# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1721

data_global
# 1. SUBMISSION DETAILS

_publ_contact_autor
;
        Martin Nieger
        Institut f\"ur Anorganische Chemie
        Universit\"at Bonn
        Gerhard-Domagk-Str. 1
        D-53121 Bonn
        Bundesrepublik Deutschland
;
_publ_contact_author_phone        '049 228 73-5823'
_publ_contact_author_fax          '049 228 73-5327'
_publ_contact_author_email        'NIEGER@OC3062.CHEMIE.UNI-BONN.DE'
_publ_requested_journal           'J. Chem. Soc., Chem. Commun.'
_publ_requested_coeditor_name     ?

_publ_contact_letter
;
 enclosed you will fond the necessary data of our publication in
 J. Chem. Soc., Chem. Commun.
;

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;

 Ambident sigma- and pi-Donor ability of a neural 10-pi-aromatic
 phosphoniobenzophospholide
;

loop_
 _publ_author_name
 _publ_author_address
     'Gudat, Dietrich'
;    Institut f\"ur Anorganische Chemie
      Universit\"at Bonn
      Gerhard-Domagk-Str. 1
      D-53121 Bonn
      Bundesrepublik Deutschland
;
     'H\"ap, Stefan'
;    Institut f\"ur Anorganische Chemie
      Universit\"at Bonn
      Gerhard-Domagk-Str. 1
      D-53121 Bonn
      Bundesrepublik Deutschland
;
     'Szarvas, Laszlo'
;    Institut f\"ur Anorganische Chemie
      Universit\"at Bonn
      Gerhard-Domagk-Str. 1
      D-53121 Bonn
      Bundesrepublik Deutschland
;
     'Nieger, Martin'
;    Institut f\"ur Anorganische Chemie
      Universit\"at Bonn
      Gerhard-Domagk-Str. 1
      D-53121 Bonn
      Bundesrepublik Deutschland
;
#==============================================================================
 
data_compound_3 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 Pentacarbonyl-(1-triphenylphosphonio-benzo-[c]-phospholide)chromium(0) 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C31 H20 Cr O5 P2' 
_chemical_formula_weight          586.41 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   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' 
 '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' 
 'Cr'  'Cr'   0.3209   0.6236 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    'P-1 (no.2)' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    10.2695(4) 
_cell_length_b                    11.0128(4) 
_cell_length_c                    13.7391(4) 
_cell_angle_alpha                 111.151(2) 
_cell_angle_beta                  93.476(2) 
_cell_angle_gamma                 110.126(2) 
_cell_volume                      1330.03(8) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     18369 
_cell_measurement_theta_min       2.5 
_cell_measurement_theta_max       28.5
 
_exptl_crystal_description        plates 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.15 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       none 
_exptl_crystal_density_diffrn     1.464 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              600 
_exptl_absorpt_coefficient_mu     0.591 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 dx = 39.839(5) mm; 2 x 90 sec., 2 deg, 273 frames, 5 sets;
 mos.= 0.391(2) deg.
; 
 
_diffrn_ambient_temperature       123(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD' 
_diffrn_measurement_method        'rotation in phi and omega, 2 deg.' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             18922 
_diffrn_reflns_av_R_equivalents   0.0368 
_diffrn_reflns_av_sigmaI/netI     0.0571 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.97 
_diffrn_reflns_theta_max          28.28 
_reflns_number_total              6253 
_reflns_number_gt                 4815 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        Collect 
_computing_cell_refinement        DENZO-SMn 
_computing_data_reduction         DENZO-SMN 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     XP 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'  
 
_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. 
; 
 
