data_Compound2 
 
_audit_creation_method            SHELXL-97 
_audit_update_record 
; 
? 
; 
 
_chemical_name_systematic 
; 
? 
; 
 
_chemical_name_common            ? 
_chemical_melting_point          ? 
_chemical_formula_moiety         'C51 H36 Cl F3 Ni P2' 
_chemical_formula_sum 
 'C51 H36 Cl F3 Ni P2' 
_chemical_formula_structural     ? 
_chemical_formula_weight          861.90 
 
_chemical_absolute_configuration ad 
_chemical_formula_iupac          ? 
_chemical_formula_analytical     ? 
_chemical_compound_source        ? 
 
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' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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' 
 
_symmetry_cell_setting           'Orthorhombic' 
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) ' 
_symmetry_space_group_name_Hall  'P 2ac 2ab' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 
_cell_length_a                    11.5868(11) 
_cell_length_b                    16.3974(16) 
_cell_length_c                    21.272(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4041.5(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used    9927 
_cell_measurement_theta_min        2.28 
_cell_measurement_theta_max       23.46 
_exptl_crystal_description       'prism' 
_exptl_crystal_colour            'red' 
_exptl_crystal_size_max          0.298 
_exptl_crystal_size_mid          0.241 
_exptl_crystal_size_min          0.078 
_exptl_crystal_density_meas      ? 
_exptl_crystal_density_diffrn     1.417 
_exptl_crystal_density_method    'not measured' 
_exptl_crystal_F_000              1776 
_exptl_crystal_id                Compound2 
 
_exptl_crystal_preparation 
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (211) scattering 
planes roughly normal to the spindle axis. 
; 
_exptl_absorpt_coefficient_mu     0.676 
_exptl_absorpt_correction_type   'integration' 
_exptl_absorpt_correction_T_min  0.8735 
_exptl_absorpt_correction_T_max  0.9606 
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)' 
 
_exptl_special_details 
; 
One distinct cell was identified using APEX2 (Bruker, 2010).  Four 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2005) then corrected for absorption by 
integration using SHELXTL/XPREP V2005/2 (Bruker, 2005) before using 
SADABS (Bruker, 2005) to sort, merge, and scale 
the combined data.  No decay correction was applied. 
; 
 
_diffrn_ambient_temperature       193(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_wavelength_id  Compound2 
_diffrn_radiation_type           'MoK\a' 
_diffrn_radiation_source         'normal-focus sealed tube' 
_diffrn_radiation_monochromator  'graphite' 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_device       'Siemens Platform/ApexII CCD' 
_diffrn_measurement_method       'profile data from \f and \w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number            44469 
 
_diffrn_reflns_av_R_equivalents   0.0509 
_diffrn_reflns_av_sigmaI/netI     0.0356 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          1.57 
_diffrn_reflns_theta_max          25.38 
_reflns_number_total              7412 
_reflns_number_gt                 6639 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)' 
 
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)' 
_computing_data_reduction 
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
; 
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)' 
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)' 
_computing_molecular_graphics 
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
; 
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)' 
 
