H13I),
 C14C(H14G,H14H,H14I), C16C(H16G,H16H,H16I), C17C(H17G,H17H,H17I), C1D(H1DA,
 H1DB,H1DC), C2D(H2DA,H2DB,H2DC), C4D(H4DA,H4DB,H4DC), C5D(H5DA,H5DB,H5DC),
 C13D(H13J,H13K,H13L), C14D(H14J,H14K,H14L), C16D(H16J,H16K,H16L), C17D(H17J,
 H17K,H17L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ni1A Ni 0.01528(8) 0.75873(6) 1.00196(4) 0.0307(2) Uani 1 1 d . . . . .
P1A P -0.05011(14) 0.61325(10) 0.93526(7) 0.0385(3) Uani 1 1 d . . . . .
P2A P 0.04675(11) 0.87568(10) 1.10276(7) 0.0306(3) Uani 1 1 d . . . . .
O1A O -0.0326(4) 0.5307(3) 0.9840(2) 0.0460(11) Uani 1 1 d . . . . .
O2A O 0.1354(3) 0.8216(3) 1.1513(2) 0.0353(8) Uani 1 1 d . . . . .
N1A N 0.1714(4) 0.7853(3) 0.9766(2) 0.0303(9) Uani 1 1 d . . . . .
N2A N -0.0281(4) 0.8388(3) 0.9338(2) 0.0307(9) Uani 1 1 d . . . . .
C1A C -0.0145(7) 0.5997(6) 0.8003(3) 0.0565(18) Uani 1 1 d . . . . .
H1AA H 0.026328 0.664554 0.812772 0.085 Uiso 1 1 calc GR . . . .
H1AB H -0.091415 0.610926 0.790708 0.085 Uiso 1 1 calc GR . . . .
H1AC H 0.006256 0.556233 0.758578 0.085 Uiso 1 1 calc GR . . . .
C2A C 0.1300(7) 0.5370(5) 0.8819(4) 0.0575(18) Uani 1 1 d . . . . .
H2AA H 0.143465 0.508536 0.922665 0.086 Uiso 1 1 calc GR . . . .
H2AB H 0.167522 0.603455 0.893241 0.086 Uiso 1 1 calc GR . . . .
H2AC H 0.156312 0.492071 0.842970 0.086 Uiso 1 1 calc GR . . . .
C3A C 0.0098(7) 0.5481(5) 0.8612(3) 0.0495(16) Uani 1 1 d . . . . .
H3A H -0.024632 0.478441 0.844245 0.059 Uiso 1 1 calc R . . . .
C4A C -0.2382(8) 0.4959(6) 0.8605(5) 0.072(3) Uani 1 1 d . . . . .
H4AA H -0.220904 0.448113 0.889697 0.107 Uiso 1 1 calc GR . . . .
H4AB H -0.204952 0.475828 0.819095 0.107 Uiso 1 1 calc GR . . . .
H4AC H -0.316232 0.495882 0.846220 0.107 Uiso 1 1 calc GR . . . .
C5A C -0.2562(6) 0.6447(8) 0.9618(5) 0.069(2) Uani 1 1 d . . . . .
H5AA H -0.224333 0.711041 0.988534 0.104 Uiso 1 1 calc GR . . . .
H5AB H -0.251983 0.598543 0.992509 0.104 Uiso 1 1 calc GR . . . .
H5AC H -0.331609 0.651216 0.942165 0.104 Uiso 1 1 calc GR . . . .
C6A C -0.1949(6) 0.6027(5) 0.9024(4) 0.0519(17) Uani 1 1 d . . . . .
H6A H -0.208977 0.647410 0.869515 0.062 Uiso 1 1 calc R . . . .
C7A C 0.0304(5) 0.5728(4) 1.0482(3) 0.0363(12) Uani 1 1 d . . . . .
C8A C 0.0666(5) 0.5123(4) 1.0929(3) 0.0375(12) Uani 1 1 d . . . . .
H8A H 0.048870 0.441873 1.079638 0.045 Uiso 1 1 calc R . . . .
C9A C 0.1296(5) 0.5564(4) 1.1576(3) 0.0384(12) Uani 1 1 d . . . . .
H9A H 0.155447 0.515633 1.188560 0.046 Uiso 1 1 calc R . . . .
C10A C 0.1548(5) 0.6600(4) 1.1773(3) 0.0370(12) Uani 1 1 d . . . . .
H10A H 0.197735 0.690389 1.221337 0.044 Uiso 1 1 calc R . . . .
C11A C 0.1160(5) 0.7172(4) 1.1314(3) 0.0327(11) Uani 1 1 d . . . . .
C12A C 0.0550(5) 0.6765(4) 1.0655(3) 0.0320(11) Uani 1 1 d . . . . .
C13A C 0.2334(5) 0.9952(4) 1.1098(3) 0.0412(13) Uani 1 1 d . . . . .
H13A H 0.237729 0.968102 1.060598 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.270123 0.951165 1.137455 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.267861 1.063121 1.126234 0.062 Uiso 1 1 calc GR . . . .
C14A C 0.0533(6) 1.0623(4) 1.0715(3) 0.0427(13) Uani 1 1 d . . . . .
H14A H -0.021905 1.063007 1.077308 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.057362 1.032025 1.022644 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.084383 1.131534 1.085122 0.064 Uiso 1 1 calc GR . . . .
C15A C 0.1162(5) 0.9999(4) 1.1178(3) 0.0345(11) Uani 1 1 d . . . . .
H15A H 0.115120 1.036361 1.167277 0.041 Uiso 1 1 calc R . . . .
C16A C -0.0088(7) 0.9374(5) 1.2350(3) 0.0504(16) Uani 1 1 d . . . . .
H16A H 0.042649 0.995000 1.244473 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.028253 0.880149 1.247997 0.076 Uiso 1 1 calc GR . . . .
H16C H -0.065695 0.956012 1.262415 0.076 Uiso 1 1 calc GR . . . .
C17A C -0.1440(5) 0.8225(5) 1.1410(3) 0.0432(13) Uani 1 1 d . . . . .
H17A H -0.109824 0.760076 1.146485 0.065 Uiso 1 1 calc GR . . . .
H17B H -0.182477 0.812884 1.092948 0.065 Uiso 1 1 calc GR . . . .
H17C H -0.194683 0.839857 1.173182 0.065 Uiso 1 1 calc GR . . . .
C18A C -0.0581(5) 0.9079(4) 1.1572(3) 0.0388(12) Uani 1 1 d . . . . .
H18A H -0.094210 0.968127 1.145510 0.047 Uiso 1 1 calc R . . . .
C19A C -0.1263(5) 0.8670(4) 0.9136(3) 0.0340(11) Uani 1 1 d . . . . .
H19A H -0.182936 0.847690 0.933788 0.041 Uiso 1 1 calc R . . . .
C20A C -0.1504(5) 0.9241(4) 0.8639(3) 0.0362(11) Uani 1 1 d . . . . .
H20A H -0.221815 0.942872 0.851103 0.043 Uiso 1 1 calc R . . . .
C21A C -0.0696(5) 0.9524(4) 0.8340(3) 0.0360(12) Uani 1 1 d . . . . .
H21A H -0.084546 0.991085 0.800353 0.043 Uiso 1 1 calc R . . . .
C22A C 0.0340(5) 0.9239(4) 0.8534(3) 0.0326(11) Uani 1 1 d . . . . .
C23A C 0.1246(5) 0.9494(4) 0.8244(3) 0.0352(12) Uani 1 1 d . . . . .
H23A H 0.113048 0.985406 0.789071 0.042 Uiso 1 1 calc R . . . .
C24A C 0.2247(5) 0.9232(4) 0.8465(3) 0.0368(12) Uani 1 1 d . . . . .
H24A H 0.282297 0.941432 0.826715 0.044 Uiso 1 1 calc R . . . .
C25A C 0.2456(5) 0.8682(4) 0.8996(3) 0.0335(11) Uani 1 1 d . . . . .
C26A C 0.3490(5) 0.8450(4) 0.9284(3) 0.0348(11) Uani 1 1 d . . . . .
H26A H 0.409993 0.865343 0.912668 0.042 Uiso 1 1 calc R . . . .
C27A C 0.3612(5) 0.7927(4) 0.9792(3) 0.0359(11) Uani 1 1 d . . . . .
H27A H 0.430651 0.776430 0.999012 0.043 Uiso 1 1 calc R . . . .
C28A C 0.2695(5) 0.7636(4) 1.0018(3) 0.0344(11) Uani 1 1 d . . . . .
H28A H 0.278585 0.726694 1.036634 0.041 Uiso 1 1 calc R . . . .
C29A C 0.1596(5) 0.8392(4) 0.9270(3) 0.0302(10) Uani 1 1 d . . . . .
C30A C 0.0531(5) 0.8673(4) 0.9038(3) 0.0298(10) Uani 1 1 d . . . . .
Ni1B Ni 0.03192(7) 0.68822(6) 0.49273(4) 0.02720(18) Uani 1 1 d . . . . .
P1B P 0.12921(12) 0.68885(10) 0.59461(6) 0.0310(3) Uani 1 1 d . . . . .
P2B P -0.10677(11) 0.64114(9) 0.40796(6) 0.0284(2) Uani 1 1 d . . . . .
O1B O 0.0507(4) 0.7290(3) 0.65201(19) 0.0369(8) Uani 1 1 d . . . . .
O2B O -0.2127(3) 0.6765(3) 0.44405(19) 0.0334(8) Uani 1 1 d . . . . .
N1B N 0.0569(4) 0.8427(3) 0.4904(2) 0.0283(9) Uani 1 1 d . . . . .
N2B N 0.1421(4) 0.6712(3) 0.4343(2) 0.0284(9) Uani 1 1 d . . . . .
C1B C 0.2230(7) 0.8864(5) 0.6433(4) 0.0556(19) Uani 1 1 d . . . . .
H1BA H 0.159778 0.899278 0.665506 0.083 Uiso 1 1 calc GR . . . .
H1BB H 0.208660 0.903364 0.597998 0.083 Uiso 1 1 calc GR . . . .
H1BC H 0.284631 0.928024 0.673146 0.083 Uiso 1 1 calc GR . . . .
C2B C 0.3357(6) 0.7466(7) 0.5889(4) 0.0549(17) Uani 1 1 d . . . . .
H2BA H 0.310104 0.754934 0.541749 0.082 Uiso 1 1 calc GR . . . .
H2BB H 0.353269 0.676238 0.586338 0.082 Uiso 1 1 calc GR . . . .
H2BC H 0.399881 0.790798 0.610569 0.082 Uiso 1 1 calc GR . . . .
C3B C 0.2478(5) 0.7746(4) 0.6326(3) 0.0404(13) Uani 1 1 d . . . . .
H3B H 0.275935 0.763411 0.679750 0.048 Uiso 1 1 calc R . . . .
C4B C 0.2348(6) 0.5762(5) 0.6864(4) 0.0518(17) Uani 1 1 d . . . . .
H4BA H 0.196143 0.616070 0.721082 0.078 Uiso 1 1 calc GR . . . .
H4BB H 0.305010 0.609636 0.690508 0.078 Uiso 1 1 calc GR . . . .
H4BC H 0.244776 0.508716 0.694509 0.078 Uiso 1 1 calc GR . . . .
C5B C 0.0696(6) 0.4986(5) 0.6012(3) 0.0462(15) Uani 1 1 d . . . . .
H5BA H 0.035628 0.482879 0.551876 0.069 Uiso 1 1 calc GR . . . .
H5BB H 0.019065 0.532901 0.629781 0.069 Uiso 1 1 calc GR . . . .
H5BC H 0.089688 0.435907 0.614531 0.069 Uiso 1 1 calc GR . . . .
C6B C 0.1695(6) 0.5670(4) 0.6127(3) 0.0394(12) Uani 1 1 d . . . . .
H6B H 0.214898 0.534639 0.578276 0.047 Uiso 1 1 calc R . . . .
C7B C -0.0565(5) 0.7278(4) 0.6195(3) 0.0335(11) Uani 1 1 d . . . . .
C8B C -0.1346(6) 0.7503(4) 0.6607(3) 0.0402(13) Uani 1 1 d . . . . .
H8B H -0.116354 0.766413 0.710108 0.048 Uiso 1 1 calc R . . . .
C9B C -0.2416(6) 0.7482(4) 0.6266(3) 0.0408(13) Uani 1 1 d . . . . .
