# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dan7953
_database_code_depnum_ccdc_archive 'CCDC 2075603'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H48 B F24 N3 Ni'
_chemical_formula_iupac          ?
_chemical_formula_weight         1336.53

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6058(3)
_cell_length_b                   36.2340(8)
_cell_length_c                   13.4322(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.7130(10)
_cell_angle_gamma                90
_cell_volume                     6132.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10323
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      27.88
_cell_measurement_temperature    223.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2712

_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      223.(2)

_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Montel mirror'

_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            44301
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.1390
_diffrn_reflns_theta_min         3.87
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_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.

Six CF3 groups and one allyl moiety are disordered over two positions. 
Several restraints (SADI, SAME, ISOR and SIMU) were used in order to 
improve refinement stability.
;

_reflns_number_total             10535
_reflns_number_gt                5243
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1837
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2411
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         10535
_refine_ls_number_parameters     1058
_refine_ls_number_restraints     925
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+23.7166P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.738
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 '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'

_computing_data_collection       
;

Collect (Nonius B.V., 1998)
;
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.41629(8) 1.14349(3) 0.49169(7) 0.0516(3) Uani d . . D 1.0 . .
C C41 0.5612(10) 1.1461(6) 0.4359(12) 0.064(5) Uani d U P D 0.632(18) A 1
H H41A 0.5867 1.1239 0.4024 0.077 Uiso calc U P R 0.632(18) A 1
H H41B 0.5798 1.1691 0.4021 0.077 Uiso calc U P R 0.632(18) A 1
C C42 0.5687(9) 1.1463(5) 0.5374(12) 0.057(4) Uani d U P D 0.632(18) A 1
C C43 0.5129(11) 1.1730(5) 0.5838(12) 0.068(4) Uani d U P D 0.632(18) A 1
H H43A 0.5271 1.1986 0.5644 0.081 Uiso calc U P R 0.632(18) A 1
H H43B 0.5032 1.1698 0.6554 0.081 Uiso calc U P R 0.632(18) A 1
C C44 0.6104(19) 1.1134(6) 0.5952(19) 0.115(8) Uani d U P D 0.632(18) A 1
H H44A 0.6481 1.0972 0.551 0.172 Uiso calc U P R 0.632(18) A 1
H H44B 0.6583 1.1218 0.6484 0.172 Uiso calc U P R 0.632(18) A 1
H H44C 0.5515 1.1002 0.6233 0.172 Uiso calc U P R 0.632(18) A 1
C C41A 0.5635(15) 1.1375(11) 0.4414(19) 0.066(8) Uani d U P D 0.368(18) A 2
H H41C 0.5772 1.1151 0.403 0.08 Uiso calc U P R 0.368(18) A 2
H H41D 0.5969 1.1596 0.4145 0.08 Uiso calc U P R 0.368(18) A 2
C C42A 0.5659(12) 1.1339(7) 0.5418(18) 0.046(6) Uani d U P D 0.368(18) A 2
C C43A 0.518(2) 1.1592(8) 0.5998(19) 0.074(8) Uani d U P D 0.368(18) A 2
H H43C 0.5451 1.1845 0.5962 0.089 Uiso calc U P R 0.368(18) A 2
H H43D 0.5023 1.1513 0.6675 0.089 Uiso calc U P R 0.368(18) A 2
C C44A 0.596(3) 1.0980(9) 0.589(3) 0.094(11) Uani d U P D 0.368(18) A 2
H H44D 0.6293 1.0823 0.5408 0.142 Uiso calc U P R 0.368(18) A 2
H H44E 0.6456 1.1024 0.6448 0.142 Uiso calc U P R 0.368(18) A 2
H H44F 0.5331 1.086 0.6134 0.142 Uiso calc U P R 0.368(18) A 2
N N1 0.3417(4) 1.12118(15) 0.3783(4) 0.0412(13) Uani d . . . 1.0 . .
N N2 0.2855(5) 1.15526(15) 0.5544(4) 0.0448(14) Uani d . . . 1.0 . .
B B1 0.0897(6) 0.8647(2) -0.0146(6) 0.0411(19) Uani d . . . 1.0 . .
C C1 0.2498(6) 1.13156(19) 0.3481(5) 0.0450(17) Uani d U . . 1.0 . .
C C2 0.2051(6) 1.1666(2) 0.3932(5) 0.057(2) Uani d U . . 1.0 . .
H H2A 0.2486 1.1877 0.3737 0.068 Uiso calc U . R 1.0 . .
H H2B 0.133 1.1706 0.3663 0.068 Uiso calc U . R 1.0 . .
C C3 0.2025(6) 1.16507(19) 0.5063(5) 0.0482(18) Uani d U . . 1.0 . .
C C4 0.1815(6) 1.1124(2) 0.2725(6) 0.063(2) Uani d U . . 1.0 . .
H H4A 0.2158 1.0898 0.2522 0.095 Uiso calc U . R 1.0 . .
H H4B 0.1705 1.1284 0.215 0.095 Uiso calc U . R 1.0 . .
H H4C 0.1136 1.1067 0.3008 0.095 Uiso calc U . R 1.0 . .
C C5 0.0995(6) 1.1762(2) 0.5488(6) 0.061(2) Uani d U . . 1.0 . .
H H5A 0.1022 1.1722 0.6202 0.092 Uiso calc U . R 1.0 . .
H H5B 0.0427 1.1615 0.5188 0.092 Uiso calc U . R 1.0 . .
H H5C 0.0864 1.2021 0.535 0.092 Uiso calc U . R 1.0 . .
C C11 0.3869(5) 1.08779(19) 0.3350(5) 0.0458(17) Uani d U . . 1.0 . .
C C12 0.4525(6) 1.0926(2) 0.2539(5) 0.0504(18) Uani d U . . 1.0 . .
C C13 0.4992(7) 1.0608(2) 0.2156(6) 0.070(2) Uani d U . . 1.0 . .
H H13 0.5424 1.0629 0.1601 0.084 Uiso calc U . R 1.0 . .
C C14 0.4837(8) 1.0267(3) 0.2567(7) 0.077(3) Uani d U . . 1.0 . .
H H14 0.517 1.0058 0.2303 0.093 Uiso calc U . R 1.0 . .
C C15 0.4187(7) 1.0233(2) 0.3372(7) 0.074(2) Uani d U . . 1.0 . .
H H15 0.4078 0.9997 0.3645 0.089 Uiso calc U . R 1.0 . .
C C16 0.3693(6) 1.0534(2) 0.3788(6) 0.057(2) Uani d U . . 1.0 . .
C C17 0.4693(6) 1.1296(2) 0.2023(6) 0.058(2) Uani d U . . 1.0 . .
H H17 0.4467 1.1493 0.248 0.07 Uiso calc U . R 1.0 . .
C C18 0.5856(7) 1.1366(3) 0.1780(6) 0.080(3) Uani d U . . 1.0 . .
H H18A 0.6296 1.1338 0.238 0.121 Uiso calc U . R 1.0 . .
H H18B 0.593 1.1614 0.1521 0.121 Uiso calc U . R 1.0 . .
H H18C 0.6077 1.1189 0.1284 0.121 Uiso calc U . R 1.0 . .
C C19 0.4002(7) 1.1323(3) 0.1064(6) 0.087(3) Uani d U . . 1.0 . .