_refine_special_details 
; 
Structure was phased by direct methods (Sheldrick, 2008).  Systematic 
conditions suggested the unambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F^2^.  The highest peaks in 
the final difference Fourier map were in the vicinity of atom CL1; the 
final map had no other significant features.  A final analysis of 
variance between observed and calculated structure factors showed little 
dependence on amplitude or resolution. 
; 
 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.6972P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment    noref 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 'Flack (1983),  3273 Friedels' 
_refine_ls_abs_structure_Flack    -0.003(10) 
_refine_ls_number_reflns          7412 
_refine_ls_number_parameters      629 
_refine_ls_number_restraints      533 
_refine_ls_R_factor_all           0.0385 
_refine_ls_R_factor_gt            0.0313 
_refine_ls_wR_factor_ref          0.0754 
_refine_ls_wR_factor_gt           0.0723 
_refine_ls_goodness_of_fit_ref    1.040 
_refine_ls_restrained_S_all       1.025 
_refine_ls_shift/su_max           0.003 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ni1 Ni 0.14339(3) 0.88552(2) 0.906200(15) 0.02735(9) Uani 1 1 d . A . 
Cl1 Cl -0.03934(6) 0.88062(5) 0.93179(4) 0.0478(2) Uani 1 1 d . . . 
P1 P 0.30043(6) 0.90801(4) 0.85407(3) 0.02487(15) Uani 1 1 d D . . 
P2 P 0.16888(5) 0.98996(4) 0.97509(3) 0.02565(15) Uani 1 1 d . . . 
C1 C 0.4385(2) 0.87947(16) 0.88839(13) 0.0289(6) Uani 1 1 d . A . 
C2 C 0.5430(2) 0.89873(16) 0.85909(15) 0.0356(7) Uani 1 1 d . . . 
H2 H 0.5428 0.9262 0.8198 0.043 Uiso 1 1 calc R A . 
C3 C 0.6472(2) 0.87778(18) 0.88731(15) 0.0447(8) Uani 1 1 d . A . 
H3 H 0.7179 0.8899 0.8668 0.054 Uiso 1 1 calc R . . 
C4 C 0.6479(3) 0.83957(18) 0.94496(18) 0.0507(9) Uani 1 1 d . . . 
H4 H 0.7193 0.8265 0.9644 0.061 Uiso 1 1 calc R A . 
C5 C 0.5453(3) 0.82006(17) 0.97488(16) 0.0433(8) Uani 1 1 d . A . 
H5 H 0.5466 0.7935 1.0146 0.052 Uiso 1 1 calc R . . 
C6 C 0.4405(3) 0.83932(16) 0.94683(14) 0.0340(7) Uani 1 1 d . . . 
H6 H 0.3702 0.8254 0.9671 0.041 Uiso 1 1 calc R A . 
C7 C 0.3060(8) 0.8607(6) 0.7752(3) 0.0254(13) Uani 0.64(2) 1 d PGDU A 1 
C8 C 0.3961(8) 0.8098(6) 0.7573(3) 0.0307(12) Uani 0.64(2) 1 d PGU A 1 
H8 H 0.4599 0.8017 0.7847 0.037 Uiso 0.64(2) 1 calc PR A 1 
C9 C 0.3930(8) 0.7707(4) 0.6994(3) 0.0313(15) Uani 0.64(2) 1 d PGU A 1 
H9 H 0.4546 0.7359 0.6871 0.038 Uiso 0.64(2) 1 calc PR A 1 
C10 C 0.2997(9) 0.7826(4) 0.65929(19) 0.0332(18) Uani 0.64(2) 1 d PGU A 1 
H10 H 0.2975 0.7559 0.6197 0.040 Uiso 0.64(2) 1 calc PR A 1 
C11 C 0.2096(8) 0.8335(4) 0.6772(3) 0.0339(15) Uani 0.64(2) 1 d PGU A 1 
H11 H 0.1458 0.8416 0.6498 0.041 Uiso 0.64(2) 1 calc PR A 1 
C12 C 0.2128(8) 0.8726(5) 0.7352(3) 0.0340(14) Uani 0.64(2) 1 d PGU A 1 
H12 H 0.1512 0.9074 0.7474 0.041 Uiso 0.64(2) 1 calc PR A 1 
C7B C 0.2881(14) 0.8603(12) 0.7756(5) 0.031(2) Uani 0.36(2) 1 d PGDU A 2 
C8B C 0.3739(12) 0.8127(11) 0.7484(6) 0.034(2) Uani 0.36(2) 1 d PGU A 2 
H8B H 0.4432 0.8020 0.7708 0.041 Uiso 0.36(2) 1 calc PR A 2 
C9B C 0.3583(12) 0.7808(8) 0.6885(6) 0.030(2) Uani 0.36(2) 1 d PGU A 2 
H9B H 0.4170 0.7483 0.6699 0.036 Uiso 0.36(2) 1 calc PR A 2 
C10B C 0.2569(14) 0.7965(8) 0.6557(3) 0.037(2) Uani 0.36(2) 1 d PGU A 2 
H10B H 0.2463 0.7747 0.6148 0.045 Uiso 0.36(2) 1 calc PR A 2 
C11B C 0.1711(13) 0.8441(8) 0.6829(6) 0.042(2) Uani 0.36(2) 1 d PGU A 2 
H11B H 0.1018 0.8548 0.6605 0.050 Uiso 0.36(2) 1 calc PR A 2 
C12B C 0.1867(13) 0.8760(10) 0.7429(7) 0.033(2) Uani 0.36(2) 1 d PGU A 2 
H12B H 0.1281 0.9085 0.7614 0.039 Uiso 0.36(2) 1 calc PR A 2 
C13 C 0.3109(2) 1.01908(15) 0.83931(12) 0.0257(6) Uani 1 1 d . A . 
C14 C 0.2700(2) 1.05144(18) 0.78173(14) 0.0344(7) Uani 1 1 d . . . 
H14 H 0.2469 1.0151 0.7493 0.041 Uiso 1 1 calc R A . 
C15 C 0.2630(2) 1.13364(17) 0.77151(14) 0.0369(7) Uani 1 1 d . A . 
H15 H 0.2346 1.1533 0.7325 0.044 Uiso 1 1 calc R . . 
C16 C 0.2973(2) 1.18920(17) 0.81804(14) 0.0348(7) Uani 1 1 d . . . 
C17 C 0.2883(3) 1.27550(19) 0.80887(17) 0.0451(8) Uani 1 1 d . A . 
H17 H 0.2576 1.2963 0.7707 0.054 Uiso 1 1 calc R . . 
C18 C 0.3233(3) 1.32757(19) 0.85442(18) 0.0515(9) Uani 1 1 d . . . 
H18 H 0.3156 1.3847 0.8482 0.062 Uiso 1 1 calc R A . 
