 
data_NiOH
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         '{[iPr2NNF6]NiOH}2' 
_chemical_name_common            ? 
_chemical_melting_point          ? 
_chemical_formula_moiety        'C58 H72 F12 N4 Ni2 O2' 
_chemical_formula_sum 		'C58 H72 F12 N4 Ni2 O2' 
_chemical_formula_structural     ? 
_chemical_formula_weight         1202.61 
 
_chemical_formula_iupac          ? 
_chemical_formula_analytical     ? 
_chemical_compound_source        ? 

_publ_contact_author              'Timothy H. Warren'
_publ_contact_author_email        'thw@georgetown.edu'
_publ_author_name                 
'Kundu, S.; Phu, P. N.; Sokaras, D.; Kozimor, S. A.; Bertke, J. A.; Stieber, S. C. E.; Warren, T. H.'
 
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' 
 'O'  'O'   0.0106   0.0060 
 '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                    11.6731(10) 
_cell_length_b                    13.2679(11) 
_cell_length_c                    20.9329(18) 
_cell_angle_alpha                 82.6440(10) 
_cell_angle_beta                  76.3840(10) 
_cell_angle_gamma                 65.6130(10) 
_cell_volume                      2868.0(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature    100(2) 
_cell_measurement_reflns_used      9914 
_cell_measurement_theta_min        2.37 
_cell_measurement_theta_max       28.51 
_exptl_crystal_description       'block' 
_exptl_crystal_colour            'orange' 
_exptl_crystal_density_meas      ? 
_exptl_crystal_density_method    'not measured' 
_exptl_crystal_density_diffrn     1.393 
_exptl_crystal_F_000              1256 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max          0.31 
_exptl_crystal_size_mid          0.22 
_exptl_crystal_size_min          0.15 
_exptl_crystal_id                15197 
 
_exptl_absorpt_coefficient_mu     0.740 
_shelx_estimated_absorpt_T_min    0.803 
_shelx_estimated_absorpt_T_max    0.897 
_exptl_absorpt_correction_type   'integration' 
_exptl_absorpt_correction_T_min  0.6112 
_exptl_absorpt_correction_T_max  0.7457 
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)' 
 
_exptl_absorpt_special_details    ? 
_exptl_special_details 
; 
One distinct cell was identified using APEX2 (Bruker, 2014).  Four 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2014) then corrected for absorption by integration 
using SAINT/SADABS v2014/2 (Bruker, 2014) to sort, merge, and scale 
the combined data.  No decay correction was applied. 
; 
 
_diffrn_ambient_temperature      100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_wavelength_id  15197 
_diffrn_radiation_type           'MoK\a' 
_diffrn_radiation_source         'fine-focus sealed tube' 
_diffrn_radiation_monochromator  'graphite' 
_diffrn_source                    ? 
_diffrn_standards_number         ? 
_diffrn_standards_decay_%        ? 
_diffrn_standards_interval_time  ? 
 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD' 
_diffrn_measurement_method       'profile data from φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number            41401 
 
_diffrn_reflns_av_unetI/netI      0.0477 
_diffrn_reflns_av_R_equivalents   0.0394 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          1.686 
_diffrn_reflns_theta_max          28.578 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.991 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    0.991 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   0.991 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              14532 
_reflns_number_gt                 11002 
_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_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)' 
 
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)' 
_computing_data_reduction 
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4, (Bruker, 2014) 
; 
_computing_structure_solution    'SHELX-2014-4 (Sheldrick, 2015)' 
_computing_structure_refinement  'SHELX-2014-6 (Sheldrick, 2015)' 
_computing_molecular_graphics 
; 
SHELXTL v2014-4 (Bruker, 2014) 
; 
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)' 
 