H9B H -0.296704 0.763717 0.653488 0.049 Uiso 1 1 calc R . . . .
C10B C -0.2680(5) 0.7242(4) 0.5549(3) 0.0363(11) Uani 1 1 d . . . . .
H10B H -0.340587 0.722520 0.532169 0.044 Uiso 1 1 calc R . . . .
C11B C -0.1863(5) 0.7024(4) 0.5163(3) 0.0317(10) Uani 1 1 d . . . . .
C12B C -0.0787(4) 0.7042(4) 0.5469(3) 0.0296(10) Uani 1 1 d . . . . .
C13B C -0.1409(6) 0.8081(5) 0.3492(3) 0.0429(13) Uani 1 1 d . . . . .
H13D H -0.068805 0.839665 0.368088 0.064 Uiso 1 1 calc GR . . . .
H13E H -0.186969 0.828478 0.384133 0.064 Uiso 1 1 calc GR . . . .
H13F H -0.171144 0.829869 0.307125 0.064 Uiso 1 1 calc GR . . . .
C14B C -0.0532(5) 0.6566(5) 0.2830(3) 0.0411(13) Uani 1 1 d . . . . .
H14D H -0.043913 0.584275 0.278295 0.062 Uiso 1 1 calc GR . . . .
H14E H 0.015875 0.693794 0.303103 0.062 Uiso 1 1 calc GR . . . .
H14F H -0.079724 0.668572 0.236973 0.062 Uiso 1 1 calc GR . . . .
C15B C -0.1345(5) 0.6929(4) 0.3310(3) 0.0355(12) Uani 1 1 d . . . . .
H15B H -0.206636 0.664141 0.304406 0.043 Uiso 1 1 calc R . . . .
C16B C -0.2400(6) 0.4806(5) 0.3157(3) 0.0451(14) Uani 1 1 d . . . . .
H16D H -0.229175 0.500204 0.273498 0.068 Uiso 1 1 calc GR . . . .
H16E H -0.298740 0.517764 0.334192 0.068 Uiso 1 1 calc GR . . . .
H16F H -0.257939 0.407932 0.304226 0.068 Uiso 1 1 calc GR . . . .
C17B C -0.1423(6) 0.4541(4) 0.4298(3) 0.0449(14) Uani 1 1 d . . . . .
H17D H -0.197587 0.484382 0.455691 0.067 Uiso 1 1 calc GR . . . .
H17E H -0.072577 0.463266 0.461263 0.067 Uiso 1 1 calc GR . . . .
H17F H -0.160208 0.381843 0.410182 0.067 Uiso 1 1 calc GR . . . .
C18B C -0.1367(5) 0.5053(4) 0.3705(3) 0.0349(11) Uani 1 1 d . . . . .
H18B H -0.075656 0.477329 0.347570 0.042 Uiso 1 1 calc R . . . .
C19B C 0.1855(5) 0.5857(4) 0.4076(3) 0.0322(10) Uani 1 1 d . . . . .
H19B H 0.164589 0.525566 0.418562 0.039 Uiso 1 1 calc R . . . .
C20B C 0.2620(5) 0.5806(4) 0.3633(3) 0.0374(12) Uani 1 1 d . . . . .
H20B H 0.291169 0.517972 0.345014 0.045 Uiso 1 1 calc R . . . .
C21B C 0.2933(5) 0.6662(4) 0.3472(3) 0.0350(11) Uani 1 1 d . . . . .
H21B H 0.345416 0.663760 0.318181 0.042 Uiso 1 1 calc R . . . .
C22B C 0.2478(5) 0.7587(4) 0.3739(3) 0.0341(11) Uani 1 1 d . . . . .
C23B C 0.2716(5) 0.8521(4) 0.3568(3) 0.0377(12) Uani 1 1 d . . . . .
H23B H 0.321191 0.853571 0.326639 0.045 Uiso 1 1 calc R . . . .
C24B C 0.2242(5) 0.9370(4) 0.3830(3) 0.0382(12) Uani 1 1 d . . . . .
H24B H 0.239995 0.997100 0.370213 0.046 Uiso 1 1 calc R . . . .
C25B C 0.1508(5) 0.9394(4) 0.4296(3) 0.0323(11) Uani 1 1 d . . . . .
C26B C 0.1008(5) 1.0263(4) 0.4605(3) 0.0388(13) Uani 1 1 d . . . . .
H26B H 0.113967 1.088980 0.450201 0.047 Uiso 1 1 calc R . . . .
C27B C 0.0326(5) 1.0197(4) 0.5059(3) 0.0381(12) Uani 1 1 d . . . . .
H27B H 0.000089 1.078197 0.528106 0.046 Uiso 1 1 calc R . . . .
C28B C 0.0119(5) 0.9263(4) 0.5188(3) 0.0334(11) Uani 1 1 d . . . . .
H28B H -0.036516 0.922423 0.549273 0.040 Uiso 1 1 calc R . . . .
C29B C 0.1259(4) 0.8491(4) 0.4472(3) 0.0292(10) Uani 1 1 d . . . . .
C30B C 0.1733(4) 0.7578(4) 0.4179(2) 0.0287(10) Uani 1 1 d . . . . .
Ni1C Ni 0.57837(8) 0.22927(6) 0.52010(4) 0.02955(19) Uani 1 1 d . . . . .
P1C P 0.54571(12) 0.39060(10) 0.53443(7) 0.0315(3) Uani 1 1 d . . . . .
P2C P 0.59615(12) 0.09783(10) 0.56404(7) 0.0343(3) Uani 1 1 d . . . . .
O1C O 0.4144(3) 0.3927(3) 0.5297(2) 0.0371(8) Uani 1 1 d . . . . .
O2C O 0.4778(3) 0.0760(3) 0.5837(2) 0.0380(8) Uani 1 1 d . . . . .
N1C N 0.5163(4) 0.1678(3) 0.4107(2) 0.0319(9) Uani 1 1 d . . . . .
N2C N 0.7131(4) 0.2219(3) 0.4844(2) 0.0322(9) Uani 1 1 d . . . . .
C1C C 0.5376(6) 0.4036(5) 0.3968(3) 0.0436(13) Uani 1 1 d . . . . .
H1CA H 0.466596 0.369221 0.387311 0.065 Uiso 1 1 calc GR . . . .
H1CB H 0.592130 0.353400 0.389477 0.065 Uiso 1 1 calc GR . . . .
H1CC H 0.538812 0.447881 0.365170 0.065 Uiso 1 1 calc GR . . . .
C2C C 0.4919(6) 0.5580(5) 0.4807(4) 0.0463(14) Uani 1 1 d . . . . .
H2CA H 0.510715 0.599597 0.528652 0.069 Uiso 1 1 calc GR . . . .
H2CB H 0.416016 0.535301 0.471091 0.069 Uiso 1 1 calc GR . . . .
H2CC H 0.504270 0.597870 0.448158 0.069 Uiso 1 1 calc GR . . . .
C3C C 0.5614(5) 0.4663(4) 0.4719(3) 0.0372(12) Uani 1 1 d . . . . .
H3C H 0.638029 0.491883 0.482065 0.045 Uiso 1 1 calc R . . . .
C4C C 0.7206(6) 0.4771(5) 0.6362(3) 0.0488(15) Uani 1 1 d . . . . .
H4CA H 0.751066 0.483123 0.595699 0.073 Uiso 1 1 calc GR . . . .
H4CB H 0.740899 0.413446 0.647953 0.073 Uiso 1 1 calc GR . . . .
H4CC H 0.748368 0.533727 0.675967 0.073 Uiso 1 1 calc GR . . . .
C5C C 0.5450(6) 0.4577(5) 0.6770(3) 0.0485(15) Uani 1 1 d . . . . .
H5CA H 0.559065 0.389000 0.681554 0.073 Uiso 1 1 calc GR . . . .
H5CB H 0.467448 0.464578 0.665323 0.073 Uiso 1 1 calc GR . . . .
H5CC H 0.574111 0.506142 0.721194 0.073 Uiso 1 1 calc GR . . . .
C6C C 0.5990(6) 0.4788(4) 0.6190(3) 0.0396(13) Uani 1 1 d . . . . .
H6C H 0.580870 0.548326 0.614566 0.047 Uiso 1 1 calc R . . . .
C7C C 0.3755(5) 0.3078(4) 0.5467(3) 0.0320(11) Uani 1 1 d . . . . .
C8C C 0.2719(5) 0.3058(4) 0.5595(3) 0.0376(12) Uani 1 1 d . . . . .
H8C H 0.226275 0.359530 0.554620 0.045 Uiso 1 1 calc R . . . .
C9C C 0.2363(5) 0.2229(4) 0.5798(3) 0.0347(11) Uani 1 1 d . . . . .
H9C H 0.165107 0.219384 0.588262 0.042 Uiso 1 1 calc R . . . .
C10C C 0.3050(5) 0.1444(4) 0.5878(3) 0.0332(11) Uani 1 1 d . . . . .
H10C H 0.281366 0.088061 0.602097 0.040 Uiso 1 1 calc R . . . .
C11C C 0.4075(5) 0.1510(4) 0.5743(3) 0.0319(10) Uani 1 1 d . . . . .
C12C C 0.4454(5) 0.2312(4) 0.5518(3) 0.0305(10) Uani 1 1 d . . . . .
C13C C 0.5388(9) -0.0654(5) 0.4494(4) 0.065(2) Uani 1 1 d . . . . .
H13G H 0.542419 -0.020551 0.418459 0.097 Uiso 1 1 calc GR . . . .
H13H H 0.466911 -0.065273 0.461053 0.097 Uiso 1 1 calc GR . . . .
H13I H 0.553858 -0.134156 0.425788 0.097 Uiso 1 1 calc GR . . . .
C14C C 0.7369(8) -0.0340(6) 0.5026(5) 0.061(2) Uani 1 1 d . . . . .
H14G H 0.786699 -0.006227 0.546457 0.092 Uiso 1 1 calc GR . . . .
H14H H 0.745422 0.005232 0.468910 0.092 Uiso 1 1 calc GR . . . .
H14I H 0.752371 -0.104527 0.483850 0.092 Uiso 1 1 calc GR . . . .
C15C C 0.6216(6) -0.0287(4) 0.5159(3) 0.0456(14) Uani 1 1 d . . . . .
H15C H 0.614094 -0.075225 0.546425 0.055 Uiso 1 1 calc R . . . .
C16C C 0.6882(6) 0.0288(5) 0.6822(4) 0.0517(16) Uani 1 1 d . . . . .
H16G H 0.715277 -0.030812 0.653305 0.078 Uiso 1 1 calc GR . . . .
H16H H 0.614409 0.013819 0.686574 0.078 Uiso 1 1 calc GR . . . .
H16I H 0.733714 0.046634 0.728576 0.078 Uiso 1 1 calc GR . . . .
C17C C 0.6659(6) 0.2153(5) 0.6968(3) 0.0481(15) Uani 1 1 d . . . . .
H17G H 0.592250 0.210659 0.704945 0.072 Uiso 1 1 calc GR . . . .
H17H H 0.673837 0.271671 0.675577 0.072 Uiso 1 1 calc GR . . . .
H17I H 0.716096 0.226704 0.741339 0.072 Uiso 1 1 calc GR . . . .
C18C C 0.6902(5) 0.1173(5) 0.6480(3) 0.0405(13) Uani 1 1 d . . . . .
H18C H 0.764418 0.125364 0.638855 0.049 Uiso 1 1 calc R . . . .
C19C C 0.8112(5) 0.2484(4) 0.5215(3) 0.0343(11) Uani 1 1 d . . . . .
H19C H 0.818766 0.276571 0.570278 0.041 Uiso 1 1 calc R . . . .
C20C C 0.9036(5) 0.2367(4) 0.4917(3) 0.0374(12) Uani 1 1 d . . . . .
H20C H 0.972005 0.258183 0.519835 0.045 Uiso 1 1 calc R . . . .
C21C C 0.8947(5) 0.1938(4) 0.4215(3) 0.0379(12) Uani 1 1 d . . . . .
H21C H 0.957285 0.184271 0.401125 0.046 Uiso 1 1 calc R . . . .
C22C C 0.7927(5) 0.1640(4) 0.3798(3) 0.0357(11) Uani 1 1 d . . . . .