C19 C 0.3710(3) 1.29798(17) 0.91085(17) 0.0456(8) Uani 1 1 d . A . 
H19 H 0.3972 1.3352 0.9420 0.055 Uiso 1 1 calc R . . 
C20 C 0.3799(2) 1.21600(15) 0.92108(14) 0.0341(7) Uani 1 1 d . . . 
H20 H 0.4117 1.1968 0.9595 0.041 Uiso 1 1 calc R A . 
C21 C 0.3425(2) 1.15900(16) 0.87520(12) 0.0291(6) Uani 1 1 d . A . 
C22 C 0.3474(2) 1.07224(15) 0.88580(11) 0.0241(5) Uani 1 1 d . . . 
C23 C 0.3932(2) 1.04387(15) 0.94803(12) 0.0252(6) Uani 1 1 d . A . 
C24 C 0.5153(2) 1.05017(16) 0.95982(13) 0.0271(6) Uani 1 1 d . . . 
C25 C 0.5942(2) 1.07822(16) 0.91347(14) 0.0309(6) Uani 1 1 d . A . 
H25 H 0.5663 1.0970 0.8740 0.037 Uiso 1 1 calc R . . 
C26 C 0.7103(2) 1.07825(17) 0.92551(15) 0.0383(7) Uani 1 1 d . . . 
H26 H 0.7622 1.0977 0.8943 0.046 Uiso 1 1 calc R A . 
C27 C 0.7541(2) 1.05021(18) 0.98298(15) 0.0398(7) Uani 1 1 d . A . 
H27 H 0.8351 1.0488 0.9899 0.048 Uiso 1 1 calc R . . 
C28 C 0.6810(2) 1.02518(17) 1.02851(15) 0.0380(7) Uani 1 1 d . . . 
H28 H 0.7111 1.0081 1.0679 0.046 Uiso 1 1 calc R A . 
C29 C 0.5600(2) 1.02396(16) 1.01844(13) 0.0301(6) Uani 1 1 d . A . 
C30 C 0.4819(2) 0.99497(18) 1.06490(13) 0.0362(7) Uani 1 1 d . . . 
H30 H 0.5104 0.9797 1.1051 0.043 Uiso 1 1 calc R A . 
C31 C 0.3668(2) 0.98870(16) 1.05271(12) 0.0316(6) Uani 1 1 d . A . 
H31 H 0.3167 0.9679 1.0842 0.038 Uiso 1 1 calc R . . 
C32 C 0.3205(2) 1.01253(15) 0.99406(12) 0.0254(6) Uani 1 1 d . A . 
C33 C 0.1109(2) 1.09052(16) 0.95622(12) 0.0267(6) Uani 1 1 d . A . 
C34 C 0.0334(2) 1.09894(16) 0.90692(13) 0.0323(6) Uani 1 1 d . . . 
H34 H 0.0075 1.0524 0.8844 0.039 Uiso 1 1 calc R A . 
C35 C -0.0061(2) 1.17670(19) 0.89074(14) 0.0397(7) Uani 1 1 d . A . 
H35 H -0.0590 1.1830 0.8570 0.048 Uiso 1 1 calc R . . 
C36 C 0.0313(3) 1.24438(18) 0.92354(14) 0.0409(8) Uani 1 1 d . . . 
H36 H 0.0041 1.2970 0.9122 0.049 Uiso 1 1 calc R A . 
C37 C 0.1075(2) 1.23596(17) 0.97248(14) 0.0378(7) Uani 1 1 d . A . 
H37 H 0.1328 1.2826 0.9951 0.045 Uiso 1 1 calc R . . 
C38 C 0.1474(2) 1.15936(16) 0.98877(13) 0.0327(6) Uani 1 1 d . . . 
H38 H 0.2003 1.1537 1.0226 0.039 Uiso 1 1 calc R A . 
C39 C 0.1079(2) 0.96254(16) 1.05157(13) 0.0299(6) Uani 1 1 d . A . 
C40 C 0.0656(2) 1.01887(18) 1.09443(14) 0.0399(7) Uani 1 1 d . . . 
H40 H 0.0668 1.0753 1.0843 0.048 Uiso 1 1 calc R A . 
C41 C 0.0215(3) 0.9939(2) 1.15183(14) 0.0475(8) Uani 1 1 d . A . 
H41 H -0.0074 1.0331 1.1807 0.057 Uiso 1 1 calc R . . 
C42 C 0.0196(3) 0.9121(2) 1.16707(15) 0.0475(8) Uani 1 1 d . . . 
H42 H -0.0115 0.8949 1.2062 0.057 Uiso 1 1 calc R A . 
C43 C 0.0623(3) 0.8561(2) 1.12584(15) 0.0500(8) Uani 1 1 d . A . 
H43 H 0.0619 0.7999 1.1366 0.060 Uiso 1 1 calc R . . 
C44 C 0.1062(3) 0.88075(19) 1.06833(14) 0.0423(7) Uani 1 1 d . . . 
H44 H 0.1355 0.8411 1.0399 0.051 Uiso 1 1 calc R A . 
C45 C 0.1329(2) 0.78021(17) 0.86540(13) 0.0334(6) Uani 1 1 d . . . 
C46 C 0.2144(3) 0.72001(17) 0.87845(14) 0.0357(7) Uani 1 1 d . A . 
H46 H 0.2730 0.7307 0.9086 0.043 Uiso 1 1 calc R . . 
C47 C 0.2121(3) 0.64458(18) 0.84838(14) 0.0425(8) Uani 1 1 d . . . 
H47 H 0.2688 0.6048 0.8583 0.051 Uiso 1 1 calc R A . 
C48 C 0.1279(3) 0.62701(18) 0.80403(13) 0.0416(7) Uani 1 1 d D A . 
C49 C 0.0446(3) 0.68529(19) 0.79215(15) 0.0468(8) Uani 1 1 d . . . 
H49 H -0.0149 0.6741 0.7626 0.056 Uiso 1 1 calc R A . 
C50 C 0.0466(3) 0.76054(18) 0.82307(15) 0.0413(7) Uani 1 1 d . A . 
H50 H -0.0127 0.7991 0.8148 0.050 Uiso 1 1 calc R . . 
C51 C 0.1356(14) 0.5487(6) 0.7693(7) 0.061(3) Uani 0.157(7) 1 d PDU A 1 
F1 F 0.049(2) 0.4966(12) 0.7838(10) 0.076(3) Uani 0.157(7) 1 d PDU A 1 
F2 F 0.2340(17) 0.5057(12) 0.7763(10) 0.069(3) Uani 0.157(7) 1 d PDU A 1 
F3 F 0.122(2) 0.5577(15) 0.7068(8) 0.063(4) Uani 0.157(7) 1 d PDU A 1 
C51B C 0.1229(6) 0.5500(3) 0.7689(3) 0.0568(16) Uani 0.583(11) 1 d PDU A 2 
F1B F 0.0154(5) 0.5244(4) 0.7564(4) 0.0723(19) Uani 0.583(11) 1 d PDU A 2 
F2B F 0.1735(7) 0.4890(4) 0.7999(4) 0.059(2) Uani 0.583(11) 1 d PDU A 2 
F3B F 0.1775(9) 0.5560(4) 0.7141(3) 0.077(2) Uani 0.583(11) 1 d PDU A 2 
C51C C 0.1442(10) 0.5489(6) 0.7697(6) 0.060(2) Uani 0.261(9) 1 d PDU A 3 
F1C F 0.0588(15) 0.5383(7) 0.7275(6) 0.071(3) Uani 0.261(9) 1 d PDU A 3 
F2C F 0.1357(17) 0.4811(13) 0.8053(9) 0.070(4) Uani 0.261(9) 1 d PDU A 3 
F3C F 0.2446(12) 0.5394(8) 0.7382(7) 0.077(3) Uani 0.261(9) 1 d PDU A 3 
 
