# Electronic Supplementary Material (ESI) for Energy & Environmental Science
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Energy Environ.Sci.'
_journal_coden_cambridge         1148
loop_
_publ_author_name
'Candace Seu'
'Aaron Appel'
'Michael Doud'
'Daniel Dubois'
'Cliff Kubiak'
_publ_contact_author_email       ckubiak@ucsd.edu
_publ_contact_author_name        'Cliff Kubiak'

data_cseu624_0m
_database_code_depnum_ccdc_archive 'CCDC 856314'
#TrackingRef 'cseu624.cif'

_audit_creation_date             2011-11-28
_audit_creation_method           
;
Olex2 1.1
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C62 H91 N5 Ni O4 P4, 2(B F4)'
_chemical_formula_sum            'C62 H91 B2 F8 N5 Ni O4 P4'
_chemical_formula_weight         1326.61
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.9269(10)
_cell_length_b                   15.0019(8)
_cell_length_c                   21.7450(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6428(7)
_cell_angle_gamma                90.00
_cell_volume                     6342.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3786
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.40
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_min  0.9445
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17445
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.71
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                4749
_reflns_number_total             5803
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XLMP, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1437
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.05922(2) 0.2500 0.02616(15) Uani 1 2 d S . .
P23 P 0.46635(3) 0.13384(4) 0.15961(3) 0.0387(2) Uani 1 1 d . . .
P5 P 0.38745(3) 0.06173(3) 0.24692(3) 0.02677(17) Uani 1 1 d . . .
F45 F 0.3467(4) 0.3287(5) 0.6773(3) 0.0771(17) Uani 0.50 1 d P A 2
F44 F 0.3210(7) 0.2124(6) 0.6105(4) 0.112(4) Uani 0.50 1 d P A 2
F43A F 0.3072(3) 0.2635(5) 0.7230(3) 0.1095(18) Uani 0.50 1 d P A 1
F45A F 0.3528(5) 0.3291(5) 0.6442(4) 0.099(2) Uani 0.50 1 d P A 1
F43 F 0.3094(3) 0.1994(3) 0.7090(2) 0.0757(14) Uani 0.50 1 d P A 2
F42 F 0.23868(12) 0.29450(16) 0.63623(12) 0.0960(7) Uani 1 1 d . A .
F44A F 0.3196(6) 0.1936(6) 0.6339(5) 0.130(4) Uani 0.50 1 d P A 1
O38 O 0.40972(18) 0.5927(2) 0.31914(17) 0.0412(8) Uani 0.50 1 d P B 2
O20A O 0.1015(7) 0.0459(8) -0.0753(6) 0.041(2) Uani 0.50 1 d P C 1
O20 O 0.0899(7) 0.0693(8) -0.0650(6) 0.038(2) Uani 0.50 1 d P C 2
O38A O 0.3616(2) 0.5690(3) 0.3587(2) 0.0434(10) Uani 0.50 1 d P D 1
N2 N 0.5000 -0.07364(18) 0.2500 0.0319(6) Uani 1 2 d S . .
N31 N 0.40485(11) 0.24229(13) 0.23745(13) 0.0496(6) Uani 1 1 d . . .
N13 N 0.33281(10) 0.07311(13) 0.12237(9) 0.0316(4) Uani 1 1 d . . .
C37A C 0.3632(3) 0.3341(4) 0.3275(3) 0.0295(12) Uani 0.50 1 d P D 1
H37A H 0.3522 0.2823 0.3465 0.035 Uiso 0.50 1 calc PR D 1
C36A C 0.3556(3) 0.4144(3) 0.3548(3) 0.0317(11) Uani 0.50 1 d P D 1
H36A H 0.3398 0.4164 0.3920 0.038 Uiso 0.50 1 calc PR D 1
C39A C 0.3797(4) 0.6518(4) 0.3341(4) 0.066(2) Uani 0.50 1 d P D 1
H39A H 0.3542 0.6589 0.2915 0.098 Uiso 0.50 1 calc PR D 1
H39B H 0.4281 0.6521 0.3349 0.098 Uiso 0.50 1 calc PR D 1
H39C H 0.3691 0.7000 0.3594 0.098 Uiso 0.50 1 calc PR D 1
C40 C 0.35223(12) 0.17660(14) 0.24173(12) 0.0374(6) Uani 1 1 d . . .