C23C C 0.7745(6) 0.1208(5) 0.3060(3) 0.0435(14) Uani 1 1 d . . . . .
H23C H 0.833920 0.111750 0.282483 0.052 Uiso 1 1 calc R . . . .
C24C C 0.6759(6) 0.0932(5) 0.2696(3) 0.0481(15) Uani 1 1 d . . . . .
H24C H 0.666825 0.063768 0.220903 0.058 Uiso 1 1 calc R . . . .
C25C C 0.5830(5) 0.1070(5) 0.3024(3) 0.0409(13) Uani 1 1 d . . . . .
C26C C 0.4764(6) 0.0813(6) 0.2672(3) 0.0529(17) Uani 1 1 d . . . . .
H26C H 0.461910 0.051190 0.218514 0.063 Uiso 1 1 calc R . . . .
C27C C 0.3941(6) 0.1000(5) 0.3035(3) 0.0474(15) Uani 1 1 d . . . . .
H27C H 0.321954 0.083572 0.280187 0.057 Uiso 1 1 calc R . . . .
C28C C 0.4169(5) 0.1434(4) 0.3752(3) 0.0368(12) Uani 1 1 d . . . . .
H28C H 0.358853 0.156176 0.399759 0.044 Uiso 1 1 calc R . . . .
C29C C 0.5978(5) 0.1492(4) 0.3748(3) 0.0353(11) Uani 1 1 d . . . . .
C30C C 0.7031(5) 0.1792(4) 0.4144(3) 0.0330(11) Uani 1 1 d . . . . .
Ni1D Ni 0.57064(8) 0.25942(6) 0.01586(4) 0.02788(18) Uani 1 1 d . . . . .
P1D P 0.42877(11) 0.25784(9) 0.06430(7) 0.0292(3) Uani 1 1 d . . . . .
P2D P 0.74657(11) 0.25134(10) 0.02175(6) 0.0297(3) Uani 1 1 d . . . . .
O1D O 0.4288(3) 0.1502(3) 0.08770(19) 0.0330(8) Uani 1 1 d . . . . .
O2D O 0.7673(3) 0.1298(3) 0.0149(2) 0.0346(8) Uani 1 1 d . . . . .
N1D N 0.5138(4) 0.1900(3) -0.0936(2) 0.0294(9) Uani 1 1 d . . . . .
N2D N 0.5349(4) 0.3812(3) -0.0170(2) 0.0285(8) Uani 1 1 d . . . . .
C1D C 0.2687(5) 0.1607(5) -0.0469(3) 0.0434(13) Uani 1 1 d . . . . .
H1DA H 0.296137 0.100121 -0.033346 0.065 Uiso 1 1 calc GR . . . .
H1DB H 0.305195 0.173606 -0.083290 0.065 Uiso 1 1 calc GR . . . .
H1DC H 0.191341 0.150549 -0.064791 0.065 Uiso 1 1 calc GR . . . .
C2D C 0.2587(5) 0.3492(5) -0.0029(3) 0.0424(13) Uani 1 1 d . . . . .
H2DA H 0.305384 0.364112 -0.033589 0.064 Uiso 1 1 calc GR . . . .
H2DB H 0.266852 0.404285 0.039494 0.064 Uiso 1 1 calc GR . . . .
H2DC H 0.183825 0.342595 -0.027134 0.064 Uiso 1 1 calc GR . . . .
C3D C 0.2897(5) 0.2510(4) 0.0165(3) 0.0350(11) Uani 1 1 d . . . . .
H3D H 0.241941 0.239922 0.048913 0.042 Uiso 1 1 calc R . . . .
C4D C 0.3352(6) 0.3370(5) 0.1831(3) 0.0454(14) Uani 1 1 d . . . . .
H4DA H 0.341215 0.271178 0.194299 0.068 Uiso 1 1 calc GR . . . .
H4DB H 0.265958 0.338762 0.152778 0.068 Uiso 1 1 calc GR . . . .
H4DC H 0.340053 0.390304 0.226246 0.068 Uiso 1 1 calc GR . . . .
C5D C 0.5343(6) 0.3638(6) 0.1940(3) 0.0471(15) Uani 1 1 d . . . . .
H5DA H 0.591159 0.377268 0.169633 0.071 Uiso 1 1 calc GR . . . .
H5DB H 0.547250 0.300825 0.208560 0.071 Uiso 1 1 calc GR . . . .
H5DC H 0.534086 0.419559 0.235166 0.071 Uiso 1 1 calc GR . . . .
C6D C 0.4265(5) 0.3541(4) 0.1455(3) 0.0344(11) Uani 1 1 d . . . . .
H6D H 0.415442 0.420090 0.132805 0.041 Uiso 1 1 calc R . . . .
C7D C 0.5168(5) 0.0943(4) 0.0728(3) 0.0300(10) Uani 1 1 d . . . . .
C8D C 0.5247(5) -0.0016(4) 0.0841(3) 0.0319(11) Uani 1 1 d . . . . .
H8D H 0.469087 -0.030686 0.100308 0.038 Uiso 1 1 calc R . . . .
C9D C 0.6157(5) -0.0546(4) 0.0712(3) 0.0335(11) Uani 1 1 d . . . . .
H9D H 0.622243 -0.120482 0.078629 0.040 Uiso 1 1 calc R . . . .
C10D C 0.6975(5) -0.0113(4) 0.0475(3) 0.0341(11) Uani 1 1 d . . . . .
H10D H 0.760087 -0.046844 0.039193 0.041 Uiso 1 1 calc R . . . .
C11D C 0.6852(5) 0.0847(4) 0.0364(3) 0.0317(10) Uani 1 1 d . . . . .
C12D C 0.5939(5) 0.1387(4) 0.0463(3) 0.0309(11) Uani 1 1 d . . . . .
C13D C 0.7607(5) 0.2351(5) -0.1176(3) 0.0408(13) Uani 1 1 d . . . . .
H13J H 0.694563 0.271581 -0.123408 0.061 Uiso 1 1 calc GR . . . .
H13K H 0.742517 0.162851 -0.126142 0.061 Uiso 1 1 calc GR . . . .
H13L H 0.804724 0.245703 -0.150983 0.061 Uiso 1 1 calc GR . . . .
C14D C 0.9343(5) 0.2298(5) -0.0375(3) 0.0394(12) Uani 1 1 d . . . . .
H14J H 0.926126 0.156208 -0.046242 0.059 Uiso 1 1 calc GR . . . .
H14K H 0.975635 0.257581 0.009458 0.059 Uiso 1 1 calc GR . . . .
H14L H 0.972114 0.247014 -0.071952 0.059 Uiso 1 1 calc GR . . . .
C15D C 0.8233(5) 0.2743(4) -0.0434(3) 0.0330(11) Uani 1 1 d . . . . .
H15D H 0.834506 0.349093 -0.034985 0.040 Uiso 1 1 calc R . . . .
C16D C 0.8131(6) 0.4288(5) 0.1206(3) 0.0463(15) Uani 1 1 d . . . . .
H16J H 0.742242 0.439543 0.133551 0.069 Uiso 1 1 calc GR . . . .
H16K H 0.815639 0.453657 0.079080 0.069 Uiso 1 1 calc GR . . . .
H16L H 0.868363 0.465319 0.159184 0.069 Uiso 1 1 calc GR . . . .
C17D C 0.8155(6) 0.2691(5) 0.1643(3) 0.0475(15) Uani 1 1 d . . . . .
H17J H 0.833711 0.198072 0.153640 0.071 Uiso 1 1 calc GR . . . .
H17K H 0.740051 0.273735 0.169430 0.071 Uiso 1 1 calc GR . . . .
H17L H 0.861273 0.305748 0.207888 0.071 Uiso 1 1 calc GR . . . .
C18D C 0.8335(5) 0.3157(5) 0.1048(3) 0.0375(12) Uani 1 1 d . . . . .
H18D H 0.909965 0.307264 0.098938 0.045 Uiso 1 1 calc R . . . .
C19D C 0.5413(5) 0.4751(4) 0.0224(3) 0.0336(11) Uani 1 1 d . . . . .
H19D H 0.573627 0.487327 0.070250 0.040 Uiso 1 1 calc R . . . .
C20D C 0.5025(5) 0.5566(4) -0.0035(3) 0.0367(12) Uani 1 1 d . . . . .
H20D H 0.508244 0.622638 0.026364 0.044 Uiso 1 1 calc R . . . .
C21D C 0.4556(5) 0.5404(4) -0.0729(3) 0.0360(12) Uani 1 1 d . . . . .
H21D H 0.428851 0.595084 -0.091292 0.043 Uiso 1 1 calc R . . . .
C22D C 0.4482(5) 0.4420(4) -0.1159(3) 0.0318(10) Uani 1 1 d . . . . .
C23D C 0.3985(5) 0.4178(4) -0.1881(3) 0.0378(12) Uani 1 1 d . . . . .
H23D H 0.373173 0.470690 -0.208945 0.045 Uiso 1 1 calc R . . . .
C24D C 0.3869(5) 0.3216(4) -0.2272(3) 0.0388(12) Uani 1 1 d . . . . .
H24D H 0.353103 0.307519 -0.274797 0.047 Uiso 1 1 calc R . . . .
C25D C 0.4257(5) 0.2403(4) -0.1968(3) 0.0330(11) Uani 1 1 d . . . . .
C26D C 0.4160(5) 0.1378(4) -0.2346(3) 0.0383(12) Uani 1 1 d . . . . .
H26D H 0.381412 0.119112 -0.282088 0.046 Uiso 1 1 calc R . . . .
C27D C 0.4575(5) 0.0657(4) -0.2015(3) 0.0365(12) Uani 1 1 d . . . . .
H27D H 0.453960 -0.003176 -0.226433 0.044 Uiso 1 1 calc R . . . .
C28D C 0.5048(5) 0.0942(4) -0.1313(3) 0.0324(11) Uani 1 1 d . . . . .
H28D H 0.531869 0.043267 -0.109053 0.039 Uiso 1 1 calc R . . . .
C29D C 0.4762(4) 0.2615(4) -0.1266(3) 0.0300(10) Uani 1 1 d . . . . .
C30D C 0.4873(4) 0.3639(4) -0.0856(3) 0.0300(10) Uani 1 1 d . . . . .
Sb1A Sb 0.03343(3) 0.22996(3) 0.73512(2) 0.03702(9) Uani 1 1 d . . . . .
F1A F 0.1162(4) 0.3357(3) 0.7224(3) 0.0623(11) Uani 1 1 d . . . . .
F2A F -0.0797(5) 0.3154(4) 0.7484(3) 0.0790(16) Uani 1 1 d . . . . .
F3A F 0.0875(6) 0.2703(6) 0.8308(2) 0.099(2) Uani 1 1 d . . . . .
F4A F -0.0227(4) 0.1948(4) 0.6392(2) 0.0646(12) Uani 1 1 d . . . . .
F5A F 0.1436(4) 0.1428(4) 0.7192(4) 0.0768(15) Uani 1 1 d . . . . .
F6A F -0.0505(4) 0.1251(4) 0.7472(3) 0.0706(14) Uani 1 1 d . . . . .
Sb1B Sb 0.56008(3) 0.76281(2) 0.78557(2) 0.03151(8) Uani 1 1 d . . . . .
F1B F 0.4245(3) 0.8192(3) 0.78485(18) 0.0426(8) Uani 1 1 d . . . . .
F2B F 0.6072(4) 0.8707(3) 0.7532(2) 0.0490(9) Uani 1 1 d . . . . .
F3B F 0.6050(3) 0.8391(3) 0.87788(18) 0.0512(9) Uani 1 1 d . . . . .
F4B F 0.6961(3) 0.7081(3) 0.7844(2) 0.0487(9) Uani 1 1 d . . . . .
F5B F 0.5148(4) 0.6888(3) 0.69346(17) 0.0468(9) Uani 1 1 d . . . . .
F6B F 0.5118(4) 0.6571(3) 0.8188(2) 0.0528(10) Uani 1 1 d . . . . .
Sb1C Sb 0.12694(3) 0.28055(2) 0.31789(2) 0.03500(9) Uani 1 1 d . . . . .
F1C F 0.0897(4) 0.3536(3) 0.4025(2) 0.0575(11) Uani 1 1 d . . . . .
F2C F 0.0889(4) 0.3892(3) 0.2785(2) 0.0561(10) Uani 1 1 d . . . . .
