#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:54:30 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568180.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_1568180
loop_
_publ_author_name
'Thangavadivale, Vargini G.'
'Tendera, Lukas'
'Bertermann, Rüdiger'
'Radius, Udo'
'Beweries, Torsten'
'Perutz, Robin N.'
_publ_section_title
;
 Solution and solid-state studies of hydrogen and halogen bonding with
 N-heterocyclic carbene supported nickel(II) fluoride complexes.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              62
_journal_page_last               76
_journal_paper_doi               10.1039/d2fd00171c
_journal_volume                  244
_journal_year                    2023
_chemical_formula_moiety         'C24 H32 F6 N4 Ni, C6 F4 I2, 2(C7 H8)'
_chemical_formula_sum            'C44 H48 F10 I2 N4 Ni'
_chemical_formula_weight         1135.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-21 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.4960(10)
_cell_angle_beta                 113.5900(10)
_cell_angle_gamma                104.4430(10)
_cell_formula_units_Z            4
_cell_length_a                   17.5163(2)
_cell_length_b                   18.1903(2)
_cell_length_c                   18.3475(2)
_cell_measurement_reflns_used    61435
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.4500
_cell_measurement_theta_min      2.7480
_cell_volume                     4767.32(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_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  0.0589
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            97369
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.219
_diffrn_reflns_theta_min         2.730
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.396
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.234
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         19945
_refine_ls_number_restraints     618
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0688P)²+3.3330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17934
_reflns_number_total             19945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2fd00171c2.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 1568178--1568180.cif.'
_cod_original_cell_volume        4767.32(10)
_cod_database_code               1568180
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.098
_shelx_estimated_absorpt_t_max   0.600
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
I001 I 0.91448(2) 0.80110(2) 0.84321(2) 0.03197(6) Uani 1 1 d . . . . .
I002 I 0.44867(2) 0.09874(2) -0.34597(2) 0.03246(6) Uani 1 1 d . . . . .
I003 I 0.93429(2) 0.57964(2) 0.84045(2) 0.03554(6) Uani 1 1 d . . . . .
I004 I 0.22582(2) 0.11095(2) -0.33627(2) 0.03353(6) Uani 1 1 d . . . . .
Ni05 Ni 0.81395(4) 0.60514(3) 0.61183(3) 0.02609(11) Uani 1 1 d . . . . .
Ni06 Ni 0.47206(4) 0.20687(3) -0.10552(3) 0.02655(11) Uani 1 1 d . . . . .
F007 F 0.40419(13) 0.16602(12) -0.22653(12) 0.0344(4) Uani 1 1 d . . . . .
F008 F 0.87319(14) 0.65201(12) 0.73267(12) 0.0329(4) Uani 1 1 d . . . . .
F009 F 0.63495(14) 0.44949(14) 0.47786(13) 0.0379(4) Uani 1 1 d . . . . .
F00A F 1.00772(16) 0.98164(13) 0.85199(13) 0.0404(5) Uani 1 1 d . . . . .
F00B F 0.57750(16) -0.00043(15) -0.33949(14) 0.0446(5) Uani 1 1 d . . . . .
F00C F 0.92204(15) 0.86796(12) 1.02650(14) 0.0395(5) Uani 1 1 d . . . . .
F00D F 0.38625(16) 0.07853(15) -0.54356(14) 0.0442(5) Uani 1 1 d . . . . .
F00E F 0.54589(16) 0.38925(15) 0.30465(13) 0.0447(5) Uani 1 1 d . . . . .
F00F F 0.07341(15) -0.05511(15) -0.37499(15) 0.0456(5) Uani 1 1 d . . . . .
F00G F 0.86227(18) 0.65867(14) 0.48180(14) 0.0469(5) Uani 1 1 d . . . . .
F00H F 0.64556(15) 0.36716(14) 0.01381(13) 0.0436(5) Uani 1 1 d . . . . .
F00I F 0.09601(15) 0.14348(15) -0.49756(16) 0.0464(5) Uani 1 1 d . . . . .
F00J F 0.6080(2) 0.46545(15) 0.21849(13) 0.0526(6) Uani 1 1 d . . . . .
F00K F 0.45860(17) 0.14586(14) 0.03663(15) 0.0442(5) Uani 1 1 d . . . . .
F00L F 0.82337(17) 0.43717(17) 0.87586(16) 0.0535(6) Uani 1 1 d . . . . .
F00M F 0.72362(19) 0.34939(18) 0.28286(14) 0.0551(7) Uani 1 1 d . . . . .
F00N F 0.75853(16) 0.42725(17) 0.18404(15) 0.0548(6) Uani 1 1 d . . . . .
F00O F 1.12738(18) 0.61992(16) 0.99981(16) 0.0540(6) Uani 1 1 d . . . . .
F00P F 0.7693(2) 0.59910(16) 0.30900(16) 0.0634(8) Uani 1 1 d . . . . .
F00Q F 0.5717(2) 0.21090(16) 0.20850(16) 0.0582(7) Uani 1 1 d . . . . .
N00R N 0.46251(19) 0.03687(17) -0.14370(18) 0.0299(5) Uani 1 1 d . . . . .
N00S N 0.6600(2) 0.61523(18) 0.63622(18) 0.0313(6) Uani 1 1 d . . . . .
N00T N 0.59402(19) 0.12089(18) -0.10760(19) 0.0311(6) Uani 1 1 d . . . . .
N00U N 0.9158(2) 0.49807(18) 0.60083(18) 0.0309(6) Uani 1 1 d . . . . .
N00V N 0.7054(2) 0.70722(17) 0.59184(18) 0.0315(6) Uani 1 1 d . . . . .
N00W N 0.4431(2) 0.35286(19) -0.12680(19) 0.0382(7) Uani 1 1 d . . . . .
N00X N 0.3619(2) 0.29825(19) -0.0781(2) 0.0368(6) Uani 1 1 d . . . . .
N00Y N 0.9975(2) 0.62606(18) 0.64719(19) 0.0335(6) Uani 1 1 d . . . . .
C00Z C 0.9617(2) 0.9206(2) 0.9351(2) 0.0291(6) Uani 1 1 d . . . . .
C010 C 0.5129(2) 0.1184(2) -0.1169(2) 0.0289(6) Uani 1 1 d . . . . .
C011 C 0.7209(2) 0.6432(2) 0.61106(19) 0.0285(6) Uani 1 1 d . . . . .
C012 C 0.9740(3) 0.5305(2) 0.9348(2) 0.0335(7) Uani 1 1 d . . . . .
C013 C 0.4804(2) 0.0412(2) -0.4379(2) 0.0313(6) Uani 1 1 d . . . . .
C014 C 0.4258(2) 0.2916(2) -0.0996(2) 0.0320(7) Uani 1 1 d . . . . .
C015 C 0.7530(2) 0.5585(2) 0.4894(2) 0.0309(6) Uani 1 1 d . . . . .
C016 C 0.9121(2) 0.5734(2) 0.6185(2) 0.0284(6) Uani 1 1 d . . . . .
C017 C 0.9598(2) 0.9324(2) 1.0116(2) 0.0298(6) Uani 1 1 d . . . . .
C018 C 0.0500(2) 0.0726(2) -0.4975(2) 0.0317(6) Uani 1 1 d . . . . .
C019 C 0.0387(2) -0.0262(2) -0.4363(2) 0.0340(7) Uani 1 1 d . . . . .
C01A C 0.6719(2) 0.4895(2) 0.4391(2) 0.0322(7) Uani 1 1 d . . . . .
C01B C 0.5464(2) 0.2524(2) 0.0159(2) 0.0288(6) Uani 1 1 d . . . . .
C01C C 0.6558(3) 0.4950(2) 0.3055(2) 0.0403(9) Uani 1 1 d . . . . .
C01D C 0.6542(3) 0.5482(2) 0.6674(2) 0.0343(7) Uani 1 1 d . . . . .
H01D H 0.696425 0.523093 0.659173 0.041 Uiso 1 1 calc R U . . .
C01E C 1.0019(2) 0.9892(2) 0.9245(2) 0.0310(6) Uani 1 1 d . . . . .
C01F C 0.9113(3) 0.4690(2) 0.9367(2) 0.0370(7) Uani 1 1 d . . . . .
C01G C 0.0898(2) 0.0468(2) -0.4324(2) 0.0309(6) Uani 1 1 d . . . . .
C01H C 0.8387(2) 0.4205(2) 0.5691(2) 0.0321(7) Uani 1 1 d . . . . .
H01H H 0.787409 0.434738 0.570085 0.039 Uiso 1 1 calc R U . . .
C01I C 0.5385(2) 0.0009(2) -0.4186(2) 0.0338(7) Uani 1 1 d . . . . .
C01J C 0.6727(2) 0.1968(2) -0.0768(2) 0.0335(7) Uani 1 1 d . . . . .
H01J H 0.651841 0.243335 -0.073984 0.040 Uiso 1 1 calc R U . . .
C01K C 0.7554(3) 0.7576(2) 0.5614(2) 0.0364(7) Uani 1 1 d . . . . .
H01K H 0.805253 0.739496 0.562895 0.044 Uiso 1 1 calc R U . . .
C01L C 0.5124(2) -0.0102(2) -0.1513(2) 0.0357(7) Uani 1 1 d . . . . .
H01L H 0.492377 -0.068488 -0.168958 0.043 Uiso 1 1 calc R U . . .
