# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2214531'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H40 F6 N4 Ni, 0.5(C6 H14)'
_chemical_formula_sum            'C31 H47 F6 N4 Ni'
_chemical_formula_weight         648.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3574(3)
_cell_length_b                   11.4628(3)
_cell_length_c                   12.8226(3)
_cell_angle_alpha                102.524(2)
_cell_angle_beta                 91.226(2)
_cell_angle_gamma                93.168(2)
_cell_volume                     1626.18(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    12879
_cell_measurement_theta_min      2.1360
_cell_measurement_theta_max      30.6480

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             686
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            21609
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.163
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6645
_reflns_number_gt                5862
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+1.0326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6645
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.29780(2) 0.37021(2) 0.71452(2) 0.01591(8) Uani 1 1 d . . . . .
C1 C 0.15435(17) 0.27189(17) 0.70510(14) 0.0186(4) Uani 1 1 d . . . . .
N1 N 0.44120(14) 0.21211(14) 0.80923(12) 0.0188(3) Uani 1 1 d . . . . .
F1 F 0.43904(10) 0.46716(10) 0.72896(9) 0.0243(3) Uani 1 1 d . . . . .
F3 F 0.03874(12) -0.03902(11) 0.59822(11) 0.0337(3) Uani 1 1 d . . . . .
C3 C 0.04285(19) 0.07639(18) 0.65214(17) 0.0257(4) Uani 1 1 d . . . . .
N3 N 0.19738(14) 0.55116(14) 0.61104(12) 0.0188(3) Uani 1 1 d . . . . .
F2 F 0.22908(11) 0.10331(10) 0.58784(9) 0.0277(3) Uani 1 1 d . . . . .
C2 C 0.14040(17) 0.15286(18) 0.64914(15) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.34905(14) 0.32935(14) 0.93048(12) 0.0180(3) Uani 1 1 d . . . . .
F5 F -0.13438(11) 0.27680(12) 0.83108(12) 0.0388(3) Uani 1 1 d . . . . .
C5 C -0.04404(18) 0.23461(19) 0.76986(17) 0.0263(4) Uani 1 1 d . . . . .
F4 F -0.14557(12) 0.04394(13) 0.72184(13) 0.0442(4) Uani 1 1 d . . . . .
C4 C -0.05046(19) 0.1173(2) 0.71434(18) 0.0290(5) Uani 1 1 d . . . . .
N4 N 0.27595(14) 0.41222(14) 0.49847(12) 0.0177(3) Uani 1 1 d . . . . .
F6 F 0.05114(10) 0.42324(10) 0.81957(9) 0.0254(3) Uani 1 1 d . . . . .
C6 C 0.05495(17) 0.30796(17) 0.76256(15) 0.0213(4) Uani 1 1 d . . . . .
C9 C 0.42228(17) 0.26537(18) 0.98377(15) 0.0213(4) Uani 1 1 d . . . . .
C8 C 0.48094(18) 0.19211(18) 0.90781(16) 0.0217(4) Uani 1 1 d . . . . .
C7 C 0.36106(16) 0.29753(16) 0.82329(14) 0.0169(4) Uani 1 1 d . . . . .
C10 C 0.48032(18) 0.15743(18) 0.70109(15) 0.0230(4) Uani 1 1 d . . . . .
H10 H 0.427291 0.183553 0.650515 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6033(2) 0.2058(2) 0.68258(19) 0.0371(5) Uani 1 1 d . . . . .
H11A H 0.622647 0.176234 0.609470 0.056 Uiso 1 1 calc R U . . .
H11B H 0.659197 0.180217 0.728839 0.056 Uiso 1 1 calc R U . . .
H11C H 0.605806 0.291738 0.697722 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4658(2) 0.0210(2) 0.67633(19) 0.0361(5) Uani 1 1 d . . . . .
H12A H 0.473112 -0.009486 0.601023 0.054 Uiso 1 1 calc R U . . .
H12B H 0.389406 -0.003657 0.697420 0.054 Uiso 1 1 calc R U . . .
H12C H 0.525748 -0.009835 0.714969 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4328(2) 0.2806(2) 1.10281(16) 0.0294(5) Uani 1 1 d . . . . .
H14A H 0.479860 0.219776 1.119863 0.044 Uiso 1 1 calc R U . . .
H14B H 0.355604 0.273501 1.130832 0.044 Uiso 1 1 calc R U . . .
H14C H 0.469503 0.358093 1.133948 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5732(2) 0.1082(2) 0.92143(18) 0.0322(5) Uani 1 1 d . . . . .
H13A H 0.596931 0.121455 0.995577 0.048 Uiso 1 1 calc R U . . .
H13B H 0.640247 0.122044 0.880417 0.048 Uiso 1 1 calc R U . . .
H13C H 0.541726 0.027119 0.897035 0.048 Uiso 1 1 calc R U . . .
C15 C 0.27144(17) 0.42570(17) 0.97715(15) 0.0199(4) Uani 1 1 d . . . . .
H15 H 0.237574 0.454187 0.916978 0.024 Uiso 1 1 calc R U . . .
C16 C 0.34149(19) 0.53267(19) 1.04688(17) 0.0276(5) Uani 1 1 d . . . . .
H16A H 0.290175 0.596496 1.069544 0.041 Uiso 1 1 calc R U . . .