F3C F -0.0131(3) 0.2224(4) 0.2882(3) 0.0657(13) Uani 1 1 d . . . . .
F4C F 0.1651(5) 0.2068(3) 0.2354(2) 0.0642(13) Uani 1 1 d . . . . .
F5C F 0.1623(3) 0.1726(3) 0.3594(2) 0.0470(8) Uani 1 1 d . . . . .
F6C F 0.2668(3) 0.3371(3) 0.3493(2) 0.0480(9) Uani 1 1 d . . . . .
Sb1D Sb 0.53170(3) 0.72160(3) 0.20792(2) 0.04315(10) Uani 1 1 d . . . . .
F1D F 0.6421(5) 0.6433(5) 0.1778(3) 0.0911(19) Uani 1 1 d . . . . .
F2D F 0.4405(5) 0.6082(4) 0.1629(4) 0.0933(19) Uani 1 1 d . . . . .
F3D F 0.5579(9) 0.6819(8) 0.2911(4) 0.142(4) Uani 1 1 d . . . . .
F4D F 0.5060(5) 0.7619(3) 0.1247(2) 0.0722(15) Uani 1 1 d . . . . .
F5D F 0.4174(5) 0.7935(5) 0.2369(3) 0.0865(17) Uani 1 1 d . . . . .
F6D F 0.6253(5) 0.8351(5) 0.2473(4) 0.097(2) 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'
F F 0.0727 0.0534 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1A Ni1A P2A 153.27(7) . . ?
P1A Ni1A N1A 107.16(13) . . ?
N1A Ni1A P2A 93.83(12) . . ?
N2A Ni1A P1A 96.99(14) . . ?
N2A Ni1A P2A 102.68(14) . . ?
N2A Ni1A N1A 80.74(18) . . ?
C12A Ni1A P1A 80.82(17) . . ?
C12A Ni1A P2A 79.41(17) . . ?
C12A Ni1A N1A 99.8(2) . . ?
C12A Ni1A N2A 177.8(2) . . ?
O1A P1A Ni1A 106.85(16) . . ?
O1A P1A C3A 100.4(3) . . ?
O1A P1A C6A 103.4(3) . . ?
C3A P1A Ni1A 121.7(2) . . ?
C3A P1A C6A 105.1(4) . . ?
C6A P1A Ni1A 116.6(3) . . ?
O2A P2A Ni1A 101.81(15) . . ?
O2A P2A C15A 100.1(2) . . ?
O2A P2A C18A 102.3(2) . . ?
C15A P2A Ni1A 125.53(19) . . ?
C15A P2A C18A 101.2(3) . . ?
C18A P2A Ni1A 121.4(2) . . ?
C7A O1A P1A 111.1(3) . . ?
C11A O2A P2A 109.8(3) . . ?
C28A N1A Ni1A 132.6(4) . . ?
C28A N1A C29A 117.9(5) . . ?
C29A N1A Ni1A 109.4(4) . . ?
C19A N2A Ni1A 126.9(4) . . ?
C19A N2A C30A 117.6(5) . . ?
C30A N2A Ni1A 115.5(4) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3A C1A H1AA 109.5 . . ?
C3A C1A H1AB 109.5 . . ?
C3A C1A H1AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
C3A C2A H2AC 109.5 . . ?
P1A C3A H3A 107.2 . . ?
C1A C3A P1A 111.5(5) . . ?
C1A C3A H3A 107.2 . . ?
C2A C3A P1A 112.3(4) . . ?
C2A C3A C1A 111.2(7) . . ?
C2A C3A H3A 107.2 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6A C4A H4AA 109.5 . . ?
C6A C4A H4AB 109.5 . . ?
C6A C4A H4AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C6A C5A H5AA 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
C6A C5A H5AC 109.5 . . ?
P1A C6A H6A 106.5 . . ?
C4A C6A P1A 114.4(6) . . ?
C4A C6A H6A 106.5 . . ?
C5A C6A P1A 110.6(5) . . ?
C5A C6A C4A 111.8(7) . . ?
C5A C6A H6A 106.5 . . ?
O1A C7A C8A 119.9(5) . . ?
O1A C7A C12A 117.7(5) . . ?
C8A C7A C12A 122.3(5) . . ?
C7A C8A H8A 120.5 . . ?
C7A C8A C9A 119.0(5) . . ?
C9A C8A H8A 120.5 . . ?
C8A C9A H9A 119.8 . . ?
C8A C9A C10A 120.4(5) . . ?
C10A C9A H9A 119.8 . . ?
C9A C10A H10A 120.8 . . ?
C11A C10A C9A 118.5(5) . . ?
C11A C10A H10A 120.8 . . ?
C10A C11A O2A 119.5(5) . . ?
C10A C11A C12A 123.3(5) . . ?
C12A C11A O2A 117.1(5) . . ?
C7A C12A Ni1A 122.8(4) . . ?
C11A C12A Ni1A 120.8(4) . . ?
C11A C12A C7A 116.4(5) . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15A C13A H13A 109.5 . . ?
C15A C13A H13B 109.5 . . ?
C15A C13A H13C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C15A C14A H14A 109.5 . . ?
C15A C14A H14B 109.5 . . ?
C15A C14A H14C 109.5 . . ?
P2A C15A H15A 106.8 . . ?
C13A C15A P2A 114.3(4) . . ?
C13A C15A C14A 111.4(5) . . ?
C13A C15A H15A 106.8 . . ?
C14A C15A P2A 110.1(4) . . ?
C14A C15A H15A 106.8 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C16A H16A 109.5 . . ?
C18A C16A H16B 109.5 . . ?
C18A C16A H16C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C18A C17A H17A 109.5 . . ?
C18A C17A H17B 109.5 . . ?
C18A C17A H17C 109.5 . . ?
P2A C18A H18A 107.5 . . ?
C16A C18A P2A 111.3(5) . . ?
C16A C18A H18A 107.5 . . ?
C17A C18A P2A 111.7(4) . . ?
C17A C18A C16A 111.1(5) . . ?
C17A C18A H18A 107.5 . . ?
N2A C19A H19A 118.4 . . ?
N2A C19A C20A 123.2(5) . . ?
C20A C19A H19A 118.4 . . ?
C19A C20A H20A 120.4 . . ?
C21A C20A C19A 119.3(6) . . ?
C21A C20A H20A 120.4 . . ?
C20A C21A H21A 120.3 . . ?
C20A C21A C22A 119.3(5) . . ?
C22A C21A H21A 120.3 . . ?
C21A C22A C23A 123.5(5) . . ?
C21A C22A C30A 118.7(5) . . ?
C30A C22A C23A 117.9(5) . . ?
C22A C23A H23A 119.2 . . ?
C24A C23A C22A 121.5(5) . . ?
C24A C23A H23A 119.2 . . ?
C23A C24A H24A 119.5 . . ?
C23A C24A C25A 121.1(5) . . ?
C25A C24A H24A 119.5 . . ?
C26A C25A C24A 123.8(5) . . ?
C29A C25A C24A 119.0(5) . . ?
C29A C25A C26A 117.2(5) . . ?
C25A C26A H26A 120.2 . . ?
C27A C26A C25A 119.7(5) . . ?
C27A C26A H26A 120.2 . . ?
C26A C27A H27A 120.5 . . ?
C26A C27A C28A 119.1(6) . . ?
C28A C27A H27A 120.5 . . ?
N1A C28A C27A 122.9(5) . . ?
N1A C28A H28A 118.6 . . ?
C27A C28A H28A 118.6 . . ?
N1A C29A C25A 123.2(5) . . ?
N1A C29A C30A 116.8(5) . . ?
C25A C29A C30A 120.1(5) . . ?
N2A C30A C22A 122.0(5) . . ?
N2A C30A C29A 117.5(5) . . ?
C22A C30A C29A 120.4(5) . . ?
P2B Ni1B P1B 154.14(6) . . ?
N1B Ni1B P1B 100.43(12) . . ?
N1B Ni1B P2B 100.68(13) . . ?
N2B Ni1B P1B 100.96(14) . . ?
N2B Ni1B P2B 97.00(13) . . ?
N2B Ni1B N1B 80.82(18) . . ?
C12B Ni1B P1B 80.88(17) . . ?
C12B Ni1B P2B 81.15(17) . . ?
C12B Ni1B N1B 99.18(19) . . ?
C12B Ni1B N2B 178.1(2) . . ?
O1B P1B Ni1B 105.58(16) . . ?
O1B P1B C3B 100.8(3) . . ?
O1B P1B C6B 101.9(3) . . ?
C3B P1B Ni1B 121.94(19) . . ?
C3B P1B C6B 104.8(3) . . ?
C6B P1B Ni1B 118.5(2) . . ?
O2B P2B Ni1B 105.10(15) . . ?
O2B P2B C15B 100.8(2) . . ?
O2B P2B C18B 102.5(2) . . ?
C15B P2B Ni1B 124.34(19) . . ?
C15B P2B C18B 102.7(3) . . ?
C18B P2B Ni1B 118.1(2) . . ?
C7B O1B P1B 111.5(3) . . ?
C11B O2B P2B 111.6(4) . . ?
C28B N1B Ni1B 131.6(4) . . ?
C28B N1B C29B 118.1(4) . . ?
C29B N1B Ni1B 110.1(3) . . ?
C19B N2B Ni1B 126.9(4) . . ?
C19B N2B C30B 118.1(5) . . ?
C30B N2B Ni1B 115.0(4) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C3B C1B H1BA 109.5 . . ?
C3B C1B H1BB 109.5 . . ?
C3B C1B H1BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C3B C2B H2BA 109.5 . . ?
C3B C2B H2BB 109.5 . . ?
C3B C2B H2BC 109.5 . . ?
P1B C3B H3B 107.1 . . ?
C1B C3B P1B 113.4(5) . . ?
C1B C3B H3B 107.1 . . ?
C2B C3B P1B 109.8(4) . . ?
C2B C3B C1B 111.9(6) . . ?
C2B C3B H3B 107.1 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C6B C4B H4BA 109.5 . . ?
C6B C4B H4BB 109.5 . . ?
C6B C4B H4BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C6B C5B H5BA 109.5 . . ?
C6B C5B H5BB 109.5 . . ?
C6B C5B H5BC 109.5 . . ?
P1B C6B H6B 107.9 . . ?
C4B C6B P1B 114.1(4) . . ?
C4B C6B H6B 107.9 . . ?
C5B C6B P1B 109.0(5) . . ?
C5B C6B C4B 109.9(5) . . ?
C5B C6B H6B 107.9 . . ?
C8B C7B O1B 118.9(5) . . ?
C8B C7B C12B 123.5(6) . . ?
C12B C7B O1B 117.6(5) . . ?
C7B C8B H8B 121.2 . . ?
C7B C8B C9B 117.6(5) . . ?
C9B C8B H8B 121.2 . . ?
C8B C9B H9B 119.5 . . ?
C10B C9B C8B 121.1(6) . . ?
C10B C9B H9B 119.5 . . ?
C9B C10B H10B 120.6 . . ?
C9B C10B C11B 118.8(6) . . ?
C11B C10B H10B 120.6 . . ?
O2B C11B C10B 119.0(5) . . ?
O2B C11B C12B 118.1(5) . . ?
C10B C11B C12B 122.9(5) . . ?
C7B C12B Ni1B 122.1(4) . . ?
C11B C12B Ni1B 121.6(4) . . ?
C11B C12B C7B 116.1(5) . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C15B C13B H13D 109.5 . . ?
C15B C13B H13E 109.5 . . ?
C15B C13B H13F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C15B C14B H14D 109.5 . . ?
C15B C14B H14E 109.5 . . ?
C15B C14B H14F 109.5 . . ?
P2B C15B H15B 106.9 . . ?
C13B C15B P2B 113.2(4) . . ?
C13B C15B C14B 112.3(5) . . ?
C13B C15B H15B 106.9 . . ?
C14B C15B P2B 110.3(4) . . ?
C14B C15B H15B 106.9 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18B C16B H16D 109.5 . . ?
C18B C16B H16E 109.5 . . ?
C18B C16B H16F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C18B C17B H17D 109.5 . . ?
C18B C17B H17E 109.5 . . ?
C18B C17B H17F 109.5 . . ?
P2B C18B H18B 107.9 . . ?
C16B C18B P2B 113.9(4) . . ?
C16B C18B H18B 107.9 . . ?