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 0.02138(16) 0.02811(17) 0.03257(18) -0.00459(15) 0.00025(14) -0.00247(14) 
Cl1 0.0237(3) 0.0564(5) 0.0633(5) -0.0159(4) 0.0056(3) -0.0055(3) 
P1 0.0219(3) 0.0248(4) 0.0280(3) -0.0027(3) -0.0010(3) -0.0006(3) 
P2 0.0226(3) 0.0254(3) 0.0290(4) -0.0022(3) 0.0003(3) -0.0001(3) 
C1 0.0253(13) 0.0221(13) 0.0395(16) -0.0060(12) -0.0042(10) 0.0009(12) 
C2 0.0303(14) 0.0275(15) 0.0490(18) -0.0068(13) -0.0004(13) -0.0002(12) 
C3 0.0237(13) 0.0332(15) 0.077(2) -0.0147(16) 0.0018(15) -0.0007(14) 
C4 0.0353(17) 0.0294(16) 0.087(3) -0.0047(17) -0.0232(18) 0.0073(14) 
C5 0.0485(19) 0.0274(15) 0.054(2) -0.0012(14) -0.0202(16) 0.0033(14) 
C6 0.0380(16) 0.0234(14) 0.0407(18) -0.0030(13) -0.0069(13) -0.0017(12) 
C7 0.020(3) 0.029(2) 0.027(2) -0.003(2) 0.000(2) -0.013(2) 
C8 0.030(3) 0.032(2) 0.030(3) -0.007(2) 0.000(2) -0.002(2) 
C9 0.030(4) 0.032(3) 0.032(3) -0.004(2) 0.001(2) 0.006(2) 
C10 0.035(5) 0.033(3) 0.031(2) -0.009(2) -0.002(2) -0.005(3) 
C11 0.025(4) 0.041(3) 0.036(3) -0.003(2) -0.005(2) -0.002(3) 
C12 0.027(4) 0.038(2) 0.036(3) -0.006(2) 0.003(2) -0.002(3) 
C7B 0.029(5) 0.033(4) 0.032(4) -0.004(4) 0.008(3) 0.002(4) 
C8B 0.028(4) 0.037(4) 0.037(4) -0.002(4) -0.001(3) -0.003(4) 
C9B 0.021(5) 0.034(4) 0.035(4) -0.009(4) 0.001(3) -0.003(4) 
C10B 0.034(6) 0.042(5) 0.036(4) -0.007(4) -0.002(4) -0.005(4) 
C11B 0.036(5) 0.053(4) 0.037(4) -0.003(3) 0.000(4) -0.004(4) 
C12B 0.025(4) 0.042(4) 0.031(4) -0.006(3) 0.003(3) -0.016(4) 
C13 0.0215(13) 0.0252(14) 0.0302(14) 0.0044(11) -0.0003(11) -0.0012(11) 
C14 0.0327(16) 0.0371(17) 0.0333(16) 0.0028(13) -0.0041(12) -0.0013(12) 
C15 0.0376(16) 0.0396(18) 0.0334(16) 0.0121(13) -0.0038(13) 0.0057(13) 
C16 0.0281(14) 0.0325(16) 0.0440(18) 0.0094(14) 0.0017(13) 0.0011(12) 
C17 0.0400(17) 0.0346(17) 0.061(2) 0.0163(16) -0.0002(16) 0.0065(15) 
C18 0.0463(19) 0.0262(16) 0.082(3) 0.0097(17) 0.0055(19) 0.0060(14) 
C19 0.0393(17) 0.0265(14) 0.071(2) -0.0069(15) 0.0066(17) -0.0039(13) 
C20 0.0330(15) 0.0234(14) 0.0459(18) -0.0048(12) 0.0027(13) -0.0010(11) 
C21 0.0204(13) 0.0288(14) 0.0381(15) 0.0023(12) 0.0037(12) -0.0006(11) 
C22 0.0181(12) 0.0245(13) 0.0296(14) 0.0006(11) 0.0013(11) -0.0004(11) 
C23 0.0268(14) 0.0167(13) 0.0320(15) -0.0033(11) -0.0043(11) 0.0021(10) 
C24 0.0262(14) 0.0211(13) 0.0339(16) -0.0070(11) -0.0021(11) -0.0010(11) 
C25 0.0280(13) 0.0283(14) 0.0363(16) -0.0046(13) 0.0005(12) -0.0051(11) 
C26 0.0276(14) 0.0356(16) 0.052(2) -0.0086(14) 0.0057(13) -0.0082(12) 
C27 0.0241(14) 0.0407(18) 0.055(2) -0.0110(15) -0.0068(14) -0.0007(13) 
C28 0.0314(15) 0.0365(16) 0.0459(18) -0.0022(14) -0.0112(14) 0.0005(12) 
C29 0.0270(14) 0.0273(14) 0.0361(17) -0.0047(12) -0.0056(12) 0.0001(12) 
C30 0.0366(16) 0.0414(17) 0.0305(15) 0.0038(13) -0.0098(12) 0.0007(13) 
C31 0.0316(14) 0.0339(15) 0.0294(14) -0.0003(12) 0.0001(12) -0.0018(13) 
C32 0.0221(13) 0.0215(13) 0.0325(14) -0.0015(11) 0.0002(11) 0.0009(10) 
C33 0.0243(13) 0.0265(14) 0.0293(14) 0.0001(11) 0.0025(11) 0.0010(10) 
C34 0.0303(13) 0.0323(15) 0.0344(15) -0.0015(13) -0.0018(13) -0.0028(11) 
C35 0.0361(16) 0.0418(18) 0.0412(18) 0.0074(14) -0.0066(13) 0.0041(13) 
C36 0.0389(17) 0.0330(17) 0.051(2) 0.0031(14) -0.0032(15) 0.0105(13) 
C37 0.0381(17) 0.0291(15) 0.0463(18) -0.0073(13) -0.0006(14) 0.0046(13) 
C38 0.0314(14) 0.0336(15) 0.0333(15) -0.0051(12) -0.0051(13) 0.0036(13) 
C39 0.0249(14) 0.0316(15) 0.0330(15) -0.0033(12) 0.0003(11) -0.0016(11) 
C40 0.0437(16) 0.0374(16) 0.0387(17) 0.0013(14) 0.0039(15) 0.0099(13) 
C41 0.0540(19) 0.056(2) 0.0324(17) -0.0004(16) 0.0064(15) 0.0170(17) 
C42 0.0420(18) 0.067(2) 0.0339(18) 0.0072(16) 0.0035(14) -0.0043(16) 
C43 0.064(2) 0.0396(18) 0.046(2) 0.0077(15) 0.0068(17) -0.0126(16) 
C44 0.0546(18) 0.0315(15) 0.0408(17) -0.0021(14) 0.0064(14) -0.0084(15) 
C45 0.0304(14) 0.0354(15) 0.0342(15) -0.0030(12) 0.0048(13) -0.0074(13) 
C46 0.0390(16) 0.0326(16) 0.0356(16) -0.0001(13) -0.0037(13) -0.0084(13) 
C47 0.0472(18) 0.0326(17) 0.0477(19) 0.0051(14) 0.0033(15) -0.0039(14) 
C48 0.0576(19) 0.0326(16) 0.0345(16) -0.0020(13) 0.0018(14) -0.0123(16) 
C49 0.052(2) 0.0442(19) 0.044(2) -0.0009(15) -0.0060(16) -0.0114(16) 
C50 0.0389(17) 0.0368(17) 0.0483(19) -0.0087(15) -0.0051(14) -0.0034(14) 
C51 0.095(5) 0.046(5) 0.044(5) -0.003(5) -0.002(5) 0.000(4) 
F1 0.111(7) 0.054(6) 0.063(7) 0.003(6) -0.005(6) -0.019(6) 
F2 0.110(6) 0.047(6) 0.049(7) 0.001(6) 0.000(6) 0.021(6) 
F3 0.099(8) 0.051(7) 0.040(6) -0.007(5) 0.000(6) 0.007(7) 
C51B 0.089(4) 0.044(3) 0.037(3) -0.001(3) -0.005(3) -0.007(3) 
F1B 0.085(3) 0.045(3) 0.087(5) -0.020(3) -0.022(3) -0.017(2) 
F2B 0.107(5) 0.025(2) 0.046(3) -0.001(2) -0.002(3) 0.009(3) 
F3B 0.139(6) 0.056(3) 0.036(3) -0.008(2) 0.019(4) 0.013(4) 
C51C 0.092(5) 0.046(4) 0.042(4) -0.004(4) -0.002(4) 0.003(4) 
F1C 0.115(6) 0.051(5) 0.048(6) -0.010(4) -0.022(5) -0.010(5) 
F2C 0.102(7) 0.053(6) 0.055(6) 0.002(4) 0.005(5) 0.007(6) 
F3C 0.109(6) 0.069(6) 0.054(6) -0.016(5) 0.025(5) -0.003(5) 
 