H H19A 0.4187 1.1125 0.0614 0.13 Uiso calc U . R 1.0 . .
H H19B 0.4124 1.1559 0.0746 0.13 Uiso calc U . R 1.0 . .
H H19C 0.326 1.1302 0.1225 0.13 Uiso calc U . R 1.0 . .
C C20 0.2947(7) 1.0491(2) 0.4651(6) 0.070(2) Uani d U . . 1.0 . .
H H20 0.2656 1.0737 0.4808 0.084 Uiso calc U . R 1.0 . .
C C21 0.3521(8) 1.0344(3) 0.5582(7) 0.104(4) Uani d U . . 1.0 . .
H H21A 0.3738 1.009 0.5471 0.156 Uiso calc U . R 1.0 . .
H H21B 0.3049 1.0353 0.6139 0.156 Uiso calc U . R 1.0 . .
H H21C 0.4143 1.0494 0.5731 0.156 Uiso calc U . R 1.0 . .
C C22 0.2022(9) 1.0237(3) 0.4367(8) 0.113(4) Uani d U . . 1.0 . .
H H22A 0.1664 1.033 0.3768 0.17 Uiso calc U . R 1.0 . .
H H22B 0.1526 1.0231 0.4905 0.17 Uiso calc U . R 1.0 . .
H H22C 0.2286 0.9991 0.4246 0.17 Uiso calc U . R 1.0 . .
C C31 0.2806(5) 1.15637(19) 0.6634(5) 0.0418(16) Uani d U . . 1.0 . .
C C32 0.2909(6) 1.1898(2) 0.7124(5) 0.0490(18) Uani d U . . 1.0 . .
C C33 0.2858(6) 1.1908(2) 0.8162(5) 0.056(2) Uani d U . . 1.0 . .
H H33 0.2943 1.2134 0.8498 0.067 Uiso calc U . R 1.0 . .
C C34 0.2685(6) 1.1594(2) 0.8692(6) 0.061(2) Uani d U . . 1.0 . .
H H34 0.2627 1.1605 0.9387 0.073 Uiso calc U . R 1.0 . .
C C35 0.2596(6) 1.1260(2) 0.8199(6) 0.064(2) Uani d U . . 1.0 . .
H H35 0.2491 1.1043 0.8567 0.077 Uiso calc U . R 1.0 . .
C C36 0.2659(6) 1.1240(2) 0.7159(6) 0.056(2) Uani d U . . 1.0 . .
H H36 0.2604 1.1012 0.6827 0.067 Uiso calc U . R 1.0 . .
C C37 0.3115(6) 1.2231(2) 0.6572(6) 0.060(2) Uani d U . . 1.0 . .
N N37 0.3278(7) 1.2484(2) 0.6096(6) 0.090(3) Uani d . . . 1.0 . .
C C51 0.2110(5) 0.86172(17) 0.0312(5) 0.0394(16) Uani d U . . 1.0 . .
C C52 0.2664(5) 0.82815(19) 0.0391(5) 0.0433(17) Uani d U . . 1.0 . .
H H52 0.2326 0.8064 0.0173 0.052 Uiso calc U . R 1.0 . .
C C53 0.3689(5) 0.82606(19) 0.0779(5) 0.0432(17) Uani d U . . 1.0 . .
C C54 0.4236(6) 0.8576(2) 0.1073(5) 0.0475(17) Uani d U . . 1.0 . .
H H54 0.4933 0.8562 0.1337 0.057 Uiso calc U . R 1.0 . .
C C55 0.3724(6) 0.89142(19) 0.0966(5) 0.0468(18) Uani d U . . 1.0 . .
C C56 0.2701(6) 0.89318(19) 0.0600(5) 0.0449(17) Uani d U . . 1.0 . .
H H56 0.2377 0.9165 0.0536 0.054 Uiso calc U . R 1.0 . .
C C57 0.4222(5) 0.7894(2) 0.0878(5) 0.0540(19) Uani d U . D 1.0 . .
F F1 0.3596(11) 0.7602(4) 0.0742(15) 0.079(4) Uani d U P D 0.70(4) B 1
F F2 0.5027(12) 0.7850(4) 0.0274(11) 0.080(4) Uani d U P D 0.70(4) B 1
F F3 0.4666(13) 0.7853(4) 0.1807(7) 0.069(4) Uani d U P D 0.70(4) B 1
F F1A 0.349(2) 0.7642(8) 0.110(3) 0.056(7) Uani d U P D 0.30(4) B 2
F F2A 0.455(4) 0.7784(8) -0.0013(16) 0.087(9) Uani d U P D 0.30(4) B 2
F F3A 0.502(2) 0.7870(10) 0.152(3) 0.088(9) Uani d U P D 0.30(4) B 2
C C58 0.4281(6) 0.9264(2) 0.1248(6) 0.062(2) Uani d U . D 1.0 . .
F F4 0.4425(8) 0.9478(2) 0.0493(5) 0.116(4) Uani d U P D 0.895(13) C 1
F F5 0.3724(6) 0.94605(18) 0.1890(6) 0.102(3) Uani d U P D 0.895(13) C 1
F F6 0.5206(5) 0.92167(17) 0.1719(7) 0.102(3) Uani d U P D 0.895(13) C 1
F F4A 0.385(3) 0.9577(8) 0.096(4) 0.066(17) Uani d U P D 0.105(13) C 2
F F5A 0.522(2) 0.9263(12) 0.083(4) 0.056(15) Uani d U P D 0.105(13) C 2
F F6A 0.450(5) 0.9306(15) 0.2204(14) 0.09(2) Uani d U P D 0.105(13) C 2
C C61 0.0256(5) 0.89805(19) 0.0380(5) 0.0445(17) Uani d U . . 1.0 . .
C C62 0.0410(6) 0.9031(2) 0.1412(6) 0.0537(19) Uani d U . . 1.0 . .
H H62 0.0888 0.8877 0.1765 0.064 Uiso calc U . R 1.0 . .
C C64 -0.0850(7) 0.9532(2) 0.1428(7) 0.068(2) Uani d U . . 1.0 . .
H H64 -0.1225 0.9714 0.1772 0.082 Uiso calc U . R 1.0 . .
C C65 -0.1009(6) 0.9489(2) 0.0425(7) 0.062(2) Uani d U . . 1.0 . .
C C66 -0.0486(6) 0.92112(19) -0.0084(6) 0.0529(19) Uani d U . . 1.0 . .
H H66 -0.064 0.9179 -0.0768 0.063 Uiso calc U . R 1.0 . .
C C63 -0.0133(6) 0.9307(2) 0.1932(6) 0.060(2) Uani d U . D 1.0 . .
C C67 0.0003(11) 0.9342(4) 0.3036(10) 0.084(6) Uani d U P D 0.60(2) D 1
F F7 0.0766(14) 0.9575(6) 0.3241(10) 0.142(7) Uani d U P D 0.60(2) D 1
F F8 -0.0849(11) 0.9479(4) 0.3444(8) 0.110(5) Uani d U P D 0.60(2) D 1
F F9 0.0247(17) 0.9029(3) 0.3481(9) 0.117(6) Uani d U P D 0.60(2) D 1
C C67A 0.0118(14) 0.9337(5) 0.3037(11) 0.077(7) Uani d U P D 0.40(2) D 2
F F7A 0.1121(12) 0.9285(8) 0.3302(12) 0.112(8) Uani d U P D 0.40(2) D 2
F F8A -0.006(2) 0.9667(5) 0.3415(14) 0.123(9) Uani d U P D 0.40(2) D 2
F F9A -0.044(2) 0.9112(8) 0.3608(14) 0.127(10) Uani d U P D 0.40(2) D 2
C C68 -0.1790(8) 0.9728(2) -0.0132(7) 0.085(3) Uani d U . D 1.0 . .