_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^)+(0.0349P)^2^+0.0000P] 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     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6253 
_refine_ls_number_parameters      352 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0515 
_refine_ls_R_factor_gt            0.0347 
_refine_ls_wR_factor_ref          0.0839 
_refine_ls_wR_factor_gt           0.0799 
_refine_ls_goodness_of_fit_ref    1.067 
_refine_ls_restrained_S_all       1.067 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cr1 Cr 0.65463(3) 0.31717(3) 0.66178(2) 0.01647(9) Uani 1 1 d . . . 
C1A C 0.4861(2) 0.1579(2) 0.59522(14) 0.0224(4) Uani 1 1 d . . . 
O1A O 0.38215(15) 0.06094(14) 0.55463(11) 0.0365(4) Uani 1 1 d . . . 
C1B C 0.55961(19) 0.41541(19) 0.61626(13) 0.0198(4) Uani 1 1 d . . . 
O1B O 0.48979(14) 0.46115(14) 0.58627(10) 0.0298(3) Uani 1 1 d . . . 
C1C C 0.7342(2) 0.2021(2) 0.69644(14) 0.0235(4) Uani 1 1 d . . . 
O1C O 0.78022(16) 0.12871(15) 0.71269(11) 0.0374(4) Uani 1 1 d . . . 
C1D C 0.72644(19) 0.27269(19) 0.53466(14) 0.0205(4) Uani 1 1 d . . . 
O1D O 0.76904(14) 0.24218(14) 0.45779(10) 0.0277(3) Uani 1 1 d . . . 
C1E C 0.59710(18) 0.37205(19) 0.79387(14) 0.0202(4) Uani 1 1 d . . . 
O1E O 0.56354(13) 0.40821(14) 0.87446(9) 0.0260(3) Uani 1 1 d . . . 
P1 P 0.87380(5) 0.50977(5) 0.75822(3) 0.01518(11) Uani 1 1 d . . . 
C2 C 0.96986(17) 0.69044(18) 0.78704(12) 0.0147(4) Uani 1 1 d . . . 
C3 C 1.09637(17) 0.74316(18) 0.86880(12) 0.0141(4) Uani 1 1 d . . . 
C4 C 1.20418(18) 0.88098(19) 0.92204(12) 0.0176(4) Uani 1 1 d . . . 
H4 H 1.2017 0.9552 0.9032 0.021 Uiso 1 1 calc R . . 
C5 C 1.31268(18) 0.90793(19) 1.00107(13) 0.0200(4) Uani 1 1 d . . . 
H5 H 1.3838 1.0011 1.0360 0.024 Uiso 1 1 calc R . . 
C6 C 1.32088(19) 0.8019(2) 1.03122(13) 0.0218(4) Uani 1 1 d . . . 
H6 H 1.3966 0.8234 1.0861 0.026 Uiso 1 1 calc R . . 
C7 C 1.21942(19) 0.6669(2) 0.98145(13) 0.0206(4) Uani 1 1 d . . . 
H7 H 1.2252 0.5944 1.0013 0.025 Uiso 1 1 calc R . . 
C8 C 1.10546(18) 0.63529(18) 0.90007(12) 0.0155(4) Uani 1 1 d . . . 
C9 C 0.99066(18) 0.50268(19) 0.84605(12) 0.0171(4) Uani 1 1 d . . . 
H9 H 0.9805 0.4202 0.8576 0.021 Uiso 1 1 calc R . . 
P2 P 0.90490(5) 0.78567(5) 0.73430(3) 0.01360(11) Uani 1 1 d . . . 
C10 C 0.88764(17) 0.72993(18) 0.59088(12) 0.0157(4) Uani 1 1 d . . . 
C11 C 0.88085(18) 0.59651(19) 0.52603(13) 0.0181(4) Uani 1 1 d . . . 
H11 H 0.8883 0.5340 0.5569 0.022 Uiso 1 1 calc R . . 
C12 C 0.86309(19) 0.5545(2) 0.41607(13) 0.0231(4) Uani 1 1 d . . . 
H12 H 0.8566 0.4627 0.3717 0.028 Uiso 1 1 calc R . . 
C13 C 0.8549(2) 0.6460(2) 0.37142(14) 0.0267(5) Uani 1 1 d . . . 
H13 H 0.8436 0.6174 0.2963 0.032 Uiso 1 1 calc R . . 
C14 C 0.8631(2) 0.7802(2) 0.43576(14) 0.0264(4) Uani 1 1 d . . . 
H14 H 0.8575 0.8430 0.4046 0.032 Uiso 1 1 calc R . . 
C15 C 0.87938(19) 0.8221(2) 0.54496(13) 0.0218(4) Uani 1 1 d . . . 
H15 H 0.8850 0.9137 0.5889 0.026 Uiso 1 1 calc R . . 
C16 C 1.01959(18) 0.97060(18) 0.78789(12) 0.0150(4) Uani 1 1 d . . . 
C17 C 0.99199(18) 1.07111(18) 0.87034(13) 0.0173(4) Uani 1 1 d . . . 
H17 H 0.9084 1.0434 0.8970 0.021 Uiso 1 1 calc R . . 
C18 C 1.08646(19) 1.21153(19) 0.91343(13) 0.0207(4) Uani 1 1 d . . . 
H18 H 1.0674 1.2800 0.9696 0.025 Uiso 1 1 calc R . . 
C19 C 1.2083(2) 1.25236(19) 0.87497(13) 0.0227(4) Uani 1 1 d . . . 
H19 H 1.2731 1.3487 0.9052 0.027 Uiso 1 1 calc R . . 
C20 C 1.23631(19) 1.1533(2) 0.79257(13) 0.0234(4) Uani 1 1 d . . . 
H20 H 1.3202 1.1816 0.7664 0.028 Uiso 1 1 calc R . . 
C21 C 1.14189(18) 1.01312(19) 0.74845(13) 0.0199(4) Uani 1 1 d . . . 
H21 H 1.1603 0.9455 0.6911 0.024 Uiso 1 1 calc R . . 
C22 C 0.73048(17) 0.77016(18) 0.76131(12) 0.0153(4) Uani 1 1 d . . . 
C23 C 0.68492(18) 0.72389(18) 0.84038(13) 0.0184(4) Uani 1 1 d . . . 
H23 H 0.7469 0.7053 0.8819 0.022 Uiso 1 1 calc R . . 
C24 C 0.54919(19) 0.70515(19) 0.85823(14) 0.0219(4) Uani 1 1 d . . . 
H24 H 0.5183 0.6732 0.9117 0.026 Uiso 1 1 calc R . . 
C25 C 0.45911(19) 0.73254(19) 0.79885(14) 0.0236(4) Uani 1 1 d . . . 
H25 H 0.3655 0.7173 0.8102 0.028 Uiso 1 1 calc R . . 
C26 C 0.50482(19) 0.7824(2) 0.72251(14) 0.0255(4) Uani 1 1 d . . . 
H26 H 0.4437 0.8046 0.6834 0.031 Uiso 1 1 calc R . . 
C27 C 0.63947(19) 0.79991(19) 0.70303(13) 0.0214(4) Uani 1 1 d . . . 
H27 H 0.6697 0.8324 0.6496 0.026 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 
Cr1 0.01541(16) 0.01270(15) 0.01807(16) 0.00466(12) 0.00167(11) 0.00382(12) 
C1A 0.0221(11) 0.0171(10) 0.0259(10) 0.0051(8) 0.0071(8) 0.0086(9) 
O1A 0.0236(8) 0.0208(8) 0.0455(9) -0.0012(7) 0.0051(7) 0.0020(7) 
C1B 0.0207(10) 0.0158(9) 0.0163(9) 0.0032(7) 0.0027(7) 0.0033(8) 
O1B 0.0309(8) 0.0285(8) 0.0301(7) 0.0107(6) -0.0009(6) 0.0141(7) 
C1C 0.0247(11) 0.0172(10) 0.0227(10) 0.0068(8) 0.0023(8) 0.0033(9) 
O1C 0.0480(10) 0.0261(8) 0.0418(9) 0.0149(7) 0.0013(7) 0.0192(8) 
C1D 0.0182(10) 0.0132(9) 0.0241(10) 0.0044(8) -0.0024(8) 0.0039(8) 
O1D 0.0283(8) 0.0269(8) 0.0234(7) 0.0058(6) 0.0071(6) 0.0101(6) 
C1E 0.0153(9) 0.0144(9) 0.0263(10) 0.0084(8) -0.0025(8) 0.0017(8) 
O1E 0.0262(8) 0.0286(8) 0.0219(7) 0.0100(6) 0.0070(6) 0.0092(6) 
P1 0.0148(2) 0.0137(2) 0.0165(2) 0.00637(18) 0.00225(18) 0.00480(19) 
C2 0.0142(9) 0.0139(9) 0.0156(8) 0.0062(7) 0.0038(7) 0.0047(7) 
C3 0.0128(9) 0.0175(9) 0.0117(8) 0.0040(7) 0.0055(7) 0.0070(7) 
C4 0.0169(9) 0.0177(9) 0.0190(9) 0.0072(7) 0.0053(7) 0.0078(8) 
C5 0.0150(9) 0.0204(10) 0.0180(9) 0.0027(8) 0.0022(7) 0.0051(8) 
C6 0.0179(10) 0.0296(11) 0.0166(9) 0.0071(8) 0.0000(7) 0.0108(9) 
C7 0.0213(10) 0.0258(10) 0.0172(9) 0.0099(8) 0.0032(7) 0.0111(9) 
C8 0.0144(9) 0.0183(9) 0.0147(8) 0.0061(7) 0.0054(7) 0.0078(8) 
C9 0.0201(10) 0.0175(9) 0.0175(9) 0.0094(7) 0.0060(7) 0.0090(8) 
P2 0.0135(2) 0.0133(2) 0.0141(2) 0.00577(18) 0.00320(17) 0.00530(19) 
C10 0.0136(9) 0.0171(9) 0.0151(9) 0.0066(7) 0.0034(7) 0.0046(8) 
C11 0.0176(9) 0.0208(10) 0.0184(9) 0.0090(8) 0.0052(7) 0.0090(8) 
C12 0.0202(10) 0.0254(11) 0.0187(9) 0.0027(8) 0.0041(8) 0.0099(9) 
C13 0.0269(11) 0.0404(13) 0.0142(9) 0.0102(9) 0.0067(8) 0.0154(10) 
C14 0.0311(12) 0.0339(12) 0.0240(10) 0.0191(9) 0.0095(8) 0.0157(10) 
C15 0.0262(11) 0.0222(10) 0.0201(9) 0.0092(8) 0.0070(8) 0.0122(9) 
C16 0.0159(9) 0.0135(9) 0.0152(8) 0.0067(7) 0.0022(7) 0.0046(7) 
C17 0.0174(9) 0.0192(10) 0.0172(9) 0.0081(7) 0.0050(7) 0.0084(8) 
C18 0.0234(10) 0.0184(10) 0.0173(9) 0.0029(8) 0.0024(7) 0.0097(8) 
C19 0.0240(10) 0.0151(9) 0.0210(9) 0.0060(8) -0.0004(8) 0.0009(8) 
C20 0.0198(10) 0.0237(10) 0.0193(9) 0.0077(8) 0.0060(8) 0.0011(9) 
C21 0.0216(10) 0.0197(10) 0.0155(9) 0.0044(7) 0.0075(7) 0.0070(8) 
C22 0.0139(9) 0.0120(9) 0.0165(9) 0.0028(7) 0.0019(7) 0.0043(7) 
C23 0.0182(10) 0.0183(9) 0.0181(9) 0.0061(7) 0.0040(7) 0.0080(8) 
C24 0.0219(10) 0.0191(10) 0.0231(10) 0.0064(8) 0.0090(8) 0.0077(8) 
C25 0.0136(9) 0.0207(10) 0.0265(10) 0.0007(8) 0.0044(8) 0.0046(8) 
C26 0.0198(10) 0.0302(11) 0.0253(10) 0.0069(9) -0.0008(8) 0.0139(9) 
C27 0.0211(10) 0.0244(10) 0.0202(9) 0.0093(8) 0.0044(8) 0.0105(9) 
 