C01M C 1.0025(3) 0.5040(2) 0.6182(3) 0.0406(8) Uani 1 1 d . . . . .
H01M H 1.021779 0.459649 0.610651 0.049 Uiso 1 1 calc R U . . .
C01N C 0.5948(2) 0.0428(2) -0.1289(2) 0.0366(7) Uani 1 1 d . . . . .
H01N H 0.644072 0.029168 -0.127832 0.044 Uiso 1 1 calc R U . . .
C01O C 0.5323(3) 0.2162(2) 0.0699(2) 0.0345(7) Uani 1 1 d . . . . .
C01P C 0.3673(2) 0.0023(2) -0.1653(3) 0.0369(7) Uani 1 1 d . . . . .
H01P H 0.347767 0.049142 -0.153937 0.044 Uiso 1 1 calc R U . . .
C01Q C 0.3086(3) -0.0535(3) -0.2611(3) 0.0443(9) Uani 1 1 d . . . . .
H01A H 0.244576 -0.072332 -0.276445 0.067 Uiso 1 1 calc R U . . .
H01B H 0.324539 -0.101350 -0.273147 0.067 Uiso 1 1 calc R U . . .
H01C H 0.318723 -0.022641 -0.295475 0.067 Uiso 1 1 calc R U . . .
C01R C 1.1789(3) 0.9578(3) 1.0656(3) 0.0408(8) Uani 1 1 d . . . . .
H01R H 1.133794 0.903723 1.041484 0.049 Uiso 1 1 calc R U . . .
C01S C 0.6838(2) 0.3574(2) 0.1465(2) 0.0380(8) Uani 1 1 d . . . . .
C01T C 1.0280(3) 0.7167(2) 0.6793(3) 0.0390(8) Uani 1 1 d . . . . .
H01T H 0.973714 0.730518 0.668624 0.047 Uiso 1 1 calc R U . . .
C01U C 0.6667(3) 0.3183(3) 0.1965(2) 0.0395(8) Uani 1 1 d . . . . .
C01V C 0.7837(3) 0.5916(2) 0.4412(2) 0.0371(8) Uani 1 1 d . . . . .
C01W C 0.6361(3) 0.7193(2) 0.6047(2) 0.0374(7) Uani 1 1 d . . . . .
H01W H 0.612997 0.760094 0.595491 0.045 Uiso 1 1 calc R U . . .
C01X C 0.7372(3) 0.5624(2) 0.3513(2) 0.0439(9) Uani 1 1 d . . . . .
C01Y C 0.7450(2) 0.2156(3) 0.0141(2) 0.0386(8) Uani 1 1 d . . . . .
H01E H 0.793043 0.270151 0.036972 0.058 Uiso 1 1 calc R U . . .
H01F H 0.770721 0.173592 0.012389 0.058 Uiso 1 1 calc R U . . .
H01G H 0.717842 0.215336 0.051546 0.058 Uiso 1 1 calc R U . . .
C01Z C 0.6076(3) 0.6617(2) 0.6328(2) 0.0378(8) Uani 1 1 d . . . . .
H01Z H 0.560776 0.654439 0.647383 0.045 Uiso 1 1 calc R U . . .
C020 C 0.6236(3) 0.4570(2) 0.3498(2) 0.0353(7) Uani 1 1 d . . . . .
C021 C 0.6241(2) 0.3249(2) 0.0593(2) 0.0331(7) Uani 1 1 d . . . . .
C022 C 0.5591(3) 0.4811(2) 0.6151(3) 0.0404(8) Uani 1 1 d . . . . .
H02A H 0.557978 0.435036 0.633847 0.061 Uiso 1 1 calc R U . . .
H02B H 0.541029 0.461336 0.553551 0.061 Uiso 1 1 calc R U . . .
H02C H 0.516785 0.503550 0.624326 0.061 Uiso 1 1 calc R U . . .
C023 C 0.5056(3) 0.3665(2) -0.1612(2) 0.0420(9) Uani 1 1 d . . . . .
H023 H 0.540492 0.330898 -0.149419 0.050 Uiso 1 1 calc R U . . .
C024 C 0.6855(3) 0.5830(3) 0.7639(3) 0.0449(9) Uani 1 1 d . . . . .
H02D H 0.686517 0.538725 0.785254 0.067 Uiso 1 1 calc R U . . .
H02E H 0.643679 0.605859 0.773402 0.067 Uiso 1 1 calc R U . . .
H02F H 0.746570 0.626621 0.795046 0.067 Uiso 1 1 calc R U . . .
C025 C 0.5899(3) 0.2483(2) 0.1579(2) 0.0405(8) Uani 1 1 d . . . . .
C026 C 0.4428(2) 0.0398(2) -0.5199(2) 0.0337(7) Uani 1 1 d . . . . .
C027 C 0.6928(3) 0.7418(3) 0.4682(2) 0.0439(9) Uani 1 1 d . . . . .
H02G H 0.727490 0.771652 0.446463 0.066 Uiso 1 1 calc R U . . .
H02H H 0.644645 0.761196 0.465384 0.066 Uiso 1 1 calc R U . . .
H02I H 0.665862 0.682510 0.432653 0.066 Uiso 1 1 calc R U . . .
C028 C 1.0630(3) 0.5610(2) 0.9989(2) 0.0383(8) Uani 1 1 d . . . . .
C029 C 0.7982(3) 0.8481(2) 0.6207(3) 0.0432(8) Uani 1 1 d . . . . .
H02J H 0.834694 0.879908 0.601680 0.065 Uiso 1 1 calc R U . . .
H02K H 0.837157 0.855023 0.680065 0.065 Uiso 1 1 calc R U . . .
H02L H 0.750592 0.867867 0.618811 0.065 Uiso 1 1 calc R U . . .
C02A C 0.8630(3) 0.3748(2) 0.6286(2) 0.0400(8) Uani 1 1 d . . . . .
H02M H 0.809686 0.325232 0.608704 0.060 Uiso 1 1 calc R U . . .
H02N H 0.882753 0.410985 0.687777 0.060 Uiso 1 1 calc R U . . .
H02O H 0.912038 0.358816 0.627429 0.060 Uiso 1 1 calc R U . . .
C02B C 0.3569(3) -0.0429(3) -0.1080(3) 0.0454(9) Uani 1 1 d . . . . .
H02P H 0.294762 -0.059027 -0.117844 0.068 Uiso 1 1 calc R U . . .
H02Q H 0.399453 -0.006401 -0.047107 0.068 Uiso 1 1 calc R U . . .
H02R H 0.369776 -0.092406 -0.122308 0.068 Uiso 1 1 calc R U . . .
C02C C 1.2042(3) 0.9882(3) 1.0125(3) 0.0487(10) Uani 1 1 d . . . . .
H02S H 1.175820 0.955372 0.952448 0.058 Uiso 1 1 calc R U . . .
C02D C 0.3216(3) 0.2443(2) -0.0443(3) 0.0404(8) Uani 1 1 d . . . . .
H02T H 0.348339 0.201822 -0.042566 0.048 Uiso 1 1 calc R U . . .
C02E C 1.2188(3) 1.0055(3) 1.1529(3) 0.0429(8) Uani 1 1 d . . . . .
C02F C 0.3464(3) 0.2939(3) 0.0478(3) 0.0485(9) Uani 1 1 d . . . . .
H02U H 0.317201 0.257827 0.068977 0.073 Uiso 1 1 calc R U . . .
H02V H 0.325611 0.339226 0.048776 0.073 Uiso 1 1 calc R U . . .
H02W H 0.412290 0.316517 0.085141 0.073 Uiso 1 1 calc R U . . .
C02G C 0.7084(3) 0.1906(3) -0.1403(3) 0.0402(8) Uani 1 1 d . . . . .
H02X H 0.754869 0.244281 -0.123117 0.060 Uiso 1 1 calc R U . . .
H02Y H 0.658525 0.174302 -0.198565 0.060 Uiso 1 1 calc R U . . .
H02Z H 0.734971 0.149073 -0.139957 0.060 Uiso 1 1 calc R U . . .
C02H C 0.4521(4) 0.3400(3) -0.2590(3) 0.0513(11) Uani 1 1 d . . . . .
H010 H 0.494179 0.347610 -0.281822 0.077 Uiso 1 1 calc R U . . .
H011 H 0.416816 0.373652 -0.272231 0.077 Uiso 1 1 calc R U . . .
H012 H 0.411074 0.281620 -0.285924 0.077 Uiso 1 1 calc R U . . .
C02I C 1.0533(3) 0.5841(3) 0.6476(3) 0.0437(8) Uani 1 1 d . . . . .
H013 H 1.115925 0.607799 0.665328 0.052 Uiso 1 1 calc R U . . .
C02J C 1.0931(3) 0.7551(3) 0.7765(3) 0.0513(10) Uani 1 1 d . . . . .
H014 H 1.108622 0.814781 0.798458 0.077 Uiso 1 1 calc R U . . .
H015 H 1.148323 0.744891 0.788235 0.077 Uiso 1 1 calc R U . . .
H016 H 1.064176 0.730377 0.805417 0.077 Uiso 1 1 calc R U . . .
C02K C 0.3388(4) 0.3629(3) -0.0933(3) 0.0506(11) Uani 1 1 d . . . . .
H017 H 0.295150 0.379585 -0.083936 0.061 Uiso 1 1 calc R U . . .