F F10 -0.1887(18) 1.0053(4) 0.0256(13) 0.125(7) Uani d U P D 0.57(2) E 1
F F11 -0.1472(16) 0.9795(6) -0.1068(10) 0.135(7) Uani d U P D 0.57(2) E 1
F F12 -0.2711(11) 0.9580(5) -0.025(2) 0.142(8) Uani d U P D 0.57(2) E 1
F F10A -0.1418(18) 1.0059(5) -0.026(2) 0.127(9) Uani d U P D 0.43(2) E 2
F F11A -0.220(2) 0.9598(6) -0.0950(15) 0.106(8) Uani d U P D 0.43(2) E 2
F F12A -0.2642(15) 0.9775(8) 0.0438(16) 0.132(9) Uani d U P D 0.43(2) E 2
C C71 0.0235(5) 0.82723(18) 0.0076(5) 0.0383(16) Uani d U . . 1.0 . .
C C72 0.0385(5) 0.80693(18) 0.0960(5) 0.0438(17) Uani d U . . 1.0 . .
H H72 0.0892 0.8153 0.1436 0.053 Uiso calc U . R 1.0 . .
C C73 -0.0178(5) 0.77507(19) 0.1164(5) 0.0446(17) Uani d U . . 1.0 . .
C C74 -0.0943(5) 0.76248(19) 0.0505(5) 0.0442(17) Uani d U . . 1.0 . .
H H74 -0.1317 0.7407 0.0638 0.053 Uiso calc U . R 1.0 . .
C C75 -0.1163(5) 0.78220(19) -0.0362(5) 0.0413(16) Uani d U . . 1.0 . .
C C76 -0.0579(5) 0.81384(17) -0.0555(5) 0.0389(16) Uani d U . . 1.0 . .
H H76 -0.0741 0.827 -0.1143 0.047 Uiso calc U . R 1.0 . .
C C77 0.0081(6) 0.7538(2) 0.2096(6) 0.060(2) Uani d U . D 1.0 . .
F F13 0.051(2) 0.7212(3) 0.1932(11) 0.098(5) Uani d U P D 0.60(3) F 1
F F14 0.0743(17) 0.7705(5) 0.2735(13) 0.096(6) Uani d U P D 0.60(3) F 1
F F15 -0.0788(8) 0.7478(7) 0.2626(11) 0.092(5) Uani d U P D 0.60(3) F 1
F F13A -0.061(2) 0.7279(9) 0.231(2) 0.103(8) Uani d U P D 0.40(3) F 2
F F14A 0.0985(19) 0.7354(10) 0.1978(18) 0.107(8) Uani d U P D 0.40(3) F 2
F F15A 0.028(2) 0.7752(6) 0.2872(15) 0.075(6) Uani d U P D 0.40(3) F 2
C C78 -0.2012(6) 0.7694(2) -0.1065(5) 0.055(2) Uani d U . D 1.0 . .
F F16 -0.1932(8) 0.7340(2) -0.1308(10) 0.095(5) Uani d U P D 0.71(2) G 1
F F17 -0.2964(5) 0.7715(4) -0.0660(7) 0.093(4) Uani d U P D 0.71(2) G 1
F F18 -0.2083(11) 0.7881(4) -0.1894(7) 0.106(5) Uani d U P D 0.71(2) G 1
F F16A -0.1590(17) 0.7545(10) -0.1854(17) 0.106(10) Uani d U P D 0.29(2) G 2
F F17A -0.267(2) 0.7466(9) -0.0692(17) 0.101(10) Uani d U P D 0.29(2) G 2
F F18A -0.257(2) 0.7980(5) -0.140(2) 0.091(9) Uani d U P D 0.29(2) G 2
C C81 0.1042(5) 0.87051(17) -0.1359(5) 0.0424(16) Uani d U . . 1.0 . .
C C82 0.1162(5) 0.84058(18) -0.2009(5) 0.0430(16) Uani d U . . 1.0 . .
H H82 0.1096 0.8165 -0.1757 0.052 Uiso calc U . R 1.0 . .
C C83 0.1375(5) 0.84506(18) -0.3006(5) 0.0428(16) Uani d U . . 1.0 . .
C C84 0.1487(6) 0.8794(2) -0.3407(6) 0.056(2) Uani d U . . 1.0 . .
H H84 0.1609 0.8823 -0.409 0.067 Uiso calc U . R 1.0 . .
C C86 0.1211(6) 0.90539(19) -0.1791(5) 0.0542(19) Uani d U . . 1.0 . .
H H86 0.1184 0.9265 -0.1386 0.065 Uiso calc U . R 1.0 . .
C C87 0.1489(7) 0.8113(2) -0.3625(6) 0.058(2) Uani d U . . 1.0 . .
F F19 0.0644(4) 0.78916(14) -0.3610(4) 0.0863(15) Uani d U . . 1.0 . .
F F20 0.1630(5) 0.81834(14) -0.4587(3) 0.0877(16) Uani d U . . 1.0 . .
F F21 0.2300(4) 0.79048(14) -0.3324(4) 0.0899(16) Uani d U . . 1.0 . .
C C85 0.1416(6) 0.90962(19) -0.2792(6) 0.0542(19) Uani d U . D 1.0 . .
C C88 0.1656(12) 0.9468(4) -0.3245(10) 0.084(5) Uani d U P D 0.632(18) A 1
F F22 0.2410(12) 0.9467(2) -0.3898(8) 0.108(5) Uani d U P D 0.632(18) A 1
F F23 0.1954(13) 0.9714(3) -0.2565(9) 0.102(5) Uani d U P D 0.632(18) A 1
F F24 0.0797(11) 0.9597(4) -0.3703(15) 0.151(7) Uani d U P D 0.632(18) A 1
C C88A 0.140(2) 0.9487(5) -0.3183(14) 0.085(8) Uani d U P D 0.368(18) A 2
F F22A 0.142(3) 0.9499(5) -0.4159(11) 0.103(8) Uani d U P D 0.368(18) A 2
F F23A 0.0594(17) 0.9689(5) -0.2933(18) 0.120(8) Uani d U P D 0.368(18) A 2
F F24A 0.2265(19) 0.9657(8) -0.283(2) 0.121(10) Uani d U P D 0.368(18) A 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N2 . 1.922(6) ?
Ni1 N1 . 1.942(5) ?
Ni1 C43A . 1.994(15) ?
Ni1 C41 . 1.998(11) ?
Ni1 C42 . 2.002(11) ?
Ni1 C41A . 2.005(14) ?
Ni1 C42A . 2.013(14) ?
Ni1 C43 . 2.017(10) ?
C41 C42 . 1.364(13) ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C42 C43 . 1.359(14) ?
C42 C44 . 1.508(19) ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C44 H44A . 0.97 ?
C44 H44B . 0.97 ?
C44 H44C . 0.97 ?
C41A C42A . 1.354(15) ?
