# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'M. I. Bruce'
'Alla B. Antonova'
'Benjamin G. Ellis'
'Maryka Gaudio'
'Paul A. Humphrey'
'Martyn Jevric'
'Giovanni Melino'
'Brian K. Nicholson'
'Gary J. Perkins'
'Brian W. Skelton'
'Bronwin Stapleton'
'Allan H. White'
'Natasha N. Zaitseva'

_publ_contact_author_name        'Prof M I Bruce'
_publ_contact_author_address     
;
Department of Chemistry
University of Adelaide
Adelaide
5005
AUSTRALIA
;

_publ_contact_author_email       MICHAEL.BRUCE@ADELAIDE.EDU.AU

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
A novel methodology for the synthesis of complexes
containing long carbon chains linking metal centres:  molecular
structures of {Ru(dppe_Cp*}2(u-C14) and {Co3(u-dppm)(CO)7}2(u3:u3-C16)
;

_publ_section_references         
;
Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction
of Area Detector Data.  University of Gottingen, Germany.

Siemens (1995). SMART and SAINT. Area-Detector Control and Integration
Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA.

Hall, S.R., King, G.S.D., and Stewart., J.M. (1995).
The Xtal 3.5 User's Manual.  University of Western Australia, Lamb: Perth.
;
_publ_section_figure_captions    
;    ?                                     #<< figure captions
;

data_br1012
_database_code_depnum_ccdc_archive 'CCDC 223663'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C128 H120 P4 Ru2'
_chemical_formula_moiety         'C86 H78 P4 Ru2, 7(C6 H6)'
_chemical_formula_weight         1984.4
_chemical_melting_point          ?

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P_-1
_symmetry_space_group_name_Hall  -p_1

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z

_cell_length_a                   14.108(3)
_cell_length_b                   14.438(3)
_cell_length_c                   15.051(3)
_cell_angle_alpha                75.371(3)
_cell_angle_beta                 88.083(3)
_cell_angle_gamma                60.879(3)
_cell_volume                     2576.9(9)
_cell_formula_units_Z            1

_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    6380
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.22
_cell_measurement_temperature    150(2)

_exptl_absorpt_coefficient_mu    .406
_exptl_crystal_description       rod
_exptl_crystal_size_max          .68
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .06
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            off_white

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .59
_exptl_absorpt_correction_T_max  1.0

_diffrn_reflns_number            22528
_reflns_number_total             10149
_reflns_Friedel_coverage         0
_reflns_number_gt                7823
_reflns_threshold_expression     'F    > 4.00 sig(F   )'

_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_full        26.3
_diffrn_measured_fraction_theta_max .97
_diffrn_measured_fraction_theta_full 1.0
_diffrn_reflns_av_R_equivalents  .062
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .062
_refine_ls_wR_factor_ref         .078
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_number_reflns         7823
_refine_ls_number_parameters     634
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .033
_refine_diff_density_min         -1.105
_refine_diff_density_max         2.26