_refine_special_details 
; 
Structure was phased by direct methods (Sheldrick, 2015).  Systematic 
conditions suggested the ambiguous space group.  The space group choice 
was confirmed by successful convergence of the full-matrix least-squares 
refinement on F².  The highest peaks in the final difference Fourier 
map were in the vicinity of an isopropyl methyl group and the Ni metal 
centers; the final map had no other significant features.  A final 
analysis of variance between observed and calculated structure factors 
showed little dependence on amplitude and resolution. 
; 
 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0420P)²+2.7200P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          14532 
_refine_ls_number_parameters      974 
_refine_ls_number_restraints      938 
_refine_ls_R_factor_all           0.0676 
_refine_ls_R_factor_gt            0.0442 
_refine_ls_wR_factor_ref          0.1089 
_refine_ls_wR_factor_gt           0.0991 
_refine_ls_goodness_of_fit_ref    1.028 
_refine_ls_restrained_S_all       1.023 
_refine_ls_shift/su_max           0.016 
_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 -0.08555(3) 0.81326(2) 0.26809(2) 0.01806(7) Uani 1 1 d D . . . . 
Ni2 Ni 0.13540(2) 0.59536(2) 0.25821(2) 0.01436(7) Uani 1 1 d D . . . . 
F1 F -0.42444(16) 1.16887(12) 0.19172(8) 0.0420(4) Uani 1 1 d . . . . . 
F2 F -0.29077(15) 1.07847(12) 0.10916(7) 0.0357(4) Uani 1 1 d . . . . . 
F3 F -0.45679(15) 1.04321(14) 0.15283(8) 0.0398(4) Uani 1 1 d . . . . . 
O1 O -0.02631(18) 0.66789(16) 0.23615(11) 0.0199(5) Uani 0.774(4) 1 d D U P A 1 
H1A H -0.005(4) 0.690(3) 0.1998(12) 0.030 Uiso 0.774(4) 1 d D U P A 1 
O2 O 0.09561(19) 0.74455(16) 0.27384(11) 0.0231(5) Uani 0.774(4) 1 d D U P A 1 
H2A H 0.063(4) 0.726(3) 0.3155(11) 0.035 Uiso 0.774(4) 1 d D U P A 1 
O1B O 0.0390(7) 0.7118(5) 0.2056(3) 0.0232(17) Uani 0.226(4) 1 d D U P A 2 
O2B O 0.0026(6) 0.6918(5) 0.3224(3) 0.0222(17) Uani 0.226(4) 1 d D U P A 2 
N1 N -0.17298(17) 0.91622(14) 0.20287(8) 0.0173(4) Uani 1 1 d . . . . . 
N2 N -0.22114(17) 0.87542(15) 0.34347(9) 0.0186(4) Uani 1 1 d . . . . . 
N3 N 0.30044(17) 0.54283(15) 0.28085(9) 0.0186(4) Uani 1 1 d . . . . . 
N4 N 0.14220(16) 0.45326(15) 0.24433(9) 0.0175(4) Uani 1 1 d . . . . . 
C1 C -0.2946(2) 0.98321(17) 0.21595(10) 0.0188(4) Uani 1 1 d . . . . . 
C2 C -0.3770(2) 0.98741(19) 0.27713(11) 0.0227(5) Uani 1 1 d . . . . . 
H2 H -0.4664 1.0270 0.2786 0.027 Uiso 1 1 calc R U . . . 
C3 C -0.3401(2) 0.93911(19) 0.33590(11) 0.0222(5) Uani 1 1 d D . . . . 
C4 C -0.3646(2) 1.0685(2) 0.16643(12) 0.0288(5) Uani 1 1 d . . . . . 
C5 C -0.4512(6) 0.9607(7) 0.3963(3) 0.0274(17) Uani 0.491(3) 1 d D U P B 1 
F4 F -0.5666(11) 1.0048(9) 0.3784(7) 0.061(3) Uani 0.491(3) 1 d D U P B 1 
F5 F -0.4546(10) 1.0357(7) 0.4343(5) 0.0404(19) Uani 0.491(3) 1 d D U P B 1 
F6 F -0.4425(11) 0.8696(6) 0.4328(5) 0.0324(15) Uani 0.491(3) 1 d D U P B 1 
C5B C -0.4538(10) 0.9658(12) 0.3950(5) 0.037(3) Uani 0.309(3) 1 d D U P B 2 
F4B F -0.5646(12) 0.9855(11) 0.3761(7) 0.0188(18) Uani 0.309(3) 1 d D U P B 2 
F5B F -0.4736(16) 1.0580(11) 0.4226(8) 0.040(3) Uani 0.309(3) 1 d D U P B 2 
F6B F -0.4423(19) 0.8880(12) 0.4422(8) 0.048(4) Uani 0.309(3) 1 d D U P B 2 
C5C C -0.4498(11) 0.9984(9) 0.3925(4) 0.044(3) Uani 0.200(3) 1 d D U P B 3 
F4C F -0.5475(19) 0.9719(15) 0.3871(11) 0.045(4) Uani 0.200(3) 1 d D U P B 3 
F5C F -0.4978(10) 1.1083(7) 0.3906(5) 0.062(3) Uani 0.200(3) 1 d D U P B 3 
F6C F -0.4298(10) 0.9656(12) 0.4525(4) 0.067(3) Uani 0.200(3) 1 d D U P B 3 
C6 C -0.0899(2) 0.90496(17) 0.13858(10) 0.0187(4) Uani 1 1 d . . . . . 
C7 C -0.1026(2) 0.84858(18) 0.09007(11) 0.0224(5) Uani 1 1 d . . . . . 
C8 C -0.0104(2) 0.8274(2) 0.03204(11) 0.0287(5) Uani 1 1 d . . . . . 
H8 H -0.0160 0.7882 -0.0012 0.034 Uiso 1 1 calc R U . . . 
C9 C 0.0890(3) 0.8619(2) 0.02172(12) 0.0342(6) Uani 1 1 d . . . . . 
H9 H 0.1510 0.8464 -0.0183 0.041 Uiso 1 1 calc R U . . . 
C10 C 0.0985(3) 0.9192(2) 0.06957(13) 0.0320(6) Uani 1 1 d . . . . . 
H10 H 0.1666 0.9436 0.0618 0.038 Uiso 1 1 calc R U . . . 
C11 C 0.0100(2) 0.94166(18) 0.12894(11) 0.0233(5) Uani 1 1 d D . . . . 
C12 C -0.1908(2) 0.86535(19) 0.40836(10) 0.0215(5) Uani 1 1 d . . . . . 
C13 C -0.1747(3) 0.9542(2) 0.42844(13) 0.0332(6) Uani 1 1 d . . . . . 
C14 C -0.1529(3) 0.9491(2) 0.49211(14) 0.0418(7) Uani 1 1 d . . . . . 
H14 H -0.1418 1.0089 0.5065 0.050 Uiso 1 1 calc R U . . . 
C15 C -0.1472(3) 0.8596(2) 0.53391(12) 0.0366(6) Uani 1 1 d . . . . . 
H15 H -0.1356 0.8587 0.5774 0.044 Uiso 1 1 calc R U . . . 
C16 C -0.1583(3) 0.7715(2) 0.51239(12) 0.0340(6) Uani 1 1 d . . . . . 
H16 H -0.1520 0.7088 0.5412 0.041 Uiso 1 1 calc R U . . . 
C17 C -0.1787(3) 0.7713(2) 0.44935(12) 0.0285(5) Uani 1 1 d D . . . . 
C18 C -0.2112(3) 0.8102(2) 0.09729(12) 0.0286(5) Uani 1 1 d . . . . . 
H18 H -0.2710 0.8360 0.1403 0.034 Uiso 1 1 calc R U . . . 
C20 C -0.1754(3) 1.0541(2) 0.38406(15) 0.0450(8) Uani 1 1 d . . . . . 
H20 H -0.2117 1.0535 0.3454 0.054 Uiso 1 1 calc R U . . . 
C22 C -0.1615(3) 0.6843(2) 0.09815(14) 0.0397(7) Uani 1 1 d . . . . . 