C41A H41C . 0.98 ?
C41A H41D . 0.98 ?
C42A C43A . 1.353(16) ?
C42A C44A . 1.50(2) ?
C43A H43C . 0.98 ?
C43A H43D . 0.98 ?
C44A H44D . 0.97 ?
C44A H44E . 0.97 ?
C44A H44F . 0.97 ?
N1 C1 . 1.272(8) ?
N1 C11 . 1.465(8) ?
N2 C3 . 1.264(8) ?
N2 C31 . 1.468(8) ?
B1 C71 . 1.626(10) ?
B1 C61 . 1.627(10) ?
B1 C51 . 1.634(10) ?
B1 C81 . 1.658(10) ?
C1 C4 . 1.484(9) ?
C1 C2 . 1.523(10) ?
C2 C3 . 1.521(9) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C3 C5 . 1.490(10) ?
C4 H4A . 0.97 ?
C4 H4B . 0.97 ?
C4 H4C . 0.97 ?
C5 H5A . 0.97 ?
C5 H5B . 0.97 ?
C5 H5C . 0.97 ?
C11 C12 . 1.399(10) ?
C11 C16 . 1.399(10) ?
C12 C13 . 1.397(10) ?
C12 C17 . 1.525(10) ?
C13 C14 . 1.371(12) ?
C13 H13 . 0.94 ?
C14 C15 . 1.381(12) ?
C14 H14 . 0.94 ?
C15 C16 . 1.383(11) ?
C15 H15 . 0.94 ?
C16 C20 . 1.523(11) ?
C17 C18 . 1.532(11) ?
C17 C19 . 1.537(11) ?
C17 H17 . 0.99 ?
C18 H18A . 0.97 ?
C18 H18B . 0.97 ?
C18 H18C . 0.97 ?
C19 H19A . 0.97 ?
C19 H19B . 0.97 ?
C19 H19C . 0.97 ?
C20 C21 . 1.522(12) ?
C20 C22 . 1.524(12) ?
C20 H20 . 0.99 ?
C21 H21A . 0.97 ?
C21 H21B . 0.97 ?
C21 H21C . 0.97 ?
C22 H22A . 0.97 ?
C22 H22B . 0.97 ?
C22 H22C . 0.97 ?
C31 C32 . 1.382(9) ?
C31 C36 . 1.385(10) ?
C32 C33 . 1.398(9) ?
C32 C37 . 1.445(11) ?
C33 C34 . 1.361(11) ?
C33 H33 . 0.94 ?
C34 C35 . 1.382(11) ?
C34 H34 . 0.94 ?
C35 C36 . 1.404(10) ?
C35 H35 . 0.94 ?
C36 H36 . 0.94 ?
C37 N37 . 1.140(10) ?
C51 C52 . 1.406(9) ?
C51 C56 . 1.410(9) ?
C52 C53 . 1.380(9) ?
C52 H52 . 0.94 ?
C53 C54 . 1.386(9) ?
C53 C57 . 1.492(10) ?
C54 C55 . 1.389(10) ?
C54 H54 . 0.94 ?
C55 C56 . 1.368(9) ?
C55 C58 . 1.493(10) ?
C56 H56 . 0.94 ?
C57 F3A . 1.314(14) ?
C57 F2 . 1.329(9) ?
C57 F1 . 1.331(10) ?
C57 F2A . 1.339(13) ?
C57 F1A . 1.341(14) ?
C57 F3 . 1.361(9) ?
C58 F4 . 1.293(8) ?
C58 F4A . 1.312(15) ?
C58 F6A . 1.314(16) ?
C58 F6 . 1.321(8) ?
C58 F5A . 1.331(15) ?
C58 F5 . 1.334(8) ?
C61 C66 . 1.388(9) ?
C61 C62 . 1.407(9) ?
C62 C63 . 1.409(10) ?
C62 H62 . 0.94 ?
C64 C65 . 1.366(11) ?
C64 C63 . 1.380(11) ?
C64 H64 . 0.94 ?
C65 C66 . 1.394(10) ?
C65 C68 . 1.494(12) ?
C66 H66 . 0.94 ?
C63 C67 . 1.493(14) ?
C63 C67A . 1.512(16) ?
C67 F7 . 1.304(12) ?
C67 F9 . 1.313(12) ?
C67 F8 . 1.318(12) ?
C67A F7A . 1.316(14) ?
C67A F8A . 1.323(14) ?
C67A F9A . 1.332(14) ?
C68 F12 . 1.283(11) ?
C68 F11A . 1.287(12) ?
C68 F10 . 1.295(11) ?
C68 F10A . 1.303(12) ?
C68 F12A . 1.349(12) ?
C68 F11 . 1.353(12) ?
C71 C76 . 1.398(9) ?
C71 C72 . 1.405(9) ?
C72 C73 . 1.387(9) ?
C72 H72 . 0.94 ?
C73 C74 . 1.368(9) ?
C73 C77 . 1.497(10) ?
C74 C75 . 1.386(9) ?
C74 H74 . 0.94 ?
C75 C76 . 1.391(9) ?
C75 C78 . 1.480(10) ?
C76 H76 . 0.94 ?
C77 F15A . 1.315(13) ?
C77 F13A . 1.320(12) ?
C77 F13 . 1.322(10) ?
C77 F14 . 1.325(11) ?
C77 F14A . 1.334(13) ?
C77 F15 . 1.341(10) ?
C78 F17A . 1.285(13) ?
C78 F18 . 1.304(9) ?
C78 F16A . 1.316(13) ?
C78 F18A . 1.325(13) ?
C78 F16 . 1.330(9) ?
C78 F17 . 1.335(9) ?
C81 C82 . 1.404(9) ?
C81 C86 . 1.410(9) ?
C82 C83 . 1.383(9) ?
C82 H82 . 0.94 ?
C83 C84 . 1.365(9) ?
C83 C87 . 1.489(10) ?
C84 C85 . 1.377(10) ?
C84 H84 . 0.94 ?
C86 C85 . 1.385(10) ?
C86 H86 . 0.94 ?
C87 F21 . 1.324(9) ?
C87 F19 . 1.334(9) ?
C87 F20 . 1.334(8) ?
C85 C88A . 1.510(18) ?
C85 C88 . 1.512(14) ?
C88 F22 . 1.312(12) ?
C88 F24 . 1.316(12) ?
C88 F23 . 1.321(12) ?
C88A F23A . 1.309(14) ?
C88A F22A . 1.313(14) ?
C88A F24A . 1.325(15) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Ni1 N1 . . 91.9(2) ?
N2 Ni1 C43A . . 99.3(8) ?
N1 Ni1 C43A . . 167.6(8) ?
N2 Ni1 C41 . . 163.8(7) ?
N1 Ni1 C41 . . 98.8(5) ?
N2 Ni1 C42 . . 133.1(5) ?
N1 Ni1 C42 . . 134.4(5) ?
C41 Ni1 C42 . . 39.9(4) ?
N2 Ni1 C41A . . 170.5(11) ?
N1 Ni1 C41A . . 97.0(10) ?
C43A Ni1 C41A . . 72.1(8) ?
N2 Ni1 C42A . . 134.4(8) ?
N1 Ni1 C42A . . 128.1(8) ?
C43A Ni1 C42A . . 39.5(5) ?
C41A Ni1 C42A . . 39.4(5) ?