_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 
Cr1 C1A 1.862(2) . ? 
Cr1 C1E 1.8953(19) . ? 
Cr1 C1C 1.898(2) . ? 
Cr1 C1D 1.9030(19) . ? 
Cr1 C1B 1.912(2) . ? 
Cr1 P1 2.3760(5) . ? 
C1A O1A 1.142(2) . ? 
C1B O1B 1.140(2) . ? 
C1C O1C 1.143(2) . ? 
C1D O1D 1.149(2) . ? 
C1E O1E 1.151(2) . ? 
P1 C9 1.6910(17) . ? 
P1 C2 1.7670(18) . ? 
C2 C3 1.456(2) . ? 
C2 P2 1.7438(17) . ? 
C3 C4 1.417(2) . ? 
C3 C8 1.430(2) . ? 
C4 C5 1.379(2) . ? 
C5 C6 1.398(3) . ? 
C6 C7 1.370(3) . ? 
C7 C8 1.422(2) . ? 
C8 C9 1.414(2) . ? 
P2 C16 1.7997(17) . ? 
P2 C22 1.8142(17) . ? 
P2 C10 1.8168(16) . ? 
C10 C11 1.391(2) . ? 
C10 C15 1.397(2) . ? 
C11 C12 1.391(2) . ? 
C12 C13 1.377(3) . ? 
C13 C14 1.391(3) . ? 
C14 C15 1.382(2) . ? 
C16 C17 1.392(2) . ? 
C16 C21 1.397(2) . ? 
C17 C18 1.386(2) . ? 
C18 C19 1.383(2) . ? 
C19 C20 1.385(2) . ? 
C20 C21 1.384(2) . ? 
C22 C27 1.390(2) . ? 
C22 C23 1.398(2) . ? 
C23 C24 1.388(2) . ? 
C24 C25 1.375(3) . ? 
C25 C26 1.386(3) . ? 
C26 C27 1.385(2) . ? 
 
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 
C1A Cr1 C1E 93.06(7) . . ? 
C1A Cr1 C1C 88.53(8) . . ? 
C1E Cr1 C1C 92.53(8) . . ? 
C1A Cr1 C1D 91.22(7) . . ? 
C1E Cr1 C1D 175.65(8) . . ? 
C1C Cr1 C1D 86.80(8) . . ? 
C1A Cr1 C1B 85.82(8) . . ? 
C1E Cr1 C1B 89.51(7) . . ? 
C1C Cr1 C1B 174.09(8) . . ? 
C1D Cr1 C1B 91.58(7) . . ? 
C1A Cr1 P1 174.26(6) . . ? 
C1E Cr1 P1 84.37(5) . . ? 
C1C Cr1 P1 86.47(6) . . ? 
C1D Cr1 P1 91.30(6) . . ? 
C1B Cr1 P1 99.26(6) . . ? 
O1A C1A Cr1 179.41(17) . . ? 
O1B C1B Cr1 172.54(16) . . ? 
O1C C1C Cr1 176.98(16) . . ? 
O1D C1D Cr1 178.13(16) . . ? 
O1E C1E Cr1 178.61(16) . . ? 
C9 P1 C2 94.70(8) . . ? 
C9 P1 Cr1 122.72(7) . . ? 
C2 P1 Cr1 142.19(6) . . ? 
C3 C2 P2 128.42(13) . . ? 
C3 C2 P1 108.29(12) . . ? 
P2 C2 P1 122.86(10) . . ? 
C4 C3 C8 117.52(15) . . ? 
C4 C3 C2 130.50(16) . . ? 
C8 C3 C2 111.94(15) . . ? 
C5 C4 C3 120.36(17) . . ? 
C4 C5 C6 121.79(17) . . ? 
C7 C6 C5 119.85(17) . . ? 
C6 C7 C8 119.95(17) . . ? 
C9 C8 C7 125.69(17) . . ? 
C9 C8 C3 113.74(15) . . ? 
C7 C8 C3 120.52(16) . . ? 
C8 C9 P1 111.33(13) . . ? 
C2 P2 C16 112.37(8) . . ? 
C2 P2 C22 110.45(8) . . ? 
C16 P2 C22 108.46(8) . . ? 
C2 P2 C10 114.68(8) . . ? 
C16 P2 C10 103.75(8) . . ? 
C22 P2 C10 106.70(8) . . ? 
C11 C10 C15 119.52(15) . . ? 
C11 C10 P2 121.11(13) . . ? 
C15 C10 P2 119.37(13) . . ? 
C12 C11 C10 120.05(17) . . ? 
C13 C12 C11 120.05(17) . . ? 
C12 C13 C14 120.30(16) . . ? 
C15 C14 C13 119.97(18) . . ? 
C14 C15 C10 120.10(17) . . ? 
C17 C16 C21 119.39(16) . . ? 
C17 C16 P2 121.52(13) . . ? 
C21 C16 P2 119.04(13) . . ? 
C18 C17 C16 119.97(16) . . ? 
C19 C18 C17 120.26(16) . . ? 
C18 C19 C20 120.21(17) . . ? 
C21 C20 C19 119.90(16) . . ? 
C20 C21 C16 120.26(16) . . ? 
C27 C22 C23 119.18(15) . . ? 
C27 C22 P2 121.27(13) . . ? 
C23 C22 P2 119.53(13) . . ? 
C24 C23 C22 120.02(17) . . ? 
C25 C24 C23 120.32(17) . . ? 
C24 C25 C26 120.03(17) . . ? 
C27 C26 C25 120.17(17) . . ? 
C26 C27 C22 120.24(16) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C1E Cr1 C1A O1A 56(17) . . . . ? 
C1C Cr1 C1A O1A 148(17) . . . . ? 
C1D Cr1 C1A O1A -125(17) . . . . ? 
C1B Cr1 C1A O1A -33(17) . . . . ? 
P1 Cr1 C1A O1A 119(17) . . . . ? 
C1A Cr1 C1B O1B 10.8(11) . . . . ? 
C1E Cr1 C1B O1B -82.3(11) . . . . ? 
C1C Cr1 C1B O1B 28.0(16) . . . . ? 
C1D Cr1 C1B O1B 101.9(11) . . . . ? 
P1 Cr1 C1B O1B -166.5(11) . . . . ? 
C1A Cr1 C1C O1C 52(3) . . . . ? 
C1E Cr1 C1C O1C 145(3) . . . . ? 
C1D Cr1 C1C O1C -40(3) . . . . ? 
C1B Cr1 C1C O1C 35(4) . . . . ? 
P1 Cr1 C1C O1C -131(3) . . . . ? 
C1A Cr1 C1D O1D -53(5) . . . . ? 
C1E Cr1 C1D O1D 116(5) . . . . ? 
C1C Cr1 C1D O1D 35(5) . . . . ? 
C1B Cr1 C1D O1D -139(5) . . . . ? 
P1 Cr1 C1D O1D 122(5) . . . . ? 
C1A Cr1 C1E O1E -144(7) . . . . ? 
C1C Cr1 C1E O1E 127(7) . . . . ? 
C1D Cr1 C1E O1E 46(7) . . . . ? 
C1B Cr1 C1E O1E -58(7) . . . . ? 
P1 Cr1 C1E O1E 41(7) . . . . ? 
C1A Cr1 P1 C9 11.3(5) . . . . ? 
C1E Cr1 P1 C9 74.93(9) . . . . ? 
C1C Cr1 P1 C9 -17.96(9) . . . . ? 
C1D Cr1 P1 C9 -104.67(9) . . . . ? 
C1B Cr1 P1 C9 163.51(8) . . . . ? 
C1A Cr1 P1 C2 -159.4(5) . . . . ? 
C1E Cr1 P1 C2 -95.78(10) . . . . ? 
C1C Cr1 P1 C2 171.33(10) . . . . ? 
C1D Cr1 P1 C2 84.62(10) . . . . ? 
C1B Cr1 P1 C2 -7.20(10) . . . . ? 
C9 P1 C2 C3 -0.29(12) . . . . ? 
Cr1 P1 C2 C3 171.88(7) . . . . ? 
C9 P1 C2 P2 -173.39(10) . . . . ? 
Cr1 P1 C2 P2 -1.22(16) . . . . ? 
P2 C2 C3 C4 -4.5(3) . . . . ? 
P1 C2 C3 C4 -177.15(14) . . . . ? 
P2 C2 C3 C8 173.02(11) . . . . ? 
P1 C2 C3 C8 0.42(16) . . . . ? 
C8 C3 C4 C5 -0.2(2) . . . . ? 
C2 C3 C4 C5 177.27(15) . . . . ? 
C3 C4 C5 C6 0.2(2) . . . . ? 
C4 C5 C6 C7 0.2(2) . . . . ? 
C5 C6 C7 C8 -0.6(2) . . . . ? 
C6 C7 C8 C9 -176.86(15) . . . . ? 
C6 C7 C8 C3 0.6(2) . . . . ? 
C4 C3 C8 C9 177.54(14) . . . . ? 
C2 C3 C8 C9 -0.38(19) . . . . ? 
C4 C3 C8 C7 -0.2(2) . . . . ? 
C2 C3 C8 C7 -178.13(14) . . . . ? 
C7 C8 C9 P1 177.76(13) . . . . ? 
C3 C8 C9 P1 0.15(17) . . . . ? 
C2 P1 C9 C8 0.09(12) . . . . ? 
Cr1 P1 C9 C8 -174.21(9) . . . . ? 
C3 C2 P2 C16 3.01(17) . . . . ? 
P1 C2 P2 C16 174.64(9) . . . . ? 
C3 C2 P2 C22 -118.24(15) . . . . ? 
P1 C2 P2 C22 53.39(12) . . . . ? 
C3 C2 P2 C10 121.18(14) . . . . ? 
P1 C2 P2 C10 -67.20(12) . . . . ? 
C2 P2 C10 C11 20.27(17) . . . . ? 
C16 P2 C10 C11 143.20(14) . . . . ? 
C22 P2 C10 C11 -102.37(15) . . . . ? 
C2 P2 C10 C15 -160.50(14) . . . . ? 
C16 P2 C10 C15 -37.57(16) . . . . ? 
C22 P2 C10 C15 76.87(16) . . . . ? 
C15 C10 C11 C12 -1.3(3) . . . . ? 
P2 C10 C11 C12 177.95(13) . . . . ? 
C10 C11 C12 C13 1.2(3) . . . . ? 
C11 C12 C13 C14 -0.6(3) . . . . ? 
C12 C13 C14 C15 -0.1(3) . . . . ? 
C13 C14 C15 C10 0.0(3) . . . . ? 
C11 C10 C15 C14 0.7(3) . . . . ? 
P2 C10 C15 C14 -178.59(14) . . . . ? 
C2 P2 C16 C17 -98.91(15) . . . . ? 
C22 P2 C16 C17 23.48(16) . . . . ? 
C10 P2 C16 C17 136.64(14) . . . . ? 
C2 P2 C16 C21 78.61(15) . . . . ? 
C22 P2 C16 C21 -159.01(14) . . . . ? 
C10 P2 C16 C21 -45.84(16) . . . . ? 
C21 C16 C17 C18 -0.9(3) . . . . ? 
P2 C16 C17 C18 176.64(13) . . . . ? 
C16 C17 C18 C19 -0.1(3) . . . . ? 
C17 C18 C19 C20 0.5(3) . . . . ? 
C18 C19 C20 C21 0.1(3) . . . . ? 
C19 C20 C21 C16 -1.1(3) . . . . ? 
C17 C16 C21 C20 1.4(3) . . . . ? 
P2 C16 C21 C20 -176.13(14) . . . . ? 
C2 P2 C22 C27 -161.03(14) . . . . ? 
C16 P2 C22 C27 75.42(15) . . . . ? 
C10 P2 C22 C27 -35.78(16) . . . . ? 
C2 P2 C22 C23 17.30(16) . . . . ? 
C16 P2 C22 C23 -106.25(14) . . . . ? 
C10 P2 C22 C23 142.55(14) . . . . ? 
C27 C22 C23 C24 1.4(3) . . . . ? 
P2 C22 C23 C24 -176.92(13) . . . . ? 
C22 C23 C24 C25 -0.3(3) . . . . ? 
C23 C24 C25 C26 -1.6(3) . . . . ? 
C24 C25 C26 C27 2.4(3) . . . . ? 
C25 C26 C27 C22 -1.2(3) . . . . ? 
C23 C22 C27 C26 -0.7(3) . . . . ? 
P2 C22 C27 C26 177.67(14) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.945 
_diffrn_reflns_theta_full              28.28 
_diffrn_measured_fraction_theta_full   0.945 
_refine_diff_density_max    0.343 
_refine_diff_density_min   -0.373 
_refine_diff_density_rms    0.059 
#==============================================================================
 