H16B H 0.403890 0.559240 1.006614 0.041 Uiso 1 1 calc R U . . .
H16C H 0.374544 0.509660 1.108419 0.041 Uiso 1 1 calc R U . . .
C17 C 0.16784(18) 0.3786(2) 1.03308(16) 0.0267(4) Uani 1 1 d . . . . .
H17A H 0.116105 0.441834 1.056779 0.040 Uiso 1 1 calc R U . . .
H17B H 0.196734 0.350521 1.093529 0.040 Uiso 1 1 calc R U . . .
H17C H 0.125443 0.313926 0.984141 0.040 Uiso 1 1 calc R U . . .
C18 C 0.24924(16) 0.44590(16) 0.60273(14) 0.0168(4) Uani 1 1 d . . . . .
C19 C 0.19313(17) 0.58473(18) 0.51214(15) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.24298(17) 0.49737(18) 0.44155(15) 0.0204(4) Uani 1 1 d . . . . .
C21 C 0.17170(18) 0.62381(17) 0.71715(15) 0.0214(4) Uani 1 1 d . . . . .
H21 H 0.176488 0.570915 0.767553 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2674(2) 0.7237(2) 0.75271(18) 0.0339(5) Uani 1 1 d . . . . .
H22A H 0.254686 0.764635 0.824832 0.051 Uiso 1 1 calc R U . . .
H22B H 0.264731 0.779171 0.706510 0.051 Uiso 1 1 calc R U . . .
H22C H 0.343244 0.690182 0.749225 0.051 Uiso 1 1 calc R U . . .
C23 C 0.0468(2) 0.6672(2) 0.72252(19) 0.0326(5) Uani 1 1 d . . . . .
H23A H 0.026681 0.693088 0.795920 0.049 Uiso 1 1 calc R U . . .
H23B H -0.007823 0.603030 0.687632 0.049 Uiso 1 1 calc R U . . .
H23C H 0.043020 0.732924 0.687370 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1399(2) 0.6949(2) 0.49279(18) 0.0335(5) Uani 1 1 d . . . . .
H24A H 0.156703 0.704163 0.421880 0.050 Uiso 1 1 calc R U . . .
H24B H 0.172729 0.763523 0.543929 0.050 Uiso 1 1 calc R U . . .
H24C H 0.056001 0.687697 0.500121 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2632(2) 0.4886(2) 0.32536(15) 0.0269(4) Uani 1 1 d . . . . .
H25A H 0.229006 0.554205 0.302875 0.040 Uiso 1 1 calc R U . . .
H25B H 0.227227 0.414395 0.284796 0.040 Uiso 1 1 calc R U . . .
H25C H 0.346477 0.491514 0.313792 0.040 Uiso 1 1 calc R U . . .
C26 C 0.33815(18) 0.30256(17) 0.45954(15) 0.0211(4) Uani 1 1 d . . . . .
H26 H 0.343689 0.263375 0.520077 0.025 Uiso 1 1 calc R U . . .
C27 C 0.2679(2) 0.2137(2) 0.37147(17) 0.0322(5) Uani 1 1 d . . . . .
H27A H 0.300699 0.136763 0.361742 0.048 Uiso 1 1 calc R U . . .
H27B H 0.271659 0.241184 0.305974 0.048 Uiso 1 1 calc R U . . .
H27C H 0.187166 0.207018 0.391205 0.048 Uiso 1 1 calc R U . . .
C28 C 0.46527(19) 0.3311(2) 0.43184(19) 0.0313(5) Uani 1 1 d . . . . .
H28A H 0.504579 0.258034 0.411127 0.047 Uiso 1 1 calc R U . . .
H28B H 0.505910 0.381389 0.493141 0.047 Uiso 1 1 calc R U . . .
H28C H 0.465135 0.371866 0.373856 0.047 Uiso 1 1 calc R U . . .
C1_1 C 0.7973(3) -0.0292(2) 1.1128(2) 0.0486(7) Uani 1 1 d . . . . .
H1A_1 H 0.715768 -0.013218 1.122965 0.073 Uiso 1 1 calc R U . . .
H1B_1 H 0.845716 0.029199 1.162945 0.073 Uiso 1 1 calc R U . . .
H1C_1 H 0.810157 -0.107740 1.124047 0.073 Uiso 1 1 calc R U . . .
C2_1 C 0.8288(2) -0.0229(3) 1.0015(3) 0.0547(8) Uani 1 1 d . . . . .
H2A_1 H 0.813431 0.056291 0.991291 0.066 Uiso 1 1 calc R U . . .
H2AB_1 H 0.776489 -0.079872 0.952242 0.066 Uiso 1 1 calc R U . . .
C3_1 C 0.9566(2) -0.0478(3) 0.9709(3) 0.0504(7) Uani 1 1 d . . . . .
H3A_1 H 0.975474 -0.123827 0.986715 0.060 Uiso 1 1 calc R U . . .
H3AB_1 H 0.963301 -0.054464 0.894617 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 F1 1.8824(11) . ?
Ni1 C1 1.915(2) . ?
Ni1 C18 1.9158(19) . ?
Ni1 C7 1.9190(19) . ?
C1 C6 1.394(3) . ?
C1 C2 1.396(3) . ?
N1 C7 1.360(2) . ?
N1 C8 1.403(2) . ?
N1 C10 1.481(2) . ?