C17B C18B P2B 108.9(4) . . ?
C17B C18B C16B 110.3(5) . . ?
C17B C18B H18B 107.9 . . ?
N2B C19B H19B 118.7 . . ?
N2B C19B C20B 122.6(5) . . ?
C20B C19B H19B 118.7 . . ?
C19B C20B H20B 120.2 . . ?
C21B C20B C19B 119.5(5) . . ?
C21B C20B H20B 120.2 . . ?
C20B C21B H21B 120.2 . . ?
C20B C21B C22B 119.6(5) . . ?
C22B C21B H21B 120.2 . . ?
C21B C22B C23B 123.7(5) . . ?
C30B C22B C21B 117.4(5) . . ?
C30B C22B C23B 118.8(5) . . ?
C22B C23B H23B 119.7 . . ?
C24B C23B C22B 120.7(5) . . ?
C24B C23B H23B 119.7 . . ?
C23B C24B H24B 119.1 . . ?
C23B C24B C25B 121.9(5) . . ?
C25B C24B H24B 119.1 . . ?
C26B C25B C24B 124.7(5) . . ?
C26B C25B C29B 116.6(5) . . ?
C29B C25B C24B 118.7(5) . . ?
C25B C26B H26B 120.3 . . ?
C27B C26B C25B 119.5(5) . . ?
C27B C26B H26B 120.3 . . ?
C26B C27B H27B 120.3 . . ?
C26B C27B C28B 119.4(5) . . ?
C28B C27B H27B 120.3 . . ?
N1B C28B C27B 122.9(5) . . ?
N1B C28B H28B 118.6 . . ?
C27B C28B H28B 118.6 . . ?
N1B C29B C25B 123.6(5) . . ?
N1B C29B C30B 116.5(4) . . ?
C25B C29B C30B 120.0(5) . . ?
N2B C30B C22B 122.7(5) . . ?
N2B C30B C29B 117.4(5) . . ?
C22B C30B C29B 119.9(5) . . ?
P2C Ni1C P1C 148.47(7) . . ?
N1C Ni1C P1C 102.65(13) . . ?
N1C Ni1C P2C 104.56(13) . . ?
N2C Ni1C P1C 101.98(14) . . ?
N2C Ni1C P2C 97.89(14) . . ?
N2C Ni1C N1C 80.66(19) . . ?
C12C Ni1C P1C 79.82(17) . . ?
C12C Ni1C P2C 81.21(17) . . ?
C12C Ni1C N1C 97.3(2) . . ?
C12C Ni1C N2C 177.5(2) . . ?
O1C P1C Ni1C 103.73(15) . . ?
O1C P1C C3C 99.6(2) . . ?
O1C P1C C6C 103.7(3) . . ?
C3C P1C Ni1C 125.1(2) . . ?
C6C P1C Ni1C 118.9(2) . . ?
C6C P1C C3C 102.4(3) . . ?
O2C P2C Ni1C 105.87(16) . . ?
O2C P2C C15C 100.3(3) . . ?
O2C P2C C18C 103.9(3) . . ?
C15C P2C Ni1C 124.7(2) . . ?
C15C P2C C18C 104.1(3) . . ?
C18C P2C Ni1C 115.21(19) . . ?
C7C O1C P1C 110.6(4) . . ?
C11C O2C P2C 112.0(3) . . ?
C28C N1C Ni1C 132.2(4) . . ?
C28C N1C C29C 117.6(5) . . ?
C29C N1C Ni1C 110.2(4) . . ?
C19C N2C Ni1C 126.8(4) . . ?
C19C N2C C30C 118.3(5) . . ?
C30C N2C Ni1C 114.8(4) . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C3C C1C H1CA 109.5 . . ?
C3C C1C H1CB 109.5 . . ?
C3C C1C H1CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C3C C2C H2CA 109.5 . . ?
C3C C2C H2CB 109.5 . . ?
C3C C2C H2CC 109.5 . . ?
P1C C3C H3C 107.5 . . ?
C1C C3C P1C 112.1(4) . . ?
C1C C3C C2C 110.3(5) . . ?
C1C C3C H3C 107.5 . . ?
C2C C3C P1C 111.6(4) . . ?
C2C C3C H3C 107.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C6C C4C H4CA 109.5 . . ?
C6C C4C H4CB 109.5 . . ?
C6C C4C H4CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C6C C5C H5CA 109.5 . . ?
C6C C5C H5CB 109.5 . . ?
C6C C5C H5CC 109.5 . . ?
P1C C6C H6C 107.4 . . ?
C4C C6C P1C 110.9(4) . . ?
C4C C6C C5C 112.4(6) . . ?
C4C C6C H6C 107.4 . . ?
C5C C6C P1C 111.2(4) . . ?
C5C C6C H6C 107.4 . . ?
C8C C7C O1C 119.0(5) . . ?
C8C C7C C12C 123.6(5) . . ?
C12C C7C O1C 117.3(5) . . ?
C7C C8C H8C 120.9 . . ?
C7C C8C C9C 118.3(5) . . ?
C9C C8C H8C 120.9 . . ?
C8C C9C H9C 119.8 . . ?
C8C C9C C10C 120.4(5) . . ?
C10C C9C H9C 119.8 . . ?
C9C C10C H10C 120.8 . . ?
C11C C10C C9C 118.5(5) . . ?
C11C C10C H10C 120.8 . . ?
O2C C11C C12C 117.4(5) . . ?
C10C C11C O2C 119.6(5) . . ?
C10C C11C C12C 123.0(5) . . ?
C7C C12C Ni1C 121.3(4) . . ?
C7C C12C C11C 116.2(5) . . ?
C11C C12C Ni1C 122.2(4) . . ?
H13G C13C H13H 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C15C C13C H13G 109.5 . . ?
C15C C13C H13H 109.5 . . ?
C15C C13C H13I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C15C C14C H14G 109.5 . . ?
C15C C14C H14H 109.5 . . ?
C15C C14C H14I 109.5 . . ?
P2C C15C H15C 107.0 . . ?
C13C C15C P2C 111.9(5) . . ?
C13C C15C C14C 112.7(7) . . ?
C13C C15C H15C 107.0 . . ?
C14C C15C P2C 111.0(5) . . ?
C14C C15C H15C 107.0 . . ?
H16G C16C H16H 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C18C C16C H16G 109.5 . . ?
C18C C16C H16H 109.5 . . ?
C18C C16C H16I 109.5 . . ?
H17G C17C H17H 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C18C C17C H17G 109.5 . . ?
C18C C17C H17H 109.5 . . ?
C18C C17C H17I 109.5 . . ?
P2C C18C H18C 107.8 . . ?
C16C C18C P2C 113.5(5) . . ?
C16C C18C H18C 107.8 . . ?
C17C C18C P2C 108.9(4) . . ?
C17C C18C C16C 111.0(6) . . ?
C17C C18C H18C 107.8 . . ?
N2C C19C H19C 118.6 . . ?
N2C C19C C20C 122.8(5) . . ?
C20C C19C H19C 118.6 . . ?
C19C C20C H20C 120.2 . . ?
C21C C20C C19C 119.6(5) . . ?
C21C C20C H20C 120.2 . . ?
C20C C21C H21C 120.0 . . ?
C20C C21C C22C 119.9(6) . . ?
C22C C21C H21C 120.0 . . ?
C21C C22C C23C 124.3(6) . . ?
C21C C22C C30C 116.7(5) . . ?
C30C C22C C23C 119.0(5) . . ?
C22C C23C H23C 119.3 . . ?
C24C C23C C22C 121.4(6) . . ?
C24C C23C H23C 119.3 . . ?
C23C C24C H24C 119.2 . . ?
C23C C24C C25C 121.5(5) . . ?
C25C C24C H24C 119.2 . . ?
C26C C25C C24C 124.7(6) . . ?
C29C C25C C24C 118.6(6) . . ?
C29C C25C C26C 116.7(6) . . ?
C25C C26C H26C 120.2 . . ?
C27C C26C C25C 119.6(6) . . ?
C27C C26C H26C 120.2 . . ?
C26C C27C H27C 120.3 . . ?
C26C C27C C28C 119.4(6) . . ?
C28C C27C H27C 120.3 . . ?
N1C C28C C27C 123.1(6) . . ?
N1C C28C H28C 118.5 . . ?
C27C C28C H28C 118.5 . . ?
N1C C29C C25C 123.6(6) . . ?
N1C C29C C30C 115.9(5) . . ?
C25C C29C C30C 120.5(5) . . ?
N2C C30C C22C 122.7(5) . . ?
N2C C30C C29C 118.2(5) . . ?
C22C C30C C29C 119.0(5) . . ?
P1D Ni1D P2D 150.01(6) . . ?
N1D Ni1D P1D 104.57(13) . . ?
N1D Ni1D P2D 100.90(13) . . ?
N2D Ni1D P1D 95.11(14) . . ?
N2D Ni1D P2D 104.43(14) . . ?
N2D Ni1D N1D 80.78(17) . . ?
C12D Ni1D P1D 81.32(18) . . ?
C12D Ni1D P2D 79.86(19) . . ?
C12D Ni1D N1D 97.60(19) . . ?
C12D Ni1D N2D 175.6(2) . . ?
O1D P1D Ni1D 105.71(16) . . ?
O1D P1D C3D 99.7(2) . . ?
O1D P1D C6D 104.0(2) . . ?
C3D P1D Ni1D 123.80(19) . . ?
C6D P1D Ni1D 117.20(19) . . ?
C6D P1D C3D 103.5(3) . . ?
O2D P2D Ni1D 103.49(16) . . ?
O2D P2D C15D 99.7(2) . . ?
O2D P2D C18D 104.1(3) . . ?
C15D P2D Ni1D 126.4(2) . . ?
C15D P2D C18D 102.2(3) . . ?
C18D P2D Ni1D 117.5(2) . . ?
C7D O1D P1D 112.5(3) . . ?
C11D O2D P2D 110.2(3) . . ?
C28D N1D Ni1D 133.0(4) . . ?
C28D N1D C29D 117.4(5) . . ?
C29D N1D Ni1D 109.5(3) . . ?
C19D N2D Ni1D 126.1(4) . . ?
C19D N2D C30D 118.4(5) . . ?
C30D N2D Ni1D 115.0(3) . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C3D C1D H1DA 109.5 . . ?
C3D C1D H1DB 109.5 . . ?
C3D C1D H1DC 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
C3D C2D H2DA 109.5 . . ?
C3D C2D H2DB 109.5 . . ?
C3D C2D H2DC 109.5 . . ?
P1D C3D H3D 106.8 . . ?
C1D C3D P1D 111.8(4) . . ?
C1D C3D H3D 106.8 . . ?
C2D C3D P1D 112.4(4) . . ?
C2D C3D C1D 111.8(5) . . ?
C2D C3D H3D 106.8 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C6D C4D H4DA 109.5 . . ?
C6D C4D H4DB 109.5 . . ?
C6D C4D H4DC 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C6D C5D H5DA 109.5 . . ?
C6D C5D H5DB 109.5 . . ?
C6D C5D H5DC 109.5 . . ?
P1D C6D H6D 107.1 . . ?
C4D C6D P1D 114.2(4) . . ?
C4D C6D H6D 107.1 . . ?
C5D C6D P1D 110.4(4) . . ?
C5D C6D C4D 110.7(5) . . ?
C5D C6D H6D 107.1 . . ?
O1D C7D C12D 117.2(5) . . ?
C8D C7D O1D 119.8(5) . . ?
C8D C7D C12D 122.9(5) . . ?
C7D C8D H8D 120.6 . . ?
C7D C8D C9D 118.7(5) . . ?
C9D C8D H8D 120.6 . . ?
C8D C9D H9D 119.8 . . ?
C8D C9D C10D 120.4(5) . . ?
C10D C9D H9D 119.8 . . ?
C9D C10D H10D 120.7 . . ?
C11D C10D C9D 118.5(6) . . ?
C11D C10D H10D 120.7 . . ?
O2D C11D C12D 118.0(5) . . ?
C10D C11D O2D 119.1(5) . . ?
C10D C11D C12D 122.8(5) . . ?
C7D C12D Ni1D 122.4(4) . . ?
C7D C12D C11D 116.4(5) . . ?
C11D C12D Ni1D 120.9(4) . . ?
H13J C13D H13K 109.5 . . ?