data_compound_4 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 Tricarbonyl-(1-triphenylphosphonio-benzo-[c]-phospholide)chromium(0) 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C29 H20 Cr O3 P2' 
_chemical_formula_weight          530.39 
 
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' 
 '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' 
 'Cr'  'Cr'   0.3209   0.6236 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    'P2(1)/n (No.14)' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    8.5429(4) 
_cell_length_b                    13.2026(9) 
_cell_length_c                    21.3056(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.658(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      2381.6(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     24927 
_cell_measurement_theta_min       2.5 
_cell_measurement_theta_max       28.3 
 
_exptl_crystal_description        blocks 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.15 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       none 
_exptl_crystal_density_diffrn     1.479 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1088 
_exptl_absorpt_coefficient_mu     0.646 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 dx = 39.732(6) mm; 2 x 90 sec., 1 deg., 448 frames, 3 sets;
 mos.= 1.411(2) deg.
; 
 
_diffrn_ambient_temperature       123(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD' 
_diffrn_measurement_method        'rotation in phi and omega, 1 deg.' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             21481 
_diffrn_reflns_av_R_equivalents   0.0561 
_diffrn_reflns_av_sigmaI/netI     0.0550 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          2.86 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              4163 
_reflns_number_gt                 3274 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        Collect 
_computing_cell_refinement        DENZO-SMN 
_computing_data_reduction         DENZO-SMN 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     XP 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'  
 
_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. 
; 
 