F3 C3 1.351(2) . ?
C3 C2 1.381(3) . ?
C3 C4 1.381(3) . ?
N3 C18 1.356(2) . ?
N3 C19 1.403(2) . ?
N3 C21 1.477(2) . ?
F2 C2 1.363(2) . ?
N2 C7 1.355(2) . ?
N2 C9 1.399(3) . ?
N2 C15 1.483(2) . ?
F5 C5 1.352(2) . ?
C5 C4 1.376(3) . ?
C5 C6 1.383(3) . ?
F4 C4 1.350(3) . ?
N4 C18 1.354(2) . ?
N4 C20 1.401(2) . ?
N4 C26 1.473(2) . ?
F6 C6 1.368(2) . ?
C9 C8 1.354(3) . ?
C9 C14 1.500(3) . ?
C8 C13 1.493(3) . ?
C10 C11 1.517(3) . ?
C10 C12 1.526(3) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.524(3) . ?
C15 C17 1.524(3) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C20 1.354(3) . ?
C19 C24 1.495(3) . ?
C20 C25 1.495(3) . ?
C21 C22 1.521(3) . ?
C21 C23 1.527(3) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.524(3) . ?
C26 C28 1.529(3) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C1_1 C2_1 1.494(4) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C2_1 C3_1 1.537(4) . ?
C2_1 H2A_1 0.9700 . ?
C2_1 H2AB_1 0.9700 . ?
C3_1 C3_1 1.492(6) 2_757 ?
C3_1 H3A_1 0.9700 . ?
C3_1 H3AB_1 0.9700 . ?

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
F1 Ni1 C1 178.00(6) . . ?
F1 Ni1 C18 87.88(7) . . ?
C1 Ni1 C18 93.77(8) . . ?
F1 Ni1 C7 87.44(7) . . ?
C1 Ni1 C7 90.95(8) . . ?
C18 Ni1 C7 174.75(8) . . ?
C6 C1 C2 111.97(18) . . ?
C6 C1 Ni1 123.27(14) . . ?
C2 C1 Ni1 124.47(14) . . ?
C7 N1 C8 110.89(15) . . ?
C7 N1 C10 120.88(16) . . ?
C8 N1 C10 128.15(16) . . ?
F3 C3 C2 121.14(19) . . ?
F3 C3 C4 119.32(19) . . ?
C2 C3 C4 119.49(19) . . ?
C18 N3 C19 110.94(15) . . ?
C18 N3 C21 120.29(15) . . ?
C19 N3 C21 127.90(16) . . ?
F2 C2 C3 115.10(17) . . ?
F2 C2 C1 119.68(17) . . ?
C3 C2 C1 125.20(18) . . ?
C7 N2 C9 110.95(16) . . ?
C7 N2 C15 120.60(16) . . ?
C9 N2 C15 128.35(16) . . ?
F5 C5 C4 119.63(19) . . ?
F5 C5 C6 120.78(19) . . ?
C4 C5 C6 119.59(19) . . ?
F4 C4 C5 120.4(2) . . ?
F4 C4 C3 121.1(2) . . ?
C5 C4 C3 118.53(19) . . ?
C18 N4 C20 110.89(16) . . ?
C18 N4 C26 120.76(15) . . ?
C20 N4 C26 128.24(15) . . ?
F6 C6 C5 114.66(17) . . ?
F6 C6 C1 120.19(17) . . ?
C5 C6 C1 125.13(18) . . ?
C8 C9 N2 106.80(16) . . ?
C8 C9 C14 128.32(19) . . ?
N2 C9 C14 124.87(18) . . ?
C9 C8 N1 106.38(17) . . ?
C9 C8 C13 128.84(19) . . ?
N1 C8 C13 124.75(18) . . ?
N2 C7 N1 104.97(16) . . ?
N2 C7 Ni1 128.39(14) . . ?
N1 C7 Ni1 126.12(13) . . ?
N1 C10 C11 111.27(17) . . ?
N1 C10 C12 112.50(17) . . ?
C11 C10 C12 113.72(19) . . ?
N1 C10 H10 106.2 . . ?
C11 C10 H10 106.2 . . ?
C12 C10 H10 106.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C15 C16 111.63(16) . . ?
N2 C15 C17 111.90(16) . . ?
C16 C15 C17 113.57(16) . . ?
N2 C15 H15 106.4 . . ?
C16 C15 H15 106.4 . . ?
C17 C15 H15 106.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 N3 105.10(16) . . ?
N4 C18 Ni1 125.66(14) . . ?
N3 C18 Ni1 128.63(13) . . ?
C20 C19 N3 106.35(17) . . ?
C20 C19 C24 128.84(18) . . ?
N3 C19 C24 124.79(17) . . ?
C19 C20 N4 106.70(16) . . ?
C19 C20 C25 129.02(19) . . ?
N4 C20 C25 124.27(17) . . ?
N3 C21 C22 110.20(16) . . ?
N3 C21 C23 112.89(17) . . ?
C22 C21 C23 113.73(18) . . ?
N3 C21 H21 106.5 . . ?
C22 C21 H21 106.5 . . ?
C23 C21 H21 106.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 112.42(17) . . ?
N4 C26 C28 111.70(16) . . ?
C27 C26 C28 114.27(17) . . ?
N4 C26 H26 105.9 . . ?
C27 C26 H26 105.9 . . ?