N2 Ni1 C43 . . 97.1(5) ?
N1 Ni1 C43 . . 166.2(6) ?
C41 Ni1 C43 . . 70.3(6) ?
C42 Ni1 C43 . . 39.5(4) ?
C42 C41 Ni1 . . 70.2(6) ?
C42 C41 H41A . . 116.6 ?
Ni1 C41 H41A . . 116.6 ?
C42 C41 H41B . . 116.6 ?
Ni1 C41 H41B . . 116.6 ?
H41A C41 H41B . . 113.6 ?
C43 C42 C41 . . 116.2(14) ?
C43 C42 C44 . . 120.2(14) ?
C41 C42 C44 . . 121.6(15) ?
C43 C42 Ni1 . . 70.8(6) ?
C41 C42 Ni1 . . 69.9(6) ?
C44 C42 Ni1 . . 115.7(13) ?
C42 C43 Ni1 . . 69.7(6) ?
C42 C43 H43A . . 116.7 ?
Ni1 C43 H43A . . 116.7 ?
C42 C43 H43B . . 116.7 ?
Ni1 C43 H43B . . 116.7 ?
H43A C43 H43B . . 113.7 ?
C42 C44 H44A . . 109.5 ?
C42 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C42 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C42A C41A Ni1 . . 70.6(8) ?
C42A C41A H41C . . 116.6 ?
Ni1 C41A H41C . . 116.6 ?
C42A C41A H41D . . 116.6 ?
Ni1 C41A H41D . . 116.6 ?
H41C C41A H41D . . 113.6 ?
C43A C42A C41A . . 121.(2) ?
C43A C42A C44A . . 117.(2) ?
C41A C42A C44A . . 120.(2) ?
C43A C42A Ni1 . . 69.5(8) ?
C41A C42A Ni1 . . 70.0(8) ?
C44A C42A Ni1 . . 121.1(18) ?
C42A C43A Ni1 . . 71.0(8) ?
C42A C43A H43C . . 116.5 ?
Ni1 C43A H43C . . 116.5 ?
C42A C43A H43D . . 116.5 ?
Ni1 C43A H43D . . 116.5 ?
H43C C43A H43D . . 113.5 ?
C42A C44A H44D . . 109.5 ?
C42A C44A H44E . . 109.5 ?
H44D C44A H44E . . 109.5 ?
C42A C44A H44F . . 109.5 ?
H44D C44A H44F . . 109.5 ?
H44E C44A H44F . . 109.5 ?
C1 N1 C11 . . 118.6(6) ?
C1 N1 Ni1 . . 122.8(5) ?
C11 N1 Ni1 . . 118.0(4) ?
C3 N2 C31 . . 116.3(6) ?
C3 N2 Ni1 . . 123.1(5) ?
C31 N2 Ni1 . . 120.3(4) ?
C71 B1 C61 . . 106.0(5) ?
C71 B1 C51 . . 110.9(5) ?
C61 B1 C51 . . 110.9(6) ?
C71 B1 C81 . . 111.0(5) ?
C61 B1 C81 . . 113.7(6) ?
C51 B1 C81 . . 104.5(5) ?
N1 C1 C4 . . 125.8(7) ?
N1 C1 C2 . . 117.6(6) ?
C4 C1 C2 . . 116.6(6) ?
C3 C2 C1 . . 112.7(6) ?
C3 C2 H2A . . 109.1 ?
C1 C2 H2A . . 109.1 ?
C3 C2 H2B . . 109.1 ?
C1 C2 H2B . . 109.1 ?
H2A C2 H2B . . 107.8 ?
N2 C3 C5 . . 126.7(7) ?
N2 C3 C2 . . 118.6(7) ?
C5 C3 C2 . . 114.7(6) ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C12 C11 C16 . . 122.9(7) ?
C12 C11 N1 . . 116.9(6) ?
C16 C11 N1 . . 120.0(6) ?
C13 C12 C11 . . 116.7(7) ?
C13 C12 C17 . . 119.4(7) ?
C11 C12 C17 . . 123.9(7) ?
C14 C13 C12 . . 121.9(8) ?
C14 C13 H13 . . 119.0 ?
C12 C13 H13 . . 119.0 ?
C13 C14 C15 . . 119.4(9) ?
C13 C14 H14 . . 120.3 ?
C15 C14 H14 . . 120.3 ?
C14 C15 C16 . . 122.0(8) ?
C14 C15 H15 . . 119.0 ?
C16 C15 H15 . . 119.0 ?
C15 C16 C11 . . 117.0(7) ?
C15 C16 C20 . . 121.6(7) ?
C11 C16 C20 . . 121.4(7) ?
C12 C17 C18 . . 112.9(7) ?
C12 C17 C19 . . 110.8(7) ?
C18 C17 C19 . . 109.4(7) ?
C12 C17 H17 . . 107.9 ?
C18 C17 H17 . . 107.9 ?
C19 C17 H17 . . 107.9 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C16 . . 111.9(8) ?
C21 C20 C22 . . 109.7(8) ?
C16 C20 C22 . . 110.8(8) ?
C21 C20 H20 . . 108.1 ?
C16 C20 H20 . . 108.1 ?
C22 C20 H20 . . 108.1 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C32 C31 C36 . . 120.8(6) ?
C32 C31 N2 . . 119.6(6) ?
C36 C31 N2 . . 119.7(6) ?
C31 C32 C33 . . 119.4(7) ?
C31 C32 C37 . . 120.2(6) ?
C33 C32 C37 . . 120.3(7) ?
C34 C33 C32 . . 120.9(8) ?
C34 C33 H33 . . 119.6 ?
C32 C33 H33 . . 119.6 ?
C33 C34 C35 . . 119.5(7) ?
C33 C34 H34 . . 120.2 ?
C35 C34 H34 . . 120.2 ?
C34 C35 C36 . . 121.0(7) ?
C34 C35 H35 . . 119.5 ?
C36 C35 H35 . . 119.5 ?
C31 C36 C35 . . 118.4(7) ?
C31 C36 H36 . . 120.8 ?
C35 C36 H36 . . 120.8 ?
N37 C37 C32 . . 176.7(9) ?
C52 C51 C56 . . 114.9(6) ?
C52 C51 B1 . . 122.9(6) ?
C56 C51 B1 . . 122.1(6) ?
C53 C52 C51 . . 122.3(6) ?
C53 C52 H52 . . 118.9 ?
C51 C52 H52 . . 118.9 ?
C52 C53 C54 . . 120.9(6) ?
C52 C53 C57 . . 119.7(6) ?
C54 C53 C57 . . 119.4(6) ?
C53 C54 C55 . . 118.2(6) ?
C53 C54 H54 . . 120.9 ?
C55 C54 H54 . . 120.9 ?
C56 C55 C54 . . 120.5(6) ?
C56 C55 C58 . . 118.9(7) ?
C54 C55 C58 . . 120.6(6) ?
C55 C56 C51 . . 123.1(6) ?
C55 C56 H56 . . 118.5 ?
C51 C56 H56 . . 118.5 ?
F2 C57 F1 . . 106.3(8) ?
F3A C57 F2A . . 108.4(16) ?
F3A C57 F1A . . 109.2(19) ?
F2A C57 F1A . . 103.5(16) ?
F2 C57 F3 . . 104.3(7) ?
F1 C57 F3 . . 105.4(8) ?