_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^)+(0.0330P)^2^+0.9156P] 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     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4163 
_refine_ls_number_parameters      316 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0542 
_refine_ls_R_factor_gt            0.0361 
_refine_ls_wR_factor_ref          0.0824 
_refine_ls_wR_factor_gt           0.0774 
_refine_ls_goodness_of_fit_ref    1.031 
_refine_ls_restrained_S_all       1.031 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cr1 Cr 0.54742(4) 0.20543(3) 0.532547(17) 0.01845(12) Uani 1 1 d . . . 
C1A C 0.4780(3) 0.16014(19) 0.45268(13) 0.0249(6) Uani 1 1 d . . . 
O1A O 0.4439(2) 0.13027(14) 0.40107(8) 0.0373(5) Uani 1 1 d . . . 
C1B C 0.7263(3) 0.13759(18) 0.52301(11) 0.0213(6) Uani 1 1 d . . . 
O1B O 0.83673(19) 0.08902(13) 0.51481(8) 0.0265(4) Uani 1 1 d . . . 
C1C C 0.6228(3) 0.31606(19) 0.49370(11) 0.0234(6) Uani 1 1 d . . . 
O1C O 0.6710(2) 0.38131(14) 0.46471(8) 0.0340(5) Uani 1 1 d . . . 
P1 P 0.55946(7) 0.11364(5) 0.63068(3) 0.02134(16) Uani 1 1 d . . . 
C2 C 0.5398(3) 0.24964(18) 0.63319(10) 0.0181(5) Uani 1 1 d . . . 
C3 C 0.3890(3) 0.28416(18) 0.59979(11) 0.0186(5) Uani 1 1 d . . . 
C4 C 0.3153(3) 0.38063(18) 0.59878(11) 0.0223(6) Uani 1 1 d . . . 
H4 H 0.3691 0.4362 0.6203 0.027 Uiso 1 1 calc R . . 
C5 C 0.1670(3) 0.3935(2) 0.56685(12) 0.0271(6) Uani 1 1 d . . . 
H5 H 0.1168 0.4576 0.5678 0.033 Uiso 1 1 calc R . . 
C6 C 0.0869(3) 0.3128(2) 0.53236(12) 0.0290(6) Uani 1 1 d . . . 
H6 H -0.0152 0.3240 0.5097 0.035 Uiso 1 1 calc R . . 
C7 C 0.1538(3) 0.2199(2) 0.53120(11) 0.0254(6) Uani 1 1 d . . . 
H7 H 0.1007 0.1673 0.5065 0.030 Uiso 1 1 calc R . . 
C8 C 0.3044(3) 0.20138(18) 0.56724(11) 0.0207(6) Uani 1 1 d . . . 
C9 C 0.3841(3) 0.10689(18) 0.57857(11) 0.0218(6) Uani 1 1 d . . . 
H9 H 0.3449 0.0454 0.5593 0.026 Uiso 1 1 calc R . . 
P2 P 0.66714(7) 0.31782(5) 0.68937(3) 0.01840(16) Uani 1 1 d . . . 
C10 C 0.5640(3) 0.34815(18) 0.75573(11) 0.0192(5) Uani 1 1 d . . . 
C11 C 0.4109(3) 0.31159(18) 0.75744(12) 0.0242(6) Uani 1 1 d . . . 
H11 H 0.3600 0.2726 0.7232 0.029 Uiso 1 1 calc R . . 
C12 C 0.3336(3) 0.3322(2) 0.80912(12) 0.0292(6) Uani 1 1 d . . . 
H12 H 0.2287 0.3088 0.8098 0.035 Uiso 1 1 calc R . . 
C13 C 0.4086(3) 0.38691(19) 0.85979(12) 0.0299(6) Uani 1 1 d . . . 
H13 H 0.3558 0.3999 0.8955 0.036 Uiso 1 1 calc R . . 
C14 C 0.5599(3) 0.42255(19) 0.85857(12) 0.0292(6) Uani 1 1 d . . . 
H14 H 0.6114 0.4594 0.8937 0.035 Uiso 1 1 calc R . . 
C15 C 0.6372(3) 0.40501(18) 0.80662(12) 0.0248(6) Uani 1 1 d . . . 
H15 H 0.7401 0.4316 0.8055 0.030 Uiso 1 1 calc R . . 
C16 C 0.8344(3) 0.23879(17) 0.71597(11) 0.0191(5) Uani 1 1 d . . . 
C17 C 0.8664(3) 0.20568(18) 0.77854(11) 0.0214(6) Uani 1 1 d . . . 
H17 H 0.7999 0.2253 0.8088 0.026 Uiso 1 1 calc R . . 
C18 C 0.9965(3) 0.14370(19) 0.79623(12) 0.0262(6) Uani 1 1 d . . . 
H18 H 1.0197 0.1214 0.8388 0.031 Uiso 1 1 calc R . . 
C19 C 1.0917(3) 0.11461(19) 0.75208(13) 0.0282(6) Uani 1 1 d . . . 
H19 H 1.1786 0.0707 0.7642 0.034 Uiso 1 1 calc R . . 
C20 C 1.0621(3) 0.14880(19) 0.69003(12) 0.0270(6) Uani 1 1 d . . . 
H20 H 1.1291 0.1290 0.6600 0.032 Uiso 1 1 calc R . . 
C21 C 0.9349(3) 0.21165(18) 0.67210(12) 0.0229(6) Uani 1 1 d . . . 
H21 H 0.9156 0.2365 0.6299 0.027 Uiso 1 1 calc R . . 
C22 C 0.7528(3) 0.43239(18) 0.66160(11) 0.0194(5) Uani 1 1 d . . . 
C23 C 0.8875(3) 0.47166(19) 0.69753(12) 0.0259(6) Uani 1 1 d . . . 
H23 H 0.9337 0.4374 0.7347 0.031 Uiso 1 1 calc R . . 
C24 C 0.9537(3) 0.56046(19) 0.67898(12) 0.0280(6) Uani 1 1 d . . . 
H24 H 1.0444 0.5878 0.7039 0.034 Uiso 1 1 calc R . . 
C25 C 0.8886(3) 0.60985(19) 0.62433(12) 0.0275(6) Uani 1 1 d . . . 
H25 H 0.9351 0.6707 0.6118 0.033 Uiso 1 1 calc R . . 
C26 C 0.7560(3) 0.57085(19) 0.58788(12) 0.0260(6) Uani 1 1 d . . . 
H26 H 0.7117 0.6047 0.5503 0.031 Uiso 1 1 calc R . . 
C27 C 0.6879(3) 0.48210(18) 0.60643(11) 0.0220(6) Uani 1 1 d . . . 
H27 H 0.5969 0.4552 0.5815 0.026 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 