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 128 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 120 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 4 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ru ? 0 2 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru .21204(3) .83379(3) .27099(3) .0169(3) Uani ? ? 1.00000 ? ?
P1 .27510(9) .79187(9) .42151(8) .0197(11) Uani ? ? 1.00000 ? ?
C111 .2547(4) .9043(4) .4690(3) .022(4) Uani ? ? 1.00000 ? ?
C112 .2871(4) .8880(4) .5607(3) .027(5) Uani ? ? 1.00000 ? ?
C113 .2739(4) .9759(5) .5920(4) .031(6) Uani ? ? 1.00000 ? ?
C114 .2278(4) 1.0807(4) .5330(4) .030(5) Uani ? ? 1.00000 ? ?
C115 .1968(4) 1.0982(4) .4416(4) .027(5) Uani ? ? 1.00000 ? ?
C116 .2093(4) 1.0107(4) .4099(3) .025(5) Uani ? ? 1.00000 ? ?
C121 .2372(4) .7107(4) .5155(3) .022(4) Uani ? ? 1.00000 ? ?
C122 .3052(5) .5975(5) .5532(4) .040(6) Uani ? ? 1.00000 ? ?
C123 .2765(5) .5395(4) .6277(4) .045(6) Uani ? ? 1.00000 ? ?
C124 .1803(5) .5932(4) .6640(4) .034(6) Uani ? ? 1.00000 ? ?
C125 .1116(4) .7040(5) .6257(4) .032(5) Uani ? ? 1.00000 ? ?
C126 .1397(4) .7619(4) .5522(3) .028(5) Uani ? ? 1.00000 ? ?
C110 .4243(4) .7076(4) .4309(3) .024(4) Uani ? ? 1.00000 ? ?
C120 .4664(4) .7661(4) .3560(3) .023(4) Uani ? ? 1.00000 ? ?
P2 .37765(9) .82287(10) .24552(8) .0196(11) Uani ? ? 1.00000 ? ?
C211 .3834(4) .9499(4) .1943(3) .023(4) Uani ? ? 1.00000 ? ?
C212 .3739(4) 1.0188(4) .2490(4) .029(5) Uani ? ? 1.00000 ? ?
C213 .3742(5) 1.1175(5) .2106(4) .037(6) Uani ? ? 1.00000 ? ?
C214 .3846(5) 1.1482(4) .1175(4) .037(6) Uani ? ? 1.00000 ? ?
C215 .3935(4) 1.0811(4) .0626(4) .031(5) Uani ? ? 1.00000 ? ?
C216 .3930(4) .9827(4) .1004(3) .027(5) Uani ? ? 1.00000 ? ?
C221 .4606(4) .7362(4) .1715(3) .022(4) Uani ? ? 1.00000 ? ?
C222 .4151(4) .6951(4) .1219(3) .026(5) Uani ? ? 1.00000 ? ?
C223 .4746(4) .6356(4) .0610(4) .033(6) Uani ? ? 1.00000 ? ?
C224 .5801(5) .6145(4) .0511(4) .036(6) Uani ? ? 1.00000 ? ?
C225 .6268(4) .6534(4) .1019(4) .032(5) Uani ? ? 1.00000 ? ?
C226 .5685(4) .7134(4) .1610(3) .024(5) Uani ? ? 1.00000 ? ?
C1 .2790(4) .6733(4) .3023(3) .022(4) Uani ? ? 1.00000 ? ?
C2 .3119(4) .5732(4) .3253(3) .025(5) Uani ? ? 1.00000 ? ?
C3 .3444(4) .4646(4) .3560(3) .025(4) Uani ? ? 1.00000 ? ?
C4 .3726(4) .3666(4) .3855(3) .025(5) Uani ? ? 1.00000 ? ?
C5 .4064(4) .2581(4) .4180(3) .026(5) Uani ? ? 1.00000 ? ?
C6 .4400(4) .1598(4) .4496(4) .028(5) Uani ? ? 1.00000 ? ?
C7 .4809(4) .0497(4) .4849(4) .028(5) Uani ? ? 1.00000 ? ?
C101 .0406(4) .8692(4) .2502(3) .024(4) Uani ? ? 1.00000 ? ?
C1011 -.0075(4) .8043(4) .3074(4) .032(5) Uani ? ? 1.00000 ? ?
C102 .0355(4) .9656(4) .2638(3) .024(4) Uani ? ? 1.00000 ? ?
C1021 -.0240(4) 1.0212(4) .3360(4) .031(5) Uani ? ? 1.00000 ? ?
C103 .0831(4) 1.0073(4) .1908(3) .024(4) Uani ? ? 1.00000 ? ?
C1031 .0811(4) 1.1152(4) .1691(4) .033(5) Uani ? ? 1.00000 ? ?
C104 .1181(4) .9343(4) .1307(3) .022(4) Uani ? ? 1.00000 ? ?
C1041 .1577(4) .9575(4) .0387(4) .033(5) Uani ? ? 1.00000 ? ?
C105 .0896(4) .8517(4) .1667(3) .026(5) Uani ? ? 1.00000 ? ?
C1051 .1011(4) .7654(4) .1223(4) .034(5) Uani ? ? 1.00000 ? ?
C011 -.2099(6) .8054(6) .1386(4) .051(7) Uani ? ? 1.00000 ? ?
C012 -.1516(5) .7006(5) .1966(5) .044(6) Uani ? ? 1.00000 ? ?
C013 -.1760(5) .6762(5) .2852(4) .042(6) Uani ? ? 1.00000 ? ?
C014 -.2603(5) .7586(6) .3176(5) .048(7) Uani ? ? 1.00000 ? ?
C015 -.3180(5) .8636(5) .2598(5) .051(7) Uani ? ? 1.00000 ? ?
C016 -.2925(5) .8866(5) .1701(5) .053(7) Uani ? ? 1.00000 ? ?
C021 .0744(6) .4080(6) .2373(5) .064(9) Uani ? ? 1.00000 ? ?
C022 .1458(6) .4485(7) .2252(5) .067(9) Uani ? ? 1.00000 ? ?
C023 .1873(6) .4635(7) .1451(7) .074(10) Uani ? ? 1.00000 ? ?
C024 .1597(9) .4351(9) .0721(7) .103(15) Uani ? ? 1.00000 ? ?
C025 .0930(8) .3870(8) .0869(7) .088(13) Uani ? ? 1.00000 ? ?
C026 .0513(7) .3769(6) .1677(6) .070(10) Uani ? ? 1.00000 ? ?
C031 .0951(5) .4292(5) .4694(4) .042(6) Uani ? ? 1.00000 ? ?
C032 .0786(5) .5298(5) .4741(4) .038(6) Uani ? ? 1.00000 ? ?
C033 .0160(5) .3996(5) .4959(4) .040(6) Uani ? ? 1.00000 ? ?
C041 .408(3) .787(3) -.1827(12) .07(3) Uani ? ? .50000 ? ?
C042 .4432(11) .689(3) -.2069(13) .08(3) Uani ? ? .50000 ? ?
C043 .376(3) .6412(12) -.1995(13) .06(2) Uani ? ? .50000 ? ?
C044 .274(3) .692(3) -.1680(12) .06(2) Uani ? ? .50000 ? ?
C045 .2378(11) .791(3) -.1438(13) .045(18) Uani ? ? .50000 ? ?
C046 .305(3) .8381(12) -.1512(13) .06(3) Uani ? ? .50000 ? ?
H041 .454(4) .817(5) -.1878(17) .07900 Uiso ? ? .50000 ? ?
H042 .5124(14) .652(5) -.2287(18) .08900 Uiso ? ? .50000 ? ?
H043 .399(5) .5735(15) -.216(2) .07900 Uiso ? ? .50000 ? ?
H044 .227(5) .660(5) -.1629(17) .08100 Uiso ? ? .50000 ? ?
H045 .1681(13) .825(5) -.1223(18) .05800 Uiso ? ? .50000 ? ?
H046 .282(5) .9035(15) -.135(2) .07600 Uiso ? ? .50000 ? ?
C041' .387(3) .813(2) -.1739(12) .039(15) Uani ? ? .50000 ? ?
C042' .4617(13) .717(3) -.1980(11) .042(17) Uani ? ? .50000 ? ?
C043' .432(2) .6394(14) -.2040(13) .041(18) Uani ? ? .50000 ? ?
C044' .327(3) .657(2) -.1859(12) .05(2) Uani ? ? .50000 ? ?
C045' .2524(13) .753(3) -.1618(11) .05(2) Uani ? ? .50000 ? ?
C046' .282(2) .8303(14) -.1557(13) .041(17) Uani ? ? .50000 ? ?
H041' .407(6) .865(4) -.1698(17) .05900 Uiso ? ? .50000 ? ?
H042' .533(2) .705(6) -.2102(16) .05900 Uiso ? ? .50000 ? ?
H043' .483(4) .575(2) -.220(2) .05900 Uiso ? ? .50000 ? ?
H044' .307(6) .604(4) -.1900(17) .05900 Uiso ? ? .50000 ? ?
H045' .181(2) .765(6) -.1495(16) .05900 Uiso ? ? .50000 ? ?
H046' .231(4) .895(2) -.139(2) .05900 Uiso ? ? .50000 ? ?
H112 .31934 .81523 .60227 .03200 Uiso ? ? 1.00000 ? ?
H113 .29661 .96359 .65501 .04000 Uiso ? ? 1.00000 ? ?
H114 .21785 1.14037 .55591 .03700 Uiso ? ? 1.00000 ? ?
H115 .16686 1.17064 .40002 .03500 Uiso ? ? 1.00000 ? ?
H116 .18521 1.02333 .34706 .03300 Uiso ? ? 1.00000 ? ?
H122 .37341 .55901 .52809 .05100 Uiso ? ? 1.00000 ? ?
H123 .32490 .46126 .65397 .05500 Uiso ? ? 1.00000 ? ?
H124 .15943 .55481 .71596 .04200 Uiso ? ? 1.00000 ? ?
H125 .04338 .74099 .65040 .03900 Uiso ? ? 1.00000 ? ?
H126 .09049 .83921 .52699 .03500 Uiso ? ? 1.00000 ? ?
H110a .45457 .69795 .49086 .03000 Uiso ? ? 1.00000 ? ?
H110b .44396 .63699 .42370 .03000 Uiso ? ? 1.00000 ? ?
H120a .53926 .71679 .34754 .02900 Uiso ? ? 1.00000 ? ?