F3A C57 C53 . . 117.0(17) ?
F2 C57 C53 . . 113.8(7) ?
F1 C57 C53 . . 115.7(9) ?
F2A C57 C53 . . 109.7(14) ?
F1A C57 C53 . . 108.3(17) ?
F3 C57 C53 . . 110.5(8) ?
F4A C58 F6A . . 105.(2) ?
F4 C58 F6 . . 108.1(7) ?
F4A C58 F5A . . 104.(2) ?
F6A C58 F5A . . 105.(2) ?
F4 C58 F5 . . 106.1(7) ?
F6 C58 F5 . . 103.6(7) ?
F4 C58 C55 . . 112.6(7) ?
F4A C58 C55 . . 118.(2) ?
F6A C58 C55 . . 115.(2) ?
F6 C58 C55 . . 114.4(7) ?
F5A C58 C55 . . 107.9(16) ?
F5 C58 C55 . . 111.4(6) ?
C66 C61 C62 . . 115.8(6) ?
C66 C61 B1 . . 126.1(6) ?
C62 C61 B1 . . 117.9(6) ?
C61 C62 C63 . . 121.8(7) ?
C61 C62 H62 . . 119.1 ?
C63 C62 H62 . . 119.1 ?
C65 C64 C63 . . 119.4(8) ?
C65 C64 H64 . . 120.3 ?
C63 C64 H64 . . 120.3 ?
C64 C65 C66 . . 120.7(8) ?
C64 C65 C68 . . 120.2(8) ?
C66 C65 C68 . . 119.1(8) ?
C61 C66 C65 . . 122.4(7) ?
C61 C66 H66 . . 118.8 ?
C65 C66 H66 . . 118.8 ?
C64 C63 C62 . . 119.8(8) ?
C64 C63 C67 . . 119.5(8) ?
C62 C63 C67 . . 120.6(9) ?
C64 C63 C67A . . 123.7(9) ?
C62 C63 C67A . . 116.5(9) ?
F7 C67 F9 . . 107.7(12) ?
F7 C67 F8 . . 105.8(11) ?
F9 C67 F8 . . 108.6(11) ?
F7 C67 C63 . . 109.0(11) ?
F9 C67 C63 . . 113.5(11) ?
F8 C67 C63 . . 111.9(11) ?
F7A C67A F8A . . 101.1(16) ?
F7A C67A F9A . . 106.1(17) ?
F8A C67A F9A . . 103.6(17) ?
F7A C67A C63 . . 115.2(14) ?
F8A C67A C63 . . 114.1(14) ?
F9A C67A C63 . . 115.1(15) ?
F12 C68 F10 . . 109.3(11) ?
F11A C68 F10A . . 110.9(15) ?
F11A C68 F12A . . 103.2(14) ?
F10A C68 F12A . . 104.8(15) ?
F12 C68 F11 . . 104.8(11) ?
F10 C68 F11 . . 104.0(10) ?
F12 C68 C65 . . 113.5(10) ?
F11A C68 C65 . . 117.1(10) ?
F10 C68 C65 . . 113.2(10) ?
F10A C68 C65 . . 111.6(11) ?
F12A C68 C65 . . 108.2(10) ?
F11 C68 C65 . . 111.2(9) ?
C76 C71 C72 . . 114.1(6) ?
C76 C71 B1 . . 123.4(6) ?
C72 C71 B1 . . 122.3(6) ?
C73 C72 C71 . . 123.1(6) ?
C73 C72 H72 . . 118.5 ?
C71 C72 H72 . . 118.5 ?
C74 C73 C72 . . 120.3(6) ?
C74 C73 C77 . . 120.1(6) ?
C72 C73 C77 . . 119.5(6) ?
C73 C74 C75 . . 119.4(6) ?
C73 C74 H74 . . 120.3 ?
C75 C74 H74 . . 120.3 ?
C74 C75 C76 . . 119.2(6) ?
C74 C75 C78 . . 119.8(6) ?
C76 C75 C78 . . 121.1(6) ?
C75 C76 C71 . . 123.8(6) ?
C75 C76 H76 . . 118.1 ?
C71 C76 H76 . . 118.1 ?
F15A C77 F13A . . 110.8(16) ?
F13 C77 F14 . . 105.3(10) ?
F15A C77 F14A . . 104.4(14) ?
F13A C77 F14A . . 104.1(13) ?
F13 C77 F15 . . 106.7(8) ?
F14 C77 F15 . . 103.8(9) ?
F15A C77 C73 . . 113.0(13) ?
F13A C77 C73 . . 114.8(11) ?
F13 C77 C73 . . 113.6(8) ?
F14 C77 C73 . . 115.1(10) ?
F14A C77 C73 . . 108.8(12) ?
F15 C77 C73 . . 111.5(8) ?
F17A C78 F16A . . 109.5(16) ?
F17A C78 F18A . . 107.0(16) ?
F16A C78 F18A . . 105.4(15) ?
F18 C78 F16 . . 107.1(8) ?
F18 C78 F17 . . 106.2(8) ?
F16 C78 F17 . . 103.3(8) ?
F17A C78 C75 . . 114.7(11) ?
F18 C78 C75 . . 114.3(7) ?
F16A C78 C75 . . 109.9(11) ?
F18A C78 C75 . . 110.0(10) ?
F16 C78 C75 . . 113.6(7) ?
F17 C78 C75 . . 111.4(7) ?
C82 C81 C86 . . 114.6(6) ?
C82 C81 B1 . . 122.0(6) ?
C86 C81 B1 . . 122.8(6) ?
C83 C82 C81 . . 122.7(6) ?
C83 C82 H82 . . 118.7 ?
C81 C82 H82 . . 118.7 ?
C84 C83 C82 . . 121.0(7) ?
C84 C83 C87 . . 121.1(6) ?
C82 C83 C87 . . 118.0(6) ?
C83 C84 C85 . . 118.6(7) ?
C83 C84 H84 . . 120.7 ?
C85 C84 H84 . . 120.7 ?
C85 C86 C81 . . 122.3(7) ?
C85 C86 H86 . . 118.9 ?
C81 C86 H86 . . 118.9 ?
F21 C87 F19 . . 105.2(7) ?
F21 C87 F20 . . 106.4(7) ?
F19 C87 F20 . . 105.0(6) ?
F21 C87 C83 . . 112.6(6) ?
F19 C87 C83 . . 113.3(7) ?
F20 C87 C83 . . 113.7(7) ?
C84 C85 C86 . . 120.8(7) ?
C84 C85 C88A . . 122.5(9) ?
C86 C85 C88A . . 116.2(9) ?
C84 C85 C88 . . 116.7(8) ?
C86 C85 C88 . . 122.3(8) ?
F22 C88 F24 . . 106.9(11) ?
F22 C88 F23 . . 105.5(11) ?
F24 C88 F23 . . 107.2(12) ?
F22 C88 C85 . . 115.1(11) ?
F24 C88 C85 . . 109.4(11) ?
F23 C88 C85 . . 112.2(11) ?
F23A C88A F22A . . 105.9(18) ?
F23A C88A F24A . . 106.5(18) ?
F22A C88A F24A . . 108.(2) ?
F23A C88A C85 . . 115.8(16) ?
F22A C88A C85 . . 112.2(15) ?
F24A C88A C85 . . 108.2(19) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ni1 C41 C42 C43 . . . . -55.3(12) ?