C02L C 0.8078(3) 0.3675(3) 0.4764(2) 0.0466(9) Uani 1 1 d . . . . .
H018 H 0.754838 0.317245 0.455413 0.070 Uiso 1 1 calc R U . . .
H019 H 0.856984 0.352585 0.473895 0.070 Uiso 1 1 calc R U . . .
H01I H 0.791686 0.398543 0.440053 0.070 Uiso 1 1 calc R U . . .
C02M C 1.2844(3) 1.0841(3) 1.1866(3) 0.0580(11) Uani 1 1 d . . . . .
H01O H 1.311738 1.117761 1.246338 0.070 Uiso 1 1 calc R U . . .
C02N C 0.3952(3) -0.2209(3) -0.4854(3) 0.0532(10) Uani 1 1 d . . . . .
C02O C 1.0705(3) 0.7505(3) 0.6301(3) 0.0518(10) Uani 1 1 d . . . . .
H01Q H 1.082309 0.809449 0.646209 0.078 Uiso 1 1 calc R U . . .
H01S H 1.028896 0.720654 0.567733 0.078 Uiso 1 1 calc R U . . .
H01U H 1.127684 0.743239 0.644907 0.078 Uiso 1 1 calc R U . . .
C02P C 1.1917(4) 0.9729(3) 1.2105(3) 0.0595(12) Uani 1 1 d . . . . .
H01V H 1.246251 0.982595 1.262728 0.089 Uiso 1 1 calc R U . . .
H01X H 1.154642 0.913430 1.179425 0.089 Uiso 1 1 calc R U . . .
H01Y H 1.156736 1.001322 1.226713 0.089 Uiso 1 1 calc R U . . .
C02Q C 1.2705(4) 1.0661(3) 1.0476(4) 0.0608(13) Uani 1 1 d . . . . .
H020 H 1.288641 1.086649 1.011831 0.073 Uiso 1 1 calc R U . . .
C02R C 0.3893(4) 0.3965(3) -0.1231(3) 0.0538(11) Uani 1 1 d . . . . .
H021 H 0.388919 0.442294 -0.139128 0.065 Uiso 1 1 calc R U . . .
C02S C 0.2203(3) 0.1995(3) -0.1035(3) 0.0577(12) Uani 1 1 d . . . . .
H022 H 0.195574 0.161391 -0.081571 0.087 Uiso 1 1 calc R U . . .
H024 H 0.207711 0.168256 -0.161873 0.087 Uiso 1 1 calc R U . . .
H025 H 0.192103 0.239676 -0.105569 0.087 Uiso 1 1 calc R U . . .
C02U C 0.5728(5) 0.4559(3) -0.1159(3) 0.0675(15) Uani 1 1 d . . . . .
H027 H 0.615468 0.463206 -0.138075 0.101 Uiso 1 1 calc R U . . .
H028 H 0.606264 0.470235 -0.053506 0.101 Uiso 1 1 calc R U . . .
H029 H 0.540150 0.491965 -0.127003 0.101 Uiso 1 1 calc R U . . .
C02V C 0.3982(4) -0.2816(4) -0.5457(4) 0.0642(13) Uani 1 1 d . . . . .
H030 H 0.427948 -0.316187 -0.528075 0.077 Uiso 1 1 calc R U . . .
C02W C 0.4421(4) -0.2078(4) -0.3908(4) 0.0692(14) Uani 1 1 d . . . . .
H031 H 0.410909 -0.185491 -0.362702 0.104 Uiso 1 1 calc R U . . .
H032 H 0.505248 -0.168813 -0.362271 0.104 Uiso 1 1 calc R U . . .
H033 H 0.440421 -0.260691 -0.386280 0.104 Uiso 1 1 calc R U . . .
C02X C 0.3501(3) -0.1727(3) -0.5129(4) 0.0604(13) Uani 1 1 d . . . . .
H034 H 0.347229 -0.131080 -0.472063 0.073 Uiso 1 1 calc R U . . .
C02Y C 0.3091(4) -0.1839(3) -0.5987(5) 0.0709(16) Uani 1 1 d . . . . .
H035 H 0.278090 -0.150189 -0.616368 0.085 Uiso 1 1 calc R U . . .
C030 C 1.3107(4) 1.1144(3) 1.1344(4) 0.0665(14) Uani 1 1 d . . . . .
H03A H 1.356323 1.168180 1.158463 0.080 Uiso 1 1 calc R U . . .
C032 C 0.3127(5) -0.2432(5) -0.6587(5) 0.0834(19) Uani 1 1 d . . . . .
H03C H 0.284500 -0.250813 -0.717855 0.100 Uiso 1 1 calc R U . . .
C034 C 0.3583(5) -0.2921(5) -0.6314(5) 0.087(2) Uani 1 1 d . . . . .
H03F H 0.362021 -0.333000 -0.672171 0.105 Uiso 1 1 calc R U . . .
C1_2 C 1.0365(5) 0.7879(4) 0.4198(5) 0.0542(18) Uani 0.368(6) 1 d G U P A 1
C2_2 C 0.9963(4) 0.8099(5) 0.3503(5) 0.0507(18) Uani 0.368(6) 1 d G U P A 1
H2_2 H 0.935561 0.776551 0.305740 0.061 Uiso 0.368(6) 1 calc R U P A 1
C3_2 C 1.0457(5) 0.8809(5) 0.3465(5) 0.0480(17) Uani 0.368(6) 1 d G U P A 1
H3_2 H 1.018401 0.895831 0.299300 0.058 Uiso 0.368(6) 1 calc R U P A 1
C4_2 C 1.1352(5) 0.9300(5) 0.4122(6) 0.0507(17) Uani 0.368(6) 1 d G U P A 1
H4_2 H 1.168730 0.978216 0.409562 0.061 Uiso 0.368(6) 1 calc R U P A 1
C5_2 C 1.1755(4) 0.9080(6) 0.4817(6) 0.054(2) Uani 0.368(6) 1 d G U P A 1
H5_2 H 1.236231 0.941309 0.526260 0.064 Uiso 0.368(6) 1 calc R U P A 1
C6_2 C 1.1261(5) 0.8369(6) 0.4855(5) 0.0556(19) Uani 0.368(6) 1 d G U P A 1
H6_2 H 1.153392 0.822025 0.532704 0.067 Uiso 0.368(6) 1 calc R U P A 1
C7_2 C 0.9830(8) 0.7107(6) 0.4240(8) 0.121(5) Uani 0.368(6) 1 d G U P A 1
H7A_2 H 0.920256 0.705662 0.404147 0.181 Uiso 0.368(6) 1 calc R U P A 1
H7B_2 H 1.010468 0.714713 0.483792 0.181 Uiso 0.368(6) 1 calc R U P A 1
H7C_2 H 0.983631 0.662013 0.386747 0.181 Uiso 0.368(6) 1 calc R U P A 1
C1_21 C 1.0212(2) 0.8103(2) 0.3754(2) 0.0476(13) Uani 0.632(6) 1 d G U P A 2
C2_21 C 1.0178(3) 0.8551(3) 0.3231(2) 0.0528(14) Uani 0.632(6) 1 d G U P A 2
H2_21 H 0.964346 0.837618 0.269512 0.063 Uiso 0.632(6) 1 calc R U P A 2
C3_21 C 1.0933(3) 0.9258(3) 0.3497(3) 0.0539(14) Uani 0.632(6) 1 d G U P A 2
H3_21 H 1.091096 0.956197 0.314220 0.065 Uiso 0.632(6) 1 calc R U P A 2
C4_21 C 1.1722(3) 0.9516(3) 0.4286(3) 0.0555(14) Uani 0.632(6) 1 d G U P A 2
H4_21 H 1.223420 0.999508 0.446702 0.067 Uiso 0.632(6) 1 calc R U P A 2
C5_21 C 1.1755(3) 0.9067(3) 0.4809(3) 0.0539(15) Uani 0.632(6) 1 d G U P A 2
H5_21 H 1.228993 0.924240 0.534479 0.065 Uiso 0.632(6) 1 calc R U P A 2
C6_21 C 1.1000(3) 0.8361(3) 0.4543(3) 0.0531(13) Uani 0.632(6) 1 d G U P A 2
H6_21 H 1.102240 0.805660 0.489774 0.064 Uiso 0.632(6) 1 calc R U P A 2
C7_21 C 0.9392(3) 0.7336(3) 0.3464(4) 0.069(2) Uani 0.632(6) 1 d G U P A 2
H7A_21 H 0.956570 0.686217 0.344268 0.104 Uiso 0.632(6) 1 calc R U P A 2
H7B_21 H 0.891432 0.722642 0.288830 0.104 Uiso 0.632(6) 1 calc R U P A 2
H7C_21 H 0.916659 0.742448 0.387586 0.104 Uiso 0.632(6) 1 calc R U P A 2
C1_1 C 0.9915(6) 0.7331(5) 1.0712(5) 0.063(2) Uani 0.339(5) 1 d G U P B 1
C3_1 C 0.9002(6) 0.6786(6) 1.0222(5) 0.0575(19) Uani 0.339(5) 1 d G U P B 1
H3_1 H 0.861992 0.680169 0.968934 0.069 Uiso 0.339(5) 1 calc R U P B 1
C2_1 C 0.8652(5) 0.6219(6) 1.0516(6) 0.0601(18) Uani 0.339(5) 1 d G U P B 1