H40A H 0.3148 0.1814 0.2049 0.045 Uiso 1 1 calc R . .
H40B H 0.3339 0.1888 0.2787 0.045 Uiso 1 1 calc R . .
C35A C 0.3715(3) 0.4931(5) 0.3274(3) 0.0303(11) Uani 0.50 1 d P D 1
C32A C 0.3869(3) 0.3274(6) 0.2723(4) 0.0244(17) Uani 0.50 1 d P D 1
C33A C 0.4018(3) 0.4066(4) 0.2445(2) 0.0296(11) Uani 0.50 1 d P D 1
H33A H 0.4172 0.4043 0.2071 0.036 Uiso 0.50 1 calc PR D 1
C34A C 0.3944(4) 0.4886(5) 0.2713(4) 0.0296(16) Uani 0.50 1 d P D 1
H34A H 0.4046 0.5407 0.2520 0.036 Uiso 0.50 1 calc PR D 1
C37 C 0.3685(4) 0.3506(5) 0.2965(4) 0.0314(15) Uani 0.50 1 d P B 2
H37 H 0.3448 0.3055 0.3120 0.038 Uiso 0.50 1 calc PR B 2
C39 C 0.3758(5) 0.6130(7) 0.3664(6) 0.090(4) Uani 0.50 1 d P B 2
H39D H 0.3273 0.6052 0.3510 0.135 Uiso 0.50 1 calc PR B 2
H39E H 0.3851 0.6738 0.3793 0.135 Uiso 0.50 1 calc PR B 2
H39F H 0.3916 0.5742 0.4017 0.135 Uiso 0.50 1 calc PR B 2
C33 C 0.4303(3) 0.4047(3) 0.2214(3) 0.0347(12) Uani 0.50 1 d P B 2
H33 H 0.4490 0.3945 0.1864 0.042 Uiso 0.50 1 calc PR B 2
C34 C 0.4318(3) 0.4891(3) 0.2458(3) 0.0373(11) Uani 0.50 1 d P B 2
H34 H 0.4526 0.5348 0.2279 0.045 Uiso 0.50 1 calc PR B 2
C35 C 0.4025(4) 0.5074(4) 0.2969(4) 0.0257(15) Uani 0.50 1 d P B 2
C27A C 0.5583(5) 0.2265(7) -0.0079(5) 0.038(2) Uani 0.50 1 d P E 1
H27A H 0.5159 0.2175 -0.0389 0.046 Uiso 0.50 1 calc PR E 1
H27B H 0.5934 0.2457 -0.0296 0.046 Uiso 0.50 1 calc PR E 1
C4 C 0.5000 -0.2478(3) 0.2500 0.092(2) Uani 1 2 d S . .
H4A H 0.5458 -0.2691 0.2666 0.138 Uiso 0.50 1 calc PR . .
H4B H 0.4843 -0.2691 0.2077 0.138 Uiso 0.50 1 calc PR . .
H4C H 0.4699 -0.2691 0.2757 0.138 Uiso 0.50 1 calc PR . .
C21A C 0.0736(5) -0.0363(7) -0.1000(4) 0.046(2) Uani 0.50 1 d P C 1
H21A H 0.0355 -0.0257 -0.1348 0.069 Uiso 0.50 1 calc PR C 1
H21B H 0.0581 -0.0691 -0.0678 0.069 Uiso 0.50 1 calc PR C 1
H21C H 0.1082 -0.0700 -0.1143 0.069 Uiso 0.50 1 calc PR C 1
C3 C 0.5000 -0.1496(2) 0.2500 0.0440(9) Uani 1 2 d S . .