H13J C13D H13L 109.5 . . ?
H13K C13D H13L 109.5 . . ?
C15D C13D H13J 109.5 . . ?
C15D C13D H13K 109.5 . . ?
C15D C13D H13L 109.5 . . ?
H14J C14D H14K 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C15D C14D H14J 109.5 . . ?
C15D C14D H14K 109.5 . . ?
C15D C14D H14L 109.5 . . ?
P2D C15D H15D 107.4 . . ?
C13D C15D P2D 111.5(4) . . ?
C13D C15D C14D 109.6(5) . . ?
C13D C15D H15D 107.4 . . ?
C14D C15D P2D 113.4(4) . . ?
C14D C15D H15D 107.4 . . ?
H16J C16D H16K 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
C18D C16D H16J 109.5 . . ?
C18D C16D H16K 109.5 . . ?
C18D C16D H16L 109.5 . . ?
H17J C17D H17K 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
C18D C17D H17J 109.5 . . ?
C18D C17D H17K 109.5 . . ?
C18D C17D H17L 109.5 . . ?
P2D C18D H18D 108.2 . . ?
C16D C18D P2D 109.0(4) . . ?
C16D C18D C17D 111.9(5) . . ?
C16D C18D H18D 108.2 . . ?
C17D C18D P2D 111.2(4) . . ?
C17D C18D H18D 108.2 . . ?
N2D C19D H19D 118.7 . . ?
N2D C19D C20D 122.7(5) . . ?
C20D C19D H19D 118.7 . . ?
C19D C20D H20D 120.2 . . ?
C21D C20D C19D 119.5(5) . . ?
C21D C20D H20D 120.2 . . ?
C20D C21D H21D 120.5 . . ?
C20D C21D C22D 119.0(5) . . ?
C22D C21D H21D 120.5 . . ?
C21D C22D C23D 122.8(5) . . ?
C30D C22D C21D 118.0(5) . . ?
C30D C22D C23D 119.1(5) . . ?
C22D C23D H23D 119.2 . . ?
C24D C23D C22D 121.5(5) . . ?
C24D C23D H23D 119.2 . . ?
C23D C24D H24D 119.9 . . ?
C23D C24D C25D 120.2(5) . . ?
C25D C24D H24D 119.9 . . ?
C26D C25D C24D 123.2(5) . . ?
C29D C25D C24D 119.7(5) . . ?
C29D C25D C26D 117.0(5) . . ?
C25D C26D H26D 120.5 . . ?
C27D C26D C25D 119.0(5) . . ?
C27D C26D H26D 120.5 . . ?
C26D C27D H27D 120.2 . . ?
C26D C27D C28D 119.6(5) . . ?
C28D C27D H27D 120.2 . . ?
N1D C28D C27D 123.1(5) . . ?
N1D C28D H28D 118.4 . . ?
C27D C28D H28D 118.4 . . ?
N1D C29D C25D 123.8(5) . . ?
N1D C29D C30D 116.8(5) . . ?
C25D C29D C30D 119.4(5) . . ?
N2D C30D C22D 122.3(5) . . ?
N2D C30D C29D 117.7(5) . . ?
C22D C30D C29D 120.0(5) . . ?
F1A Sb1A F4A 89.5(2) . . ?
F2A Sb1A F1A 90.3(2) . . ?
F2A Sb1A F3A 89.2(3) . . ?
F2A Sb1A F4A 88.9(3) . . ?
F2A Sb1A F6A 89.2(3) . . ?
F3A Sb1A F1A 89.2(3) . . ?
F3A Sb1A F4A 177.7(3) . . ?
F3A Sb1A F6A 91.3(3) . . ?
F5A Sb1A F1A 90.3(2) . . ?
F5A Sb1A F2A 178.2(3) . . ?
F5A Sb1A F3A 92.5(3) . . ?
F5A Sb1A F4A 89.4(3) . . ?
F5A Sb1A F6A 90.2(3) . . ?
F6A Sb1A F1A 179.3(2) . . ?
F6A Sb1A F4A 90.0(2) . . ?
F1B Sb1B F2B 88.99(17) . . ?
F3B Sb1B F1B 89.63(17) . . ?
F3B Sb1B F2B 89.40(19) . . ?
F3B Sb1B F4B 91.04(18) . . ?
F4B Sb1B F1B 178.48(17) . . ?
F4B Sb1B F2B 89.65(18) . . ?
F5B Sb1B F1B 89.84(17) . . ?
F5B Sb1B F2B 89.90(18) . . ?
F5B Sb1B F3B 179.13(19) . . ?
F5B Sb1B F4B 89.48(18) . . ?
F5B Sb1B F6B 90.78(19) . . ?
F6B Sb1B F1B 90.20(19) . . ?
F6B Sb1B F2B 178.94(19) . . ?
F6B Sb1B F3B 89.91(19) . . ?
F6B Sb1B F4B 91.17(19) . . ?
F2C Sb1C F1C 89.6(2) . . ?
F2C Sb1C F3C 91.3(2) . . ?
F2C Sb1C F5C 178.3(2) . . ?
F3C Sb1C F1C 90.2(2) . . ?
F3C Sb1C F5C 87.97(18) . . ?
F4C Sb1C F1C 178.9(2) . . ?
F4C Sb1C F2C 91.5(2) . . ?
F4C Sb1C F3C 90.1(2) . . ?
F4C Sb1C F5C 90.1(2) . . ?
F4C Sb1C F6C 90.6(2) . . ?
F5C Sb1C F1C 88.87(19) . . ?
F6C Sb1C F1C 89.1(2) . . ?
F6C Sb1C F2C 89.88(19) . . ?
F6C Sb1C F3C 178.67(18) . . ?
F6C Sb1C F5C 90.87(17) . . ?
F1D Sb1D F2D 86.2(3) . . ?
F1D Sb1D F4D 90.2(3) . . ?
F1D Sb1D F6D 91.9(3) . . ?
F2D Sb1D F6D 176.2(3) . . ?
F3D Sb1D F1D 89.8(4) . . ?
F3D Sb1D F2D 92.5(5) . . ?
F3D Sb1D F4D 179.7(5) . . ?
F3D Sb1D F6D 90.8(5) . . ?
F4D Sb1D F2D 87.8(3) . . ?
F4D Sb1D F6D 88.9(3) . . ?
F5D Sb1D F1D 177.0(3) . . ?
F5D Sb1D F2D 91.0(3) . . ?
F5D Sb1D F3D 89.6(4) . . ?
F5D Sb1D F4D 90.5(3) . . ?
F5D Sb1D F6D 90.9(3) . . ?
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
Ni1A P1A 2.1777(16) . ?
Ni1A P2A 2.2269(15) . ?
Ni1A N1A 2.178(5) . ?
Ni1A N2A 1.961(5) . ?
Ni1A C12A 1.904(5) . ?
P1A O1A 1.658(4) . ?
P1A C3A 1.828(7) . ?
P1A C6A 1.830(7) . ?
P2A O2A 1.653(4) . ?
P2A C15A 1.843(5) . ?
P2A C18A 1.855(6) . ?
O1A C7A 1.381(7) . ?
O2A C11A 1.394(6) . ?
N1A C28A 1.320(8) . ?
N1A C29A 1.366(7) . ?
N2A C19A 1.328(8) . ?
N2A C30A 1.380(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C3A 1.544(9) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A C3A 1.525(12) . ?
C3A H3A 1.0000 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4A C6A 1.541(10) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5A C6A 1.534(13) . ?
C6A H6A 1.0000 . ?
C7A C8A 1.386(8) . ?
C7A C12A 1.396(8) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.394(9) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.394(8) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.379(8) . ?
C11A C12A 1.392(8) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13A C15A 1.522(9) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14A C15A 1.535(8) . ?
C15A H15A 1.0000 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16A C18A 1.533(9) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17A C18A 1.528(8) . ?
C18A H18A 1.0000 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.406(8) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.373(9) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.388(9) . ?
C22A C23A 1.453(8) . ?
C22A C30A 1.407(7) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.347(9) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.438(8) . ?
C25A C26A 1.405(9) . ?
C25A C29A 1.402(8) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.371(8) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.409(8) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.433(8) . ?
Ni1B P1B 2.1950(16) . ?
Ni1B P2B 2.1935(16) . ?
Ni1B N1B 2.148(4) . ?
Ni1B N2B 1.957(5) . ?
Ni1B C12B 1.903(5) . ?
P1B O1B 1.650(4) . ?
P1B C3B 1.834(6) . ?
P1B C6B 1.845(6) . ?
P2B O2B 1.654(4) . ?
P2B C15B 1.834(5) . ?
P2B C18B 1.837(5) . ?
O1B C7B 1.397(7) . ?
O2B C11B 1.388(6) . ?
N1B C28B 1.326(7) . ?
N1B C29B 1.353(7) . ?
N2B C19B 1.327(7) . ?
N2B C30B 1.378(6) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C3B 1.532(9) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C2B C3B 1.531(10) . ?
C3B H3B 1.0000 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C4B C6B 1.540(8) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C5B C6B 1.521(9) . ?
C6B H6B 1.0000 . ?
C7B C8B 1.388(8) . ?
C7B C12B 1.393(7) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.404(10) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.379(9) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.390(8) . ?
C11B C12B 1.391(8) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C13B C15B 1.534(8) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C14B C15B 1.535(8) . ?
C15B H15B 1.0000 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C16B C18B 1.533(8) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C17B C18B 1.532(8) . ?
C18B H18B 1.0000 . ?
C19B H19B 0.9500 . ?
C19B C20B 1.417(8) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.364(8) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.416(8) . ?
C22B C23B 1.445(8) . ?
C22B C30B 1.406(8) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.343(9) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.426(8) . ?
C25B C26B 1.409(8) . ?
C25B C29B 1.412(7) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.379(9) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.398(8) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.428(7) . ?
Ni1C P1C 2.2046(16) . ?
Ni1C P2C 2.1831(16) . ?
Ni1C N1C 2.156(5) . ?
Ni1C N2C 1.959(5) . ?
Ni1C C12C 1.902(6) . ?
P1C O1C 1.651(4) . ?
P1C C3C 1.847(6) . ?
P1C C6C 1.843(6) . ?
P2C O2C 1.659(4) . ?
P2C C15C 1.826(6) . ?
P2C C18C 1.847(6) . ?
O1C C7C 1.397(6) . ?
O2C C11C 1.386(7) . ?
N1C C28C 1.330(8) . ?
N1C C29C 1.353(8) . ?
N2C C19C 1.331(8) . ?
N2C C30C 1.368(7) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C C3C 1.521(9) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
C2C C3C 1.527(9) . ?
C3C H3C 1.0000 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C4C C6C 1.520(10) . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C5C C6C 1.534(9) . ?
C6C H6C 1.0000 . ?
C7C C8C 1.382(8) . ?
C7C C12C 1.385(8) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.393(8) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.406(8) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.379(8) . ?
C11C C12C 1.397(7) . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C13C C15C 1.522(11) . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C14C C15C 1.529(11) . ?
C15C H15C 1.0000 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C16C C18C 1.532(8) . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C17C C18C 1.525(10) . ?
C18C H18C 1.0000 . ?
C19C H19C 0.9500 . ?
C19C C20C 1.398(9) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.375(9) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.410(9) . ?
C22C C23C 1.435(8) . ?
C22C C30C 1.424(8) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.333(10) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.439(9) . ?
C25C C26C 1.410(9) . ?
C25C C29C 1.408(8) . ?
C26C H26C 0.9500 . ?
C26C C27C 1.365(10) . ?
C27C H27C 0.9500 . ?
C27C C28C 1.397(8) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.430(8) . ?
Ni1D P1D 2.1922(16) . ?
Ni1D P2D 2.2159(17) . ?
Ni1D N1D 2.165(4) . ?
Ni1D N2D 1.962(4) . ?
Ni1D C12D 1.902(5) . ?
P1D O1D 1.651(4) . ?
P1D C3D 1.842(6) . ?
P1D C6D 1.836(5) . ?
P2D O2D 1.660(4) . ?
P2D C15D 1.845(5) . ?
P2D C18D 1.846(5) . ?
O1D C7D 1.390(7) . ?
O2D C11D 1.390(6) . ?
N1D C28D 1.336(7) . ?
N1D C29D 1.352(7) . ?
N2D C19D 1.329(7) . ?