H22A H -0.1027 0.6570 0.0564 0.060 Uiso 1 1 calc R U . . . 
H22B H -0.2339 0.6623 0.1042 0.060 Uiso 1 1 calc R U . . . 
H22C H -0.1158 0.6527 0.1344 0.060 Uiso 1 1 calc R U . . . 
C23 C -0.2883(3) 0.8607(3) 0.04212(14) 0.0415(7) Uani 1 1 d . . . . . 
H23A H -0.2342 0.8303 -0.0001 0.062 Uiso 1 1 calc R U . . . 
H23B H -0.3156 0.9414 0.0399 0.062 Uiso 1 1 calc R U . . . 
H23C H -0.3642 0.8427 0.0515 0.062 Uiso 1 1 calc R U . . . 
C19 C 0.0241(11) 1.0056(8) 0.1804(4) 0.0277(19) Uani 0.69(4) 1 d D U P C 1 
H19 H -0.0198 0.9851 0.2240 0.033 Uiso 0.69(4) 1 calc R U P C 1 
C24 C 0.1592(9) 0.9810(12) 0.1864(7) 0.046(2) Uani 0.69(4) 1 d D U P C 1 
H24A H 0.2041 1.0050 0.1457 0.068 Uiso 0.69(4) 1 calc R U P C 1 
H24B H 0.2047 0.9013 0.1941 0.068 Uiso 0.69(4) 1 calc R U P C 1 
H24C H 0.1569 1.0208 0.2234 0.068 Uiso 0.69(4) 1 calc R U P C 1 
C25 C -0.0500(16) 1.1299(9) 0.1684(6) 0.043(2) Uani 0.69(4) 1 d D U P C 1 
H25A H -0.0474 1.1710 0.2034 0.065 Uiso 0.69(4) 1 calc R U P C 1 
H25B H -0.1395 1.1446 0.1684 0.065 Uiso 0.69(4) 1 calc R U P C 1 
H25C H -0.0106 1.1536 0.1258 0.065 Uiso 0.69(4) 1 calc R U P C 1 
C19B C 0.009(3) 1.0134(18) 0.1811(10) 0.026(3) Uani 0.31(4) 1 d D U P C 2 
H19B H -0.0123 0.9787 0.2252 0.031 Uiso 0.31(4) 1 calc R U P C 2 
C24B C 0.142(2) 1.010(3) 0.1733(15) 0.053(4) Uani 0.31(4) 1 d D U P C 2 
H24D H 0.1607 1.0523 0.1331 0.080 Uiso 0.31(4) 1 calc R U P C 2 
H24E H 0.2044 0.9334 0.1702 0.080 Uiso 0.31(4) 1 calc R U P C 2 
H24F H 0.1464 1.0434 0.2114 0.080 Uiso 0.31(4) 1 calc R U P C 2 
C25B C -0.091(3) 1.133(2) 0.1804(15) 0.042(4) Uani 0.31(4) 1 d D U P C 2 
H25D H -0.0810 1.1750 0.2126 0.063 Uiso 0.31(4) 1 calc R U P C 2 
H25E H -0.1773 1.1334 0.1918 0.063 Uiso 0.31(4) 1 calc R U P C 2 
H25F H -0.0776 1.1672 0.1365 0.063 Uiso 0.31(4) 1 calc R U P C 2 
C26 C -0.0379(4) 1.0428(3) 0.35890(16) 0.0569(9) Uani 1 1 d . . . . . 
H26A H -0.0024 1.0491 0.3955 0.085 Uiso 1 1 calc R U . . . 
H26B H -0.0360 1.1016 0.3257 0.085 Uiso 1 1 calc R U . . . 
H26C H 0.0137 0.9704 0.3392 0.085 Uiso 1 1 calc R U . . . 
C27 C -0.2569(4) 1.1638(3) 0.41783(19) 0.0583(10) Uani 1 1 d . . . . . 
H27A H -0.3443 1.1680 0.4355 0.088 Uiso 1 1 calc R U . . . 
H27B H -0.2598 1.2252 0.3859 0.088 Uiso 1 1 calc R U . . . 
H27C H -0.2191 1.1687 0.4538 0.088 Uiso 1 1 calc R U . . . 
C21 C -0.1687(4) 0.6637(3) 0.4258(2) 0.0320(9) Uani 0.750(5) 1 d D U P D 1 
H21 H -0.1915 0.6783 0.3814 0.038 Uiso 0.750(5) 1 calc R U P D 1 
C28 C -0.0300(4) 0.5764(3) 0.41934(18) 0.0368(10) Uani 0.750(5) 1 d D U P D 1 
H28A H 0.0262 0.5988 0.3832 0.055 Uiso 0.750(5) 1 calc R U P D 1 
H28B H -0.0270 0.5046 0.4102 0.055 Uiso 0.750(5) 1 calc R U P D 1 
H28C H -0.0009 0.5701 0.4605 0.055 Uiso 0.750(5) 1 calc R U P D 1 
C29 C -0.2629(5) 0.6212(4) 0.4726(2) 0.0486(12) Uani 0.750(5) 1 d D U P D 1 
H29A H -0.2322 0.5928 0.5137 0.073 Uiso 0.750(5) 1 calc R U P D 1 
H29B H -0.2688 0.5616 0.4520 0.073 Uiso 0.750(5) 1 calc R U P D 1 
H29C H -0.3478 0.6820 0.4820 0.073 Uiso 0.750(5) 1 calc R U P D 1 
C21B C -0.2304(10) 0.6895(8) 0.4341(6) 0.038(3) Uani 0.250(5) 1 d D U P D 2 
H21B H -0.2232 0.6946 0.3853 0.046 Uiso 0.250(5) 1 calc R U P D 2 
C28B C -0.3688(12) 0.7016(15) 0.4644(9) 0.077(5) Uani 0.250(5) 1 d D U P D 2 
H28D H -0.3857 0.7100 0.5120 0.115 Uiso 0.250(5) 1 calc R U P D 2 
H28E H -0.3797 0.6355 0.4559 0.115 Uiso 0.250(5) 1 calc R U P D 2 
H28F H -0.4291 0.7670 0.4446 0.115 Uiso 0.250(5) 1 calc R U P D 2 
C29B C -0.1377(12) 0.5712(9) 0.4501(6) 0.047(3) Uani 0.250(5) 1 d D U P D 2 
H29D H -0.0564 0.5518 0.4181 0.070 Uiso 0.250(5) 1 calc R U P D 2 
H29E H -0.1761 0.5188 0.4480 0.070 Uiso 0.250(5) 1 calc R U P D 2 
H29F H -0.1219 0.5679 0.4944 0.070 Uiso 0.250(5) 1 calc R U P D 2 
C30 C 0.3626(2) 0.4384(2) 0.29785(11) 0.0222(5) Uani 1 1 d D . . . . 
C31 C 0.3214(2) 0.35369(19) 0.29777(12) 0.0241(5) Uani 1 1 d . . . . . 
H31 H 0.3641 0.2855 0.3195 0.029 Uiso 1 1 calc R U . . . 
C32 C 0.2232(2) 0.36066(18) 0.26851(11) 0.0216(4) Uani 1 1 d D . . . . 
C33 C 0.4909(3) 0.3964(3) 0.3210(3) 0.0286(9) Uani 0.799(4) 1 d D U P E 1 
F7 F 0.5735(2) 0.3031(2) 0.29128(14) 0.0434(7) Uani 0.799(4) 1 d D U P E 1 
F8 F 0.55001(18) 0.46517(17) 0.31048(13) 0.0421(6) Uani 0.799(4) 1 d D U P E 1 
F9 F 0.4742(2) 0.37170(19) 0.38551(10) 0.0418(6) Uani 0.799(4) 1 d D U P E 1 
C33B C 0.5018(8) 0.3847(9) 0.3074(6) 0.033(4) Uani 0.201(4) 1 d D U P E 2 
F7B F 0.5469(10) 0.2771(7) 0.3228(5) 0.041(2) Uani 0.201(4) 1 d D U P E 2 
F8B F 0.5110(8) 0.4347(7) 0.3552(4) 0.041(2) Uani 0.201(4) 1 d D U P E 2 
F9B F 0.5805(6) 0.3994(7) 0.2529(4) 0.041(2) Uani 0.201(4) 1 d D U P E 2 
C34 C 0.2205(3) 0.2476(3) 0.2622(2) 0.0281(8) Uani 0.872(3) 1 d D U P F 1 
F10 F 0.29207(19) 0.16817(14) 0.29971(12) 0.0418(5) Uani 0.872(3) 1 d D U P F 1 
F11 F 0.2700(2) 0.21319(16) 0.20126(10) 0.0542(7) Uani 0.872(3) 1 d D U P F 1 
F12 F 0.10505(17) 0.24674(15) 0.27970(15) 0.0523(7) Uani 0.872(3) 1 d D U P F 1 
C34B C 0.212(2) 0.2507(12) 0.2633(11) 0.040(5) Uani 0.128(3) 1 d D U P F 2 
F10B F 0.1487(13) 0.2395(9) 0.2203(7) 0.040(3) Uani 0.128(3) 1 d D U P F 2 