Ni1 C41 C42 C44 . . . . 108.5(15) ?
C41 C42 C43 Ni1 . . . . 54.8(12) ?
C44 C42 C43 Ni1 . . . . -109.2(15) ?
Ni1 C41A C42A C43A . . . . -49.(2) ?
Ni1 C41A C42A C44A . . . . 115.(2) ?
C41A C42A C43A Ni1 . . . . 50.(2) ?
C44A C42A C43A Ni1 . . . . -115.(2) ?
C11 N1 C1 C4 . . . . 1.0(10) ?
Ni1 N1 C1 C4 . . . . -170.3(6) ?
C11 N1 C1 C2 . . . . -179.2(6) ?
Ni1 N1 C1 C2 . . . . 9.6(9) ?
N1 C1 C2 C3 . . . . -55.7(9) ?
C4 C1 C2 C3 . . . . 124.2(7) ?
C31 N2 C3 C5 . . . . -2.5(10) ?
Ni1 N2 C3 C5 . . . . -177.2(6) ?
C31 N2 C3 C2 . . . . 176.4(6) ?
Ni1 N2 C3 C2 . . . . 1.8(9) ?
C1 C2 C3 N2 . . . . 49.5(9) ?
C1 C2 C3 C5 . . . . -131.4(7) ?
C1 N1 C11 C12 . . . . 93.8(8) ?
Ni1 N1 C11 C12 . . . . -94.6(6) ?
C1 N1 C11 C16 . . . . -90.2(8) ?
Ni1 N1 C11 C16 . . . . 81.4(7) ?
C16 C11 C12 C13 . . . . 1.4(11) ?
N1 C11 C12 C13 . . . . 177.3(6) ?
C16 C11 C12 C17 . . . . 177.3(7) ?
N1 C11 C12 C17 . . . . -6.8(10) ?
C11 C12 C13 C14 . . . . -1.5(12) ?
C17 C12 C13 C14 . . . . -177.6(8) ?
C12 C13 C14 C15 . . . . 1.2(14) ?
C13 C14 C15 C16 . . . . -0.7(14) ?
C14 C15 C16 C11 . . . . 0.6(13) ?
C14 C15 C16 C20 . . . . 177.8(8) ?
C12 C11 C16 C15 . . . . -1.0(11) ?
N1 C11 C16 C15 . . . . -176.8(7) ?
C12 C11 C16 C20 . . . . -178.2(7) ?
N1 C11 C16 C20 . . . . 6.1(11) ?
C13 C12 C17 C18 . . . . -47.0(10) ?
C11 C12 C17 C18 . . . . 137.3(7) ?
C13 C12 C17 C19 . . . . 76.1(9) ?
C11 C12 C17 C19 . . . . -99.6(8) ?
C15 C16 C20 C21 . . . . 63.8(11) ?
C11 C16 C20 C21 . . . . -119.1(9) ?
C15 C16 C20 C22 . . . . -58.9(11) ?
C11 C16 C20 C22 . . . . 118.2(9) ?
C3 N2 C31 C32 . . . . -78.4(8) ?
Ni1 N2 C31 C32 . . . . 96.4(7) ?
C3 N2 C31 C36 . . . . 101.7(8) ?
Ni1 N2 C31 C36 . . . . -83.4(7) ?
C36 C31 C32 C33 . . . . -0.4(11) ?
N2 C31 C32 C33 . . . . 179.7(6) ?
C36 C31 C32 C37 . . . . 176.9(7) ?
N2 C31 C32 C37 . . . . -3.0(10) ?
C31 C32 C33 C34 . . . . -1.4(11) ?
C37 C32 C33 C34 . . . . -178.7(7) ?
C32 C33 C34 C35 . . . . 2.2(12) ?
C33 C34 C35 C36 . . . . -1.3(12) ?
C32 C31 C36 C35 . . . . 1.3(11) ?
N2 C31 C36 C35 . . . . -178.8(6) ?
C34 C35 C36 C31 . . . . -0.5(12) ?
C71 B1 C51 C52 . . . . 31.1(9) ?
C61 B1 C51 C52 . . . . 148.5(6) ?
C81 B1 C51 C52 . . . . -88.6(7) ?
C71 B1 C51 C56 . . . . -153.1(6) ?
C61 B1 C51 C56 . . . . -35.6(8) ?
C81 B1 C51 C56 . . . . 87.2(7) ?
C56 C51 C52 C53 . . . . 3.8(9) ?
B1 C51 C52 C53 . . . . 179.9(6) ?
C51 C52 C53 C54 . . . . -2.7(10) ?
C51 C52 C53 C57 . . . . 177.8(6) ?
C52 C53 C54 C55 . . . . 0.0(10) ?
C57 C53 C54 C55 . . . . 179.5(6) ?
C53 C54 C55 C56 . . . . 1.3(10) ?
C53 C54 C55 C58 . . . . -178.7(6) ?
C54 C55 C56 C51 . . . . 0.0(11) ?
C58 C55 C56 C51 . . . . 180.0(6) ?
C52 C51 C56 C55 . . . . -2.5(10) ?
B1 C51 C56 C55 . . . . -178.6(6) ?
C52 C53 C57 F3A . . . . -159.(2) ?
C54 C53 C57 F3A . . . . 22.(2) ?
C52 C53 C57 F2 . . . . 112.2(12) ?
C54 C53 C57 F2 . . . . -67.4(13) ?
C52 C53 C57 F1 . . . . -11.3(14) ?
C54 C53 C57 F1 . . . . 169.1(12) ?
C52 C53 C57 F2A . . . . 77.(2) ?
C54 C53 C57 F2A . . . . -102.(2) ?
C52 C53 C57 F1A . . . . -34.8(18) ?
C54 C53 C57 F1A . . . . 145.7(17) ?
C52 C53 C57 F3 . . . . -130.9(10) ?
C54 C53 C57 F3 . . . . 49.5(11) ?
C56 C55 C58 F4 . . . . -64.9(10) ?
C54 C55 C58 F4 . . . . 115.1(9) ?
C56 C55 C58 F4A . . . . -13.(3) ?
C54 C55 C58 F4A . . . . 167.(3) ?
C56 C55 C58 F6A . . . . 113.(3) ?
C54 C55 C58 F6A . . . . -67.(3) ?
C56 C55 C58 F6 . . . . 171.2(8) ?
C54 C55 C58 F6 . . . . -8.8(11) ?
C56 C55 C58 F5A . . . . -131.(3) ?
C54 C55 C58 F5A . . . . 49.(3) ?
C56 C55 C58 F5 . . . . 54.2(10) ?
C54 C55 C58 F5 . . . . -125.8(8) ?
C71 B1 C61 C66 . . . . -95.9(8) ?
C51 B1 C61 C66 . . . . 143.7(7) ?
C81 B1 C61 C66 . . . . 26.3(10) ?
C71 B1 C61 C62 . . . . 80.2(7) ?
C51 B1 C61 C62 . . . . -40.2(8) ?
C81 B1 C61 C62 . . . . -157.6(6) ?
C66 C61 C62 C63 . . . . -1.9(10) ?
B1 C61 C62 C63 . . . . -178.4(7) ?
C63 C64 C65 C66 . . . . 2.3(12) ?
C63 C64 C65 C68 . . . . 179.4(8) ?