C29 C 0.5000(3) 0.2375(4) 0.0534(3) 0.0346(12) Uani 0.50 1 d P E 2
H29A H 0.4910 0.2933 0.0727 0.042 Uiso 0.50 1 calc PR E 2
H29B H 0.4570 0.2176 0.0269 0.042 Uiso 0.50 1 calc PR E 2
C36 C 0.3710(3) 0.4374(5) 0.3224(3) 0.0337(12) Uani 0.50 1 d P B 2
H36 H 0.3513 0.4481 0.3567 0.040 Uiso 0.50 1 calc PR B 2
C9 C 0.28191(15) -0.11554(19) 0.37835(12) 0.0476(7) Uani 1 1 d . . .
H9A H 0.2656 -0.1603 0.3464 0.057 Uiso 1 1 calc R . .
H9B H 0.2670 -0.1325 0.4163 0.057 Uiso 1 1 calc R . .
C32 C 0.4012(3) 0.3333(4) 0.2484(3) 0.0210(15) Uani 0.50 1 d P B 2
C12 C 0.33767(11) 0.00988(14) 0.17396(10) 0.0275(5) Uani 1 1 d . . .
H12A H 0.3604 -0.0442 0.1648 0.033 Uiso 1 1 calc R . .
H12B H 0.2920 -0.0057 0.1792 0.033 Uiso 1 1 calc R . .
C11 C 0.38639(14) -0.07987(17) 0.33424(11) 0.0391(6) Uani 1 1 d . . .
H11A H 0.4361 -0.0742 0.3452 0.047 Uiso 1 1 calc R . .
H11B H 0.3745 -0.1234 0.3007 0.047 Uiso 1 1 calc R . .
C10 C 0.36037(15) -0.1119(2) 0.39213(12) 0.0501(7) Uani 1 1 d . . .
H10A H 0.3788 -0.1707 0.4043 0.060 Uiso 1 1 calc R . .
H10B H 0.3768 -0.0716 0.4271 0.060 Uiso 1 1 calc R . .
C8 C 0.25123(13) -0.02598(18) 0.35565(11) 0.0387(6) Uani 1 1 d . . .
H8A H 0.2649 0.0179 0.3888 0.046 Uiso 1 1 calc R . .
H8B H 0.2014 -0.0302 0.3462 0.046 Uiso 1 1 calc R . .
C29A C 0.4977(3) 0.2694(4) 0.0805(3) 0.0278(11) Uani 0.50 1 d P E 1
H29C H 0.4509 0.2682 0.0557 0.033 Uiso 0.50 1 calc PR E 1
H29D H 0.4999 0.3098 0.1157 0.033 Uiso 0.50 1 calc PR E 1
C26A C 0.5802(3) 0.1395(4) 0.0270(3) 0.0311(13) Uani 0.50 1 d P E 1
H26A H 0.5918 0.0976 -0.0031 0.037 Uiso 0.50 1 calc PR E 1
H26B H 0.6221 0.1511 0.0583 0.037 Uiso 0.50 1 calc PR E 1
C28A C 0.5477(3) 0.2989(4) 0.0399(3) 0.0392(13) Uani 0.50 1 d P E 1
H28A H 0.5918 0.3131 0.0672 0.047 Uiso 0.50 1 calc PR E 1
H28B H 0.5302 0.3526 0.0172 0.047 Uiso 0.50 1 calc PR E 1
C7 C 0.27502(12) 0.00414(16) 0.29670(10) 0.0341(5) Uani 1 1 d . . .
H7A H 0.2553 0.0619 0.2832 0.041 Uiso 1 1 calc R . .
H7B H 0.2595 -0.0381 0.2628 0.041 Uiso 1 1 calc R . .
C6 C 0.35407(12) 0.01031(15) 0.31144(10) 0.0300(5) Uani 1 1 d . . .
H6 H 0.3667 0.0509 0.3474 0.036 Uiso 1 1 calc R . .
C25 C 0.53071(14) 0.0941(3) 0.05974(13) 0.0645(10) Uani 1 1 d . . .