F11B F 0.3259(10) 0.1667(11) 0.2483(8) 0.049(3) Uani 0.128(3) 1 d D U P F 2 
F12B F 0.1565(15) 0.2250(12) 0.3221(6) 0.058(4) Uani 0.128(3) 1 d D U P F 2 
C35 C 0.3526(2) 0.6258(2) 0.27864(12) 0.0240(5) Uani 1 1 d . . . . . 
C36 C 0.3409(2) 0.6758(2) 0.33610(13) 0.0271(5) Uani 1 1 d . . . . . 
C37 C 0.3849(3) 0.7609(2) 0.32980(15) 0.0372(6) Uani 1 1 d . . . . . 
H37 H 0.3769 0.7969 0.3680 0.045 Uiso 1 1 calc R U . . . 
C38 C 0.4393(3) 0.7934(3) 0.26976(17) 0.0460(8) Uani 1 1 d . . . . . 
H38 H 0.4689 0.8509 0.2667 0.055 Uiso 1 1 calc R U . . . 
C39 C 0.4509(3) 0.7423(3) 0.21366(16) 0.0436(7) Uani 1 1 d . . . . . 
H39 H 0.4899 0.7646 0.1724 0.052 Uiso 1 1 calc R U . . . 
C40 C 0.4067(2) 0.6590(2) 0.21632(13) 0.0316(6) Uani 1 1 d . . . . . 
C41 C 0.0673(2) 0.44294(18) 0.20050(11) 0.0214(4) Uani 1 1 d . . . . . 
C42 C 0.1259(3) 0.4240(2) 0.13422(12) 0.0302(5) Uani 1 1 d . . . . . 
C43 C 0.0585(3) 0.4034(2) 0.09349(14) 0.0392(7) Uani 1 1 d . . . . . 
H43 H 0.0967 0.3893 0.0484 0.047 Uiso 1 1 calc R U . . . 
C44 C -0.0618(3) 0.4031(2) 0.11755(15) 0.0383(7) Uani 1 1 d . . . . . 
H44 H -0.1040 0.3856 0.0897 0.046 Uiso 1 1 calc R U . . . 
C45 C -0.1204(3) 0.4282(2) 0.18162(14) 0.0307(6) Uani 1 1 d . . . . . 
H45 H -0.2045 0.4302 0.1973 0.037 Uiso 1 1 calc R U . . . 
C46 C -0.0594(2) 0.45098(18) 0.22467(12) 0.0239(5) Uani 1 1 d . . . . . 
C47 C 0.2855(3) 0.6425(2) 0.40443(13) 0.0323(6) Uani 1 1 d . . . . . 
H47 H 0.2670 0.5765 0.4007 0.039 Uiso 1 1 calc R U . . . 
C49 C 0.2555(3) 0.4297(3) 0.10444(13) 0.0416(7) Uani 1 1 d . . . . . 
H49 H 0.2913 0.4377 0.1416 0.050 Uiso 1 1 calc R U . . . 
C50 C -0.1338(2) 0.4858(2) 0.29325(13) 0.0265(5) Uani 1 1 d . . . . . 
H50 H -0.0801 0.5065 0.3156 0.032 Uiso 1 1 calc R U . . . 
C51 C 0.1600(3) 0.7349(3) 0.43475(16) 0.0488(8) Uani 1 1 d . . . . . 
H51A H 0.1760 0.8006 0.4387 0.073 Uiso 1 1 calc R U . . . 
H51B H 0.1261 0.7102 0.4784 0.073 Uiso 1 1 calc R U . . . 
H51C H 0.0974 0.7533 0.4066 0.073 Uiso 1 1 calc R U . . . 
C52 C 0.3815(3) 0.6101(3) 0.45079(14) 0.0397(7) Uani 1 1 d . . . . . 
H52A H 0.4615 0.5494 0.4321 0.060 Uiso 1 1 calc R U . . . 
H52B H 0.3443 0.5861 0.4939 0.060 Uiso 1 1 calc R U . . . 
H52C H 0.3997 0.6741 0.4557 0.060 Uiso 1 1 calc R U . . . 
C48 C 0.4178(2) 0.6066(2) 0.15356(13) 0.0350(6) Uani 1 1 d D . . . . 
H48A H 0.3405 0.5892 0.1586 0.042 Uiso 0.730(13) 1 calc R U P G 1 
H48B H 0.3749 0.5537 0.1678 0.042 Uiso 0.270(13) 1 calc R U P G 2 
C53 C 0.4193(7) 0.6866(5) 0.0936(2) 0.0464(14) Uani 0.730(13) 1 d D U P G 1 
H53A H 0.4984 0.6996 0.0851 0.070 Uiso 0.730(13) 1 calc R U P G 1 
H53B H 0.3449 0.7570 0.1024 0.070 Uiso 0.730(13) 1 calc R U P G 1 
H53C H 0.4155 0.6541 0.0550 0.070 Uiso 0.730(13) 1 calc R U P G 1 
C54 C 0.5352(5) 0.4990(5) 0.1432(3) 0.0468(15) Uani 0.730(13) 1 d D U P G 1 
H54A H 0.5383 0.4647 0.1038 0.070 Uiso 0.730(13) 1 calc R U P G 1 
H54B H 0.5309 0.4488 0.1815 0.070 Uiso 0.730(13) 1 calc R U P G 1 
H54C H 0.6127 0.5138 0.1377 0.070 Uiso 0.730(13) 1 calc R U P G 1 
C53B C 0.346(2) 0.6848(13) 0.1040(8) 0.072(6) Uani 0.270(13) 1 d D U P G 2 
H53D H 0.3749 0.7454 0.0923 0.108 Uiso 0.270(13) 1 calc R U P G 2 
H53E H 0.2534 0.7151 0.1231 0.108 Uiso 0.270(13) 1 calc R U P G 2 
H53F H 0.3617 0.6447 0.0645 0.108 Uiso 0.270(13) 1 calc R U P G 2 
C54B C 0.5543(9) 0.5358(16) 0.1179(10) 0.064(5) Uani 0.270(13) 1 d D U P G 2 
H54D H 0.5497 0.5017 0.0803 0.096 Uiso 0.270(13) 1 calc R U P G 2 
H54E H 0.5979 0.4777 0.1483 0.096 Uiso 0.270(13) 1 calc R U P G 2 
H54F H 0.6024 0.5828 0.1024 0.096 Uiso 0.270(13) 1 calc R U P G 2 
C55 C 0.2386(5) 0.5301(4) 0.0606(2) 0.0846(14) Uani 1 1 d . U . . . 
H55A H 0.3214 0.5366 0.0452 0.127 Uiso 1 1 calc R U . . . 
H55B H 0.1771 0.5959 0.0850 0.127 Uiso 1 1 calc R U . . . 
H55C H 0.2061 0.5241 0.0228 0.127 Uiso 1 1 calc R U . . . 
C56 C 0.3526(4) 0.3250(4) 0.0692(2) 0.0803(13) Uani 1 1 d . U . . . 
H56A H 0.3266 0.3199 0.0289 0.120 Uiso 1 1 calc R U . . . 
H56B H 0.3560 0.2600 0.0981 0.120 Uiso 1 1 calc R U . . . 
H56C H 0.4377 0.3278 0.0579 0.120 Uiso 1 1 calc R U . . . 
C57 C -0.2595(2) 0.5882(2) 0.29043(16) 0.0391(7) Uani 1 1 d . . . . . 
H57A H -0.2396 0.6481 0.2647 0.059 Uiso 1 1 calc R U . . . 
H57B H -0.3042 0.6123 0.3352 0.059 Uiso 1 1 calc R U . . . 
H57C H -0.3145 0.5691 0.2696 0.059 Uiso 1 1 calc R U . . . 
C58 C -0.1644(3) 0.3922(2) 0.33466(15) 0.0403(7) Uani 1 1 d . . . . . 
H58A H -0.2009 0.3598 0.3094 0.060 Uiso 1 1 calc R U . . . 
H58B H -0.2264 0.4221 0.3752 0.060 Uiso 1 1 calc R U . . . 
H58C H -0.0853 0.3349 0.3458 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 O1B 1.892(6) . ? 
Ni1 O1 1.9122(19) . ? 
Ni1 O2B 1.913(6) . ? 
Ni1 N2 1.9377(18) . ? 
Ni1 N1 1.9489(18) . ? 
Ni1 O2 1.954(2) . ? 
Ni1 Ni2 2.9661(4) . ? 
Ni1 H1A 2.07(4) . ? 
Ni1 H2A 2.05(4) . ? 
Ni2 O1 1.8705(19) . ? 
Ni2 O1B 1.891(6) . ? 
Ni2 O2 1.8911(19) . ? 
Ni2 N4 1.9108(18) . ? 
Ni2 N3 1.9127(18) . ? 
Ni2 O2B 1.915(5) . ? 
Ni2 H2A 2.00(4) . ? 
F1 C4 1.334(3) . ? 
F2 C4 1.328(3) . ? 
F3 C4 1.349(3) . ? 
O1 H1A 0.803(19) . ? 
O2 H2A 0.913(19) . ? 
N1 C1 1.311(3) . ? 