H120b .46625 .82589 .37381 .02900 Uiso ? ? 1.00000 ? ?
H212 .36776 .99686 .31421 .03600 Uiso ? ? 1.00000 ? ?
H213 .36675 1.16448 .24930 .04800 Uiso ? ? 1.00000 ? ?
H214 .38496 1.21621 .09090 .04500 Uiso ? ? 1.00000 ? ?
H215 .39921 1.10265 -.00318 .03800 Uiso ? ? 1.00000 ? ?
H216 .40018 .93625 .06134 .03500 Uiso ? ? 1.00000 ? ?
H222 .34285 .70751 .13045 .03400 Uiso ? ? 1.00000 ? ?
H223 .44103 .61054 .02520 .04200 Uiso ? ? 1.00000 ? ?
H224 .62196 .57218 .01006 .04300 Uiso ? ? 1.00000 ? ?
H225 .70088 .63782 .09495 .04000 Uiso ? ? 1.00000 ? ?
H226 .60066 .74029 .19599 .03200 Uiso ? ? 1.00000 ? ?
H1011a -.08095 .83132 .28475 .04900 Uiso ? ? 1.00000 ? ?
H1011b -.00590 .80599 .37077 .04900 Uiso ? ? 1.00000 ? ?
H1011c .03297 .72909 .30613 .04900 Uiso ? ? 1.00000 ? ?
H1021a .01264 1.05343 .35729 .04700 Uiso ? ? 1.00000 ? ?
H1021b -.02811 .96906 .38780 .04700 Uiso ? ? 1.00000 ? ?
H1021c -.09567 1.07747 .31106 .04700 Uiso ? ? 1.00000 ? ?
H1031a .02667 1.16640 .11895 .05100 Uiso ? ? 1.00000 ? ?
H1031b .15010 1.10576 .15261 .05100 Uiso ? ? 1.00000 ? ?
H1031c .06379 1.14406 .22173 .05100 Uiso ? ? 1.00000 ? ?
H1041a .09962 1.01512 -.00470 .05000 Uiso ? ? 1.00000 ? ?
H1041b .19050 .89266 .01703 .05000 Uiso ? ? 1.00000 ? ?
H1041c .21222 .97784 .04451 .05000 Uiso ? ? 1.00000 ? ?
H1051a .03066 .78347 .09871 .05200 Uiso ? ? 1.00000 ? ?
H1051b .13218 .69597 .16793 .05200 Uiso ? ? 1.00000 ? ?
H1051c .14776 .76025 .07421 .05200 Uiso ? ? 1.00000 ? ?
H011 -.19053 .82128 .07617 .06500 Uiso ? ? 1.00000 ? ?
H012 -.09364 .64276 .17354 .05400 Uiso ? ? 1.00000 ? ?
H013 -.13311 .60172 .32469 .05400 Uiso ? ? 1.00000 ? ?
H014 -.27761 .74164 .38111 .06200 Uiso ? ? 1.00000 ? ?
H015 -.37599 .92196 .28212 .06300 Uiso ? ? 1.00000 ? ?
H016 -.33361 .95887 .13096 .06900 Uiso ? ? 1.00000 ? ?
H021 .04248 .40071 .29526 .07800 Uiso ? ? 1.00000 ? ?
H022 .16535 .46676 .27631 .08400 Uiso ? ? 1.00000 ? ?
H023 .23804 .49186 .13922 .08700 Uiso ? ? 1.00000 ? ?
H024 .18447 .45245 .01208 .12600 Uiso ? ? 1.00000 ? ?
H025 .07698 .36110 .03853 .10800 Uiso ? ? 1.00000 ? ?
H026 .00045 .34944 .17597 .08500 Uiso ? ? 1.00000 ? ?
H031 .16100 .38000 .44870 .05300 Uiso ? ? 1.00000 ? ?
H032 .13336 .55135 .45673 .04800 Uiso ? ? 1.00000 ? ?
H033 .02898 .32794 .49522 .05100 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ru .0146(2) .0129(2) .0279(2) -.01103(14) -.00001(13) -.00385(14)
P1 .0185(6) .0163(6) .0278(6) -.0117(5) .0012(5) -.0049(5)
C111 .018(2) .024(2) .032(2) -.015(2) .0051(19) -.011(2)
C112 .027(3) .029(3) .032(3) -.021(2) .005(2) -.006(2)
C113 .035(3) .044(3) .037(3) -.031(3) .010(2) -.022(3)
C114 .027(3) .030(3) .047(3) -.022(2) .008(2) -.019(2)
C115 .023(2) .018(2) .046(3) -.014(2) -.002(2) -.009(2)
C116 .024(2) .025(3) .035(3) -.018(2) .002(2) -.010(2)
C121 .021(2) .022(2) .028(2) -.016(2) .0033(19) -.007(2)
C122 .037(3) .029(3) .046(3) -.013(2) .014(3) -.006(3)
C123 .053(4) .023(3) .047(3) -.015(3) .008(3) .002(3)
C124 .043(3) .033(3) .036(3) -.029(3) .007(2) -.004(2)
C125 .032(3) .039(3) .039(3) -.027(2) .011(2) -.014(2)
C126 .029(3) .020(2) .035(3) -.015(2) -.002(2) -.002(2)
C110 .020(2) .019(2) .028(2) -.007(2) -.0033(19) -.005(2)
C120 .019(2) .029(3) .028(2) -.016(2) .0019(19) -.009(2)
P2 .0175(6) .0185(6) .0279(6) -.0128(5) .0018(5) -.0060(5)
C211 .016(2) .024(2) .033(3) -.014(2) .0034(19) -.008(2)
C212 .029(3) .029(3) .038(3) -.022(2) .008(2) -.010(2)
C213 .042(3) .032(3) .048(3) -.027(3) .006(3) -.013(3)
C214 .040(3) .026(3) .052(3) -.025(3) .002(3) -.005(3)
C215 .030(3) .031(3) .038(3) -.022(2) -.001(2) -.002(2)
C216 .020(2) .029(3) .034(3) -.014(2) -.000(2) -.007(2)
C221 .021(2) .021(2) .027(2) -.012(2) .0032(18) -.006(2)
C222 .024(2) .024(3) .036(3) -.015(2) .003(2) -.010(2)
C223 .038(3) .034(3) .042(3) -.026(3) .005(2) -.014(2)
C224 .043(3) .029(3) .041(3) -.021(3) .015(2) -.017(2)
C225 .028(3) .034(3) .040(3) -.019(2) .009(2) -.010(2)
C226 .022(2) .026(3) .031(3) -.017(2) .004(2) -.008(2)
C1 .017(2) .024(3) .029(2) -.014(2) .0013(18) -.006(2)
C2 .024(2) .019(2) .034(3) -.013(2) -.002(2) -.007(2)
C3 .019(2) .019(2) .037(3) -.010(2) -.004(2) -.004(2)
C4 .022(2) .020(2) .038(3) -.014(2) -.002(2) -.005(2)
C5 .022(2) .022(3) .040(3) -.015(2) -.000(2) -.006(2)
C6 .018(2) .020(3) .048(3) -.013(2) -.001(2) -.006(2)
C7 .019(2) .021(2) .046(3) -.012(2) -.003(2) -.006(2)
C101 .020(2) .020(2) .033(3) -.012(2) -.004(2) -.000(2)
C1011 .029(3) .032(3) .044(3) -.025(2) .002(2) -.004(2)
C102 .017(2) .020(2) .035(3) -.010(2) -.005(2) -.004(2)
C1021 .019(2) .031(3) .045(3) -.012(2) .004(2) -.015(2)
C103 .016(2) .018(2) .037(3) -.0103(19) -.003(2) -.002(2)
C1031 .032(3) .021(3) .047(3) -.018(2) -.003(2) -.000(2)
C104 .020(2) .015(2) .028(2) -.0093(19) -.0058(19) .0032(19)
C1041 .026(3) .036(3) .037(3) -.017(2) -.001(2) -.006(2)
C105 .016(2) .023(2) .038(3) -.011(2) -.009(2) -.004(2)
C1051 .032(3) .032(3) .044(3) -.019(2) -.004(2) -.014(2)
C011 .055(4) .055(4) .052(4) -.041(4) -.013(3) .002(3)
C012 .032(3) .039(3) .065(4) -.022(3) -.011(3) -.011(3)
C013 .043(3) .041(3) .055(4) -.032(3) -.008(3) -.008(3)
C014 .045(4) .060(4) .064(4) -.041(3) -.002(3) -.022(3)
C015 .033(3) .046(4) .088(5) -.025(3) -.011(3) -.025(4)
C016 .051(4) .034(3) .076(5) -.027(3) -.027(4) -.002(3)
C021 .070(5) .062(5) .067(5) -.045(4) -.007(4) -.001(4)
C022 .049(4) .087(6) .072(5) -.041(4) -.005(4) -.016(4)
C023 .042(4) .069(5) .123(7) -.032(4) .031(4) -.040(5)
C024 .109(8) .116(9) .105(8) -.059(7) .064(6) -.065(7)
C025 .087(6) .098(7) .113(8) -.055(6) .027(6) -.067(6)
C026 .076(5) .053(5) .099(6) -.041(4) .018(5) -.033(4)
C031 .043(3) .043(3) .041(3) -.022(3) .006(3) -.012(3)
C032 .040(3) .050(4) .037(3) -.034(3) .002(2) -.004(3)
C033 .052(4) .033(3) .043(3) -.029(3) -.003(3) -.005(3)
C041 .070(17) .10(2) .051(13) -.059(18) -.003(14) -.011(16)
C042 .057(12) .073(19) .048(12) -.011(12) .004(9) .018(13)
C043 .07(2) .044(10) .064(11) -.028(12) .026(14) -.013(8)
C044 .082(17) .045(12) .056(10) -.025(12) -.005(11) -.025(10)
C045 .047(9) .040(11) .049(9) -.022(8) -.016(7) -.013(8)
C046 .09(2) .084(15) .047(11) -.079(16) .005(13) -.010(10)
C041' .037(9) .029(7) .042(10) -.014(6) .014(7) -.002(7)
C042' .067(11) .029(8) .051(9) -.034(8) .019(8) -.025(7)