_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 C45 1.937(3) . ? 
Ni1 P1 2.1626(8) . ? 
Ni1 Cl1 2.1876(8) . ? 
Ni1 P2 2.2731(8) . ? 
P1 C1 1.820(3) . ? 
P1 C7B 1.849(6) . ? 
P1 C7 1.849(3) . ? 
P1 C13 1.852(3) . ? 
P2 C33 1.825(3) . ? 
P2 C39 1.830(3) . ? 
P2 C32 1.840(2) . ? 
C1 C2 1.398(4) . ? 
C1 C6 1.407(4) . ? 
C2 C3 1.391(4) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.377(4) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.386(5) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.389(4) . ? 
C5 H5 0.9500 . ? 
C6 H6 0.9500 . ? 
C7 C8 1.3900 . ? 
C7 C12 1.3900 . ? 
C8 C9 1.3900 . ? 
C8 H8 0.9500 . ? 
C9 C10 1.3900 . ? 
C9 H9 0.9500 . ? 
C10 C11 1.3900 . ? 
C10 H10 0.9500 . ? 
C11 C12 1.3900 . ? 
C11 H11 0.9500 . ? 
C12 H12 0.9500 . ? 
C7B C8B 1.3900 . ? 
C7B C12B 1.3900 . ? 
C8B C9B 1.3900 . ? 
C8B H8B 0.9500 . ? 
C9B C10B 1.3900 . ? 
C9B H9B 0.9500 . ? 
C10B C11B 1.3900 . ? 
C10B H10B 0.9500 . ? 
C11B C12B 1.3900 . ? 
C11B H11B 0.9500 . ? 
C12B H12B 0.9500 . ? 
C13 C22 1.384(3) . ? 
C13 C14 1.416(4) . ? 
C14 C15 1.368(4) . ? 
C14 H14 0.9500 . ? 
C15 C16 1.403(4) . ? 
C15 H15 0.9500 . ? 
C16 C21 1.413(4) . ? 
C16 C17 1.432(4) . ? 
C17 C18 1.354(5) . ? 
C17 H17 0.9500 . ? 
C18 C19 1.408(5) . ? 
C18 H18 0.9500 . ? 
C19 C20 1.366(4) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.419(4) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.441(3) . ? 
C22 C23 1.500(3) . ? 
C23 C32 1.391(4) . ? 
C23 C24 1.440(3) . ? 
C24 C29 1.417(4) . ? 
C24 C25 1.421(4) . ? 
C25 C26 1.370(4) . ? 
C25 H25 0.9500 . ? 
C26 C27 1.401(4) . ? 
C26 H26 0.9500 . ? 
C27 C28 1.350(4) . ? 
C27 H27 0.9500 . ? 
C28 C29 1.419(4) . ? 
C28 H28 0.9500 . ? 
C29 C30 1.422(4) . ? 
C30 C31 1.362(4) . ? 
C30 H30 0.9500 . ? 
C31 C32 1.413(4) . ? 
C31 H31 0.9500 . ? 
C33 C34 1.388(4) . ? 
C33 C38 1.390(4) . ? 
C34 C35 1.398(4) . ? 
C34 H34 0.9500 . ? 
C35 C36 1.381(4) . ? 
C35 H35 0.9500 . ? 
C36 C37 1.373(4) . ? 
C36 H36 0.9500 . ? 
C37 C38 1.382(4) . ? 
C37 H37 0.9500 . ? 
C38 H38 0.9500 . ? 
C39 C40 1.388(4) . ? 
C39 C44 1.388(4) . ? 
C40 C41 1.386(4) . ? 
C40 H40 0.9500 . ? 
C41 C42 1.379(5) . ? 
C41 H41 0.9500 . ? 
C42 C43 1.363(4) . ? 
C42 H42 0.9500 . ? 
C43 C44 1.385(4) . ? 
C43 H43 0.9500 . ? 
C44 H44 0.9500 . ? 
C45 C50 1.384(4) . ? 
C45 C46 1.394(4) . ? 
C46 C47 1.393(4) . ? 
C46 H46 0.9500 . ? 
C47 C48 1.387(4) . ? 
C47 H47 0.9500 . ? 
C48 C49 1.382(4) . ? 
C48 C51B 1.469(6) . ? 
C48 C51 1.485(8) . ? 
C48 C51C 1.486(8) . ? 
C49 C50 1.398(4) . ? 
C49 H49 0.9500 . ? 
C50 H50 0.9500 . ? 
C51 F3 1.348(7) . ? 
C51 F2 1.348(7) . ? 
C51 F1 1.348(7) . ? 
C51B F3B 1.332(5) . ? 
C51B F2B 1.333(6) . ? 
C51B F1B 1.341(6) . ? 
C51C F1C 1.348(7) . ? 
C51C F2C 1.350(7) . ? 
C51C F3C 1.351(7) . ? 
 