H2_1 H 0.803304 0.584895 1.018287 0.072 Uiso 0.339(5) 1 calc R U P B 1
C4_1 C 0.9216(7) 0.6196(6) 1.1300(6) 0.0565(17) Uani 0.339(5) 1 d G U P B 1
H4_1 H 0.897845 0.581077 1.149961 0.068 Uiso 0.339(5) 1 calc R U P B 1
C5_1 C 1.0128(6) 0.6741(7) 1.1790(5) 0.068(2) Uani 0.339(5) 1 d G U P B 1
H5_1 H 1.051066 0.672543 1.232275 0.082 Uiso 0.339(5) 1 calc R U P B 1
C6_1 C 1.0478(5) 0.7308(6) 1.1496(6) 0.067(2) Uani 0.339(5) 1 d G U P B 1
H6_1 H 1.109748 0.767819 1.182914 0.081 Uiso 0.339(5) 1 calc R U P B 1
C7_1 C 1.0294(9) 0.7947(8) 1.0393(9) 0.123(6) Uani 0.339(5) 1 d G U P B 1
H7A_1 H 1.077363 0.845081 1.088970 0.185 Uiso 0.339(5) 1 calc R U P B 1
H7B_1 H 0.980890 0.808398 1.003186 0.185 Uiso 0.339(5) 1 calc R U P B 1
H7C_1 H 1.054543 0.770484 1.005092 0.185 Uiso 0.339(5) 1 calc R U P B 1
C1_11 C 0.9722(3) 0.6843(3) 1.1063(3) 0.0638(13) Uani 0.661(5) 1 d G U P B 2
C3_11 C 0.8889(3) 0.6543(3) 1.0305(3) 0.0620(15) Uani 0.661(5) 1 d G U P B 2
H3_11 H 0.881576 0.680667 0.990931 0.074 Uiso 0.661(5) 1 calc R U P B 2
C2_11 C 0.8165(3) 0.5855(3) 1.0129(3) 0.0569(13) Uani 0.661(5) 1 d G U P B 2
H2_11 H 0.759946 0.565115 0.961398 0.068 Uiso 0.661(5) 1 calc R U P B 2
C4_11 C 0.8273(3) 0.5466(3) 1.0711(3) 0.0638(15) Uani 0.661(5) 1 d G U P B 2
H4_11 H 0.778105 0.499912 1.059169 0.077 Uiso 0.661(5) 1 calc R U P B 2
C5_11 C 0.9106(4) 0.5766(3) 1.1469(3) 0.0765(18) Uani 0.661(5) 1 d G U P B 2
H5_11 H 0.917890 0.550249 1.186464 0.092 Uiso 0.661(5) 1 calc R U P B 2
C6_11 C 0.9830(3) 0.6454(3) 1.1645(3) 0.0687(16) Uani 0.661(5) 1 d G U P B 2
H6_11 H 1.039518 0.665796 1.215991 0.082 Uiso 0.661(5) 1 calc R U P B 2
C7_11 C 1.0509(4) 0.7590(3) 1.1254(5) 0.091(3) Uani 0.661(5) 1 d G U P B 2
H7A_11 H 1.105648 0.767531 1.176662 0.137 Uiso 0.661(5) 1 calc R U P B 2
H7B_11 H 1.036566 0.808070 1.136094 0.137 Uiso 0.661(5) 1 calc R U P B 2
H7C_11 H 1.061103 0.749661 1.075699 0.137 Uiso 0.661(5) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
F008 Ni05 C015 179.24(12) . . ?
F008 Ni05 C016 88.95(11) . . ?
C015 Ni05 C016 91.77(14) . . ?
F008 Ni05 C011 88.31(11) . . ?
C015 Ni05 C011 90.96(14) . . ?
C016 Ni05 C011 176.48(14) . . ?
F007 Ni06 C01B 176.34(12) . . ?
F007 Ni06 C014 88.53(12) . . ?
C01B Ni06 C014 91.36(14) . . ?
F007 Ni06 C010 88.94(11) . . ?
C01B Ni06 C010 91.25(14) . . ?
C014 Ni06 C010 177.11(15) . . ?
C010 N00R C01L 110.7(3) . . ?
C010 N00R C01P 125.1(3) . . ?
C01L N00R C01P 124.1(3) . . ?
C011 N00S C01Z 110.6(3) . . ?
C011 N00S C01D 124.5(3) . . ?
C01Z N00S C01D 124.8(3) . . ?
C010 N00T C01N 111.3(3) . . ?
C010 N00T C01J 124.8(3) . . ?
C01N N00T C01J 123.9(3) . . ?
C016 N00U C01M 110.9(3) . . ?
C016 N00U C01H 124.3(3) . . ?
C01M N00U C01H 124.7(3) . . ?
C011 N00V C01W 111.0(3) . . ?
C011 N00V C01K 124.9(3) . . ?
C01W N00V C01K 124.1(3) . . ?
C014 N00W C02R 110.5(3) . . ?
C014 N00W C023 123.8(3) . . ?
C02R N00W C023 125.5(3) . . ?
C014 N00X C02K 110.5(3) . . ?
C014 N00X C02D 124.8(3) . . ?
C02K N00X C02D 124.7(3) . . ?
C016 N00Y C02I 111.2(3) . . ?
C016 N00Y C01T 124.2(3) . . ?
C02I N00Y C01T 124.5(3) . . ?
C01E C00Z C017 117.7(3) . . ?
C01E C00Z I001 121.3(2) . . ?
C017 C00Z I001 120.8(2) . . ?
N00T C010 N00R 104.5(3) . . ?
N00T C010 Ni06 128.5(3) . . ?
N00R C010 Ni06 126.7(2) . . ?
N00V C011 N00S 104.8(3) . . ?
N00V C011 Ni05 128.1(2) . . ?
N00S C011 Ni05 127.0(2) . . ?
C028 C012 C01F 117.8(3) . . ?
C028 C012 I003 121.1(3) . . ?
C01F C012 I003 121.0(3) . . ?
C026 C013 C01I 117.2(3) . . ?
C026 C013 I002 121.7(3) . . ?
C01I C013 I002 121.0(3) . . ?
N00W C014 N00X 104.8(3) . . ?
N00W C014 Ni06 126.1(3) . . ?
N00X C014 Ni06 128.7(3) . . ?
C01V C015 C01A 113.5(3) . . ?
C01V C015 Ni05 123.1(3) . . ?
C01A C015 Ni05 123.3(3) . . ?
N00U C016 N00Y 104.3(3) . . ?
N00U C016 Ni05 130.3(3) . . ?
N00Y C016 Ni05 125.3(2) . . ?
F00C C017 C00Z 120.8(3) . . ?
F00C C017 C01E 118.3(3) . 2_777 ?
C00Z C017 C01E 120.8(3) . 2_777 ?
F00I C018 C01G 120.6(3) . . ?
F00I C018 C019 118.5(3) . 2_554 ?
C01G C018 C019 120.9(3) . 2_554 ?
F00F C019 C01G 120.7(3) . . ?
F00F C019 C018 117.8(3) . 2_554 ?
C01G C019 C018 121.6(3) . 2_554 ?
F009 C01A C020 115.7(3) . . ?
F009 C01A C015 119.9(3) . . ?
C020 C01A C015 124.4(3) . . ?
C01O C01B C021 113.4(3) . . ?
C01O C01B Ni06 124.2(3) . . ?
C021 C01B Ni06 122.3(2) . . ?
F00J C01C C01X 120.8(4) . . ?
F00J C01C C020 119.9(4) . . ?
C01X C01C C020 119.2(3) . . ?
N00S C01D C022 110.9(3) . . ?
N00S C01D C024 110.0(3) . . ?
C022 C01D C024 112.1(3) . . ?
N00S C01D H01D 107.9 . . ?
C022 C01D H01D 107.9 . . ?
C024 C01D H01D 107.9 . . ?
F00A C01E C00Z 120.6(3) . . ?
F00A C01E C017 117.9(3) . 2_777 ?
C00Z C01E C017 121.4(3) . 2_777 ?
F00L C01F C012 120.4(3) . . ?
F00L C01F C028 118.7(3) . 2_767 ?
C012 C01F C028 121.0(4) . 2_767 ?
C019 C01G C018 117.5(3) . . ?
C019 C01G I004 120.4(3) . . ?
C018 C01G I004 121.9(3) . . ?
N00U C01H C02L 110.4(3) . . ?
N00U C01H C02A 110.5(3) . . ?
C02L C01H C02A 111.8(3) . . ?
N00U C01H H01H 108.0 . . ?
C02L C01H H01H 108.0 . . ?
C02A C01H H01H 108.0 . . ?
F00B C01I C013 120.3(3) . . ?
F00B C01I C026 118.4(3) . 2_654 ?
C013 C01I C026 121.3(3) . 2_654 ?
N00T C01J C01Y 110.3(3) . . ?
N00T C01J C02G 110.7(3) . . ?
C01Y C01J C02G 112.5(3) . . ?
N00T C01J H01J 107.7 . . ?
C01Y C01J H01J 107.7 . . ?
C02G C01J H01J 107.7 . . ?
N00V C01K C029 110.9(3) . . ?
N00V C01K C027 109.6(3) . . ?
C029 C01K C027 112.5(3) . . ?
N00V C01K H01K 107.9 . . ?
C029 C01K H01K 107.9 . . ?
C027 C01K H01K 107.9 . . ?
C01N C01L N00R 106.6(3) . . ?