C043' .052(11) .042(9) .043(8) -.040(8) .002(8) .004(7)
C044' .043(14) .048(11) .051(12) -.031(10) .000(10) -.002(9)
C045' .043(9) .057(17) .058(12) -.027(10) -.003(7) -.008(11)
C046' .024(7) .049(11) .047(9) -.015(8) -.009(7) -.011(9)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Ru P1 . . 2.2823(14) ?
Ru P2 . . 2.2897(15) ?
Ru C1 . . 1.958(5) ?
Ru C101 . . 2.231(5) ?
Ru C102 . . 2.267(4) ?
Ru C103 . . 2.286(4) ?
Ru C104 . . 2.255(4) ?
Ru C105 . . 2.249(6) ?
P1 C111 . . 1.829(6) ?
P1 C121 . . 1.839(5) ?
P1 C110 . . 1.836(4) ?
C111 C112 . . 1.395(7) ?
C111 C116 . . 1.397(6) ?
C112 C113 . . 1.389(10) ?
C112 H112 . . .962 ?
C113 C114 . . 1.379(7) ?
C113 H113 . . .956 ?
C114 C115 . . 1.381(8) ?
C114 H114 . . .954 ?
C115 C116 . . 1.392(9) ?
C115 H115 . . .959 ?
C116 H116 . . .958 ?
C121 C122 . . 1.398(6) ?
C121 C126 . . 1.382(7) ?
C122 C123 . . 1.396(9) ?
C122 H122 . . .969 ?
C123 C124 . . 1.371(8) ?
C123 H123 . . .969 ?
C124 C125 . . 1.375(7) ?
C124 H124 . . .965 ?
C125 C126 . . 1.380(8) ?
C125 H125 . . .963 ?
C126 H126 . . .960 ?
C110 C120 . . 1.517(8) ?
C110 H110a . . .959 ?
C110 H110b . . .952 ?
C120 P2 . . 1.859(5) ?
C120 H120a . . .951 ?
C120 H120b . . .965 ?
P2 C211 . . 1.841(6) ?
P2 C221 . . 1.835(5) ?
C211 C212 . . 1.400(9) ?
C211 C216 . . 1.398(7) ?
C212 C213 . . 1.398(9) ?
C212 H212 . . .968 ?
C213 C214 . . 1.384(8) ?
C213 H213 . . .968 ?
C214 C215 . . 1.384(10) ?
C214 H214 . . .965 ?
C215 C216 . . 1.393(9) ?
C215 H215 . . .973 ?
C216 H216 . . .967 ?
C221 C222 . . 1.395(9) ?
C221 C226 . . 1.406(7) ?
C222 C223 . . 1.388(8) ?
C222 H222 . . .956 ?
C223 C224 . . 1.378(9) ?
C223 H223 . . .963 ?
C224 C225 . . 1.395(11) ?
C224 H224 . . .959 ?
C225 C226 . . 1.365(8) ?
C225 H225 . . .964 ?
C226 H226 . . .961 ?
C1 C2 . . 1.236(7) ?
C2 C3 . . 1.353(7) ?
C3 C4 . . 1.226(7) ?
C4 C5 . . 1.350(7) ?
C5 C6 . . 1.218(7) ?
C6 C7 . . 1.357(7) ?
C7 C7 . '2 656' 1.222(7) ?
C101 C1011 . . 1.500(9) ?
C101 C102 . . 1.426(9) ?
C101 C105 . . 1.434(7) ?
C1011 H1011a . . .951 ?
C1011 H1011b . . .961 ?
C1011 H1011c . . .956 ?
C102 C1021 . . 1.500(8) ?
C102 C103 . . 1.425(7) ?
C1021 H1021a . . .953 ?
C1021 H1021b . . .960 ?
C1021 H1021c . . .946 ?
C103 C1031 . . 1.495(9) ?
C103 C104 . . 1.454(8) ?
C1031 H1031a . . .954 ?
C1031 H1031b . . .949 ?
C1031 H1031c . . .957 ?
C104 C1041 . . 1.497(7) ?
C104 C105 . . 1.415(8) ?
C1041 H1041a . . .942 ?
C1041 H1041b . . .958 ?
C1041 H1041c . . .961 ?
C105 C1051 . . 1.498(9) ?
C1051 H1051a . . .951 ?
C1051 H1051b . . .956 ?
C1051 H1051c . . .954 ?
C011 C012 . . 1.377(8) ?
C011 C016 . . 1.368(9) ?
C011 H011 . . .973 ?
C012 C013 . . 1.367(9) ?
C012 H012 . . .974 ?
C013 C014 . . 1.394(9) ?
C013 H013 . . .972 ?
C014 C015 . . 1.378(8) ?
C014 H014 . . .979 ?
C015 C016 . . 1.386(11) ?
C015 H015 . . .972 ?
C016 H016 . . .947 ?
C021 C022 . . 1.377(15) ?
C021 C026 . . 1.345(15) ?
C021 H021 . . .974 ?
C022 C023 . . 1.337(13) ?
C022 H022 . . .961 ?
C023 C024 . . 1.394(18) ?
C023 H023 . . .974 ?
C024 C025 . . 1.40(2) ?
C024 H024 . . .975 ?
C025 C026 . . 1.338(15) ?
C025 H025 . . .976 ?
C026 H026 . . .966 ?
C031 C032 . . 1.375(11) ?
C031 C033 . . 1.391(11) ?
C031 H031 . . .957 ?
C032 H032 . . .969 ?
C032 C033 . '2 566' 1.376(8) ?
C033 H033 . . .962 ?
C041 C042 . . 1.40(6) ?
C041 C046 . . 1.40(5) ?
C041 H041 . . .93 ?
C042 C043 . . 1.40(6) ?
C042 H042 . . .95 ?
C043 C044 . . 1.40(5) ?
C043 H043 . . .97 ?
C044 C045 . . 1.40(6) ?
C044 H044 . . .97 ?
C045 C046 . . 1.40(6) ?
C045 H045 . . .95 ?
C046 H046 . . .93 ?
C041' C042' . . 1.40(5) ?
C041' C046' . . 1.40(6) ?
C041' H041' . . .95 ?
C042' C043' . . 1.40(6) ?
C042' H042' . . .95(4) ?
C043' C044' . . 1.40(6) ?
C043' H043' . . .95 ?
C044' C045' . . 1.40(5) ?
C044' H044' . . .95 ?
C045' C046' . . 1.40(6) ?
C045' H045' . . .95 ?
C046' H046' . . .95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
P1 Ru P2 . . . 82.49(5) ?
P1 Ru C1 . . . 80.79(15) ?
P1 Ru C101 . . . 114.20(13) ?
P1 Ru C102 . . . 102.73(13) ?
P1 Ru C103 . . . 122.53(14) ?
P1 Ru C104 . . . 159.83(14) ?
P1 Ru C105 . . . 149.44(14) ?
P2 Ru C1 . . . 91.09(16) ?
P2 Ru C101 . . . 162.68(12) ?
P2 Ru C102 . . . 138.36(16) ?
P2 Ru C103 . . . 106.20(15) ?
P2 Ru C104 . . . 100.82(14) ?
P2 Ru C105 . . . 127.17(14) ?
C1 Ru C101 . . . 96.0(2) ?
C1 Ru C102 . . . 130.5(2) ?
C1 Ru C103 . . . 152.0(2) ?
C1 Ru C104 . . . 118.8(2) ?
C1 Ru C105 . . . 90.4(2) ?
C101 Ru C102 . . . 36.9(2) ?
C101 Ru C103 . . . 61.7(2) ?
C101 Ru C104 . . . 61.94(18) ?
C101 Ru C105 . . . 37.34(18) ?
C102 Ru C103 . . . 36.48(18) ?
C102 Ru C104 . . . 61.62(17) ?
C102 Ru C105 . . . 61.6(2) ?
C103 Ru C104 . . . 37.35(19) ?
C103 Ru C105 . . . 61.6(2) ?
C104 Ru C105 . . . 36.6(2) ?
Ru P1 C111 . . . 118.41(14) ?
Ru P1 C121 . . . 121.7(2) ?
Ru P1 C110 . . . 107.05(16) ?
C111 P1 C121 . . . 101.2(2) ?
C111 P1 C110 . . . 103.1(3) ?
C121 P1 C110 . . . 103.1(2) ?
P1 C111 C112 . . . 123.0(4) ?
P1 C111 C116 . . . 118.7(4) ?
C112 C111 C116 . . . 118.2(5) ?
C111 C112 C113 . . . 120.5(4) ?
C111 C112 H112 . . . 119.4 ?
C113 C112 H112 . . . 120.1 ?
C112 C113 C114 . . . 120.6(5) ?
C112 C113 H113 . . . 119.6 ?
C114 C113 H113 . . . 119.8 ?
C113 C114 C115 . . . 119.8(6) ?
C113 C114 H114 . . . 119.5 ?
C115 C114 H114 . . . 120.6 ?
C114 C115 C116 . . . 119.9(4) ?
C114 C115 H115 . . . 120.0 ?
C116 C115 H115 . . . 120.2 ?
C111 C116 C115 . . . 121.0(5) ?
C111 C116 H116 . . . 119.1 ?
C115 C116 H116 . . . 120.0 ?
P1 C121 C122 . . . 122.1(4) ?
P1 C121 C126 . . . 120.0(3) ?
C122 C121 C126 . . . 118.0(5) ?
C121 C122 C123 . . . 120.6(5) ?
C121 C122 H122 . . . 119.9 ?
C123 C122 H122 . . . 119.5 ?
C122 C123 C124 . . . 120.0(5) ?
C122 C123 H123 . . . 119.9 ?
C124 C123 H123 . . . 120.1 ?
C123 C124 C125 . . . 119.7(6) ?
C123 C124 H124 . . . 121.3 ?
C125 C124 H124 . . . 119.0 ?
C124 C125 C126 . . . 120.5(5) ?
C124 C125 H125 . . . 119.4 ?
C126 C125 H125 . . . 120.0 ?
C121 C126 C125 . . . 121.1(4) ?
C121 C126 H126 . . . 120.0 ?
C125 C126 H126 . . . 118.9 ?
P1 C110 C120 . . . 108.4(3) ?
P1 C110 H110a . . . 109.4 ?
P1 C110 H110b . . . 109.8 ?
C120 C110 H110a . . . 110.6 ?
C120 C110 H110b . . . 110.2 ?
H110a C110 H110b . . . 108.5 ?
C110 C120 P2 . . . 110.1(4) ?
C110 C120 H120a . . . 110.4 ?
C110 C120 H120b . . . 109.6 ?