C62 C61 C66 C65 . . . . 3.1(10) ?
B1 C61 C66 C65 . . . . 179.3(7) ?
C64 C65 C66 C61 . . . . -3.4(12) ?
C68 C65 C66 C61 . . . . 179.4(7) ?
C65 C64 C63 C62 . . . . -1.2(12) ?
C65 C64 C63 C67 . . . . -177.0(9) ?
C65 C64 C63 C67A . . . . 178.9(11) ?
C61 C62 C63 C64 . . . . 1.0(12) ?
C61 C62 C63 C67 . . . . 176.8(9) ?
C61 C62 C63 C67A . . . . -179.0(10) ?
C64 C63 C67 F7 . . . . -91.9(15) ?
C62 C63 C67 F7 . . . . 92.4(15) ?
C64 C63 C67 F9 . . . . 148.1(14) ?
C62 C63 C67 F9 . . . . -27.6(18) ?
C64 C63 C67 F8 . . . . 24.8(16) ?
C62 C63 C67 F8 . . . . -150.9(12) ?
C64 C63 C67A F7A . . . . -141.5(18) ?
C62 C63 C67A F7A . . . . 39.(2) ?
C64 C63 C67A F8A . . . . -25.(2) ?
C62 C63 C67A F8A . . . . 154.9(19) ?
C64 C63 C67A F9A . . . . 95.(2) ?
C62 C63 C67A F9A . . . . -85.(2) ?
C64 C65 C68 F12 . . . . -95.3(17) ?
C66 C65 C68 F12 . . . . 81.8(17) ?
C64 C65 C68 F11A . . . . -155.3(18) ?
C66 C65 C68 F11A . . . . 22.(2) ?
C64 C65 C68 F10 . . . . 30.1(17) ?
C66 C65 C68 F10 . . . . -152.7(14) ?
C64 C65 C68 F10A . . . . 76.(2) ?
C66 C65 C68 F10A . . . . -107.3(19) ?
C64 C65 C68 F12A . . . . -39.3(18) ?
C66 C65 C68 F12A . . . . 137.9(16) ?
C64 C65 C68 F11 . . . . 146.8(14) ?
C66 C65 C68 F11 . . . . -36.0(16) ?
C61 B1 C71 C76 . . . . 90.3(7) ?
C51 B1 C71 C76 . . . . -149.3(6) ?
C81 B1 C71 C76 . . . . -33.7(8) ?
C61 B1 C71 C72 . . . . -85.2(7) ?
C51 B1 C71 C72 . . . . 35.3(8) ?
C81 B1 C71 C72 . . . . 150.9(6) ?
C76 C71 C72 C73 . . . . 3.8(9) ?
B1 C71 C72 C73 . . . . 179.6(6) ?
C71 C72 C73 C74 . . . . -1.9(11) ?
C71 C72 C73 C77 . . . . 176.2(6) ?
C72 C73 C74 C75 . . . . -1.0(10) ?
C77 C73 C74 C75 . . . . -179.1(6) ?
C73 C74 C75 C76 . . . . 1.8(10) ?
C73 C74 C75 C78 . . . . -178.2(6) ?
C74 C75 C76 C71 . . . . 0.4(10) ?
C78 C75 C76 C71 . . . . -179.7(6) ?
C72 C71 C76 C75 . . . . -3.0(9) ?
B1 C71 C76 C75 . . . . -178.8(6) ?
C74 C73 C77 F15A . . . . -141.7(16) ?
C72 C73 C77 F15A . . . . 40.2(18) ?
C74 C73 C77 F13A . . . . -13.(2) ?
C72 C73 C77 F13A . . . . 169.(2) ?
C74 C73 C77 F13 . . . . 66.0(15) ?
C72 C73 C77 F13 . . . . -112.2(15) ?
C74 C73 C77 F14 . . . . -172.5(14) ?
C72 C73 C77 F14 . . . . 9.3(16) ?
C74 C73 C77 F14A . . . . 103.(2) ?
C72 C73 C77 F14A . . . . -75.(2) ?
C74 C73 C77 F15 . . . . -54.6(15) ?
C72 C73 C77 F15 . . . . 127.2(14) ?
C74 C75 C78 F17A . . . . 18.(2) ?
C76 C75 C78 F17A . . . . -162.(2) ?
C74 C75 C78 F18 . . . . -174.0(11) ?
C76 C75 C78 F18 . . . . 6.0(13) ?
C74 C75 C78 F16A . . . . -106.(2) ?
C76 C75 C78 F16A . . . . 74.(2) ?
C74 C75 C78 F18A . . . . 138.7(19) ?
C76 C75 C78 F18A . . . . -41.(2) ?
C74 C75 C78 F16 . . . . -50.6(11) ?
C76 C75 C78 F16 . . . . 129.5(10) ?
C74 C75 C78 F17 . . . . 65.6(11) ?
C76 C75 C78 F17 . . . . -114.3(10) ?
C71 B1 C81 C82 . . . . -34.1(9) ?
C61 B1 C81 C82 . . . . -153.6(6) ?
C51 B1 C81 C82 . . . . 85.4(7) ?
C71 B1 C81 C86 . . . . 155.6(6) ?
C61 B1 C81 C86 . . . . 36.1(9) ?
C51 B1 C81 C86 . . . . -84.9(8) ?
C86 C81 C82 C83 . . . . -3.2(10) ?
B1 C81 C82 C83 . . . . -174.3(6) ?
C81 C82 C83 C84 . . . . 0.5(11) ?
C81 C82 C83 C87 . . . . 179.9(7) ?
C82 C83 C84 C85 . . . . 2.0(11) ?
C87 C83 C84 C85 . . . . -177.4(7) ?
C82 C81 C86 C85 . . . . 3.7(10) ?
B1 C81 C86 C85 . . . . 174.7(7) ?
C84 C83 C87 F21 . . . . 116.6(8) ?
C82 C83 C87 F21 . . . . -62.8(9) ?
C84 C83 C87 F19 . . . . -124.2(8) ?
C82 C83 C87 F19 . . . . 56.4(9) ?
C84 C83 C87 F20 . . . . -4.4(11) ?
C82 C83 C87 F20 . . . . 176.2(6) ?
C83 C84 C85 C86 . . . . -1.5(12) ?
C83 C84 C85 C88A . . . . -172.9(13) ?
C83 C84 C85 C88 . . . . 173.9(9) ?
C81 C86 C85 C84 . . . . -1.5(12) ?
C81 C86 C85 C88A . . . . 170.4(12) ?
C81 C86 C85 C88 . . . . -176.6(9) ?
C84 C85 C88 F22 . . . . -35.8(15) ?
C86 C85 C88 F22 . . . . 139.5(12) ?
C84 C85 C88 F24 . . . . 84.5(14) ?
C86 C85 C88 F24 . . . . -100.2(14) ?
C84 C85 C88 F23 . . . . -156.6(11) ?
C86 C85 C88 F23 . . . . 18.7(16) ?
C84 C85 C88A F23A . . . . 124.6(17) ?
C86 C85 C88A F23A . . . . -47.(2) ?
C84 C85 C88A F22A . . . . 3.(2) ?
C86 C85 C88A F22A . . . . -169.0(17) ?
C84 C85 C88A F24A . . . . -116.0(18) ?
C86 C85 C88A F24A . . . . 72.(2) ?