C28 C26 H26 105.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C1_1 C2_1 C3_1 116.5(3) . . ?
C1_1 C2_1 H2A_1 108.2 . . ?
C3_1 C2_1 H2A_1 108.2 . . ?
C1_1 C2_1 H2AB_1 108.2 . . ?
C3_1 C2_1 H2AB_1 108.2 . . ?
H2A_1 C2_1 H2AB_1 107.3 . . ?
C3_1 C3_1 C2_1 112.5(3) 2_757 . ?
C3_1 C3_1 H3A_1 109.1 2_757 . ?
C2_1 C3_1 H3A_1 109.1 . . ?
C3_1 C3_1 H3AB_1 109.1 2_757 . ?
C2_1 C3_1 H3AB_1 109.1 . . ?
H3A_1 C3_1 H3AB_1 107.8 . . ?

_refine_diff_density_max         1.224
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.063

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2214532'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;

_vrf_compound_2                  
;
PROBLEM: Short Inter HL..HL Contact I001       ..F006          
RESPONSE: The short contact is due to halogen halogen bonding
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H40 F6 N4 Ni, 0.5(C6 F4 I2), C7 H8'
_chemical_formula_sum            'C38 H48 F8 I N4 Ni'
_chemical_formula_weight         898.41

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5397(2)
_cell_length_b                   10.7172(2)
_cell_length_c                   19.4459(5)
_cell_angle_alpha                105.371(2)
_cell_angle_beta                 98.187(2)
_cell_angle_gamma                103.797(2)
_cell_volume                     2006.65(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    27798
_cell_measurement_theta_min      2.4260
_cell_measurement_theta_max      77.3750

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             914
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    7.334
_shelx_estimated_absorpt_T_min   0.308
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40222
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.415
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8175
_reflns_number_gt                7720
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+0.9186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8175
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.75212(2) 0.11347(2) 0.41569(2) 0.01864(6) Uani 1 1 d . . . . .
Ni02 Ni 0.53329(4) 0.26370(4) 0.27777(2) 0.01574(9) Uani 1 1 d . . . . .
F003 F 0.87733(14) -0.13321(14) 0.35782(8) 0.0220(3) Uani 1 1 d . . . . .
F004 F 0.61109(15) 0.47433(16) 0.19234(8) 0.0276(3) Uani 1 1 d . . . . .
F005 F 0.92068(14) 0.20446(13) 0.58002(8) 0.0221(3) Uani 1 1 d . . . . .
F006 F 0.61239(14) 0.24598(15) 0.36589(8) 0.0239(3) Uani 1 1 d . . . . .
F007 F 0.26522(15) 0.08199(14) 0.17153(8) 0.0251(3) Uani 1 1 d . . . . .
F008 F 0.13710(16) 0.09908(16) 0.04692(9) 0.0322(3) Uani 1 1 d . . . . .
F009 F 0.47965(17) 0.49012(17) 0.06896(9) 0.0313(3) Uani 1 1 d . . . . .
F00A F 0.24463(18) 0.29969(16) -0.00770(8) 0.0333(4) Uani 1 1 d . . . . .
N00B N 0.39784(19) 0.44517(19) 0.35852(11) 0.0178(4) Uani 1 1 d . . . . .
N00C N 0.8054(2) 0.29843(19) 0.25323(11) 0.0176(4) Uani 1 1 d . . . . .
N00D N 0.3151(2) 0.23960(19) 0.35573(11) 0.0179(4) Uani 1 1 d . . . . .
N00E N 0.6830(2) 0.0936(2) 0.19912(11) 0.0190(4) Uani 1 1 d . . . . .
C00F C 0.4459(2) 0.2764(2) 0.18845(13) 0.0192(4) Uani 1 1 d . . . . .
C00G C 0.4282(3) 0.3876(3) 0.09402(14) 0.0237(5) Uani 1 1 d . . . . .
C00H C 0.8906(2) 0.2265(2) 0.22443(13) 0.0193(4) Uani 1 1 d . . . . .
C00I C 0.3247(2) 0.1857(2) 0.14773(13) 0.0205(5) Uani 1 1 d . . . . .
C00J C 0.4020(2) 0.3172(2) 0.32860(12) 0.0167(4) Uani 1 1 d . . . . .
C00K C 0.9583(2) 0.1026(2) 0.53917(13) 0.0183(4) Uani 1 1 d . . . . .
C00L C 0.3004(2) 0.0931(2) 0.34010(14) 0.0205(5) Uani 1 1 d . . . . .
H00L H 0.355199 0.069545 0.303332 0.025 Uiso 1 1 calc R U . . .
C00M C 0.2567(2) 0.3184(2) 0.40348(13) 0.0195(4) Uani 1 1 d . . . . .
C00N C 0.2549(3) 0.1908(3) 0.08317(14) 0.0237(5) Uani 1 1 d . . . . .
C00O C 0.9365(2) -0.0663(2) 0.42834(13) 0.0180(4) Uani 1 1 d . . . . .
C00P C 0.4935(2) 0.3767(3) 0.15781(14) 0.0221(5) Uani 1 1 d . . . . .
C00Q C 0.3085(3) 0.2933(3) 0.05555(13) 0.0245(5) Uani 1 1 d . . . . .
C00R C 0.8928(2) 0.0383(2) 0.46691(13) 0.0177(4) Uani 1 1 d . . . . .