C01N C01L H01L 126.7 . . ?
N00R C01L H01L 126.7 . . ?
C02I C01M N00U 106.7(3) . . ?
C02I C01M H01M 126.6 . . ?
N00U C01M H01M 126.6 . . ?
C01L C01N N00T 106.9(3) . . ?
C01L C01N H01N 126.6 . . ?
N00T C01N H01N 126.6 . . ?
F00K C01O C025 116.8(3) . . ?
F00K C01O C01B 119.9(3) . . ?
C025 C01O C01B 123.3(4) . . ?
N00R C01P C01Q 109.7(3) . . ?
N00R C01P C02B 110.7(3) . . ?
C01Q C01P C02B 112.1(3) . . ?
N00R C01P H01P 108.1 . . ?
C01Q C01P H01P 108.1 . . ?
C02B C01P H01P 108.1 . . ?
C01P C01Q H01A 109.5 . . ?
C01P C01Q H01B 109.5 . . ?
H01A C01Q H01B 109.5 . . ?
C01P C01Q H01C 109.5 . . ?
H01A C01Q H01C 109.5 . . ?
H01B C01Q H01C 109.5 . . ?
C02E C01R C02C 120.7(4) . . ?
C02E C01R H01R 119.6 . . ?
C02C C01R H01R 119.6 . . ?
F00N C01S C01U 119.4(3) . . ?
F00N C01S C021 121.3(3) . . ?
C01U C01S C021 119.3(4) . . ?
N00Y C01T C02J 109.8(3) . . ?
N00Y C01T C02O 110.6(3) . . ?
C02J C01T C02O 112.0(4) . . ?
N00Y C01T H01T 108.1 . . ?
C02J C01T H01T 108.1 . . ?
C02O C01T H01T 108.1 . . ?
F00M C01U C025 120.5(4) . . ?
F00M C01U C01S 120.8(4) . . ?
C025 C01U C01S 118.8(3) . . ?
F00G C01V C015 119.8(3) . . ?
F00G C01V C01X 115.7(3) . . ?
C015 C01V C01X 124.5(4) . . ?
C01Z C01W N00V 106.8(3) . . ?
C01Z C01W H01W 126.6 . . ?
N00V C01W H01W 126.6 . . ?
F00P C01X C01C 119.7(3) . . ?
F00P C01X C01V 121.3(4) . . ?
C01C C01X C01V 118.9(4) . . ?
C01J C01Y H01E 109.5 . . ?
C01J C01Y H01F 109.5 . . ?
H01E C01Y H01F 109.5 . . ?
C01J C01Y H01G 109.5 . . ?
H01E C01Y H01G 109.5 . . ?
H01F C01Y H01G 109.5 . . ?
C01W C01Z N00S 106.8(3) . . ?
C01W C01Z H01Z 126.6 . . ?
N00S C01Z H01Z 126.6 . . ?
F00E C020 C01C 119.1(3) . . ?
F00E C020 C01A 121.6(3) . . ?
C01C C020 C01A 119.3(4) . . ?
F00H C021 C01S 116.0(3) . . ?
F00H C021 C01B 119.5(3) . . ?
C01S C021 C01B 124.5(3) . . ?
C01D C022 H02A 109.5 . . ?
C01D C022 H02B 109.5 . . ?
H02A C022 H02B 109.5 . . ?
C01D C022 H02C 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
N00W C023 C02U 110.7(4) . . ?
N00W C023 C02H 109.9(4) . . ?
C02U C023 C02H 112.0(3) . . ?
N00W C023 H023 108.0 . . ?
C02U C023 H023 108.0 . . ?
C02H C023 H023 108.0 . . ?
C01D C024 H02D 109.5 . . ?
C01D C024 H02E 109.5 . . ?
H02D C024 H02E 109.5 . . ?
C01D C024 H02F 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
C01U C025 F00Q 118.5(3) . . ?
C01U C025 C01O 120.5(3) . . ?
F00Q C025 C01O 120.9(4) . . ?
F00D C026 C013 120.9(3) . . ?
F00D C026 C01I 117.6(3) . 2_654 ?
C013 C026 C01I 121.5(3) . 2_654 ?
C01K C027 H02G 109.5 . . ?
C01K C027 H02H 109.5 . . ?
H02G C027 H02H 109.5 . . ?
C01K C027 H02I 109.5 . . ?
H02G C027 H02I 109.5 . . ?
H02H C027 H02I 109.5 . . ?
F00O C028 C012 120.6(3) . . ?
F00O C028 C01F 118.2(4) . 2_767 ?
C012 C028 C01F 121.2(4) . 2_767 ?
C01K C029 H02J 109.5 . . ?
C01K C029 H02K 109.5 . . ?
H02J C029 H02K 109.5 . . ?
C01K C029 H02L 109.5 . . ?
H02J C029 H02L 109.5 . . ?
H02K C029 H02L 109.5 . . ?
C01H C02A H02M 109.5 . . ?
C01H C02A H02N 109.5 . . ?
H02M C02A H02N 109.5 . . ?
C01H C02A H02O 109.5 . . ?
H02M C02A H02O 109.5 . . ?
H02N C02A H02O 109.5 . . ?
C01P C02B H02P 109.5 . . ?
C01P C02B H02Q 109.5 . . ?
H02P C02B H02Q 109.5 . . ?
C01P C02B H02R 109.5 . . ?
H02P C02B H02R 109.5 . . ?
H02Q C02B H02R 109.5 . . ?
C02Q C02C C01R 119.6(5) . . ?
C02Q C02C H02S 120.2 . . ?
C01R C02C H02S 120.2 . . ?
N00X C02D C02S 111.0(4) . . ?
N00X C02D C02F 110.1(3) . . ?
C02S C02D C02F 112.4(3) . . ?
N00X C02D H02T 107.7 . . ?
C02S C02D H02T 107.7 . . ?
C02F C02D H02T 107.7 . . ?
C01R C02E C02M 118.7(4) . . ?
C01R C02E C02P 120.9(4) . . ?
C02M C02E C02P 120.4(4) . . ?
C02D C02F H02U 109.5 . . ?
C02D C02F H02V 109.5 . . ?
H02U C02F H02V 109.5 . . ?
C02D C02F H02W 109.5 . . ?
H02U C02F H02W 109.5 . . ?
H02V C02F H02W 109.5 . . ?
C01J C02G H02X 109.5 . . ?
C01J C02G H02Y 109.5 . . ?
H02X C02G H02Y 109.5 . . ?
C01J C02G H02Z 109.5 . . ?
H02X C02G H02Z 109.5 . . ?
H02Y C02G H02Z 109.5 . . ?
C023 C02H H010 109.5 . . ?
C023 C02H H011 109.5 . . ?
H010 C02H H011 109.5 . . ?
C023 C02H H012 109.5 . . ?
H010 C02H H012 109.5 . . ?
H011 C02H H012 109.5 . . ?
C01M C02I N00Y 106.9(3) . . ?
C01M C02I H013 126.6 . . ?
N00Y C02I H013 126.6 . . ?
C01T C02J H014 109.5 . . ?
C01T C02J H015 109.5 . . ?
H014 C02J H015 109.5 . . ?
C01T C02J H016 109.5 . . ?
H014 C02J H016 109.5 . . ?
H015 C02J H016 109.5 . . ?
C02R C02K N00X 106.8(4) . . ?
C02R C02K H017 126.6 . . ?
N00X C02K H017 126.6 . . ?
C01H C02L H018 109.5 . . ?
C01H C02L H019 109.5 . . ?
H018 C02L H019 109.5 . . ?
C01H C02L H01I 109.5 . . ?
H018 C02L H01I 109.5 . . ?
H019 C02L H01I 109.5 . . ?
C02E C02M C030 120.9(5) . . ?
C02E C02M H01O 119.6 . . ?
C030 C02M H01O 119.6 . . ?
C02X C02N C02V 118.8(5) . . ?
C02X C02N C02W 121.3(5) . . ?
C02V C02N C02W 119.9(5) . . ?
C01T C02O H01Q 109.5 . . ?
C01T C02O H01S 109.5 . . ?
H01Q C02O H01S 109.5 . . ?
C01T C02O H01U 109.5 . . ?
H01Q C02O H01U 109.5 . . ?
H01S C02O H01U 109.5 . . ?
C02E C02P H01V 109.5 . . ?
C02E C02P H01X 109.5 . . ?
H01V C02P H01X 109.5 . . ?
C02E C02P H01Y 109.5 . . ?
H01V C02P H01Y 109.5 . . ?
H01X C02P H01Y 109.5 . . ?
C02C C02Q C030 120.3(5) . . ?
C02C C02Q H020 119.9 . . ?
C030 C02Q H020 119.9 . . ?
C02K C02R N00W 107.4(4) . . ?
C02K C02R H021 126.3 . . ?
N00W C02R H021 126.3 . . ?
C02D C02S H022 109.5 . . ?
C02D C02S H024 109.5 . . ?
H022 C02S H024 109.5 . . ?
C02D C02S H025 109.5 . . ?
H022 C02S H025 109.5 . . ?
H024 C02S H025 109.5 . . ?
C023 C02U H027 109.5 . . ?
C023 C02U H028 109.5 . . ?
H027 C02U H028 109.5 . . ?
C023 C02U H029 109.5 . . ?
H027 C02U H029 109.5 . . ?
H028 C02U H029 109.5 . . ?
C034 C02V C02N 120.3(5) . . ?