N2D C30D 1.367(7) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1D C3D 1.528(8) . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C2D C3D 1.522(8) . ?
C3D H3D 1.0000 . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C4D C6D 1.535(8) . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C5D C6D 1.517(9) . ?
C6D H6D 1.0000 . ?
C7D C8D 1.385(7) . ?
C7D C12D 1.393(8) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.393(9) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.400(8) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.389(7) . ?
C11D C12D 1.393(8) . ?
C13D H13J 0.9800 . ?
C13D H13K 0.9800 . ?
C13D H13L 0.9800 . ?
C13D C15D 1.529(8) . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C14D C15D 1.531(9) . ?
C15D H15D 1.0000 . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
C16D C18D 1.533(9) . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C17D C18D 1.535(8) . ?
C18D H18D 1.0000 . ?
C19D H19D 0.9500 . ?
C19D C20D 1.397(8) . ?
C20D H20D 0.9500 . ?
C20D C21D 1.380(8) . ?
C21D H21D 0.9500 . ?
C21D C22D 1.405(7) . ?
C22D C23D 1.435(8) . ?
C22D C30D 1.403(7) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.351(8) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.442(8) . ?
C25D C26D 1.416(8) . ?
C25D C29D 1.404(7) . ?
C26D H26D 0.9500 . ?
C26D C27D 1.374(8) . ?
C27D H27D 0.9500 . ?
C27D C28D 1.392(8) . ?
C28D H28D 0.9500 . ?
C29D C30D 1.434(7) . ?
Sb1A F1A 1.876(4) . ?
Sb1A F2A 1.867(5) . ?
Sb1A F3A 1.869(5) . ?
Sb1A F4A 1.877(4) . ?
Sb1A F5A 1.859(5) . ?
Sb1A F6A 1.869(4) . ?
Sb1B F1B 1.885(4) . ?
Sb1B F2B 1.885(3) . ?
Sb1B F3B 1.881(3) . ?
Sb1B F4B 1.882(4) . ?
Sb1B F5B 1.869(3) . ?
Sb1B F6B 1.876(3) . ?
Sb1C F1C 1.891(4) . ?
Sb1C F2C 1.873(4) . ?
Sb1C F3C 1.877(4) . ?
Sb1C F4C 1.865(4) . ?
Sb1C F5C 1.883(3) . ?
Sb1C F6C 1.869(4) . ?
Sb1D F1D 1.860(5) . ?
Sb1D F2D 1.870(5) . ?
Sb1D F3D 1.857(5) . ?
Sb1D F4D 1.863(4) . ?
Sb1D F5D 1.853(5) . ?
Sb1D F6D 1.871(5) . ?
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
Ni1A P1A O1A C7A -8.5(5) . . . . ?
Ni1A P1A C3A C1A -73.3(6) . . . . ?
Ni1A P1A C3A C2A 52.3(5) . . . . ?
Ni1A P1A C6A C4A -175.2(5) . . . . ?
Ni1A P1A C6A C5A -47.9(5) . . . . ?
Ni1A P2A O2A C11A -31.8(4) . . . . ?
Ni1A P2A C15A C13A -64.5(5) . . . . ?
Ni1A P2A C15A C14A 61.9(5) . . . . ?
Ni1A P2A C18A C16A 147.0(4) . . . . ?
Ni1A P2A C18A C17A 22.1(5) . . . . ?
Ni1A N1A C28A C27A -176.9(4) . . . . ?
Ni1A N1A C29A C25A -179.9(4) . . . . ?
Ni1A N1A C29A C30A 1.1(5) . . . . ?
Ni1A N2A C19A C20A -179.6(4) . . . . ?
Ni1A N2A C30A C22A 179.2(4) . . . . ?
Ni1A N2A C30A C29A -2.1(6) . . . . ?
P1A O1A C7A C8A -171.1(5) . . . . ?
P1A O1A C7A C12A 8.9(8) . . . . ?
P2A O2A C11A C10A -158.9(5) . . . . ?
P2A O2A C11A C12A 19.5(6) . . . . ?
O1A P1A C3A C1A 169.3(5) . . . . ?
O1A P1A C3A C2A -65.2(5) . . . . ?
O1A P1A C6A C4A -58.3(6) . . . . ?
O1A P1A C6A C5A 69.0(5) . . . . ?
O1A C7A C8A C9A -179.6(6) . . . . ?
O1A C7A C12A Ni1A -5.0(8) . . . . ?
O1A C7A C12A C11A 178.2(5) . . . . ?
O2A P2A C15A C13A 48.0(5) . . . . ?
O2A P2A C15A C14A 174.4(4) . . . . ?
O2A P2A C18A C16A 34.7(5) . . . . ?
O2A P2A C18A C17A -90.1(5) . . . . ?
O2A C11A C12A Ni1A 7.3(8) . . . . ?
O2A C11A C12A C7A -175.9(5) . . . . ?
N1A C29A C30A N2A 0.5(7) . . . . ?
N1A C29A C30A C22A 179.2(4) . . . . ?
N2A C19A C20A C21A 0.2(8) . . . . ?
C3A P1A O1A C7A 119.5(5) . . . . ?
C3A P1A C6A C4A 46.6(6) . . . . ?
C3A P1A C6A C5A 173.9(5) . . . . ?
C6A P1A O1A C7A -132.1(5) . . . . ?
C6A P1A C3A C1A 62.2(6) . . . . ?
C6A P1A C3A C2A -172.3(5) . . . . ?
C7A C8A C9A C10A 0.6(10) . . . . ?
C8A C7A C12A Ni1A 175.0(5) . . . . ?
C8A C7A C12A C11A -1.8(9) . . . . ?
C8A C9A C10A C11A 0.1(10) . . . . ?
C9A C10A C11A O2A 176.6(5) . . . . ?
C9A C10A C11A C12A -1.7(9) . . . . ?
C10A C11A C12A Ni1A -174.3(5) . . . . ?
C10A C11A C12A C7A 2.5(9) . . . . ?
C12A C7A C8A C9A 0.3(10) . . . . ?
C15A P2A O2A C11A -161.6(4) . . . . ?
C15A P2A C18A C16A -68.4(5) . . . . ?
C15A P2A C18A C17A 166.8(4) . . . . ?
C18A P2A O2A C11A 94.5(4) . . . . ?
C18A P2A C15A C13A 152.9(4) . . . . ?
C18A P2A C15A C14A -80.8(5) . . . . ?
C19A N2A C30A C22A -0.3(7) . . . . ?
C19A N2A C30A C29A 178.4(4) . . . . ?
C19A C20A C21A C22A 0.1(8) . . . . ?
C20A C21A C22A C23A 179.5(5) . . . . ?
C20A C21A C22A C30A -0.5(8) . . . . ?
C21A C22A C23A C24A 177.7(5) . . . . ?
C21A C22A C30A N2A 0.7(7) . . . . ?
C21A C22A C30A C29A -178.0(5) . . . . ?
C22A C23A C24A C25A 0.4(8) . . . . ?
C23A C22A C30A N2A -179.4(4) . . . . ?
C23A C22A C30A C29A 2.0(7) . . . . ?
C23A C24A C25A C26A -175.3(5) . . . . ?
C23A C24A C25A C29A 1.8(8) . . . . ?
C24A C25A C26A C27A 179.5(5) . . . . ?
C24A C25A C29A N1A 178.9(5) . . . . ?
C24A C25A C29A C30A -2.1(7) . . . . ?
C25A C26A C27A C28A -0.2(8) . . . . ?
C25A C29A C30A N2A -178.5(4) . . . . ?
C25A C29A C30A C22A 0.2(7) . . . . ?
C26A C25A C29A N1A -3.8(7) . . . . ?
C26A C25A C29A C30A 175.1(5) . . . . ?
C26A C27A C28A N1A -0.8(8) . . . . ?
C28A N1A C29A C25A 2.9(7) . . . . ?
C28A N1A C29A C30A -176.1(5) . . . . ?
C29A N1A C28A C27A -0.5(8) . . . . ?
C29A C25A C26A C27A 2.3(8) . . . . ?
C30A N2A C19A C20A -0.1(8) . . . . ?
C30A C22A C23A C24A -2.3(8) . . . . ?
Ni1B P1B O1B C7B 13.6(4) . . . . ?
Ni1B P1B C3B C1B 59.1(5) . . . . ?
Ni1B P1B C3B C2B -66.9(5) . . . . ?
Ni1B P1B C6B C4B -178.4(4) . . . . ?
Ni1B P1B C6B C5B -55.2(5) . . . . ?
Ni1B P2B O2B C11B -13.6(3) . . . . ?
Ni1B P2B C15B C13B -55.8(5) . . . . ?
Ni1B P2B C15B C14B 71.0(4) . . . . ?
Ni1B P2B C18B C16B 175.6(4) . . . . ?
Ni1B P2B C18B C17B 52.0(5) . . . . ?
Ni1B N1B C28B C27B -174.0(4) . . . . ?
Ni1B N1B C29B C25B 174.0(4) . . . . ?
Ni1B N1B C29B C30B -5.0(6) . . . . ?
Ni1B N2B C19B C20B 177.3(4) . . . . ?
Ni1B N2B C30B C22B -177.0(4) . . . . ?
Ni1B N2B C30B C29B 2.4(6) . . . . ?
P1B O1B C7B C8B 174.0(4) . . . . ?
P1B O1B C7B C12B -6.2(6) . . . . ?
P2B O2B C11B C10B -173.7(4) . . . . ?
P2B O2B C11B C12B 5.7(5) . . . . ?
O1B P1B C3B C1B -57.1(5) . . . . ?
O1B P1B C3B C2B 176.9(4) . . . . ?
O1B P1B C6B C4B -63.1(5) . . . . ?
O1B P1B C6B C5B 60.1(5) . . . . ?
O1B C7B C8B C9B -179.8(5) . . . . ?
O1B C7B C12B Ni1B -6.8(6) . . . . ?
O1B C7B C12B C11B 179.2(4) . . . . ?
O2B P2B C15B C13B 61.0(5) . . . . ?
O2B P2B C15B C14B -172.2(4) . . . . ?
O2B P2B C18B C16B 60.7(5) . . . . ?
O2B P2B C18B C17B -62.9(5) . . . . ?
O2B C11B C12B Ni1B 7.6(6) . . . . ?
O2B C11B C12B C7B -178.3(4) . . . . ?
N1B C29B C30B N2B 2.1(7) . . . . ?
N1B C29B C30B C22B -178.4(5) . . . . ?
N2B C19B C20B C21B 0.2(9) . . . . ?
C3B P1B O1B C7B 141.4(4) . . . . ?
C3B P1B C6B C4B 41.6(6) . . . . ?
C3B P1B C6B C5B 164.9(4) . . . . ?
C6B P1B O1B C7B -110.8(4) . . . . ?
C6B P1B C3B C1B -162.7(5) . . . . ?
C6B P1B C3B C2B 71.3(5) . . . . ?
C7B C8B C9B C10B 0.4(9) . . . . ?
C8B C7B C12B Ni1B 173.0(4) . . . . ?
C8B C7B C12B C11B -1.0(7) . . . . ?
C8B C9B C10B C11B -0.4(9) . . . . ?
C9B C10B C11B O2B 179.0(5) . . . . ?
C9B C10B C11B C12B -0.3(8) . . . . ?
C10B C11B C12B Ni1B -173.1(4) . . . . ?
C10B C11B C12B C7B 1.0(7) . . . . ?
C12B C7B C8B C9B 0.3(8) . . . . ?
C15B P2B O2B C11B -143.8(3) . . . . ?
C15B P2B C18B C16B -43.6(5) . . . . ?
C15B P2B C18B C17B -167.2(4) . . . . ?
C18B P2B O2B C11B 110.5(4) . . . . ?
C18B P2B C15B C13B 166.6(5) . . . . ?
C18B P2B C15B C14B -66.6(4) . . . . ?
C19B N2B C30B C22B 0.7(7) . . . . ?
C19B N2B C30B C29B -179.9(5) . . . . ?
C19B C20B C21B C22B -1.1(8) . . . . ?
C20B C21B C22B C23B -176.6(5) . . . . ?
C20B C21B C22B C30B 1.6(8) . . . . ?
C21B C22B C23B C24B 178.9(6) . . . . ?
C21B C22B C30B N2B -1.4(8) . . . . ?
C21B C22B C30B C29B 179.1(5) . . . . ?