C00S C 0.6789(2) 0.2170(2) 0.23797(12) 0.0173(4) Uani 1 1 d . . . . .
C00T C 0.8133(2) 0.0973(2) 0.19012(13) 0.0200(4) Uani 1 1 d . . . . .
C00U C 0.3100(2) 0.4485(2) 0.40575(13) 0.0197(4) Uani 1 1 d . . . . .
C00V C 0.3595(3) 0.0618(3) 0.40787(15) 0.0263(5) Uani 1 1 d . . . . .
H00A H 0.362908 -0.031928 0.393974 0.039 Uiso 1 1 calc R U . . .
H00B H 0.303197 0.074460 0.443662 0.039 Uiso 1 1 calc R U . . .
H00C H 0.450185 0.122949 0.429430 0.039 Uiso 1 1 calc R U . . .
C00W C 0.5595(3) -0.0201(2) 0.16758(14) 0.0239(5) Uani 1 1 d . . . . .
H00W H 0.487266 0.010104 0.189376 0.029 Uiso 1 1 calc R U . . .
C00X C 0.9189(3) 0.4591(3) 0.37591(13) 0.0247(5) Uani 1 1 d . . . . .
H00D H 0.940257 0.553615 0.406092 0.037 Uiso 1 1 calc R U . . .
H00E H 1.002061 0.434348 0.372467 0.037 Uiso 1 1 calc R U . . .
H00F H 0.863684 0.400719 0.398229 0.037 Uiso 1 1 calc R U . . .
C00Y C 0.9151(3) 0.5392(2) 0.26375(14) 0.0243(5) Uani 1 1 d . . . . .
H00G H 0.912513 0.630766 0.288283 0.036 Uiso 1 1 calc R U . . .
H00H H 0.871105 0.512027 0.211981 0.036 Uiso 1 1 calc R U . . .
H00I H 1.008451 0.537605 0.268015 0.036 Uiso 1 1 calc R U . . .
C00Z C 0.1565(3) 0.0069(3) 0.30473(15) 0.0290(5) Uani 1 1 d . . . . .
H00J H 0.152507 -0.089009 0.291697 0.044 Uiso 1 1 calc R U . . .
H00K H 0.125514 0.028529 0.260546 0.044 Uiso 1 1 calc R U . . .
H00M H 0.098935 0.025706 0.339196 0.044 Uiso 1 1 calc R U . . .
C010 C 0.8423(2) 0.4411(2) 0.29952(13) 0.0194(4) Uani 1 1 d . . . . .
H010 H 0.756490 0.462811 0.305445 0.023 Uiso 1 1 calc R U . . .
C011 C 0.1488(3) 0.7864(3) -0.03116(16) 0.0321(6) Uani 1 1 d . . . . .
H011 H 0.130850 0.850391 -0.053954 0.039 Uiso 1 1 calc R U . . .
C012 C 0.8539(3) -0.0214(3) 0.15020(16) 0.0286(5) Uani 1 1 d . . . . .
H01A H 0.944881 0.009614 0.142976 0.043 Uiso 1 1 calc R U . . .
H01B H 0.791828 -0.067456 0.102584 0.043 Uiso 1 1 calc R U . . .
H01C H 0.851684 -0.084270 0.178880 0.043 Uiso 1 1 calc R U . . .
C013 C 0.2236(3) 0.7027(3) -0.05968(15) 0.0293(5) Uani 1 1 d . . . . .
H013 H 0.257288 0.709337 -0.101770 0.035 Uiso 1 1 calc R U . . .
C014 C 0.5168(3) -0.0492(3) 0.08553(15) 0.0321(6) Uani 1 1 d . . . . .
H01D H 0.427589 -0.114690 0.067416 0.048 Uiso 1 1 calc R U . . .
H01E H 0.580990 -0.086422 0.061248 0.048 Uiso 1 1 calc R U . . .
H01F H 0.514214 0.034828 0.075033 0.048 Uiso 1 1 calc R U . . .
C015 C 1.0358(3) 0.2866(3) 0.22783(15) 0.0259(5) Uani 1 1 d . . . . .
H01G H 1.076562 0.213993 0.211072 0.039 Uiso 1 1 calc R U . . .
H01H H 1.081253 0.340553 0.278308 0.039 Uiso 1 1 calc R U . . .
H01I H 1.044793 0.344548 0.196317 0.039 Uiso 1 1 calc R U . . .
C016 C 0.1004(3) 0.7767(3) 0.03031(16) 0.0308(6) Uani 1 1 d . . . . .
H016 H 0.049704 0.834608 0.049568 0.037 Uiso 1 1 calc R U . . .
C017 C 0.4768(3) 0.5591(2) 0.33939(14) 0.0237(5) Uani 1 1 d . . . . .
H017 H 0.531008 0.520936 0.305683 0.028 Uiso 1 1 calc R U . . .
C018 C 0.1503(3) 0.2650(3) 0.44002(15) 0.0253(5) Uani 1 1 d . . . . .
H01J H 0.136854 0.340272 0.476822 0.038 Uiso 1 1 calc R U . . .
H01K H 0.177708 0.202640 0.463744 0.038 Uiso 1 1 calc R U . . .
H01L H 0.066465 0.217003 0.403506 0.038 Uiso 1 1 calc R U . . .