Cr1 0.0193(2) 0.0195(2) 0.0163(2) -0.00130(16) 0.00132(16) -0.00177(16) 
C1A 0.0234(14) 0.0199(14) 0.0309(16) 0.0023(12) 0.0014(12) -0.0017(11) 
O1A 0.0489(12) 0.0395(12) 0.0198(11) -0.0078(9) -0.0092(9) 0.0005(9) 
C1B 0.0257(14) 0.0222(14) 0.0151(13) 0.0015(11) -0.0006(11) -0.0074(11) 
O1B 0.0235(9) 0.0296(10) 0.0269(10) -0.0003(8) 0.0057(8) 0.0033(8) 
C1C 0.0246(13) 0.0267(15) 0.0179(13) -0.0062(11) -0.0003(11) 0.0017(11) 
O1C 0.0452(11) 0.0276(11) 0.0297(11) 0.0039(9) 0.0065(9) -0.0091(9) 
P1 0.0256(4) 0.0182(3) 0.0200(4) 0.0002(3) 0.0023(3) -0.0016(3) 
C2 0.0204(13) 0.0190(13) 0.0152(12) -0.0003(10) 0.0039(10) -0.0011(10) 
C3 0.0179(12) 0.0220(13) 0.0164(13) 0.0005(10) 0.0041(10) -0.0016(10) 
C4 0.0247(14) 0.0216(14) 0.0210(14) 0.0000(11) 0.0047(11) -0.0013(11) 
C5 0.0252(14) 0.0293(15) 0.0284(15) 0.0063(12) 0.0092(12) 0.0065(12) 
C6 0.0187(13) 0.0451(18) 0.0229(14) 0.0063(13) 0.0023(11) -0.0010(12) 
C7 0.0206(13) 0.0353(16) 0.0207(14) 0.0000(12) 0.0042(11) -0.0080(12) 
C8 0.0194(13) 0.0252(14) 0.0183(13) -0.0005(11) 0.0053(11) -0.0052(11) 
C9 0.0235(13) 0.0215(14) 0.0212(14) -0.0023(11) 0.0050(11) -0.0073(10) 
P2 0.0199(3) 0.0185(3) 0.0165(3) -0.0009(3) 0.0015(3) -0.0014(3) 
C10 0.0224(13) 0.0176(13) 0.0174(13) -0.0001(10) 0.0018(10) 0.0036(10) 
C11 0.0275(14) 0.0241(14) 0.0211(14) -0.0025(11) 0.0034(11) -0.0006(11) 
C12 0.0298(14) 0.0302(15) 0.0294(15) 0.0001(12) 0.0106(12) -0.0004(12) 
C13 0.0435(16) 0.0278(15) 0.0210(15) -0.0003(12) 0.0142(13) 0.0084(13) 
C14 0.0399(16) 0.0254(15) 0.0215(15) -0.0054(11) 0.0005(13) 0.0043(12) 
C15 0.0267(14) 0.0231(14) 0.0234(15) -0.0022(11) -0.0007(12) 0.0018(11) 
C16 0.0191(12) 0.0162(13) 0.0212(13) -0.0015(10) 0.0000(10) -0.0035(10) 
C17 0.0218(13) 0.0223(14) 0.0203(13) -0.0017(11) 0.0034(11) -0.0035(11) 
C18 0.0250(14) 0.0260(15) 0.0260(14) 0.0090(12) -0.0021(12) -0.0029(11) 
C19 0.0189(13) 0.0228(14) 0.0413(17) 0.0047(12) -0.0019(12) -0.0011(11) 
C20 0.0197(13) 0.0273(15) 0.0356(16) -0.0045(12) 0.0094(12) -0.0022(11) 
C21 0.0230(13) 0.0237(14) 0.0218(14) 0.0001(11) 0.0019(11) -0.0041(11) 
C22 0.0223(13) 0.0165(13) 0.0202(13) -0.0013(10) 0.0052(11) -0.0025(10) 
C23 0.0261(14) 0.0242(15) 0.0268(14) -0.0007(12) 0.0007(12) -0.0011(11) 
C24 0.0222(13) 0.0258(15) 0.0354(16) -0.0040(12) 0.0015(12) -0.0047(11) 
C25 0.0298(15) 0.0202(14) 0.0347(16) -0.0016(12) 0.0116(13) -0.0046(11) 
C26 0.0314(15) 0.0245(15) 0.0231(14) 0.0000(11) 0.0074(12) 0.0000(12) 
C27 0.0235(13) 0.0237(14) 0.0194(13) -0.0033(11) 0.0052(11) -0.0010(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 
Cr1 C1B 1.806(3) . ? 
Cr1 C1A 1.826(3) . ? 
Cr1 C1C 1.837(3) . ? 
Cr1 C9 2.229(2) . ? 
Cr1 C2 2.231(2) . ? 
Cr1 C8 2.295(2) . ? 
Cr1 C3 2.341(2) . ? 
Cr1 P1 2.4070(8) . ? 
C1A O1A 1.168(3) . ? 
C1B O1B 1.173(3) . ? 
C1C O1C 1.167(3) . ? 
P1 C9 1.744(2) . ? 
P1 C2 1.805(2) . ? 
C2 C3 1.460(3) . ? 
C2 P2 1.755(2) . ? 
C3 C4 1.419(3) . ? 
C3 C8 1.436(3) . ? 
C4 C5 1.367(3) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.418(3) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.354(4) . ? 
C6 H6 0.9500 . ? 
C7 C8 1.429(3) . ? 
C7 H7 0.9500 . ? 
C8 C9 1.426(3) . ? 
C9 H9 0.9500 . ? 
P2 C16 1.799(2) . ? 
P2 C10 1.808(2) . ? 
P2 C22 1.813(2) . ? 
C10 C15 1.396(3) . ? 
C10 C11 1.399(3) . ? 
C11 C12 1.384(3) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.383(4) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.379(4) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.382(4) . ? 
C14 H14 0.9500 . ? 
C15 H15 0.9500 . ? 
C16 C17 1.395(3) . ? 
C16 C21 1.398(3) . ? 
C17 C18 1.391(3) . ? 
C17 H17 0.9500 . ? 
C18 C19 1.378(4) . ? 
C18 H18 0.9500 . ? 
C19 C20 1.388(4) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.380(3) . ? 
C20 H20 0.9500 . ? 
C21 H21 0.9500 . ? 
C22 C23 1.395(3) . ? 
C22 C27 1.395(3) . ? 
C23 C24 1.382(3) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.385(4) . ? 
C24 H24 0.9500 . ? 
C25 C26 1.385(3) . ? 
C25 H25 0.9500 . ? 
C26 C27 1.389(3) . ? 
C26 H26 0.9500 . ? 
C27 H27 0.9500 . ? 
 