N1 C6 1.446(3) . ? 
N2 C3 1.330(3) . ? 
N2 C12 1.459(3) . ? 
N3 C30 1.319(3) . ? 
N3 C35 1.453(3) . ? 
N4 C32 1.329(3) . ? 
N4 C41 1.461(3) . ? 
C1 C2 1.401(3) . ? 
C1 C4 1.536(3) . ? 
C2 C3 1.389(3) . ? 
C2 H2 0.9500 . ? 
C3 C5C 1.535(8) . ? 
C3 C5B 1.539(7) . ? 
C3 C5 1.542(5) . ? 
C5 F6 1.324(6) . ? 
C5 F5 1.333(6) . ? 
C5 F4 1.352(6) . ? 
C5B F6B 1.321(8) . ? 
C5B F5B 1.330(8) . ? 
C5B F4B 1.354(8) . ? 
C5C F6C 1.316(9) . ? 
C5C F5C 1.327(9) . ? 
C5C F4C 1.356(9) . ? 
C6 C7 1.403(3) . ? 
C6 C11 1.404(3) . ? 
C7 C8 1.391(3) . ? 
C7 C18 1.522(3) . ? 
C8 C9 1.378(4) . ? 
C8 H8 0.9500 . ? 
C9 C10 1.381(4) . ? 
C9 H9 0.9500 . ? 
C10 C11 1.391(3) . ? 
C10 H10 0.9500 . ? 
C11 C19 1.530(5) . ? 
C11 C19B 1.532(8) . ? 
C12 C13 1.395(3) . ? 
C12 C17 1.396(3) . ? 
C13 C14 1.403(3) . ? 
C13 C20 1.517(4) . ? 
C14 C15 1.370(4) . ? 
C14 H14 0.9500 . ? 
C15 C16 1.368(4) . ? 
C15 H15 0.9500 . ? 
C16 C17 1.395(3) . ? 
C16 H16 0.9500 . ? 
C17 C21 1.521(4) . ? 
C17 C21B 1.538(8) . ? 
C18 C22 1.524(4) . ? 
C18 C23 1.545(4) . ? 
C18 H18 1.0000 . ? 
C20 C26 1.517(5) . ? 
C20 C27 1.526(4) . ? 
C20 H20 1.0000 . ? 
C22 H22A 0.9800 . ? 
C22 H22B 0.9800 . ? 
C22 H22C 0.9800 . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C19 C24 1.506(6) . ? 
C19 C25 1.533(6) . ? 
C19 H19 1.0000 . ? 
C24 H24A 0.9800 . ? 
C24 H24B 0.9800 . ? 
C24 H24C 0.9800 . ? 
C25 H25A 0.9800 . ? 
C25 H25B 0.9800 . ? 
C25 H25C 0.9800 . ? 
C19B C24B 1.505(9) . ? 
C19B C25B 1.532(9) . ? 
C19B H19B 1.0000 . ? 
C24B H24D 0.9800 . ? 
C24B H24E 0.9800 . ? 
C24B H24F 0.9800 . ? 
C25B H25D 0.9800 . ? 
C25B H25E 0.9800 . ? 
C25B H25F 0.9800 . ? 
C26 H26A 0.9800 . ? 
C26 H26B 0.9800 . ? 
C26 H26C 0.9800 . ? 
C27 H27A 0.9800 . ? 
C27 H27B 0.9800 . ? 
C27 H27C 0.9800 . ? 
C21 C29 1.533(5) . ? 
C21 C28 1.539(5) . ? 
C21 H21 1.0000 . ? 
C28 H28A 0.9800 . ? 
C28 H28B 0.9800 . ? 
C28 H28C 0.9800 . ? 
C29 H29A 0.9800 . ? 
C29 H29B 0.9800 . ? 
C29 H29C 0.9800 . ? 
C21B C28B 1.539(9) . ? 
C21B C29B 1.543(9) . ? 
C21B H21B 1.0000 . ? 
C28B H28D 0.9800 . ? 
C28B H28E 0.9800 . ? 
C28B H28F 0.9800 . ? 
C29B H29D 0.9800 . ? 
C29B H29E 0.9800 . ? 
C29B H29F 0.9800 . ? 
C30 C31 1.393(3) . ? 
C30 C33B 1.532(8) . ? 
C30 C33 1.541(4) . ? 
C31 C32 1.388(3) . ? 
C31 H31 0.9500 . ? 
C32 C34 1.536(3) . ? 
C32 C34B 1.538(9) . ? 
C33 F8 1.324(4) . ? 
C33 F7 1.333(4) . ? 
C33 F9 1.336(5) . ? 
C33B F8B 1.316(9) . ? 
C33B F7B 1.327(9) . ? 
C33B F9B 1.334(11) . ? 
C34 F12 1.316(4) . ? 
C34 F11 1.325(4) . ? 
C34 F10 1.339(4) . ? 
C34B F12B 1.324(18) . ? 
C34B F11B 1.333(18) . ? 
C34B F10B 1.347(19) . ? 
C35 C36 1.399(3) . ? 
C35 C40 1.411(3) . ? 
C36 C37 1.402(3) . ? 
C36 C47 1.516(4) . ? 
C37 C38 1.371(4) . ? 
C37 H37 0.9500 . ? 
C38 C39 1.382(5) . ? 
C38 H38 0.9500 . ? 
C39 C40 1.389(4) . ? 
C39 H39 0.9500 . ? 
C40 C48 1.518(4) . ? 
C41 C42 1.399(3) . ? 
C41 C46 1.409(3) . ? 
C42 C43 1.405(4) . ? 
C42 C49 1.524(4) . ? 
C43 C44 1.377(4) . ? 
C43 H43 0.9500 . ? 
C44 C45 1.368(4) . ? 
C44 H44 0.9500 . ? 
C45 C46 1.400(3) . ? 
C45 H45 0.9500 . ? 
C46 C50 1.510(3) . ? 
C47 C51 1.527(4) . ? 
C47 C52 1.547(4) . ? 
C47 H47 1.0000 . ? 
C49 C55 1.487(5) . ? 
C49 C56 1.526(5) . ? 
C49 H49 1.0000 . ? 
C50 C58 1.538(4) . ? 
C50 C57 1.541(3) . ? 
C50 H50 1.0000 . ? 
C51 H51A 0.9800 . ? 
C51 H51B 0.9800 . ? 
C51 H51C 0.9800 . ? 
C52 H52A 0.9800 . ? 
C52 H52B 0.9800 . ? 
C52 H52C 0.9800 . ? 
C48 C53B 1.509(8) . ? 
C48 C54 1.512(5) . ? 
C48 C54B 1.537(8) . ? 
C48 C53 1.539(4) . ? 
C48 H48A 1.0000 . ? 
C48 H48B 1.0000 . ? 
C53 H53A 0.9800 . ? 
C53 H53B 0.9800 . ? 
C53 H53C 0.9800 . ? 
C54 H54A 0.9800 . ? 
C54 H54B 0.9800 . ? 
C54 H54C 0.9800 . ? 
C53B H53D 0.9800 . ? 
C53B H53E 0.9800 . ? 
C53B H53F 0.9800 . ? 
C54B H54D 0.9800 . ? 
C54B H54E 0.9800 . ? 
C54B H54F 0.9800 . ? 
C55 H55A 0.9800 . ? 
C55 H55B 0.9800 . ? 
C55 H55C 0.9800 . ? 
C56 H56A 0.9800 . ? 
C56 H56B 0.9800 . ? 
C56 H56C 0.9800 . ? 
C57 H57A 0.9800 . ? 
C57 H57B 0.9800 . ? 
C57 H57C 0.9800 . ? 
C58 H58A 0.9800 . ? 
C58 H58B 0.9800 . ? 
C58 H58C 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 
O1B Ni1 O2B 77.4(2) . . ? 
O1B Ni1 N2 161.9(2) . . ? 
O1 Ni1 N2 126.40(9) . . ? 
O2B Ni1 N2 90.12(18) . . ? 
O1B Ni1 N1 94.62(18) . . ? 
O1 Ni1 N1 106.63(8) . . ? 
O2B Ni1 N1 169.6(2) . . ? 
N2 Ni1 N1 95.95(7) . . ? 
O1 Ni1 O2 75.57(8) . . ? 
N2 Ni1 O2 122.31(8) . . ? 
N1 Ni1 O2 131.42(8) . . ? 
O1B Ni1 Ni2 38.35(18) . . ? 
O1 Ni1 Ni2 37.86(6) . . ? 
O2B Ni1 Ni2 39.23(17) . . ? 
N2 Ni1 Ni2 128.73(5) . . ? 
N1 Ni1 Ni2 132.91(5) . . ? 
O2 Ni1 Ni2 38.75(6) . . ? 
O1 Ni1 H1A 22.8(7) . . ? 
N2 Ni1 H1A 145.5(10) . . ? 
N1 Ni1 H1A 89.2(9) . . ? 
O2 Ni1 H1A 75.8(12) . . ? 
Ni2 Ni1 H1A 46.3(10) . . ? 
O1 Ni1 H2A 78.2(11) . . ? 
N2 Ni1 H2A 99.3(7) . . ? 
N1 Ni1 H2A 156.6(8) . . ? 
O2 Ni1 H2A 26.3(6) . . ? 
Ni2 Ni1 H2A 42.3(10) . . ? 
H1A Ni1 H2A 88.2(15) . . ? 
O1 Ni2 O2 78.06(8) . . ? 
O1 Ni2 N4 92.13(8) . . ? 
O1B Ni2 N4 114.4(2) . . ? 
O2 Ni2 N4 169.44(8) . . ? 
O1 Ni2 N3 171.43(8) . . ? 
O1B Ni2 N3 137.0(3) . . ? 
O2 Ni2 N3 93.54(8) . . ? 
N4 Ni2 N3 96.36(8) . . ? 
O1B Ni2 O2B 77.4(2) . . ? 