P2 C120 H120a . . . 109.7 ?
P2 C120 H120b . . . 108.9 ?
H120a C120 H120b . . . 108.1 ?
Ru P2 C120 . . . 110.88(18) ?
Ru P2 C211 . . . 119.35(14) ?
Ru P2 C221 . . . 117.0(2) ?
C120 P2 C211 . . . 101.7(3) ?
C120 P2 C221 . . . 104.7(2) ?
C211 P2 C221 . . . 101.1(2) ?
P2 C211 C212 . . . 120.1(4) ?
P2 C211 C216 . . . 121.7(5) ?
C212 C211 C216 . . . 118.1(5) ?
C211 C212 C213 . . . 120.9(5) ?
C211 C212 H212 . . . 119.0 ?
C213 C212 H212 . . . 120.1 ?
C212 C213 C214 . . . 120.2(6) ?
C212 C213 H213 . . . 119.7 ?
C214 C213 H213 . . . 120.1 ?
C213 C214 C215 . . . 119.5(6) ?
C213 C214 H214 . . . 120.3 ?
C215 C214 H214 . . . 120.2 ?
C214 C215 C216 . . . 120.6(5) ?
C214 C215 H215 . . . 120.2 ?
C216 C215 H215 . . . 119.1 ?
C211 C216 C215 . . . 120.7(6) ?
C211 C216 H216 . . . 119.6 ?
C215 C216 H216 . . . 119.7 ?
P2 C221 C222 . . . 119.8(4) ?
P2 C221 C226 . . . 121.2(5) ?
C222 C221 C226 . . . 119.0(5) ?
C221 C222 C223 . . . 120.4(5) ?
C221 C222 H222 . . . 119.7 ?
C223 C222 H222 . . . 119.9 ?
C222 C223 C224 . . . 119.9(7) ?
C222 C223 H223 . . . 119.5 ?
C224 C223 H223 . . . 120.6 ?
C223 C224 C225 . . . 120.0(5) ?
C223 C224 H224 . . . 120.2 ?
C225 C224 H224 . . . 119.8 ?
C224 C225 C226 . . . 120.6(6) ?
C224 C225 H225 . . . 119.5 ?
C226 C225 H225 . . . 119.9 ?
C221 C226 C225 . . . 120.1(6) ?
C221 C226 H226 . . . 119.2 ?
C225 C226 H226 . . . 120.6 ?
Ru C1 C2 . . . 173.8(5) ?
C1 C2 C3 . . . 176.0(5) ?
C2 C3 C4 . . . 178.5(6) ?
C3 C4 C5 . . . 178.5(6) ?
C4 C5 C6 . . . 177.5(7) ?
C5 C6 C7 . . . 178.1(6) ?
C6 C7 C7 . . '2 656' 178.7(6) ?
Ru C101 C1011 . . . 125.6(3) ?
Ru C101 C102 . . . 72.9(3) ?
Ru C101 C105 . . . 72.0(3) ?
C1011 C101 C102 . . . 126.1(5) ?
C1011 C101 C105 . . . 125.8(6) ?
C102 C101 C105 . . . 107.9(5) ?
C101 C1011 H1011a . . . 111.8 ?
C101 C1011 H1011b . . . 111.3 ?
C101 C1011 H1011c . . . 110.2 ?
H1011a C1011 H1011b . . . 108.5 ?
H1011a C1011 H1011c . . . 107.0 ?
H1011b C1011 H1011c . . . 107.8 ?
Ru C102 C101 . . . 70.2(2) ?
Ru C102 C1021 . . . 129.5(3) ?
Ru C102 C103 . . . 72.5(2) ?
C101 C102 C1021 . . . 124.7(5) ?
C101 C102 C103 . . . 108.7(5) ?
C1021 C102 C103 . . . 126.2(5) ?
C102 C1021 H1021a . . . 110.5 ?
C102 C1021 H1021b . . . 110.5 ?
C102 C1021 H1021c . . . 110.1 ?
H1021a C1021 H1021b . . . 108.4 ?
H1021a C1021 H1021c . . . 108.4 ?
H1021b C1021 H1021c . . . 108.8 ?
Ru C103 C102 . . . 71.0(2) ?
Ru C103 C1031 . . . 131.7(4) ?
Ru C103 C104 . . . 70.2(2) ?
C102 C103 C1031 . . . 127.2(5) ?
C102 C103 C104 . . . 107.1(5) ?
C1031 C103 C104 . . . 125.0(5) ?
C103 C1031 H1031a . . . 109.6 ?
C103 C1031 H1031b . . . 110.0 ?
C103 C1031 H1031c . . . 109.9 ?
H1031a C1031 H1031b . . . 109.2 ?
H1031a C1031 H1031c . . . 108.7 ?
H1031b C1031 H1031c . . . 109.5 ?
Ru C104 C103 . . . 72.5(2) ?
Ru C104 C1041 . . . 130.3(3) ?
Ru C104 C105 . . . 71.4(3) ?
C103 C104 C1041 . . . 124.1(5) ?
C103 C104 C105 . . . 108.1(4) ?
C1041 C104 C105 . . . 126.9(5) ?
C104 C1041 H1041a . . . 110.6 ?
C104 C1041 H1041b . . . 110.0 ?
C104 C1041 H1041c . . . 109.6 ?
H1041a C1041 H1041b . . . 109.4 ?
H1041a C1041 H1041c . . . 109.2 ?
H1041b C1041 H1041c . . . 108.0 ?
Ru C105 C101 . . . 70.7(3) ?
Ru C105 C104 . . . 71.9(3) ?
Ru C105 C1051 . . . 126.4(3) ?
C101 C105 C104 . . . 108.2(5) ?
C101 C105 C1051 . . . 125.4(5) ?
C104 C105 C1051 . . . 126.2(5) ?
C105 C1051 H1051a . . . 108.9 ?
C105 C1051 H1051b . . . 108.8 ?
C105 C1051 H1051c . . . 110.4 ?
H1051a C1051 H1051b . . . 108.9 ?
H1051a C1051 H1051c . . . 110.8 ?
H1051b C1051 H1051c . . . 109.0 ?
C012 C011 C016 . . . 119.8(6) ?
C012 C011 H011 . . . 119.6 ?
C016 C011 H011 . . . 120.7 ?
C011 C012 C013 . . . 120.8(6) ?
C011 C012 H012 . . . 119.4 ?
C013 C012 H012 . . . 119.7 ?
C012 C013 C014 . . . 119.7(5) ?
C012 C013 H013 . . . 119.0 ?
C014 C013 H013 . . . 121.3 ?
C013 C014 C015 . . . 119.5(6) ?
C013 C014 H014 . . . 119.9 ?
C015 C014 H014 . . . 120.6 ?
C014 C015 C016 . . . 120.0(6) ?
C014 C015 H015 . . . 120.1 ?
C016 C015 H015 . . . 119.9 ?
C011 C016 C015 . . . 120.3(5) ?
C011 C016 H016 . . . 120.7 ?
C015 C016 H016 . . . 119.0 ?
C022 C021 C026 . . . 118.4(8) ?
C022 C021 H021 . . . 120.8 ?
C026 C021 H021 . . . 120.8 ?
C021 C022 C023 . . . 122.1(10) ?
C021 C022 H022 . . . 118.2 ?
C023 C022 H022 . . . 119.7 ?
C022 C023 C024 . . . 119.2(11) ?
C022 C023 H023 . . . 119.8 ?
C024 C023 H023 . . . 121.0 ?
C023 C024 C025 . . . 118.4(10) ?
C023 C024 H024 . . . 119.0 ?
C025 C024 H024 . . . 122.6 ?
C024 C025 C026 . . . 119.7(12) ?
C024 C025 H025 . . . 120.1 ?
C026 C025 H025 . . . 120.2 ?
C021 C026 C025 . . . 122.1(11) ?
C021 C026 H026 . . . 118.3 ?
C025 C026 H026 . . . 119.6 ?
C032 C031 C033 . . . 119.5(5) ?
C032 C031 H031 . . . 119.8 ?
C033 C031 H031 . . . 120.7 ?
C031 C032 H032 . . . 120.6 ?
C031 C032 C033 . . '2 566' 119.8(7) ?
H032 C032 C033 . . '2 566' 119.6 ?
C031 C033 H033 . . . 119.4 ?
C031 C033 C032 . . '2 566' 120.7(7) ?
H033 C033 C032 . . '2 566' 119.8 ?
C042 C041 C046 . . . 120(4) ?
C042 C041 H041 . . . 119 ?
C046 C041 H041 . . . 122(5) ?
C041 C042 C043 . . . 120(2) ?
C041 C042 H042 . . . 122(6) ?
C043 C042 H042 . . . 118(5) ?
C042 C043 C044 . . . 120(3) ?
C042 C043 H043 . . . 122(5) ?
C044 C043 H043 . . . 118(6) ?
C043 C044 C045 . . . 120(4) ?
C043 C044 H044 . . . 120(5) ?
C045 C044 H044 . . . 120(4) ?
C044 C045 C046 . . . 120(2) ?
C044 C045 H045 . . . 120(6) ?
C046 C045 H045 . . . 120(6) ?
C041 C046 C045 . . . 120(3) ?
C041 C046 H046 . . . 120(6) ?
C045 C046 H046 . . . 120(6) ?
C042' C041' C046' . . . 120(4) ?
C042' C041' H041' . . . 120(6) ?
C046' C041' H041' . . . 120(4) ?
C041' C042' C043' . . . 120(3) ?
C041' C042' H042' . . . 120(7) ?
C043' C042' H042' . . . 120(6) ?
C042' C043' C044' . . . 120(2) ?
C042' C043' H043' . . . 120(5) ?
C044' C043' H043' . . . 120(5) ?
C043' C044' C045' . . . 120(4) ?
C043' C044' H044' . . . 120(4) ?
C045' C044' H044' . . . 120(6) ?
C044' C045' C046' . . . 120(3) ?
C044' C045' H045' . . . 120(7) ?
C046' C045' H045' . . . 120(6) ?
C041' C046' C045' . . . 120(2) ?
C041' C046' H046' . . . 120(5) ?
C045' C046' H046' . . . 120(5) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag #<< enter YES for value to be published
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag #<< enter YES for value to be published
? ? ? ? ? ? ? ? ? ? ?