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 
C45 Ni1 P1 88.56(8) . . ? 
C45 Ni1 Cl1 91.04(8) . . ? 
P1 Ni1 Cl1 161.48(3) . . ? 
C45 Ni1 P2 165.66(9) . . ? 
P1 Ni1 P2 95.33(3) . . ? 
Cl1 Ni1 P2 89.60(3) . . ? 
C1 P1 C7B 108.7(5) . . ? 
C1 P1 C7 103.0(3) . . ? 
C1 P1 C13 105.26(12) . . ? 
C7B P1 C13 105.6(7) . . ? 
C7 P1 C13 104.9(4) . . ? 
C1 P1 Ni1 119.34(9) . . ? 
C7B P1 Ni1 109.0(6) . . ? 
C7 P1 Ni1 115.0(3) . . ? 
C13 P1 Ni1 108.06(8) . . ? 
C33 P2 C39 106.00(12) . . ? 
C33 P2 C32 102.56(11) . . ? 
C39 P2 C32 102.87(12) . . ? 
C33 P2 Ni1 119.41(9) . . ? 
C39 P2 Ni1 109.76(9) . . ? 
C32 P2 Ni1 114.65(8) . . ? 
C2 C1 C6 119.0(2) . . ? 
C2 C1 P1 121.6(2) . . ? 
C6 C1 P1 119.3(2) . . ? 
C3 C2 C1 120.2(3) . . ? 
C3 C2 H2 119.9 . . ? 
C1 C2 H2 119.9 . . ? 
C4 C3 C2 120.1(3) . . ? 
C4 C3 H3 119.9 . . ? 
C2 C3 H3 119.9 . . ? 
C3 C4 C5 120.6(3) . . ? 
C3 C4 H4 119.7 . . ? 
C5 C4 H4 119.7 . . ? 
C4 C5 C6 120.0(3) . . ? 
C4 C5 H5 120.0 . . ? 
C6 C5 H5 120.0 . . ? 
C5 C6 C1 120.0(3) . . ? 
C5 C6 H6 120.0 . . ? 
C1 C6 H6 120.0 . . ? 
C8 C7 C12 120.0 . . ? 
C8 C7 P1 121.8(4) . . ? 
C12 C7 P1 118.0(4) . . ? 
C9 C8 C7 120.0 . . ? 
C9 C8 H8 120.0 . . ? 
C7 C8 H8 120.0 . . ? 
C8 C9 C10 120.0 . . ? 
C8 C9 H9 120.0 . . ? 
C10 C9 H9 120.0 . . ? 
C11 C10 C9 120.0 . . ? 
C11 C10 H10 120.0 . . ? 
C9 C10 H10 120.0 . . ? 
C12 C11 C10 120.0 . . ? 
C12 C11 H11 120.0 . . ? 
C10 C11 H11 120.0 . . ? 
C11 C12 C7 120.0 . . ? 
C11 C12 H12 120.0 . . ? 
C7 C12 H12 120.0 . . ? 
C8B C7B C12B 120.0 . . ? 
C8B C7B P1 123.9(8) . . ? 
C12B C7B P1 116.1(8) . . ? 
C9B C8B C7B 120.0 . . ? 
C9B C8B H8B 120.0 . . ? 
C7B C8B H8B 120.0 . . ? 
C8B C9B C10B 120.0 . . ? 
C8B C9B H9B 120.0 . . ? 
C10B C9B H9B 120.0 . . ? 
C9B C10B C11B 120.0 . . ? 
C9B C10B H10B 120.0 . . ? 
C11B C10B H10B 120.0 . . ? 
C12B C11B C10B 120.0 . . ? 
C12B C11B H11B 120.0 . . ? 
C10B C11B H11B 120.0 . . ? 
C11B C12B C7B 120.0 . . ? 
C11B C12B H12B 120.0 . . ? 
C7B C12B H12B 120.0 . . ? 
C22 C13 C14 118.9(2) . . ? 
C22 C13 P1 121.21(19) . . ? 
C14 C13 P1 119.5(2) . . ? 
C15 C14 C13 121.8(3) . . ? 
C15 C14 H14 119.1 . . ? 
C13 C14 H14 119.1 . . ? 
C14 C15 C16 120.7(3) . . ? 
C14 C15 H15 119.6 . . ? 
C16 C15 H15 119.6 . . ? 
C15 C16 C21 119.0(2) . . ? 
C15 C16 C17 121.7(3) . . ? 
C21 C16 C17 119.4(3) . . ? 
C18 C17 C16 120.3(3) . . ? 
C18 C17 H17 119.9 . . ? 
C16 C17 H17 119.9 . . ? 
C17 C18 C19 120.7(3) . . ? 
C17 C18 H18 119.6 . . ? 
C19 C18 H18 119.6 . . ? 
C20 C19 C18 120.3(3) . . ? 
C20 C19 H19 119.8 . . ? 
C18 C19 H19 119.8 . . ? 
C19 C20 C21 121.0(3) . . ? 
C19 C20 H20 119.5 . . ? 
C21 C20 H20 119.5 . . ? 
C16 C21 C20 118.3(2) . . ? 
C16 C21 C22 119.7(2) . . ? 
C20 C21 C22 122.0(2) . . ? 
C13 C22 C21 119.8(2) . . ? 
C13 C22 C23 122.9(2) . . ? 
C21 C22 C23 117.3(2) . . ? 
C32 C23 C24 120.0(2) . . ? 
C32 C23 C22 121.4(2) . . ? 
C24 C23 C22 118.6(2) . . ? 
C29 C24 C25 118.3(2) . . ? 
C29 C24 C23 119.3(2) . . ? 