H25A H 0.5501 0.0404 0.0814 0.077 Uiso 0.50 1 calc PR E 1
H25B H 0.4875 0.0801 0.0309 0.077 Uiso 0.50 1 calc PR E 1
H25C H 0.4865 0.0875 0.0307 0.077 Uiso 0.50 1 calc PR E 2
H25D H 0.5388 0.0394 0.0840 0.077 Uiso 0.50 1 calc PR E 2
C24 C 0.52265(13) 0.1686(2) 0.10583(14) 0.0568(9) Uani 1 1 d . E .
H24A H 0.5681 0.1850 0.1309 0.068 Uiso 0.50 1 calc PR F 2
H24 H 0.5685 0.1764 0.1330 0.068 Uiso 0.50 1 calc PR F 1
C22 C 0.39609(12) 0.08149(19) 0.10059(12) 0.0409(6) Uani 1 1 d . . .
H22A H 0.3875 0.1170 0.0624 0.049 Uiso 1 1 calc R . .
H22B H 0.4107 0.0228 0.0902 0.049 Uiso 1 1 calc R . .
C28 C 0.5511(5) 0.2562(7) 0.0108(4) 0.0358(19) Uani 0.50 1 d P E 2
H28C H 0.5326 0.3035 -0.0184 0.043 Uiso 0.50 1 calc PR E 2
H28D H 0.5939 0.2776 0.0370 0.043 Uiso 0.50 1 calc PR E 2
C27 C 0.5665(3) 0.1770(5) -0.0264(3) 0.0439(15) Uani 0.50 1 d P E 2
H27C H 0.6027 0.1922 -0.0480 0.053 Uiso 0.50 1 calc PR E 2
H27D H 0.5258 0.1611 -0.0579 0.053 Uiso 0.50 1 calc PR E 2
C26 C 0.5889(3) 0.0985(5) 0.0169(3) 0.0344(14) Uani 0.50 1 d P E 2
H26C H 0.6344 0.1083 0.0431 0.041 Uiso 0.50 1 calc PR E 2
H26D H 0.5893 0.0440 -0.0070 0.041 Uiso 0.50 1 calc PR E 2
C21 C 0.0548(4) -0.0148(6) -0.0800(4) 0.046(2) Uani 0.50 1 d P C 2
H21D H 0.0108 -0.0046 -0.1075 0.069 Uiso 0.50 1 calc PR C 2
H21E H 0.0486 -0.0427 -0.0419 0.069 Uiso 0.50 1 calc PR C 2
H21F H 0.0818 -0.0530 -0.1006 0.069 Uiso 0.50 1 calc PR C 2
C16 C 0.17999(13) 0.13698(19) 0.00047(12) 0.0484(7) Uani 1 1 d . C .
H16 H 0.1573 0.1891 -0.0151 0.058 Uiso 1 1 calc R . .
C15 C 0.23880(12) 0.14122(17) 0.04762(11) 0.0389(6) Uani 1 1 d . . .
H15 H 0.2558 0.1963 0.0634 0.047 Uiso 1 1 calc R . .
C14 C 0.27276(12) 0.06377(15) 0.07161(11) 0.0303(5) Uani 1 1 d . C .
C17 C 0.15454(13) 0.05474(18) -0.02389(11) 0.0426(7) Uani 1 1 d . . .
C19 C 0.24829(13) -0.01707(18) 0.04657(12) 0.0418(6) Uani 1 1 d . . .
H19 H 0.2716 -0.0691 0.0616 0.050 Uiso 1 1 calc R C .
C18 C 0.18860(12) -0.02192(19) -0.00127(11) 0.0397(6) Uani 1 1 d . C .
H18 H 0.1721 -0.0770 -0.0176 0.048 Uiso 1 1 calc R . .
B41 B 0.3055(2) 0.2626(2) 0.65883(17) 0.0584(9) Uani 1 1 d . . .
C1 C 0.42814(14) 0.24017(17) 0.17870(17) 0.0584(9) Uani 1 1 d . D .
H1A H 0.4620 0.2870 0.1800 0.070 Uiso 1 1 calc R . .