C019 C 0.2483(3) 0.6103(3) -0.02623(17) 0.0348(6) Uani 1 1 d . . . . .
H019 H 0.299125 0.552477 -0.045363 0.042 Uiso 1 1 calc R U . . .
C01A C 0.2878(3) 0.5736(3) 0.45179(15) 0.0263(5) Uani 1 1 d . . . . .
H01M H 0.214205 0.548743 0.475762 0.039 Uiso 1 1 calc R U . . .
H01N H 0.265051 0.627397 0.420880 0.039 Uiso 1 1 calc R U . . .
H01O H 0.369620 0.626738 0.488973 0.039 Uiso 1 1 calc R U . . .
C01B C 0.1249(3) 0.6835(3) 0.06408(15) 0.0300(6) Uani 1 1 d . . . . .
C01C C 0.1995(3) 0.6010(3) 0.03510(18) 0.0359(6) Uani 1 1 d . . . . .
H01P H 0.217533 0.536755 0.057736 0.043 Uiso 1 1 calc R U . . .
C01D C 0.5686(3) -0.1457(3) 0.18862(19) 0.0378(7) Uani 1 1 d . . . . .
H01Q H 0.478987 -0.209811 0.176518 0.057 Uiso 1 1 calc R U . . .
H01R H 0.605689 -0.119772 0.241231 0.057 Uiso 1 1 calc R U . . .
H01S H 0.626920 -0.188253 0.161601 0.057 Uiso 1 1 calc R U . . .
C01E C 0.3846(4) 0.6150(4) 0.2958(2) 0.0519(10) Uani 1 1 d . . . . .
H01T H 0.438631 0.682247 0.277748 0.078 Uiso 1 1 calc R U . . .
H01U H 0.332076 0.657673 0.327305 0.078 Uiso 1 1 calc R U . . .
H01V H 0.324016 0.541098 0.254233 0.078 Uiso 1 1 calc R U . . .
C01F C 0.5749(4) 0.6642(4) 0.4042(2) 0.0647(13) Uani 1 1 d . . . . .
H01W H 0.634343 0.730014 0.387675 0.097 Uiso 1 1 calc R U . . .
H01X H 0.628195 0.620720 0.430390 0.097 Uiso 1 1 calc R U . . .
H01Y H 0.526374 0.710534 0.436974 0.097 Uiso 1 1 calc R U . . .
C01G C 0.0704(4) 0.6711(4) 0.1304(2) 0.0475(8) Uani 1 1 d . . . . .
H01Z H 0.025276 0.575938 0.123183 0.071 Uiso 1 1 calc R U . . .
H012 H 0.006356 0.723792 0.137451 0.071 Uiso 1 1 calc R U . . .
H014 H 0.144215 0.705596 0.173637 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C00R 2.101(2) . ?
Ni02 F006 1.8731(14) . ?
Ni02 C00F 1.901(2) . ?
Ni02 C00J 1.921(2) . ?
Ni02 C00S 1.924(2) . ?
F003 C00O 1.344(3) . ?
F004 C00P 1.362(3) . ?
F005 C00K 1.348(3) . ?
F007 C00I 1.366(3) . ?
F008 C00N 1.344(3) . ?
F009 C00G 1.347(3) . ?
F00A C00Q 1.342(3) . ?
N00B C00J 1.354(3) . ?
N00B C00U 1.393(3) . ?
N00B C017 1.472(3) . ?
N00C C00S 1.350(3) . ?
N00C C00H 1.399(3) . ?
N00C C010 1.479(3) . ?
N00D C00J 1.347(3) . ?
N00D C00M 1.397(3) . ?
N00D C00L 1.483(3) . ?
N00E C00S 1.352(3) . ?
N00E C00T 1.402(3) . ?
N00E C00W 1.475(3) . ?
C00F C00I 1.384(4) . ?
C00F C00P 1.389(3) . ?
C00G C00Q 1.377(4) . ?
C00G C00P 1.377(4) . ?
C00H C00T 1.358(3) . ?
C00H C015 1.497(3) . ?
C00I C00N 1.384(4) . ?
C00K C00R 1.382(3) . ?
C00K C00O 1.384(3) 2_756 ?
C00L C00Z 1.525(4) . ?
C00L C00V 1.528(3) . ?
C00L H00L 1.0000 . ?
C00M C00U 1.360(3) . ?
C00M C018 1.492(3) . ?
C00N C00Q 1.385(4) . ?
C00O C00R 1.389(3) . ?
C00T C012 1.495(3) . ?
C00U C01A 1.492(3) . ?
C00V H00A 0.9800 . ?
C00V H00B 0.9800 . ?
C00V H00C 0.9800 . ?
C00W C014 1.520(4) . ?
C00W C01D 1.527(4) . ?
C00W H00W 1.0000 . ?
C00X C010 1.526(3) . ?
C00X H00D 0.9800 . ?
C00X H00E 0.9800 . ?
C00X H00F 0.9800 . ?
C00Y C010 1.527(3) . ?
C00Y H00G 0.9800 . ?
C00Y H00H 0.9800 . ?
C00Y H00I 0.9800 . ?
C00Z H00J 0.9800 . ?
C00Z H00K 0.9800 . ?
C00Z H00M 0.9800 . ?
C010 H010 1.0000 . ?
C011 C016 1.384(4) . ?