#--------------------------------------------------------------------------
#      Special items requested by author for inclusion in paper
#--------------------------------------------------------------------------

loop_
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_defn
? ?

#--------------------------------------------------------------------------
#       Items which are non-mandatory for Acta C submissions
#--------------------------------------------------------------------------

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?

_cell_special_details            
;      ?
;

_exptl_special_details           
;      ?
;

_diffrn_special_details          
;      ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             1036

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              17
_reflns_limit_k_min              -15
_reflns_limit_k_max              18
_reflns_limit_l_min              -18
_reflns_limit_l_max              18
_reflns_number_observed          ?
_reflns_d_resolution_high        .8
_reflns_d_resolution_low         14.439

_diffrn_reflns_av_sigmaI/netI    .097
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .088
_refine_ls_wR_factor_all         .086
_refine_ls_goodness_of_fit_all   .996
_refine_ls_shift/su_mean         .002

data_br986
_database_code_depnum_ccdc_archive 'CCDC 223664'

_audit_creation_method           Xtal3.6
_audit_creation_date             03-05-05
_audit_update_record             ?

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C80 H44 Co6 O14 P4'
_chemical_formula_moiety         'C80 H44 Co6 O14 P4'
_chemical_formula_weight         1706.71
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/n_1
_symmetry_space_group_name_Hall  -p_2yn

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z

_cell_length_a                   9.1700(10)
_cell_length_b                   19.914(3)
_cell_length_c                   20.221(3)
_cell_angle_alpha                90.00000
_cell_angle_beta                 97.901(3)
_cell_angle_gamma                90.00000
_cell_volume                     3657.5(9)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    5297
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.22
_cell_measurement_temperature    150(2)

_exptl_absorpt_coefficient_mu    1.482
_exptl_crystal_description       rhomb
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .1
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            dark

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .70
_exptl_absorpt_correction_T_max  1

_diffrn_reflns_number            36221
_reflns_number_total             7475
_reflns_Friedel_coverage         0
_reflns_number_gt                5206
_reflns_threshold_expression     'F    > 4.00 sig(F   )'

_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measured_fraction_theta_full 1.0
_diffrn_reflns_av_R_equivalents  .076
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .057
_refine_ls_wR_factor_ref         .067
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_number_reflns         5206
_refine_ls_number_parameters     469
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .005
_refine_diff_density_min         -.434
_refine_diff_density_max         .836