C25 C24 C23 122.3(2) . . ? 
C26 C25 C24 120.1(3) . . ? 
C26 C25 H25 119.9 . . ? 
C24 C25 H25 119.9 . . ? 
C25 C26 C27 121.2(3) . . ? 
C25 C26 H26 119.4 . . ? 
C27 C26 H26 119.4 . . ? 
C28 C27 C26 119.9(3) . . ? 
C28 C27 H27 120.0 . . ? 
C26 C27 H27 120.0 . . ? 
C27 C28 C29 121.1(3) . . ? 
C27 C28 H28 119.5 . . ? 
C29 C28 H28 119.5 . . ? 
C24 C29 C28 119.3(3) . . ? 
C24 C29 C30 118.7(2) . . ? 
C28 C29 C30 121.9(3) . . ? 
C31 C30 C29 121.0(3) . . ? 
C31 C30 H30 119.5 . . ? 
C29 C30 H30 119.5 . . ? 
C30 C31 C32 121.3(3) . . ? 
C30 C31 H31 119.4 . . ? 
C32 C31 H31 119.4 . . ? 
C23 C32 C31 119.6(2) . . ? 
C23 C32 P2 119.92(19) . . ? 
C31 C32 P2 120.0(2) . . ? 
C34 C33 C38 119.5(2) . . ? 
C34 C33 P2 119.6(2) . . ? 
C38 C33 P2 120.83(19) . . ? 
C33 C34 C35 119.3(3) . . ? 
C33 C34 H34 120.4 . . ? 
C35 C34 H34 120.4 . . ? 
C36 C35 C34 120.4(3) . . ? 
C36 C35 H35 119.8 . . ? 
C34 C35 H35 119.8 . . ? 
C37 C36 C35 120.3(3) . . ? 
C37 C36 H36 119.8 . . ? 
C35 C36 H36 119.8 . . ? 
C36 C37 C38 119.8(3) . . ? 
C36 C37 H37 120.1 . . ? 
C38 C37 H37 120.1 . . ? 
C37 C38 C33 120.8(3) . . ? 
C37 C38 H38 119.6 . . ? 
C33 C38 H38 119.6 . . ? 
C40 C39 C44 118.0(3) . . ? 
C40 C39 P2 123.9(2) . . ? 
C44 C39 P2 118.1(2) . . ? 
C41 C40 C39 120.8(3) . . ? 
C41 C40 H40 119.6 . . ? 
C39 C40 H40 119.6 . . ? 
C42 C41 C40 120.0(3) . . ? 
C42 C41 H41 120.0 . . ? 
C40 C41 H41 120.0 . . ? 
C43 C42 C41 119.9(3) . . ? 
C43 C42 H42 120.1 . . ? 
C41 C42 H42 120.1 . . ? 
C42 C43 C44 120.3(3) . . ? 
C42 C43 H43 119.8 . . ? 
C44 C43 H43 119.8 . . ? 
C43 C44 C39 120.9(3) . . ? 
C43 C44 H44 119.5 . . ? 
C39 C44 H44 119.5 . . ? 
C50 C45 C46 117.0(3) . . ? 
C50 C45 Ni1 123.0(2) . . ? 
C46 C45 Ni1 120.0(2) . . ? 
C47 C46 C45 121.6(3) . . ? 
C47 C46 H46 119.2 . . ? 
C45 C46 H46 119.2 . . ? 
C48 C47 C46 120.7(3) . . ? 
C48 C47 H47 119.7 . . ? 
C46 C47 H47 119.7 . . ? 
C49 C48 C47 118.2(3) . . ? 
C49 C48 C51B 118.3(4) . . ? 
C47 C48 C51B 123.5(4) . . ? 
C49 C48 C51 123.3(7) . . ? 
C47 C48 C51 118.4(7) . . ? 
C49 C48 C51C 126.5(6) . . ? 
C47 C48 C51C 115.1(6) . . ? 
C48 C49 C50 120.8(3) . . ? 
C48 C49 H49 119.6 . . ? 
C50 C49 H49 119.6 . . ? 
C45 C50 C49 121.6(3) . . ? 
C45 C50 H50 119.2 . . ? 
C49 C50 H50 119.2 . . ? 
F3 C51 F2 105.3(10) . . ? 
F3 C51 F1 102.1(10) . . ? 
F2 C51 F1 105.7(10) . . ? 
F3 C51 C48 112.9(16) . . ? 
F2 C51 C48 116.6(12) . . ? 
F1 C51 C48 113.0(12) . . ? 
F3B C51B F2B 106.2(6) . . ? 
F3B C51B F1B 106.9(5) . . ? 
F2B C51B F1B 105.8(5) . . ? 
F3B C51B C48 111.3(5) . . ? 
F2B C51B C48 112.1(6) . . ? 
F1B C51B C48 114.0(5) . . ? 
F1C C51C F2C 102.4(9) . . ? 
F1C C51C F3C 106.7(9) . . ? 
F2C C51C F3C 104.2(9) . . ? 
F1C C51C C48 110.3(9) . . ? 
F2C C51C C48 115.1(14) . . ? 
F3C C51C C48 116.9(9) . . ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.38 
_diffrn_measured_fraction_theta_full   0.999 
_diffrn_standards_number         ? 
_diffrn_standards_decay_%        ? 
_diffrn_standards_interval_time  ? 
 