C011 C013 1.390(4) . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 C019 1.374(4) . ?
C013 H013 0.9500 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 C01B 1.385(4) . ?
C016 H016 0.9500 . ?
C017 C01F 1.499(4) . ?
C017 C01E 1.528(4) . ?
C017 H017 1.0000 . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C019 C01C 1.382(4) . ?
C019 H019 0.9500 . ?
C01A H01M 0.9800 . ?
C01A H01N 0.9800 . ?
C01A H01O 0.9800 . ?
C01B C01C 1.383(4) . ?
C01B C01G 1.509(4) . ?
C01C H01P 0.9500 . ?
C01D H01Q 0.9800 . ?
C01D H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01E H01T 0.9800 . ?
C01E H01U 0.9800 . ?
C01E H01V 0.9800 . ?
C01F H01W 0.9800 . ?
C01F H01X 0.9800 . ?
C01F H01Y 0.9800 . ?
C01G H01Z 0.9800 . ?
C01G H012 0.9800 . ?
C01G H014 0.9800 . ?

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
F006 Ni02 C00F 177.49(9) . . ?
F006 Ni02 C00J 85.79(8) . . ?
C00F Ni02 C00J 92.80(9) . . ?
F006 Ni02 C00S 88.04(8) . . ?
C00F Ni02 C00S 93.47(9) . . ?
C00J Ni02 C00S 173.25(10) . . ?
C00J N00B C00U 110.79(19) . . ?
C00J N00B C017 121.4(2) . . ?
C00U N00B C017 127.8(2) . . ?
C00S N00C C00H 110.94(19) . . ?
C00S N00C C010 121.26(19) . . ?
C00H N00C C010 127.6(2) . . ?
C00J N00D C00M 110.80(19) . . ?
C00J N00D C00L 121.32(19) . . ?
C00M N00D C00L 127.59(19) . . ?
C00S N00E C00T 110.6(2) . . ?
C00S N00E C00W 120.9(2) . . ?
C00T N00E C00W 128.3(2) . . ?
C00I C00F C00P 112.9(2) . . ?
C00I C00F Ni02 122.39(18) . . ?
C00P C00F Ni02 124.66(19) . . ?
F009 C00G C00Q 119.4(2) . . ?
F009 C00G C00P 120.8(2) . . ?
C00Q C00G C00P 119.8(2) . . ?
C00T C00H N00C 106.4(2) . . ?
C00T C00H C015 128.3(2) . . ?
N00C C00H C015 125.2(2) . . ?
F007 C00I C00N 115.3(2) . . ?
F007 C00I C00F 119.5(2) . . ?
C00N C00I C00F 125.2(2) . . ?
N00D C00J N00B 105.5(2) . . ?
N00D C00J Ni02 126.34(17) . . ?
N00B C00J Ni02 126.67(17) . . ?
F005 C00K C00R 119.9(2) . . ?
F005 C00K C00O 118.1(2) . 2_756 ?
C00R C00K C00O 122.0(2) . 2_756 ?
N00D C00L C00Z 112.1(2) . . ?
N00D C00L C00V 111.4(2) . . ?
C00Z C00L C00V 113.2(2) . . ?
N00D C00L H00L 106.5 . . ?
C00Z C00L H00L 106.5 . . ?
C00V C00L H00L 106.5 . . ?
C00U C00M N00D 106.5(2) . . ?
C00U C00M C018 128.2(2) . . ?
N00D C00M C018 125.2(2) . . ?
F008 C00N C00I 121.7(2) . . ?
F008 C00N C00Q 119.6(2) . . ?
C00I C00N C00Q 118.8(2) . . ?
F003 C00O C00K 118.8(2) . 2_756 ?
F003 C00O C00R 119.9(2) . . ?
C00K C00O C00R 121.3(2) 2_756 . ?
F004 C00P C00G 115.9(2) . . ?
F004 C00P C00F 119.6(2) . . ?
C00G C00P C00F 124.5(2) . . ?
F00A C00Q C00G 121.0(2) . . ?
F00A C00Q C00N 120.3(2) . . ?
C00G C00Q C00N 118.7(2) . . ?
C00K C00R C00O 116.7(2) . . ?
C00K C00R I001 120.70(17) . . ?
C00O C00R I001 122.12(18) . . ?
N00C C00S N00E 105.50(19) . . ?
N00C C00S Ni02 125.81(17) . . ?
N00E C00S Ni02 127.98(17) . . ?
C00H C00T N00E 106.6(2) . . ?
C00H C00T C012 128.6(2) . . ?
N00E C00T C012 124.8(2) . . ?
C00M C00U N00B 106.4(2) . . ?
C00M C00U C01A 128.3(2) . . ?
N00B C00U C01A 125.2(2) . . ?
C00L C00V H00A 109.5 . . ?
C00L C00V H00B 109.5 . . ?
H00A C00V H00B 109.5 . . ?
C00L C00V H00C 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?
N00E C00W C014 111.3(2) . . ?
N00E C00W C01D 112.8(2) . . ?
C014 C00W C01D 112.8(2) . . ?
N00E C00W H00W 106.5 . . ?
C014 C00W H00W 106.5 . . ?
C01D C00W H00W 106.5 . . ?
C010 C00X H00D 109.5 . . ?
C010 C00X H00E 109.5 . . ?
H00D C00X H00E 109.5 . . ?