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 160 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 88 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Co ? 0 12 .299 .973 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 28 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 .59001(7) .33822(3) .10755(3) .0266(3) Uani ? ? 1.00000 ? ?
Co2 .62317(8) .22750(3) .16427(3) .0269(3) Uani ? ? 1.00000 ? ?
Co3 .41941(8) .24433(4) .07176(3) .0307(4) Uani ? ? 1.00000 ? ?
C11 .7225(6) .3300(3) .0497(3) .035(3) Uani ? ? 1.00000 ? ?
O11 .8030(4) .3250(2) .0123(2) .049(2) Uani ? ? 1.00000 ? ?
C12 .4865(6) .4073(3) .0734(3) .037(3) Uani ? ? 1.00000 ? ?
O12 .4212(5) .4529(2) .0494(2) .054(3) Uani ? ? 1.00000 ? ?
C21 .7675(6) .1985(3) .1197(3) .038(3) Uani ? ? 1.00000 ? ?
O21 .8554(5) .1796(2) .0895(2) .056(3) Uani ? ? 1.00000 ? ?
C22 .5590(6) .1523(3) .1987(3) .037(3) Uani ? ? 1.00000 ? ?
O22 .5135(5) .1048(2) .2198(2) .051(2) Uani ? ? 1.00000 ? ?
C31 .5128(7) .2195(3) .0026(3) .042(3) Uani ? ? 1.00000 ? ?
O31 .5742(5) .2050(2) -.0408(2) .062(3) Uani ? ? 1.00000 ? ?
C32 .2678(7) .2946(3) .0367(3) .046(3) Uani ? ? 1.00000 ? ?
O32 .1683(5) .3266(2) .0175(3) .067(3) Uani ? ? 1.00000 ? ?
C33 .3166(7) .1715(3) .0893(3) .047(3) Uani ? ? 1.00000 ? ?
O33 .2490(6) .1261(3) .1006(2) .072(3) Uani ? ? 1.00000 ? ?
P1 .73188(14) .39650(7) .18339(6) .0279(6) Uani ? ? 1.00000 ? ?
C111 .6548(6) .4502(2) .2420(3) .033(3) Uani ? ? 1.00000 ? ?
C112 .7477(6) .4820(3) .2931(3) .040(3) Uani ? ? 1.00000 ? ?
C113 .6930(8) .5214(3) .3394(3) .048(3) Uani ? ? 1.00000 ? ?
C114 .5435(9) .5303(3) .3352(4) .059(4) Uani ? ? 1.00000 ? ?
C115 .4497(7) .5019(3) .2844(4) .052(4) Uani ? ? 1.00000 ? ?
C116 .5057(7) .4613(3) .2376(3) .040(3) Uani ? ? 1.00000 ? ?
C121 .8562(6) .4533(3) .1482(3) .033(3) Uani ? ? 1.00000 ? ?
C122 .9861(7) .4315(3) .1270(3) .049(4) Uani ? ? 1.00000 ? ?
C123 1.0695(7) .4750(4) .0945(4) .065(5) Uani ? ? 1.00000 ? ?
C124 1.0221(8) .5403(4) .0821(3) .058(4) Uani ? ? 1.00000 ? ?
C125 .8966(9) .5620(3) .1031(4) .063(4) Uani ? ? 1.00000 ? ?
C126 .8129(7) .5190(3) .1355(3) .049(4) Uani ? ? 1.00000 ? ?
C0 .8544(6) .3397(2) .2364(3) .031(3) Uani ? ? 1.00000 ? ?
P2 .75673(15) .26392(7) .25584(7) .0290(7) Uani ? ? 1.00000 ? ?
C211 .6635(6) .2856(3) .3274(2) .033(3) Uani ? ? 1.00000 ? ?
C212 .7155(7) .3353(3) .3723(3) .043(3) Uani ? ? 1.00000 ? ?
C213 .6396(9) .3513(3) .4252(3) .056(4) Uani ? ? 1.00000 ? ?
C214 .5161(8) .3162(4) .4347(3) .057(4) Uani ? ? 1.00000 ? ?
C215 .4642(7) .2657(4) .3917(3) .054(4) Uani ? ? 1.00000 ? ?
C216 .5370(6) .2500(3) .3372(3) .039(3) Uani ? ? 1.00000 ? ?
C221 .9079(6) .2097(3) .2924(3) .035(3) Uani ? ? 1.00000 ? ?
C222 1.0288(7) .1987(3) .2581(3) .051(4) Uani ? ? 1.00000 ? ?
C223 1.1419(8) .1570(4) .2849(4) .064(4) Uani ? ? 1.00000 ? ?
C224 1.1342(9) .1245(4) .3437(4) .073(5) Uani ? ? 1.00000 ? ?
C225 1.0160(9) .1340(3) .3774(3) .064(4) Uani ? ? 1.00000 ? ?
C226 .9032(7) .1774(3) .3519(3) .049(4) Uani ? ? 1.00000 ? ?
C1 .4632(6) .2883(2) .1573(2) .028(2) Uani ? ? 1.00000 ? ?
C2 .3696(6) .3100(2) .2002(2) .029(3) Uani ? ? 1.00000 ? ?
C3 .2924(6) .3318(3) .2399(3) .032(3) Uani ? ? 1.00000 ? ?
C4 .2294(6) .3620(3) .2877(3) .035(3) Uani ? ? 1.00000 ? ?
C5 .1789(6) .3920(3) .3325(3) .039(3) Uani ? ? 1.00000 ? ?
C6 .1256(6) .4258(3) .3812(3) .039(3) Uani ? ? 1.00000 ? ?
C7 .0765(7) .4551(3) .4264(3) .043(3) Uani ? ? 1.00000 ? ?
C8 .0240(7) .4862(3) .4771(3) .050(4) Uani ? ? 1.00000 ? ?
H112 .85364 .47569 .29546 .05000 Uiso ? ? 1.00000 ? ?
H113 .75966 .54276 .37471 .06000 Uiso ? ? 1.00000 ? ?
H114 .50454 .55649 .36938 .07200 Uiso ? ? 1.00000 ? ?
H115 .34341 .50999 .28066 .06800 Uiso ? ? 1.00000 ? ?
H116 .43919 .44122 .20091 .05200 Uiso ? ? 1.00000 ? ?
H122 1.01617 .38489 .13522 .06200 Uiso ? ? 1.00000 ? ?
H123 1.15920 .45970 .07935 .08300 Uiso ? ? 1.00000 ? ?
H124 1.07667 .57102 .05857 .07300 Uiso ? ? 1.00000 ? ?
H125 .86333 .60815 .09535 .07500 Uiso ? ? 1.00000 ? ?
H126 .72233 .53478 .15040 .06200 Uiso ? ? 1.00000 ? ?
H0a .89204 .36271 .27692 .04000 Uiso ? ? 1.00000 ? ?
H0b .93608 .32813 .21383 .04000 Uiso ? ? 1.00000 ? ?
H212 .80603 .35859 .36676 .05400 Uiso ? ? 1.00000 ? ?
H213 .67304 .38747 .45521 .06800 Uiso ? ? 1.00000 ? ?
H214 .46492 .32803 .47203 .07200 Uiso ? ? 1.00000 ? ?
H215 .37745 .24046 .39892 .06600 Uiso ? ? 1.00000 ? ?
H216 .50019 .21490 .30649 .05100 Uiso ? ? 1.00000 ? ?
H222 1.03189 .21993 .21451 .06400 Uiso ? ? 1.00000 ? ?
H223 1.22840 .15141 .26207 .08300 Uiso ? ? 1.00000 ? ?
H224 1.21104 .09383 .36136 .09000 Uiso ? ? 1.00000 ? ?
H225 1.00923 .11049 .41931 .07900 Uiso ? ? 1.00000 ? ?
H226 .81849 .18465 .37630 .06400 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 .0273(4) .0284(4) .0258(4) .0000(3) .0098(3) .0015(3)
Co2 .0296(4) .0258(4) .0272(4) .0018(3) .0104(3) .0010(3)
Co3 .0349(4) .0316(4) .0262(4) -.0021(3) .0066(3) -.0029(3)
C11 .035(3) .037(3) .033(3) .000(2) .009(2) -.001(2)
O11 .050(3) .060(3) .043(2) -.005(2) .028(2) -.002(2)
C12 .032(3) .042(3) .038(3) -.005(3) .007(2) .008(3)
O12 .044(3) .051(3) .066(3) .005(2) .006(2) .020(2)
C21 .045(3) .033(3) .037(3) .007(3) .013(3) .007(2)
O21 .064(3) .060(3) .053(3) .026(2) .036(2) .013(2)
C22 .037(3) .039(3) .036(3) .006(2) .011(2) -.004(2)
O22 .056(3) .037(2) .063(3) -.006(2) .018(2) .013(2)
C31 .051(4) .038(3) .038(3) -.005(3) .006(3) -.010(3)
O31 .080(4) .067(3) .045(3) -.003(3) .029(2) -.018(2)
C32 .049(4) .041(3) .045(4) -.001(3) -.000(3) -.004(3)
O32 .053(3) .054(3) .085(4) .004(2) -.020(3) -.000(3)
C33 .055(4) .053(4) .030(3) -.010(3) .001(3) -.000(3)
O33 .079(4) .067(3) .066(3) -.037(3) -.005(3) .018(3)
P1 .0293(7) .0263(7) .0298(7) .0004(5) .0103(6) .0021(5)
C111 .043(3) .022(3) .037(3) .002(2) .014(3) .001(2)
C112 .049(4) .033(3) .041(3) .001(3) .012(3) -.002(3)
C113 .070(5) .031(3) .044(3) -.003(3) .019(3) -.005(3)
C114 .080(5) .039(4) .067(5) -.004(3) .042(4) -.013(3)
C115 .050(4) .036(3) .077(5) .003(3) .034(3) -.007(3)
C116 .043(3) .029(3) .051(3) -.003(2) .015(3) -.003(3)
C121 .038(3) .032(3) .031(3) -.005(2) .007(2) .001(2)
C122 .044(4) .052(4) .057(4) -.003(3) .023(3) .008(3)
C123 .042(4) .085(6) .073(5) -.018(4) .022(4) .011(4)
C124 .064(5) .064(5) .046(4) -.031(4) .009(3) .006(3)
C125 .095(6) .039(4) .059(4) -.010(4) .027(4) .008(3)
C126 .067(4) .040(3) .046(4) .001(3) .023(3) .011(3)
C0 .030(3) .026(3) .039(3) .001(2) .012(2) .000(2)
P2 .0287(7) .0296(7) .0297(7) .0007(5) .0073(5) .0040(5)
C211 .038(3) .034(3) .026(3) .008(2) .005(2) .003(2)
C212 .058(4) .042(3) .030(3) .000(3) .009(3) .007(3)
C213 .095(6) .044(4) .029(3) .012(4) .010(3) .002(3)
C214 .069(5) .076(5) .029(3) .019(4) .020(3) .011(3)
C215 .052(4) .080(5) .032(3) .007(4) .015(3) .013(3)
C216 .038(3) .051(4) .027(3) -.001(3) .005(2) .002(2)
C221 .038(3) .027(3) .039(3) .002(2) -.005(2) -.000(2)
C222 .044(4) .041(4) .070(4) .007(3) .010(3) .002(3)
C223 .045(4) .047(4) .098(6) .014(3) -.005(4) -.010(4)
C224 .067(5) .057(5) .081(6) .023(4) -.037(4) -.014(4)
C225 .093(6) .045(4) .044(4) .021(4) -.020(4) .002(3)
C226 .065(4) .037(3) .043(4) .007(3) -.004(3) .002(3)
C1 .033(3) .027(3) .026(2) -.001(2) .010(2) -.003(2)
C2 .033(3) .025(3) .030(3) -.003(2) .005(2) .003(2)
C3 .030(3) .032(3) .036(3) .001(2) .011(2) -.004(2)
C4 .030(3) .041(3) .037(3) -.000(2) .011(2) -.004(2)
C5 .035(3) .045(3) .039(3) .001(3) .011(3) -.003(3)
C6 .038(3) .044(3) .036(3) .002(3) .012(3) -.005(3)
C7 .049(4) .044(3) .039(3) .002(3) .015(3) -.008(3)
C8 .054(4) .052(4) .048(4) .006(3) .024(3) -.008(3)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Co1 Co2 . . 2.4846(10) ?
Co1 Co3 . . 2.4809(10) ?
Co1 C11 . . 1.807(6) ?
Co1 C12 . . 1.759(6) ?
Co1 P1 . . 2.2007(14) ?
Co1 C1 . . 1.916(5) ?
Co2 Co3 . . 2.4782(9) ?