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 
C1B Cr1 C1A 84.69(11) . . ? 
C1B Cr1 C1C 89.48(11) . . ? 
C1A Cr1 C1C 86.01(11) . . ? 
C1B Cr1 C9 110.42(10) . . ? 
C1A Cr1 C9 94.25(10) . . ? 
C1C Cr1 C9 160.05(10) . . ? 
C1B Cr1 C2 111.79(9) . . ? 
C1A Cr1 C2 158.98(10) . . ? 
C1C Cr1 C2 106.37(10) . . ? 
C9 Cr1 C2 68.28(9) . . ? 
C1B Cr1 C8 147.13(10) . . ? 
C1A Cr1 C8 95.57(10) . . ? 
C1C Cr1 C8 123.37(10) . . ? 
C9 Cr1 C8 36.71(8) . . ? 
C2 Cr1 C8 63.47(8) . . ? 
C1B Cr1 C3 148.86(9) . . ? 
C1A Cr1 C3 124.95(9) . . ? 
C1C Cr1 C3 100.88(9) . . ? 
C9 Cr1 C3 62.80(9) . . ? 
C2 Cr1 C3 37.13(8) . . ? 
C8 Cr1 C3 36.08(8) . . ? 
C1B Cr1 P1 84.79(8) . . ? 
C1A Cr1 P1 127.98(8) . . ? 
C1C Cr1 P1 144.56(8) . . ? 
C9 Cr1 P1 44.00(6) . . ? 
C2 Cr1 P1 45.60(6) . . ? 
C8 Cr1 P1 69.16(6) . . ? 
C3 Cr1 P1 69.71(6) . . ? 
O1A C1A Cr1 175.5(2) . . ? 
O1B C1B Cr1 175.8(2) . . ? 
O1C C1C Cr1 174.4(2) . . ? 
C9 P1 C2 89.68(11) . . ? 
C9 P1 Cr1 62.56(8) . . ? 
C2 P1 Cr1 62.05(7) . . ? 
C3 C2 P2 126.81(18) . . ? 
C3 C2 P1 112.06(16) . . ? 
P2 C2 P1 118.62(13) . . ? 
C3 C2 Cr1 75.52(13) . . ? 
P2 C2 Cr1 134.02(12) . . ? 
P1 C2 Cr1 72.34(8) . . ? 
C4 C3 C8 118.8(2) . . ? 
C4 C3 C2 130.4(2) . . ? 
C8 C3 C2 110.6(2) . . ? 
C4 C3 Cr1 132.87(17) . . ? 
C8 C3 Cr1 70.21(13) . . ? 
C2 C3 Cr1 67.34(12) . . ? 
C5 C4 C3 119.9(2) . . ? 
C5 C4 H4 120.0 . . ? 
C3 C4 H4 120.0 . . ? 
C4 C5 C6 121.0(2) . . ? 
C4 C5 H5 119.5 . . ? 
C6 C5 H5 119.5 . . ? 
C7 C6 C5 121.0(2) . . ? 
C7 C6 H6 119.5 . . ? 
C5 C6 H6 119.5 . . ? 
C6 C7 C8 119.8(2) . . ? 
C6 C7 H7 120.1 . . ? 
C8 C7 H7 120.1 . . ? 
C9 C8 C7 128.0(2) . . ? 
C9 C8 C3 112.7(2) . . ? 
C7 C8 C3 119.2(2) . . ? 
C9 C8 Cr1 69.11(13) . . ? 
C7 C8 Cr1 127.69(16) . . ? 
C3 C8 Cr1 73.72(13) . . ? 
C8 C9 P1 114.39(18) . . ? 
C8 C9 Cr1 74.18(13) . . ? 
P1 C9 Cr1 73.44(8) . . ? 
C8 C9 H9 122.8 . . ? 
P1 C9 H9 122.8 . . ? 
Cr1 C9 H9 121.0 . . ? 
C2 P2 C16 108.14(11) . . ? 
C2 P2 C10 108.95(11) . . ? 
C16 P2 C10 109.36(11) . . ? 
C2 P2 C22 116.47(11) . . ? 
C16 P2 C22 104.40(11) . . ? 
C10 P2 C22 109.29(11) . . ? 
C15 C10 C11 119.3(2) . . ? 
C15 C10 P2 120.79(18) . . ? 
C11 C10 P2 119.91(18) . . ? 
C12 C11 C10 120.0(2) . . ? 
C12 C11 H11 120.0 . . ? 
C10 C11 H11 120.0 . . ? 
C13 C12 C11 120.2(2) . . ? 
C13 C12 H12 119.9 . . ? 
C11 C12 H12 119.9 . . ? 
C14 C13 C12 120.1(2) . . ? 
C14 C13 H13 120.0 . . ? 
C12 C13 H13 120.0 . . ? 
C13 C14 C15 120.5(2) . . ? 
C13 C14 H14 119.8 . . ? 
C15 C14 H14 119.8 . . ? 
C14 C15 C10 120.0(2) . . ? 
C14 C15 H15 120.0 . . ? 
C10 C15 H15 120.0 . . ? 
C17 C16 C21 119.9(2) . . ? 
C17 C16 P2 121.96(18) . . ? 
C21 C16 P2 118.09(18) . . ? 
C18 C17 C16 119.4(2) . . ? 
C18 C17 H17 120.3 . . ? 
C16 C17 H17 120.3 . . ? 
C19 C18 C17 120.1(2) . . ? 
C19 C18 H18 119.9 . . ? 
C17 C18 H18 119.9 . . ? 
C18 C19 C20 120.7(2) . . ? 
C18 C19 H19 119.7 . . ? 
C20 C19 H19 119.7 . . ? 
C21 C20 C19 119.7(2) . . ? 
C21 C20 H20 120.1 . . ? 
C19 C20 H20 120.1 . . ? 
C20 C21 C16 120.0(2) . . ? 
C20 C21 H21 120.0 . . ? 
C16 C21 H21 120.0 . . ? 
C23 C22 C27 119.6(2) . . ? 
C23 C22 P2 118.06(18) . . ? 
C27 C22 P2 122.35(18) . . ? 
C24 C23 C22 119.8(2) . . ? 
C24 C23 H23 120.1 . . ? 
C22 C23 H23 120.1 . . ? 
C23 C24 C25 120.4(2) . . ? 
C23 C24 H24 119.8 . . ? 
C25 C24 H24 119.8 . . ? 
C24 C25 C26 120.2(2) . . ? 
C24 C25 H25 119.9 . . ? 
C26 C25 H25 119.9 . . ? 
C25 C26 C27 119.8(2) . . ? 
C25 C26 H26 120.1 . . ? 
C27 C26 H26 120.1 . . ? 
C26 C27 C22 120.2(2) . . ? 
C26 C27 H27 119.9 . . ? 
C22 C27 H27 119.9 . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C1B Cr1 C1A O1A -21(3) . . . . ? 
C1C Cr1 C1A O1A 69(3) . . . . ? 
C9 Cr1 C1A O1A -131(3) . . . . ? 
C2 Cr1 C1A O1A -164(3) . . . . ? 
C8 Cr1 C1A O1A -168(3) . . . . ? 
C3 Cr1 C1A O1A 170(3) . . . . ? 
P1 Cr1 C1A O1A -100(3) . . . . ? 
C1A Cr1 C1B O1B -37(3) . . . . ? 
C1C Cr1 C1B O1B -123(3) . . . . ? 
C9 Cr1 C1B O1B 56(3) . . . . ? 
C2 Cr1 C1B O1B 130(3) . . . . ? 
C8 Cr1 C1B O1B 55(3) . . . . ? 
C3 Cr1 C1B O1B 126(3) . . . . ? 
P1 Cr1 C1B O1B 92(3) . . . . ? 
C1B Cr1 C1C O1C 60(2) . . . . ? 
C1A Cr1 C1C O1C -24(2) . . . . ? 
C9 Cr1 C1C O1C -116(2) . . . . ? 
C2 Cr1 C1C O1C 173(2) . . . . ? 
C8 Cr1 C1C O1C -118(2) . . . . ? 
C3 Cr1 C1C O1C -149(2) . . . . ? 
P1 Cr1 C1C O1C 141(2) . . . . ? 
C1B Cr1 P1 C9 -126.78(12) . . . . ? 
C1A Cr1 P1 C9 -47.68(14) . . . . ? 
C1C Cr1 P1 C9 151.49(16) . . . . ? 
C2 Cr1 P1 C9 105.56(12) . . . . ? 
C8 Cr1 P1 C9 32.79(11) . . . . ? 
C3 Cr1 P1 C9 71.42(11) . . . . ? 
C1B Cr1 P1 C2 127.65(11) . . . . ? 
C1A Cr1 P1 C2 -153.24(13) . . . . ? 
C1C Cr1 P1 C2 45.93(16) . . . . ? 
C9 Cr1 P1 C2 -105.56(12) . . . . ? 
C8 Cr1 P1 C2 -72.77(10) . . . . ? 
C3 Cr1 P1 C2 -34.15(10) . . . . ? 
C9 P1 C2 C3 6.91(18) . . . . ? 
Cr1 P1 C2 C3 65.67(15) . . . . ? 
C9 P1 C2 P2 170.17(15) . . . . ? 
Cr1 P1 C2 P2 -131.08(15) . . . . ? 
C9 P1 C2 Cr1 -58.75(9) . . . . ? 
C1B Cr1 C2 C3 -177.41(14) . . . . ? 
C1A Cr1 C2 C3 -37.7(3) . . . . ? 
C1C Cr1 C2 C3 86.44(14) . . . . ? 
C9 Cr1 C2 C3 -73.21(14) . . . . ? 
C8 Cr1 C2 C3 -33.17(13) . . . . ? 
P1 Cr1 C2 C3 -119.29(15) . . . . ? 
C1B Cr1 C2 P2 54.9(2) . . . . ? 
C1A Cr1 C2 P2 -165.4(2) . . . . ? 
C1C Cr1 C2 P2 -41.22(19) . . . . ? 