H1B H 0.3893 0.2541 0.1446 0.070 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0211(2) 0.0173(2) 0.0354(2) 0.000 -0.00406(17) 0.000
P23 0.0211(3) 0.0327(4) 0.0553(4) 0.0210(3) -0.0066(3) -0.0063(3)
P5 0.0226(3) 0.0195(3) 0.0333(3) -0.0014(2) -0.0044(2) 0.0001(2)
F45 0.090(4) 0.044(3) 0.092(4) -0.014(3) 0.008(4) -0.027(2)
F44 0.163(7) 0.101(7) 0.095(4) -0.052(4) 0.077(5) -0.044(5)
F43A 0.072(3) 0.158(6) 0.088(4) 0.020(4) -0.004(2) 0.005(4)
F45A 0.102(4) 0.054(3) 0.141(6) 0.016(5) 0.029(6) -0.020(3)
F43 0.122(4) 0.040(2) 0.064(3) 0.0139(19) 0.016(2) 0.018(2)
F42 0.0790(15) 0.0896(16) 0.1110(17) 0.0071(13) 0.0026(13) 0.0247(13)
F44A 0.130(7) 0.031(3) 0.219(13) -0.030(5) 0.020(7) 0.031(3)
O38 0.043(2) 0.0262(19) 0.057(2) -0.0063(16) 0.0167(17) -0.0022(16)
O20A 0.031(4) 0.042(6) 0.042(4) 0.013(4) -0.008(3) 0.000(3)
O20 0.030(5) 0.032(5) 0.042(4) 0.006(3) -0.014(3) -0.002(3)
O38A 0.057(3) 0.026(2) 0.051(2) -0.009(2) 0.017(2) -0.003(2)
N2 0.0343(16) 0.0252(15) 0.0360(15) 0.000 0.0073(12) 0.000
N31 0.0295(12) 0.0184(10) 0.0878(18) 0.0009(10) -0.0155(11) -0.0005(8)
N13 0.0232(10) 0.0338(11) 0.0338(10) 0.0073(8) -0.0023(8) -0.0052(8)
C37A 0.030(3) 0.028(3) 0.031(3) 0.002(2) 0.006(3) 0.010(2)
C36A 0.032(3) 0.034(3) 0.031(3) 0.000(2) 0.011(2) 0.008(2)
C39A 0.090(6) 0.025(4) 0.091(5) -0.013(3) 0.040(4) -0.015(4)
C40 0.0282(13) 0.0218(12) 0.0533(14) -0.0044(10) -0.0103(11) 0.0037(10)
C35A 0.025(3) 0.029(3) 0.037(3) -0.003(3) 0.006(2) 0.003(2)
C32A 0.020(4) 0.027(4) 0.026(5) 0.008(3) 0.006(3) -0.003(2)
C33A 0.035(3) 0.028(4) 0.026(2) 0.000(2) 0.007(2) -0.002(2)
C34A 0.040(4) 0.012(3) 0.035(4) -0.007(3) 0.005(4) -0.002(3)
C37 0.037(4) 0.028(4) 0.032(4) 0.004(3) 0.013(3) 0.000(3)
C39 0.117(8) 0.043(6) 0.138(9) -0.040(6) 0.089(7) -0.027(6)
C33 0.047(4) 0.023(3) 0.036(3) -0.004(2) 0.015(3) -0.007(2)
C34 0.043(3) 0.027(3) 0.044(3) 0.003(2) 0.014(3) -0.007(2)
C35 0.028(3) 0.012(3) 0.036(4) -0.008(3) 0.003(3) 0.002(2)
C27A 0.034(4) 0.057(7) 0.029(5) 0.000(4) 0.016(4) 0.000(5)
C4 0.159(6) 0.021(2) 0.101(4) 0.000 0.038(4) 0.000
C21A 0.037(5) 0.062(6) 0.033(4) 0.010(3) -0.006(3) -0.021(4)
C3 0.056(2) 0.024(2) 0.054(2) 0.000 0.0162(18) 0.000
C29 0.038(3) 0.038(3) 0.029(3) 0.007(2) 0.010(2) 0.004(2)
C36 0.030(3) 0.029(3) 0.043(3) -0.007(3) 0.012(2) 0.005(2)