_refine_diff_density_max    0.209 
_refine_diff_density_min   -0.217 
_refine_diff_density_rms    0.043 
_publ_requested_category         FM 
 
_publ_section_references 
; 
Bruker (2010). APEX2. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
Bruker (2005). SAINT, SHELXTL, XCIF, XPREP.  Bruker AXS, Inc., Madison, 
Wisconsin, USA. 
 
Bruker (2007).  SADABS, TWINABS. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
CrystalMaker (1994).  CrystalMaker, a crystal and molecular structures 
program for Mac and Windows. CrystalMaker Software Ltd., Oxford, England 
(www.crystalmaker.com). 
 
Flack, H. D. (1983), Acta Cryst. A39, 876-881. 
Flack, H. D. (2000), J. Appl. Cryst., 33, 1143-1148. 
 
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122 
; 
 
_publ_section_figure_captions 
; 
Figure 1.  SHELXTL (Bruker, 2005) 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 THF and pentane. 
; 
 
_publ_section_exptl_refinement 
; 
A structural model consisting of the molecule was developed.  One phenyl 
ring and a trifluoromethyl group were disordered.  The phenyl ring was 
disordered over two sites.  The rings were restrainted to be perfect 
hexagons (C-C bond distance 1.39 /%A) and the C-P bond distances were 
restrained to be similar (esd 0.01).  The trifluoromethyl group was 
disordered over three sites.  The sum of all three positions was restrained 
to equal 1 (esd 0.001).  Like C-F and F-C-F bond distances and angles were 
restrained to be similar (esd 0.01 and 0.02 respectively).  Additionally, 
the like phenyl C - methyl C bond distance was restrained to be similar 
(esd 0.01).  Rigid-bond restraints (esd 0.01) were 
imposed on displacement parameters for the disordered trifluoromethyl sites, 
and similar displacement amplitudes (esd 0.01) were imposed on all 
disordered sites overlapping by less than the sum of van der Waals radii. 
 
H atoms were included as riding idealized contributors and their U's were 
assigned as 1.2 times carrier U~eq~.  On the basis of 3273 unmerged 
Friedel opposites, the fractional contribution of the racemic twin was 
negligible (Flack, 1983 & 2000). 
; 
 
_publ_contact_author 
; 
Danielle L. Gray 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
; 
_publ_contact_author_phone        '1  217 244 1708' 
_publ_contact_author_fax          '1  217 244 8068' 
_publ_contact_author_email        dgray@illinois.edu 
_publ_contact_letter 
; 
Please consider this CIF submission for publication as a structural paper 
in Journal of the American Chemical Society. 
; 
_publ_requested_journal           'Journal of the American Chemical Society' 
_publ_requested_coeditor_name     ? 
 
_publ_section_title 
; 
 ? 
; 
 
_publ_section_abstract 
; 
 ? 
; 
 
_publ_section_comment 
; 
 ? 
; 
 
_publ_section_acknowledgements 
; 
The Materials Chemistry Laboratory at the University of Illinois was 
supported in part by grants NSF CHE 95-03145 and NSF CHE 03-43032 
from the National Science Foundation. 
; 
 
loop_ 
 _publ_author_name 
 _publ_author_address 
'Gray, Danielle L.' 
; 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
; 
'Fuller, Amy L.' 
; 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
; 
'Gao, Yi-Gui' 
; 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
; 
 
loop_ 
 _exptl_crystal_face_index_h 
 _exptl_crystal_face_index_k 
 _exptl_crystal_face_index_l 
 _exptl_crystal_face_perp_dist 
    0.00    0.00    1.00    0.0270 
    0.00    0.00   -1.00    0.0390 
    1.00   -1.00   -1.00    0.1190 
    0.00   -1.00   -1.00    0.0380 
    0.00    1.00    0.00    0.0810 
    0.00   -1.00    0.00    0.0570 
   -1.00   -1.00   -1.00    0.0600 
    1.00    1.00    1.00    0.1360 
   -2.00    2.00   -1.00    0.0800 
    1.00    1.00   -2.00    0.1040