N4 Ni2 O2B 121.6(2) . . ? 
N3 Ni2 O2B 112.2(2) . . ? 
O1 Ni2 Ni1 38.86(6) . . ? 
O1B Ni2 Ni1 38.37(17) . . ? 
O2 Ni2 Ni1 40.29(6) . . ? 
N4 Ni2 Ni1 129.31(5) . . ? 
N3 Ni2 Ni1 133.16(6) . . ? 
O2B Ni2 Ni1 39.17(17) . . ? 
O1 Ni2 H2A 80.3(11) . . ? 
O2 Ni2 H2A 27.0(7) . . ? 
N4 Ni2 H2A 148.0(8) . . ? 
N3 Ni2 H2A 93.0(12) . . ? 
Ni1 Ni2 H2A 43.4(11) . . ? 
Ni2 O1 Ni1 103.27(9) . . ? 
Ni2 O1 H1A 99(3) . . ? 
Ni1 O1 H1A 90(3) . . ? 
Ni2 O2 Ni1 100.95(9) . . ? 
Ni2 O2 H2A 83(2) . . ? 
Ni1 O2 H2A 82(3) . . ? 
Ni2 O1B Ni1 103.3(3) . . ? 
Ni1 O2B Ni2 101.6(3) . . ? 
C1 N1 C6 124.77(18) . . ? 
C1 N1 Ni1 123.15(15) . . ? 
C6 N1 Ni1 112.00(13) . . ? 
C3 N2 C12 118.57(18) . . ? 
C3 N2 Ni1 120.73(15) . . ? 
C12 N2 Ni1 120.19(14) . . ? 
C30 N3 C35 122.06(18) . . ? 
C30 N3 Ni2 122.30(15) . . ? 
C35 N3 Ni2 115.64(14) . . ? 
C32 N4 C41 117.82(18) . . ? 
C32 N4 Ni2 121.75(15) . . ? 
C41 N4 Ni2 120.12(14) . . ? 
N1 C1 C2 124.4(2) . . ? 
N1 C1 C4 124.3(2) . . ? 
C2 C1 C4 111.27(19) . . ? 
C3 C2 C1 126.1(2) . . ? 
C3 C2 H2 117.0 . . ? 
C1 C2 H2 117.0 . . ? 
N2 C3 C2 126.1(2) . . ? 
N2 C3 C5C 123.6(5) . . ? 
C2 C3 C5C 108.0(5) . . ? 
N2 C3 C5B 120.9(5) . . ? 
C2 C3 C5B 113.0(5) . . ? 
N2 C3 C5 118.9(4) . . ? 
C2 C3 C5 114.9(4) . . ? 
F2 C4 F1 106.9(2) . . ? 
F2 C4 F3 106.74(19) . . ? 
F1 C4 F3 106.1(2) . . ? 
F2 C4 C1 115.4(2) . . ? 
F1 C4 C1 110.65(19) . . ? 
F3 C4 C1 110.5(2) . . ? 
F6 C5 F5 108.2(6) . . ? 
F6 C5 F4 108.6(7) . . ? 
F5 C5 F4 104.9(7) . . ? 
F6 C5 C3 112.3(7) . . ? 
F5 C5 C3 111.1(7) . . ? 
F4 C5 C3 111.4(8) . . ? 
F6B C5B F5B 107.0(9) . . ? 
F6B C5B F4B 106.2(9) . . ? 
F5B C5B F4B 105.6(9) . . ? 
F6B C5B C3 115.5(13) . . ? 
F5B C5B C3 110.6(12) . . ? 
F4B C5B C3 111.3(10) . . ? 
F6C C5C F5C 106.9(9) . . ? 
F6C C5C F4C 105.5(10) . . ? 
F5C C5C F4C 105.1(9) . . ? 
F6C C5C C3 116.4(8) . . ? 
F5C C5C C3 117.4(8) . . ? 
F4C C5C C3 104.3(14) . . ? 
C7 C6 C11 121.8(2) . . ? 
C7 C6 N1 119.8(2) . . ? 
C11 C6 N1 118.14(19) . . ? 
C8 C7 C6 117.7(2) . . ? 
C8 C7 C18 118.5(2) . . ? 
C6 C7 C18 123.8(2) . . ? 
C9 C8 C7 121.5(2) . . ? 
C9 C8 H8 119.3 . . ? 
C7 C8 H8 119.3 . . ? 
C8 C9 C10 119.9(2) . . ? 
C8 C9 H9 120.0 . . ? 
C10 C9 H9 120.0 . . ? 
C9 C10 C11 121.2(2) . . ? 
C9 C10 H10 119.4 . . ? 
C11 C10 H10 119.4 . . ? 
C10 C11 C6 117.9(2) . . ? 
C10 C11 C19 119.4(5) . . ? 
C6 C11 C19 122.8(5) . . ? 
C10 C11 C19B 123.4(10) . . ? 
C6 C11 C19B 118.5(10) . . ? 
C13 C12 C17 120.8(2) . . ? 
C13 C12 N2 117.3(2) . . ? 
C17 C12 N2 121.9(2) . . ? 
C12 C13 C14 118.3(2) . . ? 
C12 C13 C20 123.2(2) . . ? 
C14 C13 C20 118.4(2) . . ? 
C15 C14 C13 121.3(3) . . ? 
C15 C14 H14 119.3 . . ? 
C13 C14 H14 119.3 . . ? 
C16 C15 C14 119.4(2) . . ? 
C16 C15 H15 120.3 . . ? 
C14 C15 H15 120.3 . . ? 
C15 C16 C17 121.8(2) . . ? 
C15 C16 H16 119.1 . . ? 
C17 C16 H16 119.1 . . ? 
C16 C17 C12 118.2(2) . . ? 
C16 C17 C21 118.1(3) . . ? 
C12 C17 C21 123.1(2) . . ? 
C16 C17 C21B 119.7(5) . . ? 
C12 C17 C21B 119.0(5) . . ? 
C7 C18 C22 111.5(2) . . ? 
C7 C18 C23 111.6(2) . . ? 
C22 C18 C23 109.8(2) . . ? 
C7 C18 H18 107.9 . . ? 
C22 C18 H18 107.9 . . ? 
C23 C18 H18 107.9 . . ? 
C13 C20 C26 108.6(3) . . ? 
C13 C20 C27 113.1(3) . . ? 
C26 C20 C27 110.8(3) . . ? 
C13 C20 H20 108.0 . . ? 
C26 C20 H20 108.0 . . ? 
C27 C20 H20 108.0 . . ? 
C18 C22 H22A 109.5 . . ? 
C18 C22 H22B 109.5 . . ? 
H22A C22 H22B 109.5 . . ? 
C18 C22 H22C 109.5 . . ? 
H22A C22 H22C 109.5 . . ? 
H22B C22 H22C 109.5 . . ? 
C18 C23 H23A 109.5 . . ? 
C18 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C18 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C24 C19 C11 116.4(8) . . ? 
C24 C19 C25 110.9(5) . . ? 
C11 C19 C25 109.0(8) . . ? 
C24 C19 H19 106.7 . . ? 
C11 C19 H19 106.7 . . ? 
C25 C19 H19 106.7 . . ? 
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 . . ? 
C19 C25 H25A 109.5 . . ? 
C19 C25 H25B 109.5 . . ? 
H25A C25 H25B 109.5 . . ? 
C19 C25 H25C 109.5 . . ? 
H25A C25 H25C 109.5 . . ? 
H25B C25 H25C 109.5 . . ? 
C24B C19B C11 108.8(19) . . ? 
C24B C19B C25B 110.9(10) . . ? 
C11 C19B C25B 114.3(19) . . ? 
C24B C19B H19B 107.5 . . ? 
C11 C19B H19B 107.5 . . ? 
C25B C19B H19B 107.5 . . ? 
C19B C24B H24D 109.5 . . ? 
C19B C24B H24E 109.5 . . ? 
H24D C24B H24E 109.5 . . ? 
C19B C24B H24F 109.5 . . ? 
H24D C24B H24F 109.5 . . ? 
H24E C24B H24F 109.5 . . ? 
C19B C25B H25D 109.5 . . ? 
C19B C25B H25E 109.5 . . ? 
H25D C25B H25E 109.5 . . ? 
C19B C25B H25F 109.5 . . ? 
H25D C25B H25F 109.5 . . ? 
H25E C25B H25F 109.5 . . ? 
C20 C26 H26A 109.5 . . ? 
C20 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
C20 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
C20 C27 H27A 109.5 . . ? 
C20 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C20 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
C17 C21 C29 110.7(3) . . ? 
C17 C21 C28 110.1(3) . . ? 
C29 C21 C28 110.8(3) . . ? 
C17 C21 H21 108.4 . . ? 
C29 C21 H21 108.4 . . ? 
C28 C21 H21 108.4 . . ? 
C21 C28 H28A 109.5 . . ? 
C21 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C21 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
C21 C29 H29A 109.5 . . ? 