C034 C02V H030 119.9 . . ?
C02N C02V H030 119.9 . . ?
C02N C02W H031 109.5 . . ?
C02N C02W H032 109.5 . . ?
H031 C02W H032 109.5 . . ?
C02N C02W H033 109.5 . . ?
H031 C02W H033 109.5 . . ?
H032 C02W H033 109.5 . . ?
C02N C02X C02Y 121.0(5) . . ?
C02N C02X H034 119.5 . . ?
C02Y C02X H034 119.5 . . ?
C032 C02Y C02X 120.7(5) . . ?
C032 C02Y H035 119.7 . . ?
C02X C02Y H035 119.7 . . ?
C02Q C030 C02M 119.7(5) . . ?
C02Q C030 H03A 120.1 . . ?
C02M C030 H03A 120.1 . . ?
C02Y C032 C034 118.7(6) . . ?
C02Y C032 H03C 120.6 . . ?
C034 C032 H03C 120.6 . . ?
C02V C034 C032 120.6(6) . . ?
C02V C034 H03F 119.7 . . ?
C032 C034 H03F 119.7 . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 C7_2 120.0 . . ?
C6_2 C1_2 C7_2 120.0 . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?
C1_2 C7_2 H7A_2 109.5 . . ?
C1_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C1_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C2_21 C1_21 C6_21 120.0 . . ?
C2_21 C1_21 C7_21 120.0 . . ?
C6_21 C1_21 C7_21 120.0 . . ?
C1_21 C2_21 C3_21 120.0 . . ?
C1_21 C2_21 H2_21 120.0 . . ?
C3_21 C2_21 H2_21 120.0 . . ?
C4_21 C3_21 C2_21 120.0 . . ?
C4_21 C3_21 H3_21 120.0 . . ?
C2_21 C3_21 H3_21 120.0 . . ?
C3_21 C4_21 C5_21 120.0 . . ?
C3_21 C4_21 H4_21 120.0 . . ?
C5_21 C4_21 H4_21 120.0 . . ?
C4_21 C5_21 C6_21 120.0 . . ?
C4_21 C5_21 H5_21 120.0 . . ?
C6_21 C5_21 H5_21 120.0 . . ?
C1_21 C6_21 C5_21 120.0 . . ?
C1_21 C6_21 H6_21 120.0 . . ?
C5_21 C6_21 H6_21 120.0 . . ?
C1_21 C7_21 H7A_21 109.5 . . ?
C1_21 C7_21 H7B_21 109.5 . . ?
H7A_21 C7_21 H7B_21 109.5 . . ?
C1_21 C7_21 H7C_21 109.5 . . ?
H7A_21 C7_21 H7C_21 109.5 . . ?
H7B_21 C7_21 H7C_21 109.5 . . ?
C6_1 C1_1 C3_1 120.0 . . ?
C6_1 C1_1 C7_1 120.0 . . ?
C3_1 C1_1 C7_1 120.0 . . ?
C2_1 C3_1 C1_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C1_1 C3_1 H3_1 120.0 . . ?
C3_1 C2_1 C4_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C4_1 C2_1 H2_1 120.0 . . ?
C5_1 C4_1 C2_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C2_1 C4_1 H4_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C1_1 C6_1 C5_1 120.0 . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_11 C1_11 C3_11 120.0 . . ?
C6_11 C1_11 C7_11 120.0 . . ?
C3_11 C1_11 C7_11 120.0 . . ?
C2_11 C3_11 C1_11 120.0 . . ?
C2_11 C3_11 H3_11 120.0 . . ?
C1_11 C3_11 H3_11 120.0 . . ?
C4_11 C2_11 C3_11 120.0 . . ?
C4_11 C2_11 H2_11 120.0 . . ?
C3_11 C2_11 H2_11 120.0 . . ?
C5_11 C4_11 C2_11 120.0 . . ?
C5_11 C4_11 H4_11 120.0 . . ?
C2_11 C4_11 H4_11 120.0 . . ?
C4_11 C5_11 C6_11 120.0 . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C1_11 C6_11 C5_11 120.0 . . ?
C1_11 C6_11 H6_11 120.0 . . ?
C5_11 C6_11 H6_11 120.0 . . ?
C1_11 C7_11 H7A_11 109.5 . . ?
C1_11 C7_11 H7B_11 109.5 . . ?
H7A_11 C7_11 H7B_11 109.5 . . ?
C1_11 C7_11 H7C_11 109.5 . . ?
H7A_11 C7_11 H7C_11 109.5 . . ?
H7B_11 C7_11 H7C_11 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 C00Z 2.099(3) . ?
I002 C013 2.100(3) . ?
I003 C012 2.098(3) . ?
I004 C01G 2.090(3) . ?
Ni05 F008 1.8682(19) . ?
Ni05 C015 1.893(3) . ?
Ni05 C016 1.915(3) . ?
Ni05 C011 1.920(3) . ?
Ni06 F007 1.875(2) . ?
Ni06 C01B 1.886(3) . ?
Ni06 C014 1.911(3) . ?
Ni06 C010 1.916(3) . ?
F009 C01A 1.359(4) . ?
F00A C01E 1.351(4) . ?
F00B C01I 1.345(4) . ?
F00C C017 1.344(4) . ?
F00D C026 1.350(4) . ?
F00E C020 1.345(5) . ?
F00F C019 1.348(4) . ?
F00G C01V 1.351(5) . ?
F00H C021 1.363(4) . ?
F00I C018 1.340(4) . ?
F00J C01C 1.347(4) . ?
F00K C01O 1.353(4) . ?
F00L C01F 1.345(5) . ?
F00M C01U 1.353(4) . ?
F00N C01S 1.347(5) . ?
F00O C028 1.340(5) . ?
F00P C01X 1.336(5) . ?
F00Q C025 1.368(4) . ?
N00R C010 1.362(4) . ?
N00R C01L 1.389(4) . ?
N00R C01P 1.468(4) . ?
N00S C011 1.359(4) . ?
N00S C01Z 1.389(4) . ?
N00S C01D 1.470(5) . ?
N00T C010 1.349(4) . ?
N00T C01N 1.380(5) . ?
N00T C01J 1.470(4) . ?
N00U C016 1.352(4) . ?
N00U C01M 1.389(5) . ?
N00U C01H 1.471(5) . ?
N00V C011 1.357(4) . ?
N00V C01W 1.383(5) . ?
N00V C01K 1.472(5) . ?
N00W C014 1.346(5) . ?
N00W C02R 1.385(5) . ?
N00W C023 1.469(5) . ?
N00X C014 1.350(5) . ?
N00X C02K 1.390(5) . ?
N00X C02D 1.468(5) . ?
N00Y C016 1.354(5) . ?
N00Y C02I 1.381(5) . ?
N00Y C01T 1.474(5) . ?
C00Z C01E 1.372(5) . ?
C00Z C017 1.381(5) . ?
C012 C028 1.376(6) . ?
C012 C01F 1.376(5) . ?
C013 C026 1.369(5) . ?
C013 C01I 1.382(5) . ?
C015 C01V 1.385(5) . ?
C015 C01A 1.388(5) . ?
C017 C01E 1.383(5) 2_777 ?
C018 C01G 1.382(5) . ?
C018 C019 1.387(5) 2_554 ?
C019 C01G 1.372(5) . ?
C01A C020 1.382(5) . ?
C01B C01O 1.386(5) . ?
C01B C021 1.391(5) . ?
C01C C01X 1.376(6) . ?
C01C C020 1.380(6) . ?
C01D C022 1.519(5) . ?
C01D C024 1.524(5) . ?
C01D H01D 1.0000 . ?
C01F C028 1.384(5) 2_767 ?
C01H C02L 1.516(5) . ?
C01H C02A 1.523(5) . ?
C01H H01H 1.0000 . ?
C01I C026 1.389(5) 2_654 ?
C01J C01Y 1.520(5) . ?
C01J C02G 1.521(5) . ?
C01J H01J 1.0000 . ?
C01K C029 1.512(5) . ?
C01K C027 1.519(5) . ?
C01K H01K 1.0000 . ?
C01L C01N 1.347(5) . ?
C01L H01L 0.9500 . ?
C01M C02I 1.336(6) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01O C025 1.377(5) . ?
C01P C01Q 1.523(6) . ?
C01P C02B 1.525(6) . ?
C01P H01P 1.0000 . ?
C01Q H01A 0.9800 . ?
C01Q H01B 0.9800 . ?
C01Q H01C 0.9800 . ?
C01R C02E 1.383(6) . ?
C01R C02C 1.393(6) . ?
C01R H01R 0.9500 . ?
C01S C01U 1.369(6) . ?
C01S C021 1.373(5) . ?
C01T C02J 1.523(6) . ?
C01T C02O 1.529(6) . ?
C01T H01T 1.0000 . ?
C01U C025 1.366(6) . ?
C01V C01X 1.392(5) . ?
C01W C01Z 1.352(6) . ?
C01W H01W 0.9500 . ?
C01Y H01E 0.9800 . ?
C01Y H01F 0.9800 . ?
C01Y H01G 0.9800 . ?
C01Z H01Z 0.9500 . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 C02U 1.519(6) . ?
C023 C02H 1.525(5) . ?
C023 H023 1.0000 . ?
C024 H02D 0.9800 . ?
C024 H02E 0.9800 . ?
C024 H02F 0.9800 . ?