Co2 C21 . . 1.796(6) ?
Co2 C22 . . 1.786(6) ?
Co2 P2 . . 2.1980(14) ?
Co2 C1 . . 1.893(5) ?
Co3 C31 . . 1.807(6) ?
Co3 C32 . . 1.779(6) ?
Co3 C33 . . 1.791(7) ?
Co3 C1 . . 1.931(5) ?
C11 O11 . . 1.131(7) ?
C12 O12 . . 1.156(7) ?
C21 O21 . . 1.140(8) ?
C22 O22 . . 1.139(7) ?
C31 O31 . . 1.143(8) ?
C32 O32 . . 1.137(8) ?
C33 O33 . . 1.138(8) ?
P1 C111 . . 1.811(6) ?
P1 C121 . . 1.820(6) ?
P1 C0 . . 1.833(5) ?
C111 C112 . . 1.398(7) ?
C111 C116 . . 1.376(8) ?
C112 C113 . . 1.369(9) ?
C112 H112 . . .974 ?
C113 C114 . . 1.373(11) ?
C113 H113 . . .972 ?
C114 C115 . . 1.369(9) ?
C114 H114 . . .972 ?
C115 C116 . . 1.394(9) ?
C115 H115 . . .980 ?
C116 H116 . . .979 ?
C121 C122 . . 1.390(9) ?
C121 C126 . . 1.380(8) ?
C122 C123 . . 1.381(10) ?
C122 H122 . . .976 ?
C123 C124 . . 1.383(11) ?
C123 H123 . . .966 ?
C124 C125 . . 1.351(11) ?
C124 H124 . . .957 ?
C125 C126 . . 1.374(10) ?
C125 H125 . . .975 ?
C126 H126 . . .974 ?
C0 P2 . . 1.825(5) ?
C0 H0a . . .959 ?
C0 H0b . . .958 ?
P2 C211 . . 1.831(6) ?
P2 C221 . . 1.831(5) ?
C211 C212 . . 1.381(7) ?
C211 C216 . . 1.397(8) ?
C212 C213 . . 1.391(9) ?
C212 H212 . . .971 ?
C213 C214 . . 1.367(11) ?
C213 H213 . . .965 ?
C214 C215 . . 1.370(10) ?
C214 H214 . . .972 ?
C215 C216 . . 1.399(9) ?
C215 H215 . . .969 ?
C216 H216 . . .965 ?
C221 C222 . . 1.404(9) ?
C221 C226 . . 1.370(8) ?
C222 C223 . . 1.381(9) ?
C222 H222 . . .981 ?
C223 C224 . . 1.363(12) ?
C223 H223 . . .977 ?
C224 C225 . . 1.371(13) ?
C224 H224 . . .964 ?
C225 C226 . . 1.390(10) ?
C225 H225 . . .978 ?
C226 H226 . . .987 ?
C1 C2 . . 1.371(8) ?
C2 C3 . . 1.221(8) ?
C3 C4 . . 1.336(8) ?
C4 C5 . . 1.228(8) ?
C5 C6 . . 1.339(8) ?
C6 C7 . . 1.221(8) ?
C7 C8 . . 1.343(9) ?
C8 C8 . '3 566' 1.211(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
Co2 Co1 Co3 . . . 59.88(3) ?
Co2 Co1 C11 . . . 99.70(17) ?
Co2 Co1 C12 . . . 154.3(2) ?
Co2 Co1 P1 . . . 97.07(4) ?
Co2 Co1 C1 . . . 48.87(15) ?
Co3 Co1 C11 . . . 101.32(17) ?
Co3 Co1 C12 . . . 101.00(18) ?
Co3 Co1 P1 . . . 152.79(5) ?
Co3 Co1 C1 . . . 50.10(14) ?
C11 Co1 C12 . . . 101.0(3) ?
C11 Co1 P1 . . . 96.50(17) ?
C11 Co1 C1 . . . 143.5(2) ?
C12 Co1 P1 . . . 95.52(18) ?
C12 Co1 C1 . . . 106.1(2) ?
P1 Co1 C1 . . . 104.53(15) ?
Co1 Co2 Co3 . . . 59.99(3) ?
Co1 Co2 C21 . . . 96.06(18) ?
Co1 Co2 C22 . . . 153.98(18) ?
Co1 Co2 P2 . . . 96.59(5) ?
Co1 Co2 C1 . . . 49.69(16) ?
Co3 Co2 C21 . . . 101.30(17) ?
Co3 Co2 C22 . . . 98.82(17) ?
Co3 Co2 P2 . . . 150.03(5) ?
Co3 Co2 C1 . . . 50.27(14) ?
C21 Co2 C22 . . . 103.4(3) ?
C21 Co2 P2 . . . 99.50(18) ?
C21 Co2 C1 . . . 141.8(2) ?
C22 Co2 P2 . . . 97.09(17) ?
C22 Co2 C1 . . . 105.8(2) ?
P2 Co2 C1 . . . 100.85(15) ?
Co1 Co3 Co2 . . . 60.13(3) ?
Co1 Co3 C31 . . . 94.9(2) ?
Co1 Co3 C32 . . . 96.8(2) ?
Co1 Co3 C33 . . . 151.69(18) ?
Co1 Co3 C1 . . . 49.58(16) ?
Co2 Co3 C31 . . . 99.14(19) ?
Co2 Co3 C32 . . . 147.5(2) ?
Co2 Co3 C33 . . . 95.97(18) ?
Co2 Co3 C1 . . . 48.92(15) ?
C31 Co3 C32 . . . 105.9(3) ?
C31 Co3 C33 . . . 104.5(3) ?
C31 Co3 C1 . . . 139.0(2) ?
C32 Co3 C33 . . . 97.5(3) ?
C32 Co3 C1 . . . 99.0(2) ?
C33 Co3 C1 . . . 103.9(2) ?
Co1 C11 O11 . . . 178.5(5) ?
Co1 C12 O12 . . . 177.8(5) ?
Co2 C21 O21 . . . 177.5(5) ?
Co2 C22 O22 . . . 177.7(5) ?
Co3 C31 O31 . . . 178.4(6) ?
Co3 C32 O32 . . . 176.3(6) ?
Co3 C33 O33 . . . 178.5(6) ?
Co1 P1 C111 . . . 121.40(18) ?
Co1 P1 C121 . . . 113.41(17) ?
Co1 P1 C0 . . . 109.80(17) ?
C111 P1 C121 . . . 102.2(2) ?
C111 P1 C0 . . . 104.1(2) ?
C121 P1 C0 . . . 104.3(2) ?
P1 C111 C112 . . . 119.9(4) ?
P1 C111 C116 . . . 121.8(4) ?
C112 C111 C116 . . . 118.3(5) ?
C111 C112 C113 . . . 121.4(6) ?
C111 C112 H112 . . . 118.7 ?
C113 C112 H112 . . . 119.9 ?
C112 C113 C114 . . . 119.3(6) ?
C112 C113 H113 . . . 120.0 ?
C114 C113 H113 . . . 120.7 ?
C113 C114 C115 . . . 120.8(7) ?
C113 C114 H114 . . . 119.1 ?
C115 C114 H114 . . . 120.1 ?
C114 C115 C116 . . . 119.8(6) ?
C114 C115 H115 . . . 120.3 ?
C116 C115 H115 . . . 119.9 ?
C111 C116 C115 . . . 120.3(5) ?
C111 C116 H116 . . . 119.5 ?
C115 C116 H116 . . . 120.1 ?
P1 C121 C122 . . . 122.4(4) ?
P1 C121 C126 . . . 118.8(5) ?
C122 C121 C126 . . . 118.5(6) ?
C121 C122 C123 . . . 120.3(6) ?
C121 C122 H122 . . . 118.7 ?
C123 C122 H122 . . . 121.1 ?
C122 C123 C124 . . . 119.7(7) ?
C122 C123 H123 . . . 120.3 ?
C124 C123 H123 . . . 120.0 ?
C123 C124 C125 . . . 120.2(7) ?
C123 C124 H124 . . . 121.1 ?
C125 C124 H124 . . . 118.6 ?
C124 C125 C126 . . . 120.5(6) ?
C124 C125 H125 . . . 120.8 ?
C126 C125 H125 . . . 118.8 ?
C121 C126 C125 . . . 120.9(6) ?
C121 C126 H126 . . . 119.0 ?
C125 C126 H126 . . . 120.2 ?
P1 C0 P2 . . . 110.9(3) ?
P1 C0 H0a . . . 109.0 ?
P1 C0 H0b . . . 109.0 ?
P2 C0 H0a . . . 109.9 ?
P2 C0 H0b . . . 110.0 ?
H0a C0 H0b . . . 108.0 ?
Co2 P2 C0 . . . 108.96(17) ?
Co2 P2 C211 . . . 118.51(17) ?
Co2 P2 C221 . . . 116.68(18) ?
C0 P2 C211 . . . 105.7(2) ?
C0 P2 C221 . . . 102.0(2) ?
C211 P2 C221 . . . 103.3(2) ?
P2 C211 C212 . . . 122.1(4) ?
P2 C211 C216 . . . 118.7(4) ?
C212 C211 C216 . . . 119.2(5) ?
C211 C212 C213 . . . 120.3(6) ?
C211 C212 H212 . . . 119.4 ?
C213 C212 H212 . . . 120.3 ?
C212 C213 C214 . . . 120.2(6) ?
C212 C213 H213 . . . 120.4 ?
C214 C213 H213 . . . 119.4 ?
C213 C214 C215 . . . 120.5(6) ?
C213 C214 H214 . . . 118.9 ?
C215 C214 H214 . . . 120.6 ?
C214 C215 C216 . . . 120.1(6) ?
C214 C215 H215 . . . 120.4 ?
C216 C215 H215 . . . 119.6 ?
C211 C216 C215 . . . 119.6(5) ?
C211 C216 H216 . . . 120.0 ?
C215 C216 H216 . . . 120.4 ?
P2 C221 C222 . . . 119.8(4) ?
P2 C221 C226 . . . 121.2(5) ?
C222 C221 C226 . . . 118.9(5) ?
C221 C222 C223 . . . 120.1(6) ?
C221 C222 H222 . . . 120.0 ?
C223 C222 H222 . . . 119.9 ?
C222 C223 C224 . . . 120.1(7) ?
C222 C223 H223 . . . 119.9 ?
C224 C223 H223 . . . 120.1 ?
C223 C224 C225 . . . 120.5(7) ?
C223 C224 H224 . . . 120.1 ?
C225 C224 H224 . . . 119.3 ?
C224 C225 C226 . . . 120.0(7) ?
C224 C225 H225 . . . 120.9 ?
C226 C225 H225 . . . 119.1 ?
C221 C226 C225 . . . 120.4(6) ?
C221 C226 H226 . . . 119.5 ?
C225 C226 H226 . . . 120.1 ?
Co1 C1 Co2 . . . 81.4(2) ?
Co1 C1 Co3 . . . 80.3(2) ?
Co1 C1 C2 . . . 130.3(4) ?
Co2 C1 Co3 . . . 80.8(2) ?
Co2 C1 C2 . . . 134.5(4) ?
Co3 C1 C2 . . . 129.6(4) ?
C1 C2 C3 . . . 176.3(5) ?
C2 C3 C4 . . . 169.7(5) ?
C3 C4 C5 . . . 176.2(6) ?
C4 C5 C6 . . . 178.9(6) ?
C5 C6 C7 . . . 178.4(6) ?
C6 C7 C8 . . . 178.6(6) ?
C7 C8 C8 . . '3 566' 179.6(7) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag #<< enter YES for value to be published
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag #<< enter YES for value to be published
? ? ? ? ? ? ? ? ? ? ?

#--------------------------------------------------------------------------
#      Special items requested by author for inclusion in paper
#--------------------------------------------------------------------------

loop_
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_defn
? ?

#--------------------------------------------------------------------------
#       Items which are non-mandatory for Acta C submissions
#--------------------------------------------------------------------------

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?

_cell_special_details            
;      ?
;

_exptl_special_details           
;      ?
;

_diffrn_special_details          
;      ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             1716

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              -25
_reflns_limit_l_max              25
_reflns_number_observed          ?
_reflns_d_resolution_high        .8
_reflns_d_resolution_low         14.082

_diffrn_reflns_av_sigmaI/netI    .105
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .095
_refine_ls_wR_factor_all         .078
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_shift/su_mean         .0002