C22B C23B C24B C25B 1.3(9) . . . . ?
C23B C22B C30B N2B 176.9(5) . . . . ?
C23B C22B C30B C29B -2.6(8) . . . . ?
C23B C24B C25B C26B 178.1(6) . . . . ?
C23B C24B C25B C29B -1.4(9) . . . . ?
C24B C25B C26B C27B -178.8(6) . . . . ?
C24B C25B C29B N1B -179.5(5) . . . . ?
C24B C25B C29B C30B -0.5(8) . . . . ?
C25B C26B C27B C28B -1.8(9) . . . . ?
C25B C29B C30B N2B -177.0(5) . . . . ?
C25B C29B C30B C22B 2.5(7) . . . . ?
C26B C25B C29B N1B 1.0(8) . . . . ?
C26B C25B C29B C30B 180.0(5) . . . . ?
C26B C27B C28B N1B 1.5(9) . . . . ?
C28B N1B C29B C25B -1.4(8) . . . . ?
C28B N1B C29B C30B 179.6(5) . . . . ?
C29B N1B C28B C27B 0.1(8) . . . . ?
C29B C25B C26B C27B 0.7(8) . . . . ?
C30B N2B C19B C20B 0.0(8) . . . . ?
C30B C22B C23B C24B 0.7(8) . . . . ?
Ni1C P1C O1C C7C 23.8(4) . . . . ?
Ni1C P1C C3C C1C 32.3(5) . . . . ?
Ni1C P1C C3C C2C 156.6(4) . . . . ?
Ni1C P1C C6C C4C 58.9(5) . . . . ?
Ni1C P1C C6C C5C -66.8(5) . . . . ?
Ni1C P2C O2C C11C -6.5(4) . . . . ?
Ni1C P2C C15C C13C -54.1(6) . . . . ?
Ni1C P2C C15C C14C 72.6(6) . . . . ?
Ni1C P2C C18C C16C 171.6(4) . . . . ?
Ni1C P2C C18C C17C 47.5(5) . . . . ?
Ni1C N1C C28C C27C -177.3(5) . . . . ?
Ni1C N1C C29C C25C 178.7(5) . . . . ?
Ni1C N1C C29C C30C -3.8(6) . . . . ?
Ni1C N2C C19C C20C 177.3(4) . . . . ?
Ni1C N2C C30C C22C -177.5(4) . . . . ?
Ni1C N2C C30C C29C 2.7(6) . . . . ?
P1C O1C C7C C8C 167.0(4) . . . . ?
P1C O1C C7C C12C -11.0(6) . . . . ?
P2C O2C C11C C10C 179.5(4) . . . . ?
P2C O2C C11C C12C -0.9(6) . . . . ?
O1C P1C C3C C1C -82.1(5) . . . . ?
O1C P1C C3C C2C 42.2(5) . . . . ?
O1C P1C C6C C4C 173.3(4) . . . . ?
O1C P1C C6C C5C 47.6(5) . . . . ?
O1C C7C C8C C9C -176.8(5) . . . . ?
O1C C7C C12C Ni1C -11.7(6) . . . . ?
O1C C7C C12C C11C 174.9(5) . . . . ?
O2C P2C C15C C13C 63.5(6) . . . . ?
O2C P2C C15C C14C -169.8(5) . . . . ?
O2C P2C C18C C16C 56.3(6) . . . . ?
O2C P2C C18C C17C -67.9(5) . . . . ?
O2C C11C C12C Ni1C 10.2(7) . . . . ?
O2C C11C C12C C7C -176.5(4) . . . . ?
N1C C29C C30C N2C 1.0(7) . . . . ?
N1C C29C C30C C22C -178.7(5) . . . . ?
N2C C19C C20C C21C -1.6(8) . . . . ?
C3C P1C O1C C7C 153.7(4) . . . . ?
C3C P1C C6C C4C -83.5(5) . . . . ?
C3C P1C C6C C5C 150.8(5) . . . . ?
C6C P1C O1C C7C -101.0(4) . . . . ?
C6C P1C C3C C1C 171.5(5) . . . . ?
C6C P1C C3C C2C -64.2(5) . . . . ?
C7C C8C C9C C10C 0.9(8) . . . . ?
C8C C7C C12C Ni1C 170.5(4) . . . . ?
C8C C7C C12C C11C -2.9(8) . . . . ?
C8C C9C C10C C11C -0.7(8) . . . . ?
C9C C10C C11C O2C 178.2(5) . . . . ?
C9C C10C C11C C12C -1.3(8) . . . . ?
C10C C11C C12C Ni1C -170.3(4) . . . . ?
C10C C11C C12C C7C 3.1(8) . . . . ?
C12C C7C C8C C9C 1.0(8) . . . . ?
C15C P2C O2C C11C -137.3(4) . . . . ?
C15C P2C C18C C16C -48.3(6) . . . . ?
C15C P2C C18C C17C -172.4(4) . . . . ?
C18C P2C O2C C11C 115.2(4) . . . . ?
C18C P2C C15C C13C 170.8(6) . . . . ?
C18C P2C C15C C14C -62.4(6) . . . . ?
C19C N2C C30C C22C -1.3(7) . . . . ?
C19C N2C C30C C29C 179.0(5) . . . . ?
C19C C20C C21C C22C 1.3(8) . . . . ?
C20C C21C C22C C23C 178.5(5) . . . . ?
C20C C21C C22C C30C -1.0(8) . . . . ?
C21C C22C C23C C24C 179.3(6) . . . . ?
C21C C22C C30C N2C 1.0(8) . . . . ?
C21C C22C C30C C29C -179.3(5) . . . . ?
C22C C23C C24C C25C 1.1(11) . . . . ?
C23C C22C C30C N2C -178.5(5) . . . . ?
C23C C22C C30C C29C 1.2(8) . . . . ?
C23C C24C C25C C26C 178.9(7) . . . . ?
C23C C24C C25C C29C -1.1(11) . . . . ?
C24C C25C C26C C27C -178.5(7) . . . . ?
C24C C25C C29C N1C 178.4(6) . . . . ?
C24C C25C C29C C30C 1.1(9) . . . . ?
C25C C26C C27C C28C -0.6(12) . . . . ?
C25C C29C C30C N2C 178.6(5) . . . . ?
C25C C29C C30C C22C -1.2(8) . . . . ?
C26C C25C C29C N1C -1.6(9) . . . . ?
C26C C25C C29C C30C -178.9(6) . . . . ?
C26C C27C C28C N1C -0.2(11) . . . . ?
C28C N1C C29C C25C 0.8(8) . . . . ?
C28C N1C C29C C30C 178.2(5) . . . . ?
C29C N1C C28C C27C 0.1(9) . . . . ?
C29C C25C C26C C27C 1.4(11) . . . . ?
C30C N2C C19C C20C 1.6(8) . . . . ?
C30C C22C C23C C24C -1.2(9) . . . . ?
Ni1D P1D O1D C7D 1.8(3) . . . . ?
Ni1D P1D C3D C1D 54.3(5) . . . . ?
Ni1D P1D C3D C2D -72.4(5) . . . . ?
Ni1D P1D C6D C4D -169.7(4) . . . . ?
Ni1D P1D C6D C5D -44.2(5) . . . . ?
Ni1D P2D O2D C11D -24.3(3) . . . . ?
Ni1D P2D C15D C13D -36.5(5) . . . . ?
Ni1D P2D C15D C14D -160.7(3) . . . . ?
Ni1D P2D C18D C16D -60.8(4) . . . . ?
Ni1D P2D C18D C17D 63.0(5) . . . . ?
Ni1D N1D C28D C27D 174.9(4) . . . . ?
Ni1D N1D C29D C25D -174.7(5) . . . . ?
Ni1D N1D C29D C30D 3.6(6) . . . . ?
Ni1D N2D C19D C20D -172.2(4) . . . . ?
Ni1D N2D C30D C22D 174.4(4) . . . . ?
Ni1D N2D C30D C29D -4.5(6) . . . . ?
P1D O1D C7D C8D -174.9(4) . . . . ?
P1D O1D C7D C12D 4.7(6) . . . . ?
P2D O2D C11D C10D -167.7(4) . . . . ?
P2D O2D C11D C12D 11.9(6) . . . . ?
O1D P1D C3D C1D -62.1(4) . . . . ?
O1D P1D C3D C2D 171.2(4) . . . . ?
O1D P1D C6D C4D -53.5(5) . . . . ?
O1D P1D C6D C5D 72.0(4) . . . . ?
O1D C7D C8D C9D -177.6(4) . . . . ?
O1D C7D C12D Ni1D -10.9(6) . . . . ?
O1D C7D C12D C11D 175.5(4) . . . . ?
O2D P2D C15D C13D 78.3(4) . . . . ?
O2D P2D C15D C14D -45.9(4) . . . . ?
O2D P2D C18D C16D -174.5(4) . . . . ?
O2D P2D C18D C17D -50.7(5) . . . . ?
O2D C11D C12D Ni1D 10.9(6) . . . . ?
O2D C11D C12D C7D -175.4(4) . . . . ?
N1D C29D C30D N2D 0.2(7) . . . . ?
N1D C29D C30D C22D -178.7(5) . . . . ?
N2D C19D C20D C21D -0.3(9) . . . . ?
C3D P1D O1D C7D 131.2(4) . . . . ?
C3D P1D C6D C4D 50.3(5) . . . . ?
C3D P1D C6D C5D 175.8(4) . . . . ?
C6D P1D O1D C7D -122.2(4) . . . . ?
C6D P1D C3D C1D -169.2(4) . . . . ?
C6D P1D C3D C2D 64.2(5) . . . . ?
C7D C8D C9D C10D 0.1(8) . . . . ?
C8D C7D C12D Ni1D 168.8(4) . . . . ?
C8D C7D C12D C11D -4.8(7) . . . . ?
C8D C9D C10D C11D -0.7(8) . . . . ?
C9D C10D C11D O2D 178.0(5) . . . . ?
C9D C10D C11D C12D -1.6(8) . . . . ?
C10D C11D C12D Ni1D -169.5(4) . . . . ?
C10D C11D C12D C7D 4.2(7) . . . . ?
C12D C7D C8D C9D 2.8(8) . . . . ?
C15D P2D O2D C11D -155.6(4) . . . . ?
C15D P2D C18D C16D 82.0(4) . . . . ?
C15D P2D C18D C17D -154.1(5) . . . . ?
C18D P2D O2D C11D 99.0(4) . . . . ?
C18D P2D C15D C13D -174.8(4) . . . . ?
C18D P2D C15D C14D 60.9(4) . . . . ?
C19D N2D C30D C22D 1.9(8) . . . . ?
C19D N2D C30D C29D -177.0(5) . . . . ?
C19D C20D C21D C22D 0.0(9) . . . . ?
C20D C21D C22D C23D 178.5(6) . . . . ?
C20D C21D C22D C30D 1.2(9) . . . . ?
C21D C22D C23D C24D -176.1(6) . . . . ?
C21D C22D C30D N2D -2.1(8) . . . . ?
C21D C22D C30D C29D 176.7(5) . . . . ?
C22D C23D C24D C25D -0.6(10) . . . . ?
C23D C22D C30D N2D -179.5(5) . . . . ?
C23D C22D C30D C29D -0.7(8) . . . . ?
C23D C24D C25D C26D 179.8(6) . . . . ?
C23D C24D C25D C29D -0.4(9) . . . . ?
C24D C25D C26D C27D 178.7(6) . . . . ?
C24D C25D C29D N1D 179.1(5) . . . . ?
C24D C25D C29D C30D 0.8(8) . . . . ?
C25D C26D C27D C28D 2.1(9) . . . . ?
C25D C29D C30D N2D 178.6(5) . . . . ?
C25D C29D C30D C22D -0.3(8) . . . . ?
C26D C25D C29D N1D -1.1(9) . . . . ?
C26D C25D C29D C30D -179.4(5) . . . . ?
C26D C27D C28D N1D -1.1(9) . . . . ?
C28D N1D C29D C25D 2.2(8) . . . . ?
C28D N1D C29D C30D -179.5(5) . . . . ?
C29D N1D C28D C27D -1.1(8) . . . . ?
C29D C25D C26D C27D -1.1(9) . . . . ?
C30D N2D C19D C20D -0.7(8) . . . . ?
C30D C22D C23D C24D 1.2(9) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.58965
2 0.41035