C027 H02G 0.9800 . ?
C027 H02H 0.9800 . ?
C027 H02I 0.9800 . ?
C029 H02J 0.9800 . ?
C029 H02K 0.9800 . ?
C029 H02L 0.9800 . ?
C02A H02M 0.9800 . ?
C02A H02N 0.9800 . ?
C02A H02O 0.9800 . ?
C02B H02P 0.9800 . ?
C02B H02Q 0.9800 . ?
C02B H02R 0.9800 . ?
C02C C02Q 1.377(7) . ?
C02C H02S 0.9500 . ?
C02D C02S 1.511(6) . ?
C02D C02F 1.522(6) . ?
C02D H02T 1.0000 . ?
C02E C02M 1.384(7) . ?
C02E C02P 1.506(6) . ?
C02F H02U 0.9800 . ?
C02F H02V 0.9800 . ?
C02F H02W 0.9800 . ?
C02G H02X 0.9800 . ?
C02G H02Y 0.9800 . ?
C02G H02Z 0.9800 . ?
C02H H010 0.9800 . ?
C02H H011 0.9800 . ?
C02H H012 0.9800 . ?
C02I H013 0.9500 . ?
C02J H014 0.9800 . ?
C02J H015 0.9800 . ?
C02J H016 0.9800 . ?
C02K C02R 1.320(7) . ?
C02K H017 0.9500 . ?
C02L H018 0.9800 . ?
C02L H019 0.9800 . ?
C02L H01I 0.9800 . ?
C02M C030 1.387(8) . ?
C02M H01O 0.9500 . ?
C02N C02X 1.377(7) . ?
C02N C02V 1.382(7) . ?
C02N C02W 1.516(8) . ?
C02O H01Q 0.9800 . ?
C02O H01S 0.9800 . ?
C02O H01U 0.9800 . ?
C02P H01V 0.9800 . ?
C02P H01X 0.9800 . ?
C02P H01Y 0.9800 . ?
C02Q C030 1.377(9) . ?
C02Q H020 0.9500 . ?
C02R H021 0.9500 . ?
C02S H022 0.9800 . ?
C02S H024 0.9800 . ?
C02S H025 0.9800 . ?
C02U H027 0.9800 . ?
C02U H028 0.9800 . ?
C02U H029 0.9800 . ?
C02V C034 1.378(9) . ?
C02V H030 0.9500 . ?
C02W H031 0.9800 . ?
C02W H032 0.9800 . ?
C02W H033 0.9800 . ?
C02X C02Y 1.377(9) . ?
C02X H034 0.9500 . ?
C02Y C032 1.368(10) . ?
C02Y H035 0.9500 . ?
C030 H03A 0.9500 . ?
C032 C034 1.392(9) . ?
C032 H03C 0.9500 . ?
C034 H03F 0.9500 . ?
C1_2 C2_2 1.4000 . ?
C1_2 C6_2 1.4000 . ?
C1_2 C7_2 1.5200 . ?
C2_2 C3_2 1.4000 . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.4000 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.4000 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.4000 . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C1_21 C2_21 1.4000 . ?
C1_21 C6_21 1.4000 . ?
C1_21 C7_21 1.5200 . ?
C2_21 C3_21 1.4000 . ?
C2_21 H2_21 0.9500 . ?
C3_21 C4_21 1.4000 . ?
C3_21 H3_21 0.9500 . ?
C4_21 C5_21 1.4000 . ?
C4_21 H4_21 0.9500 . ?
C5_21 C6_21 1.4000 . ?
C5_21 H5_21 0.9500 . ?
C6_21 H6_21 0.9500 . ?
C7_21 H7A_21 0.9800 . ?
C7_21 H7B_21 0.9800 . ?
C7_21 H7C_21 0.9800 . ?
C1_1 C6_1 1.4000 . ?
C1_1 C3_1 1.4000 . ?
C1_1 C7_1 1.5199 . ?
C3_1 C2_1 1.4000 . ?
C3_1 H3_1 0.9500 . ?
C2_1 C4_1 1.4001 . ?
C2_1 H2_1 0.9500 . ?
C4_1 C5_1 1.4000 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.4000 . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C1_11 C6_11 1.3999 . ?
C1_11 C3_11 1.4001 . ?
C1_11 C7_11 1.5200 . ?
C3_11 C2_11 1.4000 . ?
C3_11 H3_11 0.9500 . ?
C2_11 C4_11 1.4000 . ?
C2_11 H2_11 0.9500 . ?
C4_11 C5_11 1.4000 . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.4000 . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C7_11 H7A_11 0.9800 . ?
C7_11 H7B_11 0.9800 . ?
C7_11 H7C_11 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C01N N00T C010 N00R 0.6(4) . . . . ?
C01J N00T C010 N00R -178.0(3) . . . . ?
C01N N00T C010 Ni06 -174.3(3) . . . . ?
C01J N00T C010 Ni06 7.1(5) . . . . ?
C01L N00R C010 N00T -0.4(4) . . . . ?
C01P N00R C010 N00T -178.0(3) . . . . ?
C01L N00R C010 Ni06 174.6(2) . . . . ?
C01P N00R C010 Ni06 -3.0(5) . . . . ?
C01W N00V C011 N00S 0.0(4) . . . . ?
C01K N00V C011 N00S 179.9(3) . . . . ?
C01W N00V C011 Ni05 -175.6(2) . . . . ?
C01K N00V C011 Ni05 4.4(5) . . . . ?
C01Z N00S C011 N00V -0.2(4) . . . . ?
C01D N00S C011 N00V -176.9(3) . . . . ?
C01Z N00S C011 Ni05 175.5(2) . . . . ?
C01D N00S C011 Ni05 -1.3(5) . . . . ?
C02R N00W C014 N00X -0.7(4) . . . . ?
C023 N00W C014 N00X -176.6(3) . . . . ?
C02R N00W C014 Ni06 172.2(3) . . . . ?
C023 N00W C014 Ni06 -3.7(5) . . . . ?
C02K N00X C014 N00W 0.9(4) . . . . ?
C02D N00X C014 N00W -179.8(3) . . . . ?
C02K N00X C014 Ni06 -171.8(3) . . . . ?
C02D N00X C014 Ni06 7.6(5) . . . . ?
C016 Ni05 C015 C01V -69.8(3) . . . . ?
C011 Ni05 C015 C01V 108.0(3) . . . . ?
C016 Ni05 C015 C01A 112.4(3) . . . . ?
C011 Ni05 C015 C01A -69.9(3) . . . . ?
C01M N00U C016 N00Y -0.1(4) . . . . ?
C01H N00U C016 N00Y 178.7(3) . . . . ?
C01M N00U C016 Ni05 -177.5(3) . . . . ?
C01H N00U C016 Ni05 1.4(5) . . . . ?
C02I N00Y C016 N00U -0.2(4) . . . . ?
C01T N00Y C016 N00U -176.3(3) . . . . ?
C02I N00Y C016 Ni05 177.3(3) . . . . ?
C01T N00Y C016 Ni05 1.2(5) . . . . ?
C01E C00Z C017 F00C -179.6(3) . . . . ?
I001 C00Z C017 F00C -4.7(4) . . . . ?
C01E C00Z C017 C01E -0.6(5) . . . 2_777 ?
I001 C00Z C017 C01E 174.3(3) . . . 2_777 ?
C01V C015 C01A F009 178.4(3) . . . . ?
Ni05 C015 C01A F009 -3.5(4) . . . . ?
C01V C015 C01A C020 -1.7(5) . . . . ?
Ni05 C015 C01A C020 176.3(3) . . . . ?
C014 Ni06 C01B C01O 109.8(3) . . . . ?
C010 Ni06 C01B C01O -69.0(3) . . . . ?
C014 Ni06 C01B C021 -73.2(3) . . . . ?
C010 Ni06 C01B C021 108.0(3) . . . . ?
C011 N00S C01D C022 -125.3(3) . . . . ?
C01Z N00S C01D C022 58.3(4) . . . . ?
C011 N00S C01D C024 110.2(4) . . . . ?
C01Z N00S C01D C024 -66.1(4) . . . . ?
C017 C00Z C01E F00A 178.5(3) . . . . ?
I001 C00Z C01E F00A 3.6(4) . . . . ?
C017 C00Z C01E C017 0.6(6) . . . 2_777 ?
I001 C00Z C01E C017 -174.2(3) . . . 2_777 ?
C028 C012 C01F F00L 179.8(3) . . . . ?
I003 C012 C01F F00L 2.4(5) . . . . ?
C028 C012 C01F C028 0.0(6) . . . 2_767 ?
I003 C012 C01F C028 -177.3(3) . . . 2_767 ?
F00F C019 C01G C018 179.8(3) . . . . ?
C018 C019 C01G C018 -0.5(5) 2_554 . . . ?
F00F C019 C01G I004 4.4(4) . . . . ?
C018 C019 C01G I004 -176.0(3) 2_554 . . . ?
F00I C018 C01G C019 179.8(3) . . . . ?
C019 C018 C01G C019 0.5(5) 2_554 . . . ?
F00I C018 C01G I004 -4.8(4) . . . . ?
C019 C018 C01G I004 175.9(3) 2_554 . . . ?
C016 N00U C01H C02L 111.4(4) . . . . ?
C01M N00U C01H C02L -70.0(4) . . . . ?
C016 N00U C01H C02A -124.3(3) . . . . ?