C010 C00X H00F 109.5 . . ?
H00D C00X H00F 109.5 . . ?
H00E C00X H00F 109.5 . . ?
C010 C00Y H00G 109.5 . . ?
C010 C00Y H00H 109.5 . . ?
H00G C00Y H00H 109.5 . . ?
C010 C00Y H00I 109.5 . . ?
H00G C00Y H00I 109.5 . . ?
H00H C00Y H00I 109.5 . . ?
C00L C00Z H00J 109.5 . . ?
C00L C00Z H00K 109.5 . . ?
H00J C00Z H00K 109.5 . . ?
C00L C00Z H00M 109.5 . . ?
H00J C00Z H00M 109.5 . . ?
H00K C00Z H00M 109.5 . . ?
N00C C010 C00X 110.71(19) . . ?
N00C C010 C00Y 112.7(2) . . ?
C00X C010 C00Y 113.0(2) . . ?
N00C C010 H010 106.7 . . ?
C00X C010 H010 106.7 . . ?
C00Y C010 H010 106.7 . . ?
C016 C011 C013 120.2(2) . . ?
C016 C011 H011 119.9 . . ?
C013 C011 H011 119.9 . . ?
C00T C012 H01A 109.5 . . ?
C00T C012 H01B 109.5 . . ?
H01A C012 H01B 109.5 . . ?
C00T C012 H01C 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C019 C013 C011 119.2(3) . . ?
C019 C013 H013 120.4 . . ?
C011 C013 H013 120.4 . . ?
C00W C014 H01D 109.5 . . ?
C00W C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
C00W C014 H01F 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00H C015 H01G 109.5 . . ?
C00H C015 H01H 109.5 . . ?
H01G C015 H01H 109.5 . . ?
C00H C015 H01I 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C011 C016 C01B 120.7(3) . . ?
C011 C016 H016 119.6 . . ?
C01B C016 H016 119.6 . . ?
N00B C017 C01F 112.7(2) . . ?
N00B C017 C01E 110.5(2) . . ?
C01F C017 C01E 114.1(3) . . ?
N00B C017 H017 106.3 . . ?
C01F C017 H017 106.3 . . ?
C01E C017 H017 106.3 . . ?
C00M C018 H01J 109.5 . . ?
C00M C018 H01K 109.5 . . ?
H01J C018 H01K 109.5 . . ?
C00M C018 H01L 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
C013 C019 C01C 120.4(3) . . ?
C013 C019 H019 119.8 . . ?
C01C C019 H019 119.8 . . ?
C00U C01A H01M 109.5 . . ?
C00U C01A H01N 109.5 . . ?
H01M C01A H01N 109.5 . . ?
C00U C01A H01O 109.5 . . ?
H01M C01A H01O 109.5 . . ?
H01N C01A H01O 109.5 . . ?
C01C C01B C016 118.4(3) . . ?
C01C C01B C01G 120.7(3) . . ?
C016 C01B C01G 120.9(3) . . ?
C019 C01C C01B 121.1(3) . . ?
C019 C01C H01P 119.4 . . ?
C01B C01C H01P 119.4 . . ?
C00W C01D H01Q 109.5 . . ?
C00W C01D H01R 109.5 . . ?
H01Q C01D H01R 109.5 . . ?
C00W C01D H01S 109.5 . . ?
H01Q C01D H01S 109.5 . . ?
H01R C01D H01S 109.5 . . ?
C017 C01E H01T 109.5 . . ?
C017 C01E H01U 109.5 . . ?
H01T C01E H01U 109.5 . . ?
C017 C01E H01V 109.5 . . ?
H01T C01E H01V 109.5 . . ?
H01U C01E H01V 109.5 . . ?
C017 C01F H01W 109.5 . . ?
C017 C01F H01X 109.5 . . ?
H01W C01F H01X 109.5 . . ?
C017 C01F H01Y 109.5 . . ?
H01W C01F H01Y 109.5 . . ?
H01X C01F H01Y 109.5 . . ?
C01B C01G H01Z 109.5 . . ?
C01B C01G H012 109.5 . . ?
H01Z C01G H012 109.5 . . ?
C01B C01G H014 109.5 . . ?
H01Z C01G H014 109.5 . . ?
H012 C01G H014 109.5 . . ?

_refine_diff_density_max         1.258
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.082

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2214533'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_vrf_PLAT434_compound_3          
;
PROBLEM: Short Inter HL..HL Contact I001       ..F008          
RESPONSE: The short contact is due to halogen halogen bonding
;



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.5163(2)
_cell_length_b                   18.1903(2)
_cell_length_c                   18.3475(2)
_cell_angle_alpha                104.4960(10)
_cell_angle_beta                 113.5900(10)
_cell_angle_gamma                104.4430(10)
_cell_volume                     4767.32(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    61435
_cell_measurement_theta_min      2.7480
_cell_measurement_theta_max      77.4500

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    11.396
_shelx_estimated_absorpt_T_min   0.098
_shelx_estimated_absorpt_T_max   0.600
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97369
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.730
_diffrn_reflns_theta_max         78.219
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19945
_reflns_number_gt                17934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_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_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+3.3330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19945
_refine_ls_number_parameters     1189
_refine_ls_number_restraints     618
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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 . . . . ?

_refine_diff_density_max         2.234
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.111