C9 Cr1 C2 P2 159.1(2) . . . . ? 
C8 Cr1 C2 P2 -160.8(2) . . . . ? 
C3 Cr1 C2 P2 -127.7(2) . . . . ? 
P1 Cr1 C2 P2 113.04(19) . . . . ? 
C1B Cr1 C2 P1 -58.11(11) . . . . ? 
C1A Cr1 C2 P1 81.6(3) . . . . ? 
C1C Cr1 C2 P1 -154.27(9) . . . . ? 
C9 Cr1 C2 P1 46.08(8) . . . . ? 
C8 Cr1 C2 P1 86.12(9) . . . . ? 
C3 Cr1 C2 P1 119.29(15) . . . . ? 
P2 C2 C3 C4 6.9(4) . . . . ? 
P1 C2 C3 C4 168.5(2) . . . . ? 
Cr1 C2 C3 C4 -127.8(3) . . . . ? 
P2 C2 C3 C8 -168.62(17) . . . . ? 
P1 C2 C3 C8 -7.0(2) . . . . ? 
Cr1 C2 C3 C8 56.69(17) . . . . ? 
P2 C2 C3 Cr1 134.7(2) . . . . ? 
P1 C2 C3 Cr1 -63.73(12) . . . . ? 
C1B Cr1 C3 C4 129.5(2) . . . . ? 
C1A Cr1 C3 C4 -70.7(2) . . . . ? 
C1C Cr1 C3 C4 22.0(2) . . . . ? 
C9 Cr1 C3 C4 -145.8(2) . . . . ? 
C2 Cr1 C3 C4 124.8(3) . . . . ? 
C8 Cr1 C3 C4 -111.4(3) . . . . ? 
P1 Cr1 C3 C4 166.4(2) . . . . ? 
C1B Cr1 C3 C8 -119.1(2) . . . . ? 
C1A Cr1 C3 C8 40.69(18) . . . . ? 
C1C Cr1 C3 C8 133.42(14) . . . . ? 
C9 Cr1 C3 C8 -34.39(13) . . . . ? 
C2 Cr1 C3 C8 -123.8(2) . . . . ? 
P1 Cr1 C3 C8 -82.14(13) . . . . ? 
C1B Cr1 C3 C2 4.7(2) . . . . ? 
C1A Cr1 C3 C2 164.46(14) . . . . ? 
C1C Cr1 C3 C2 -102.80(14) . . . . ? 
C9 Cr1 C3 C2 89.39(14) . . . . ? 
C8 Cr1 C3 C2 123.8(2) . . . . ? 
P1 Cr1 C3 C2 41.63(12) . . . . ? 
C8 C3 C4 C5 -0.4(3) . . . . ? 
C2 C3 C4 C5 -175.7(2) . . . . ? 
Cr1 C3 C4 C5 88.6(3) . . . . ? 
C3 C4 C5 C6 -2.5(4) . . . . ? 
C4 C5 C6 C7 1.4(4) . . . . ? 
C5 C6 C7 C8 2.6(4) . . . . ? 
C6 C7 C8 C9 171.3(2) . . . . ? 
C6 C7 C8 C3 -5.4(3) . . . . ? 
C6 C7 C8 Cr1 -96.9(3) . . . . ? 
C4 C3 C8 C9 -172.8(2) . . . . ? 
C2 C3 C8 C9 3.3(3) . . . . ? 
Cr1 C3 C8 C9 58.33(17) . . . . ? 
C4 C3 C8 C7 4.3(3) . . . . ? 
C2 C3 C8 C7 -179.5(2) . . . . ? 
Cr1 C3 C8 C7 -124.5(2) . . . . ? 
C4 C3 C8 Cr1 128.8(2) . . . . ? 
C2 C3 C8 Cr1 -55.05(16) . . . . ? 
C1B Cr1 C8 C9 0.8(2) . . . . ? 
C1A Cr1 C8 C9 89.64(15) . . . . ? 
C1C Cr1 C8 C9 178.52(14) . . . . ? 
C2 Cr1 C8 C9 -88.71(15) . . . . ? 
C3 Cr1 C8 C9 -122.8(2) . . . . ? 
P1 Cr1 C8 C9 -39.00(12) . . . . ? 
C1B Cr1 C8 C7 -121.8(2) . . . . ? 
C1A Cr1 C8 C7 -32.9(2) . . . . ? 
C1C Cr1 C8 C7 55.9(3) . . . . ? 
C9 Cr1 C8 C7 -122.6(3) . . . . ? 
C2 Cr1 C8 C7 148.7(2) . . . . ? 
C3 Cr1 C8 C7 114.6(3) . . . . ? 
P1 Cr1 C8 C7 -161.6(2) . . . . ? 
C1B Cr1 C8 C3 123.64(19) . . . . ? 
C1A Cr1 C8 C3 -147.53(15) . . . . ? 
C1C Cr1 C8 C3 -58.65(17) . . . . ? 
C9 Cr1 C8 C3 122.8(2) . . . . ? 
C2 Cr1 C8 C3 34.11(13) . . . . ? 
P1 Cr1 C8 C3 83.82(13) . . . . ? 
C7 C8 C9 P1 -174.8(2) . . . . ? 
C3 C8 C9 P1 2.0(3) . . . . ? 
Cr1 C8 C9 P1 63.02(13) . . . . ? 
C7 C8 C9 Cr1 122.2(2) . . . . ? 
C3 C8 C9 Cr1 -60.98(18) . . . . ? 
C2 P1 C9 C8 -5.12(19) . . . . ? 
Cr1 P1 C9 C8 -63.45(16) . . . . ? 
C2 P1 C9 Cr1 58.32(9) . . . . ? 
C1B Cr1 C9 C8 -179.53(14) . . . . ? 
C1A Cr1 C9 C8 -93.62(15) . . . . ? 
C1C Cr1 C9 C8 -3.6(3) . . . . ? 
C2 Cr1 C9 C8 74.33(14) . . . . ? 
C3 Cr1 C9 C8 33.80(13) . . . . ? 
P1 Cr1 C9 C8 122.14(16) . . . . ? 
C1B Cr1 C9 P1 58.33(11) . . . . ? 
C1A Cr1 C9 P1 144.24(10) . . . . ? 
C1C Cr1 C9 P1 -125.8(3) . . . . ? 
C2 Cr1 C9 P1 -47.81(8) . . . . ? 
C8 Cr1 C9 P1 -122.14(16) . . . . ? 
C3 Cr1 C9 P1 -88.34(10) . . . . ? 
C3 C2 P2 C16 179.2(2) . . . . ? 
P1 C2 P2 C16 18.73(17) . . . . ? 
Cr1 C2 P2 C16 -73.95(18) . . . . ? 
C3 C2 P2 C10 60.5(2) . . . . ? 
P1 C2 P2 C10 -100.04(15) . . . . ? 
Cr1 C2 P2 C10 167.28(15) . . . . ? 
C3 C2 P2 C22 -63.7(2) . . . . ? 
P1 C2 P2 C22 135.83(13) . . . . ? 
Cr1 C2 P2 C22 43.1(2) . . . . ? 
C2 P2 C10 C15 -178.15(19) . . . . ? 
C16 P2 C10 C15 63.8(2) . . . . ? 
C22 P2 C10 C15 -49.9(2) . . . . ? 
C2 P2 C10 C11 4.0(2) . . . . ? 
C16 P2 C10 C11 -114.0(2) . . . . ? 
C22 P2 C10 C11 132.31(19) . . . . ? 
C15 C10 C11 C12 0.2(4) . . . . ? 
P2 C10 C11 C12 178.08(19) . . . . ? 
C10 C11 C12 C13 -1.5(4) . . . . ? 
C11 C12 C13 C14 1.1(4) . . . . ? 
C12 C13 C14 C15 0.7(4) . . . . ? 
C13 C14 C15 C10 -2.0(4) . . . . ? 
C11 C10 C15 C14 1.5(4) . . . . ? 
P2 C10 C15 C14 -176.30(19) . . . . ? 
C2 P2 C16 C17 -115.8(2) . . . . ? 
C10 P2 C16 C17 2.7(2) . . . . ? 
C22 P2 C16 C17 119.5(2) . . . . ? 
C2 P2 C16 C21 65.0(2) . . . . ? 
C10 P2 C16 C21 -176.48(18) . . . . ? 
C22 P2 C16 C21 -59.6(2) . . . . ? 
C21 C16 C17 C18 -1.6(3) . . . . ? 
P2 C16 C17 C18 179.27(17) . . . . ? 
C16 C17 C18 C19 -0.6(4) . . . . ? 
C17 C18 C19 C20 1.8(4) . . . . ? 
C18 C19 C20 C21 -0.7(4) . . . . ? 
C19 C20 C21 C16 -1.5(4) . . . . ? 
C17 C16 C21 C20 2.6(3) . . . . ? 
P2 C16 C21 C20 -178.19(18) . . . . ? 
C2 P2 C22 C23 -160.94(18) . . . . ? 
C16 P2 C22 C23 -41.8(2) . . . . ? 
C10 P2 C22 C23 75.1(2) . . . . ? 
C2 P2 C22 C27 19.6(2) . . . . ? 
C16 P2 C22 C27 138.7(2) . . . . ? 
C10 P2 C22 C27 -104.4(2) . . . . ? 
C27 C22 C23 C24 1.4(4) . . . . ? 
P2 C22 C23 C24 -178.11(19) . . . . ? 
C22 C23 C24 C25 -1.1(4) . . . . ? 
C23 C24 C25 C26 0.3(4) . . . . ? 
C24 C25 C26 C27 0.2(4) . . . . ? 
C25 C26 C27 C22 0.0(4) . . . . ? 
C23 C22 C27 C26 -0.8(4) . . . . ? 
P2 C22 C27 C26 178.61(18) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    0.346 
_refine_diff_density_min   -0.334 
_refine_diff_density_rms    0.057 
#==============================================================================
# End of Crystallographic Information File