C21 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C21 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
C17 C21B C28B 121.0(10) . . ? 
C17 C21B C29B 108.1(8) . . ? 
C28B C21B C29B 108.5(9) . . ? 
C17 C21B H21B 106.1 . . ? 
C28B C21B H21B 106.1 . . ? 
C29B C21B H21B 106.1 . . ? 
C21B C28B H28D 109.5 . . ? 
C21B C28B H28E 109.5 . . ? 
H28D C28B H28E 109.5 . . ? 
C21B C28B H28F 109.5 . . ? 
H28D C28B H28F 109.5 . . ? 
H28E C28B H28F 109.5 . . ? 
C21B C29B H29D 109.5 . . ? 
C21B C29B H29E 109.5 . . ? 
H29D C29B H29E 109.5 . . ? 
C21B C29B H29F 109.5 . . ? 
H29D C29B H29F 109.5 . . ? 
H29E C29B H29F 109.5 . . ? 
N3 C30 C31 125.1(2) . . ? 
N3 C30 C33B 126.3(5) . . ? 
C31 C30 C33B 107.6(5) . . ? 
N3 C30 C33 122.9(2) . . ? 
C31 C30 C33 112.0(2) . . ? 
C32 C31 C30 125.4(2) . . ? 
C32 C31 H31 117.3 . . ? 
C30 C31 H31 117.3 . . ? 
N4 C32 C31 125.1(2) . . ? 
N4 C32 C34 121.5(2) . . ? 
C31 C32 C34 113.3(2) . . ? 
N4 C32 C34B 119.1(9) . . ? 
C31 C32 C34B 115.8(9) . . ? 
F8 C33 F7 106.6(3) . . ? 
F8 C33 F9 106.5(4) . . ? 
F7 C33 F9 106.5(3) . . ? 
F8 C33 C30 116.1(3) . . ? 
F7 C33 C30 110.0(3) . . ? 
F9 C33 C30 110.6(3) . . ? 
F8B C33B F7B 106.9(9) . . ? 
F8B C33B F9B 107.9(9) . . ? 
F7B C33B F9B 107.0(9) . . ? 
F8B C33B C30 108.2(7) . . ? 
F7B C33B C30 116.4(9) . . ? 
F9B C33B C30 110.1(8) . . ? 
F12 C34 F11 108.5(3) . . ? 
F12 C34 F10 105.5(3) . . ? 
F11 C34 F10 105.2(3) . . ? 
F12 C34 C32 113.8(2) . . ? 
F11 C34 C32 111.0(3) . . ? 
F10 C34 C32 112.4(3) . . ? 
F12B C34B F11B 106.0(15) . . ? 
F12B C34B F10B 106.2(12) . . ? 
F11B C34B F10B 101.9(11) . . ? 
F12B C34B C32 107.4(13) . . ? 
F11B C34B C32 112.8(14) . . ? 
F10B C34B C32 121.4(15) . . ? 
C36 C35 C40 121.7(2) . . ? 
C36 C35 N3 120.6(2) . . ? 
C40 C35 N3 117.5(2) . . ? 
C35 C36 C37 117.6(2) . . ? 
C35 C36 C47 124.0(2) . . ? 
C37 C36 C47 118.3(2) . . ? 
C38 C37 C36 121.5(3) . . ? 
C38 C37 H37 119.2 . . ? 
C36 C37 H37 119.2 . . ? 
C37 C38 C39 119.9(3) . . ? 
C37 C38 H38 120.1 . . ? 
C39 C38 H38 120.1 . . ? 
C38 C39 C40 121.5(3) . . ? 
C38 C39 H39 119.3 . . ? 
C40 C39 H39 119.3 . . ? 
C39 C40 C35 117.8(3) . . ? 
C39 C40 C48 120.1(2) . . ? 
C35 C40 C48 122.1(2) . . ? 
C42 C41 C46 121.4(2) . . ? 
C42 C41 N4 117.8(2) . . ? 
C46 C41 N4 120.8(2) . . ? 
C41 C42 C43 117.7(2) . . ? 
C41 C42 C49 122.9(2) . . ? 
C43 C42 C49 119.4(2) . . ? 
C44 C43 C42 121.4(3) . . ? 
C44 C43 H43 119.3 . . ? 
C42 C43 H43 119.3 . . ? 
C45 C44 C43 119.9(2) . . ? 
C45 C44 H44 120.0 . . ? 
C43 C44 H44 120.0 . . ? 
C44 C45 C46 121.6(2) . . ? 
C44 C45 H45 119.2 . . ? 
C46 C45 H45 119.2 . . ? 
C45 C46 C41 117.6(2) . . ? 
C45 C46 C50 118.5(2) . . ? 
C41 C46 C50 123.9(2) . . ? 
C36 C47 C51 111.6(2) . . ? 
C36 C47 C52 111.5(2) . . ? 
C51 C47 C52 109.2(2) . . ? 
C36 C47 H47 108.2 . . ? 
C51 C47 H47 108.2 . . ? 
C52 C47 H47 108.2 . . ? 
C55 C49 C42 110.3(3) . . ? 
C55 C49 C56 111.6(3) . . ? 
C42 C49 C56 113.1(3) . . ? 
C55 C49 H49 107.2 . . ? 
C42 C49 H49 107.2 . . ? 
C56 C49 H49 107.2 . . ? 
C46 C50 C58 112.4(2) . . ? 
C46 C50 C57 110.4(2) . . ? 
C58 C50 C57 109.6(2) . . ? 
C46 C50 H50 108.1 . . ? 
C58 C50 H50 108.1 . . ? 
C57 C50 H50 108.1 . . ? 
C47 C51 H51A 109.5 . . ? 
C47 C51 H51B 109.5 . . ? 
H51A C51 H51B 109.5 . . ? 
C47 C51 H51C 109.5 . . ? 
H51A C51 H51C 109.5 . . ? 
H51B C51 H51C 109.5 . . ? 
C47 C52 H52A 109.5 . . ? 
C47 C52 H52B 109.5 . . ? 
H52A C52 H52B 109.5 . . ? 
C47 C52 H52C 109.5 . . ? 
H52A C52 H52C 109.5 . . ? 
H52B C52 H52C 109.5 . . ? 
C53B C48 C40 115.2(7) . . ? 
C54 C48 C40 110.8(3) . . ? 
C53B C48 C54B 108.9(10) . . ? 
C40 C48 C54B 116.5(7) . . ? 
C54 C48 C53 111.0(3) . . ? 
C40 C48 C53 111.5(3) . . ? 
C54 C48 H48A 107.8 . . ? 
C40 C48 H48A 107.8 . . ? 
C53 C48 H48A 107.8 . . ? 
C53B C48 H48B 105.0 . . ? 
C40 C48 H48B 105.0 . . ? 
C54B C48 H48B 105.0 . . ? 
C48 C53 H53A 109.5 . . ? 
C48 C53 H53B 109.5 . . ? 
H53A C53 H53B 109.5 . . ? 
C48 C53 H53C 109.5 . . ? 
H53A C53 H53C 109.5 . . ? 
H53B C53 H53C 109.5 . . ? 
C48 C54 H54A 109.5 . . ? 
C48 C54 H54B 109.5 . . ? 
H54A C54 H54B 109.5 . . ? 
C48 C54 H54C 109.5 . . ? 
H54A C54 H54C 109.5 . . ? 
H54B C54 H54C 109.5 . . ? 
C48 C53B H53D 109.5 . . ? 
C48 C53B H53E 109.5 . . ? 
H53D C53B H53E 109.5 . . ? 
C48 C53B H53F 109.5 . . ? 
H53D C53B H53F 109.5 . . ? 
H53E C53B H53F 109.5 . . ? 
C48 C54B H54D 109.5 . . ? 
C48 C54B H54E 109.5 . . ? 
H54D C54B H54E 109.5 . . ? 
C48 C54B H54F 109.5 . . ? 
H54D C54B H54F 109.5 . . ? 
H54E C54B H54F 109.5 . . ? 
C49 C55 H55A 109.5 . . ? 
C49 C55 H55B 109.5 . . ? 
H55A C55 H55B 109.5 . . ? 
C49 C55 H55C 109.5 . . ? 
H55A C55 H55C 109.5 . . ? 
H55B C55 H55C 109.5 . . ? 
C49 C56 H56A 109.5 . . ? 
C49 C56 H56B 109.5 . . ? 
H56A C56 H56B 109.5 . . ? 
C49 C56 H56C 109.5 . . ? 
H56A C56 H56C 109.5 . . ? 
H56B C56 H56C 109.5 . . ? 
C50 C57 H57A 109.5 . . ? 
C50 C57 H57B 109.5 . . ? 
H57A C57 H57B 109.5 . . ? 
C50 C57 H57C 109.5 . . ? 
H57A C57 H57C 109.5 . . ? 
H57B C57 H57C 109.5 . . ? 
C50 C58 H58A 109.5 . . ? 
C50 C58 H58B 109.5 . . ? 
H58A C58 H58B 109.5 . . ? 
C50 C58 H58C 109.5 . . ? 
H58A C58 H58C 109.5 . . ? 
H58B C58 H58C 109.5 . . ? 
 