C9 0.0604(18) 0.0456(16) 0.0410(14) 0.0083(12) 0.0202(13) 0.0080(13)
C32 0.017(3) 0.015(3) 0.028(4) 0.006(3) -0.003(2) 0.001(2)
C12 0.0242(11) 0.0265(12) 0.0292(10) 0.0004(9) -0.0001(9) -0.0049(9)
C11 0.0473(16) 0.0359(13) 0.0338(12) 0.0028(10) 0.0081(11) 0.0131(12)
C10 0.0598(19) 0.0496(17) 0.0413(14) 0.0115(12) 0.0119(13) 0.0224(14)
C8 0.0352(14) 0.0461(15) 0.0332(12) -0.0001(11) 0.0041(10) 0.0026(12)
C29A 0.029(3) 0.030(3) 0.026(3) 0.012(2) 0.009(2) 0.005(2)
C26A 0.029(3) 0.039(4) 0.028(3) -0.008(3) 0.011(2) -0.004(3)
C28A 0.045(3) 0.036(3) 0.041(3) 0.012(3) 0.017(3) 0.003(3)
C7 0.0310(13) 0.0353(13) 0.0322(12) -0.0002(10) -0.0009(10) 0.0001(10)
C6 0.0294(12) 0.0286(12) 0.0285(11) -0.0053(9) -0.0011(9) 0.0022(9)
C25 0.0293(15) 0.118(3) 0.0390(15) 0.0306(17) -0.0074(12) -0.0268(17)
C24 0.0223(13) 0.072(2) 0.0683(19) 0.0471(17) -0.0075(12) -0.0125(13)
C22 0.0227(13) 0.0542(16) 0.0403(13) 0.0192(12) -0.0048(10) -0.0078(11)
C28 0.034(4) 0.047(7) 0.029(6) 0.012(4) 0.013(4) -0.004(4)
C27 0.039(3) 0.067(5) 0.029(3) -0.006(3) 0.014(2) -0.011(3)
C26 0.032(3) 0.046(4) 0.028(3) -0.012(3) 0.013(2) -0.008(3)
C21 0.030(4) 0.046(4) 0.051(5) 0.011(4) -0.015(3) -0.006(3)
C16 0.0344(14) 0.0523(16) 0.0492(15) 0.0277(13) -0.0111(11) -0.0107(12)
C15 0.0314(13) 0.0403(14) 0.0405(13) 0.0128(11) -0.0016(10) -0.0089(11)
C14 0.0201(12) 0.0395(14) 0.0296(11) 0.0042(9) 0.0016(9) -0.0038(9)
C17 0.0273(14) 0.0648(18) 0.0305(12) 0.0194(11) -0.0052(10) -0.0143(12)
C19 0.0282(13) 0.0447(15) 0.0461(14) -0.0034(11) -0.0058(11) 0.0033(11)
C18 0.0285(13) 0.0504(16) 0.0374(13) -0.0053(11) 0.0011(10) -0.0094(12)
B41 0.060(2) 0.049(2) 0.061(2) 0.0011(17) 0.0010(17) -0.0067(18)
C1 0.0261(14) 0.0290(14) 0.106(3) 0.0279(15) -0.0155(15) -0.0085(11)

_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 P23 2.2336(6) 2_655 ?
Ni1 P23 2.2336(6) . ?
Ni1 P5 2.2293(6) 2_655 ?
Ni1 P5 2.2293(6) . ?
Ni1 N2 1.993(3) . ?
P23 C24 1.864(3) . ?
P23 C22 1.854(2) . ?
P23 C1 1.853(3) . ?
P5 C40 1.855(2) . ?
P5 C12 1.849(2) . ?
P5 C6 1.848(2) . ?
F45 B41 1.294(7) . ?
F44 B41 1.383(9) . ?
F43A B41 1.388(7) . ?
F45A B41 1.455(8) . ?
F43 B41 1.434(5) . ?
F42 B41 1.398(4) . ?
F44A B41 1.230(8) . ?
O38 C39 1.381(10) . ?
O38 C35 1.364(8) . ?
O20A C21A 1.410(17) . ?
O20A C17 1.366(14) . ?
O20 C21 1.444(17) . ?