C01M N00U C01H C02A 54.3(4) . . . . ?
C026 C013 C01I F00B -179.7(3) . . . . ?
I002 C013 C01I F00B -1.6(5) . . . . ?
C026 C013 C01I C026 -0.4(6) . . . 2_654 ?
I002 C013 C01I C026 177.7(3) . . . 2_654 ?
C010 N00T C01J C01Y 108.0(4) . . . . ?
C01N N00T C01J C01Y -70.4(4) . . . . ?
C010 N00T C01J C02G -126.8(3) . . . . ?
C01N N00T C01J C02G 54.8(4) . . . . ?
C011 N00V C01K C029 -123.0(4) . . . . ?
C01W N00V C01K C029 56.9(4) . . . . ?
C011 N00V C01K C027 112.2(4) . . . . ?
C01W N00V C01K C027 -67.8(4) . . . . ?
C010 N00R C01L C01N 0.0(4) . . . . ?
C01P N00R C01L C01N 177.7(3) . . . . ?
C016 N00U C01M C02I 0.4(4) . . . . ?
C01H N00U C01M C02I -178.4(3) . . . . ?
N00R C01L C01N N00T 0.3(4) . . . . ?
C010 N00T C01N C01L -0.6(4) . . . . ?
C01J N00T C01N C01L 178.0(3) . . . . ?
C021 C01B C01O F00K 179.1(3) . . . . ?
Ni06 C01B C01O F00K -3.6(5) . . . . ?
C021 C01B C01O C025 -0.6(5) . . . . ?
Ni06 C01B C01O C025 176.6(3) . . . . ?
C010 N00R C01P C01Q 114.9(4) . . . . ?
C01L N00R C01P C01Q -62.5(4) . . . . ?
C010 N00R C01P C02B -120.9(4) . . . . ?
C01L N00R C01P C02B 61.7(4) . . . . ?
C016 N00Y C01T C02J 110.4(4) . . . . ?
C02I N00Y C01T C02J -65.2(5) . . . . ?
C016 N00Y C01T C02O -125.5(4) . . . . ?
C02I N00Y C01T C02O 58.8(5) . . . . ?
F00N C01S C01U F00M 0.6(5) . . . . ?
C021 C01S C01U F00M -179.1(3) . . . . ?
F00N C01S C01U C025 178.9(3) . . . . ?
C021 C01S C01U C025 -0.8(5) . . . . ?
C01A C015 C01V F00G -179.5(3) . . . . ?
Ni05 C015 C01V F00G 2.4(5) . . . . ?
C01A C015 C01V C01X 2.9(5) . . . . ?
Ni05 C015 C01V C01X -175.1(3) . . . . ?
C011 N00V C01W C01Z 0.2(4) . . . . ?
C01K N00V C01W C01Z -179.8(3) . . . . ?
F00J C01C C01X F00P 0.0(6) . . . . ?
C020 C01C C01X F00P 179.3(3) . . . . ?
F00J C01C C01X C01V 179.1(3) . . . . ?
C020 C01C C01X C01V -1.5(6) . . . . ?
F00G C01V C01X F00P 0.1(6) . . . . ?
C015 C01V C01X F00P 177.7(4) . . . . ?
F00G C01V C01X C01C -179.0(3) . . . . ?
C015 C01V C01X C01C -1.4(6) . . . . ?
N00V C01W C01Z N00S -0.3(4) . . . . ?
C011 N00S C01Z C01W 0.3(4) . . . . ?
C01D N00S C01Z C01W 177.0(3) . . . . ?
F00J C01C C020 F00E 1.9(5) . . . . ?
C01X C01C C020 F00E -177.4(3) . . . . ?
F00J C01C C020 C01A -178.0(3) . . . . ?
C01X C01C C020 C01A 2.6(5) . . . . ?
F009 C01A C020 F00E -1.1(5) . . . . ?
C015 C01A C020 F00E 179.1(3) . . . . ?
F009 C01A C020 C01C 178.9(3) . . . . ?
C015 C01A C020 C01C -0.9(5) . . . . ?
F00N C01S C021 F00H 0.3(5) . . . . ?
C01U C01S C021 F00H -180.0(3) . . . . ?
F00N C01S C021 C01B 178.9(3) . . . . ?
C01U C01S C021 C01B -1.4(6) . . . . ?
C01O C01B C021 F00H -179.4(3) . . . . ?
Ni06 C01B C021 F00H 3.3(5) . . . . ?
C01O C01B C021 C01S 2.0(5) . . . . ?
Ni06 C01B C021 C01S -175.2(3) . . . . ?
C014 N00W C023 C02U -129.3(4) . . . . ?
C02R N00W C023 C02U 55.4(5) . . . . ?
C014 N00W C023 C02H 106.4(4) . . . . ?
C02R N00W C023 C02H -68.9(5) . . . . ?
F00M C01U C025 F00Q 0.3(5) . . . . ?
C01S C01U C025 F00Q -178.0(3) . . . . ?
F00M C01U C025 C01O -179.5(3) . . . . ?
C01S C01U C025 C01O 2.2(5) . . . . ?
F00K C01O C025 C01U 178.8(3) . . . . ?
C01B C01O C025 C01U -1.5(6) . . . . ?
F00K C01O C025 F00Q -1.1(5) . . . . ?
C01B C01O C025 F00Q 178.7(3) . . . . ?
C01I C013 C026 F00D -179.1(3) . . . . ?
I002 C013 C026 F00D 2.7(5) . . . . ?
C01I C013 C026 C01I 0.4(6) . . . 2_654 ?
I002 C013 C026 C01I -177.7(3) . . . 2_654 ?
C01F C012 C028 F00O 179.0(3) . . . . ?
I003 C012 C028 F00O -3.7(5) . . . . ?
C01F C012 C028 C01F 0.0(6) . . . 2_767 ?
I003 C012 C028 C01F 177.3(3) . . . 2_767 ?
C02E C01R C02C C02Q 1.0(6) . . . . ?
C014 N00X C02D C02S -119.7(4) . . . . ?
C02K N00X C02D C02S 59.6(5) . . . . ?
C014 N00X C02D C02F 115.2(4) . . . . ?
C02K N00X C02D C02F -65.5(5) . . . . ?
C02C C01R C02E C02M 0.0(6) . . . . ?
C02C C01R C02E C02P -179.9(4) . . . . ?
N00U C01M C02I N00Y -0.5(4) . . . . ?
C016 N00Y C02I C01M 0.4(4) . . . . ?
C01T N00Y C02I C01M 176.6(3) . . . . ?
C014 N00X C02K C02R -0.7(5) . . . . ?
C02D N00X C02K C02R 179.9(4) . . . . ?
C01R C02E C02M C030 -0.8(6) . . . . ?
C02P C02E C02M C030 179.1(4) . . . . ?
C01R C02C C02Q C030 -1.1(6) . . . . ?
N00X C02K C02R N00W 0.3(5) . . . . ?
C014 N00W C02R C02K 0.3(5) . . . . ?
C023 N00W C02R C02K 176.1(4) . . . . ?
C02X C02N C02V C034 1.3(8) . . . . ?
C02W C02N C02V C034 -177.9(6) . . . . ?
C02V C02N C02X C02Y -0.4(7) . . . . ?
C02W C02N C02X C02Y 178.8(5) . . . . ?
C02N C02X C02Y C032 -0.3(8) . . . . ?
C02C C02Q C030 C02M 0.2(7) . . . . ?
C02E C02M C030 C02Q 0.7(7) . . . . ?
C02X C02Y C032 C034 0.1(9) . . . . ?
C02N C02V C034 C032 -1.5(11) . . . . ?
C02Y C032 C034 C02V 0.8(11) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C7_2 C1_2 C2_2 C3_2 180.0 . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
C7_2 C1_2 C6_2 C5_2 180.0 . . . . ?
C6_21 C1_21 C2_21 C3_21 0.0 . . . . ?
C7_21 C1_21 C2_21 C3_21 180.0 . . . . ?
C1_21 C2_21 C3_21 C4_21 0.0 . . . . ?
C2_21 C3_21 C4_21 C5_21 0.0 . . . . ?
C3_21 C4_21 C5_21 C6_21 0.0 . . . . ?
C2_21 C1_21 C6_21 C5_21 0.0 . . . . ?
C7_21 C1_21 C6_21 C5_21 180.0 . . . . ?
C4_21 C5_21 C6_21 C1_21 0.0 . . . . ?
C6_1 C1_1 C3_1 C2_1 0.0 . . . . ?
C7_1 C1_1 C3_1 C2_1 180.0 . . . . ?
C1_1 C3_1 C2_1 C4_1 0.0 . . . . ?
C3_1 C2_1 C4_1 C5_1 0.0 . . . . ?
C2_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C3_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C7_1 C1_1 C6_1 C5_1 180.0 . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C6_11 C1_11 C3_11 C2_11 0.0 . . . . ?
C7_11 C1_11 C3_11 C2_11 180.0 . . . . ?
C1_11 C3_11 C2_11 C4_11 0.0 . . . . ?
C3_11 C2_11 C4_11 C5_11 0.0 . . . . ?
C2_11 C4_11 C5_11 C6_11 0.0 . . . . ?
C3_11 C1_11 C6_11 C5_11 0.0 . . . . ?
C7_11 C1_11 C6_11 C5_11 180.0 . . . . ?
C4_11 C5_11 C6_11 C1_11 0.0 . . . . ?