_refine_diff_density_max    0.941 
_refine_diff_density_min   -0.565 
_refine_diff_density_rms    0.068 
 
 
 
_publ_requested_category         FM 
 
_publ_section_references 
; 
Bruker (2014). APEX2, SADABS, SAINT, SHELXTL, XCIF, XPREP. Bruker AXS, 
Inc., Madison, Wisconsin, USA. 
 
Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8. 
; 
 
_publ_section_figure_captions 
; 
Figure 1.  SHELXTL (Bruker, 2014) plot showing 35% probability ellipsoids 
for non-H atoms and circles of arbitrary size for H atoms. 
; 
 
_publ_section_exptl_prep 
; 
Crystals were grown from a solution of diethyl ether and pentane. 
; 
 
_publ_section_exptl_refinement 
; 
A structural model consisting of the target molecule was developed. 
There are many disordered moieties in the structure.  The two bridging 
hydroxides are disordered over two sites.  The like Ni-O distances were 
restrained to be similar (esd 0.01/%A).  One of the CF3 groups is disordered 
over three positions.  The like C-C, C-F, and F-F distances were restrained 
to be similar (0.01, 0.01, and 0.02/%A, respectively).  Two other CF3 groups 
are disordered over two positions.  The like C-C, C-F, and F-F distances were 
restrained to be similar (0.01, 0.01, and 0.02/%A, respectively).  Two 
isopropyl groups are disordered over two sites.  The like C-C distances 
were restrained to be similar (esd 0.01/%A).  The two methyl groups of 
another isopropyl are disordered over two sites.  The like C-C distances 
were restrained to be similar (esd 0.01/%A).  Similar displacement amplitudes 
(esd 0.01) were imposed on disordered sites overlapping by less than the sum 
of van der Waals radii. 
 
The hydroxyl H atoms on the major component of disordered sites were located 
in the difference map and their positions were allowed to refine.  The O-H 
distance was restrained to be 0.84/%A (esd 0.02).  The H atoms for the minor 
component of the disordered hydroxyls could not be located in the difference 
map, and thus were not added to the model.  Methyl H atom positions, R-CH₃, 
were optimized by rotation about R-C bonds with idealized C-H, R--H and H--H 
distances.  Remaining H atoms were included as riding idealized contributors. 
Methyl and hydroxyl H atom U's were assigned as 1.5 times Ueq of the 
carrier atom; remaining H atom U's were assigned as 1.2 times carrier Ueq. 
; 
 