O20 C17 1.415(13) . ?
O38A C39A 1.430(8) . ?
O38A C35A 1.364(8) . ?
N2 C3 1.139(4) . ?
N31 C40 1.457(3) . ?
N31 C32A 1.565(9) . ?
N31 C32 1.390(7) . ?
N31 C1 1.452(4) . ?
N13 C12 1.456(3) . ?
N13 C22 1.446(3) . ?
N13 C14 1.446(3) . ?
C37A C36A 1.366(7) . ?
C37A C32A 1.385(9) . ?
C36A C35A 1.390(8) . ?
C35A C34A 1.393(9) . ?
C32A C33A 1.396(9) . ?
C33A C34A 1.383(9) . ?
C37 C36 1.415(10) . ?
C37 C32 1.372(8) . ?
C33 C34 1.370(7) . ?
C33 C32 1.408(8) . ?
C34 C35 1.392(9) . ?
C35 C36 1.398(11) . ?
C27A C26A 1.524(12) . ?
C27A C28A 1.549(9) . ?
C4 C3 1.474(5) . ?
C29 C24 1.532(6) . ?
C29 C28 1.544(10) . ?
C9 C10 1.527(4) . ?
C9 C8 1.513(4) . ?
C11 C10 1.539(4) . ?
C11 C6 1.533(3) . ?
C8 C7 1.529(3) . ?
C29A C28A 1.534(8) . ?
C29A C24 1.648(6) . ?
C26A C25 1.501(7) . ?
C7 C6 1.540(3) . ?
C25 C24 1.533(5) . ?
C25 C26 1.641(7) . ?
C28 C27 1.507(9) . ?
C27 C26 1.511(10) . ?
C16 C15 1.379(3) . ?
C16 C17 1.394(4) . ?
C15 C14 1.388(3) . ?
C14 C19 1.374(3) . ?
C17 C18 1.371(4) . ?
C19 C18 1.400(3) . ?

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
P23 Ni1 P23 119.84(4) 2_655 . ?
P5 Ni1 P23 81.89(2) . . ?
P5 Ni1 P23 81.89(2) 2_655 2_655 ?
P5 Ni1 P23 97.14(2) . 2_655 ?
P5 Ni1 P23 97.14(2) 2_655 . ?
P5 Ni1 P5 178.07(3) 2_655 . ?
N2 Ni1 P23 120.08(2) . . ?
N2 Ni1 P23 120.08(2) . 2_655 ?
N2 Ni1 P5 90.965(15) . . ?
N2 Ni1 P5 90.965(15) . 2_655 ?
C24 P23 Ni1 125.91(8) . . ?
C22 P23 Ni1 115.63(8) . . ?
C22 P23 C24 98.70(13) . . ?
C1 P23 Ni1 107.05(11) . . ?
C1 P23 C24 103.48(15) . . ?
C1 P23 C22 103.57(13) . . ?
C40 P5 Ni1 112.47(8) . . ?
C12 P5 Ni1 111.47(8) . . ?
C12 P5 C40 102.35(10) . . ?
C6 P5 Ni1 119.81(7) . . ?
C6 P5 C40 103.87(11) . . ?
C6 P5 C12 105.15(10) . . ?
C35 O38 C39 116.1(6) . . ?
C17 O20A C21A 124.5(9) . . ?
C17 O20 C21 109.7(8) . . ?
C35A O38A C39A 117.5(5) . . ?
C3 N2 Ni1 180.0 . . ?
C40 N31 C32A 106.0(3) . . ?
C32 N31 C40 126.0(3) . . ?
C32 N31 C32A 24.5(2) . . ?
C32 N31 C1 102.2(3) . . ?
C1 N31 C40 114.5(2) . . ?
C1 N31 C32A 126.5(3) . . ?
C22 N13 C12 113.15(18) . . ?
C22 N13 C14 113.18(18) . . ?
C14 N13 C12 115.43(17) . . ?
C36A C37A C32A 122.1(6) . . ?
C37A C36A C35A 120.3(6) . . ?
N31 C40 P5 111.36(16) . . ?
O38A C35A C36A 115.0(5) . . ?
O38A C35A C34A 126.0(7) . . ?
C36A C35A C34A 118.9(6) . . ?
C37A C32A N31 129.5(5) . . ?
C37A C32A C33A 117.3(7) . . ?
C33A C32A N31 113.1(6) . . ?
C34A C33A C32A 121.5(6) . . ?
C33A C34A C35A 119.8(6) . . ?
C32 C37 C36 119.7(7) . . ?
C34 C33 C32 121.2(6) . . ?
C33 C34 C35 120.9(6) . . ?
O38 C35 C34 115.9(6) . . ?
O38 C35 C36 125.9(8) . . ?
C34 C35 C36 118.2(6) . . ?
C26A C27A C28A 109.4(7) . . ?
N2 C3 C4 180.000(1) . . ?
C24 C29 C28 116.3(5) . . ?
C35 C36 C37 120.9(7) . . ?
C8 C9 C10 110.8(2) . . ?
N31 C32 C33 129.3(6) . . ?
C37 C32 N31 111.6(5) . . ?
C37 C32 C33 118.8(6) . . ?
N13 C12 P5 108.66(14) . . ?
C6 C11 C10 110.3(2) . . ?
C9 C10 C11 111.4(2) . . ?
C9 C8 C7 111.0(2) . . ?
C28A C29A C24 105.7(4) . . ?
C25 C26A C27A 118.6(6) . . ?
C29A C28A C27A 112.7(7) . . ?
C8 C7 C6 109.52(18) . . ?
C11 C6 P5 114.73(16) . . ?
C11 C6 C7 110.63(19) . . ?
C7 C6 P5 112.89(15) . . ?
C26A C25 C24 98.8(3) . . ?
C26A C25 C26 24.8(2) . . ?
C24 C25 C26 122.0(3) . . ?
C29 C24 P23 122.4(3) . . ?
C29 C24 C29A 27.7(2) . . ?
C29 C24 C25 93.5(3) . . ?
C29A C24 P23 106.7(3) . . ?
C25 C24 P23 111.70(19) . . ?
C25 C24 C29A 121.2(3) . . ?
N13 C22 P23 112.99(18) . . ?
C27 C28 C29 114.7(8) . . ?
C28 C27 C26 110.3(6) . . ?
C27 C26 C25 103.7(5) . . ?
C15 C16 C17 120.2(2) . . ?
C16 C15 C14 120.4(2) . . ?
C15 C14 N13 117.4(2) . . ?
C19 C14 N13 123.4(2) . . ?
C19 C14 C15 119.2(2) . . ?
O20A C17 O20 20.5(5) . . ?
O20A C17 C16 123.3(5) . . ?
O20A C17 C18 116.5(5) . . ?
C16 C17 O20 108.0(5) . . ?
C18 C17 O20 131.8(5) . . ?
C18 C17 C16 119.7(2) . . ?
C14 C19 C18 120.7(2) . . ?
C17 C18 C19 119.8(2) . . ?
F45 B41 F44 114.8(7) . . ?
F45 B41 F43A 78.8(4) . . ?
F45 B41 F45A 31.2(3) . . ?
F45 B41 F43 110.2(4) . . ?
F45 B41 F42 109.8(5) . . ?
F44 B41 F43A 144.1(6) . . ?
F44 B41 F45A 86.8(6) . . ?
F44 B41 F43 103.6(5) . . ?
F44 B41 F42 105.9(6) . . ?
F43A B41 F45A 109.8(5) . . ?
F43A B41 F43 42.0(3) . . ?
F43A B41 F42 99.3(4) . . ?
F43 B41 F45A 133.6(5) . . ?
F42 B41 F45A 107.5(5) . . ?
F42 B41 F43 112.5(4) . . ?
F44A B41 F45 126.1(8) . . ?
F44A B41 F44 25.1(7) . . ?
F44A B41 F43A 119.7(7) . . ?
F44A B41 F45A 105.0(7) . . ?
F44A B41 F43 78.5(6) . . ?
F44A B41 F42 115.2(7) . . ?
N31 C1 P23 116.24(17) . . ?