# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_address     
;
Beckman Institute
Caltech 139-74
Pasadena CA 91125
USA
;

_publ_contact_author_email       xray@caltech.edu
_publ_contact_author_name        'Xray Staff'
loop_
_publ_author_name
'Michael Rose'
D.Bellone
'A.Di Bilio'
H.Gray

data_mjr16
_database_code_depnum_ccdc_archive 'CCDC 811870'
#TrackingRef '- mjr16_LMH.cif'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C46 H41 Co I P3, 0.28(C4 H10 O), 0.72(C4 H8 O)'
_chemical_formula_sum            'C50 H49.55 Co I O P3'
_chemical_formula_weight         945.19

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_Int_Tables_number      19

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

_cell_length_a                   19.1082(7)
_cell_length_b                   21.2045(9)
_cell_length_c                   21.4894(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8707.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.31

_exptl_crystal_description       Block
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3860
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7881
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
The Bruker KAPPA APEXII X-ray diffractometer
was purchased via an NSF CRIF:MU award
to the California Institute of Technology (CHE-0639094).

;

_diffrn_ambient_temperature      100
_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  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 6 settings'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            106731
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         30.51
_reflns_number_total             25360
_reflns_number_gt                18821
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2009.7-0'
_computing_cell_refinement       'Bruker SAINT-Plus v7.66A'
_computing_data_reduction        'Bruker SAINT-Plus v7.66A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'

_refine_special_details          
;
In the second molecule in the unit cell, there is disorder with
respect to the twisting of the methylene carbons bonded to the
phosphorous atoms. This twisting disorder leads to the high Ueq values
noted above. As a result the bond from the methylene carbons to the
phosphorous are slightly shorter than in the other P3-Co-I molecule; ESDs
remain comparable in both molecules. The disordered solvent molecules are
also a factor. The presence of the properly ordered molecule directly
adjacent gives a high degree of confidence as to the validity of the
structure.

The crystal is a 51:49 racemic twin.

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.
;
_iucr_refine_instructions_details 
;
TITL mjr16 in P2(1)2(1)2(1)
CELL 0.71073 19.1082 21.2045 21.4894 90.000 90.000 90.000
ZERR 8.00 0.0007 0.0009 0.0009 0.000 0.000 0.000
LATT -1
SYMM 0.50000-X,-Y, 0.50000+Z
SYMM 0.50000+X, 0.50000-Y,-Z
SYMM -X, 0.50000+Y, 0.50000-Z
SFAC C H P Co I O
UNIT 400 396.4 24 8 8 8

L.S. 29
BOND
FMAP 2
PLAN 25

ACTA
WPDB -2

TEMP -173
SIZE 0.16 0.16 0.20

TWIN

DFIX 1.45 0.01 O1D C1D O1D C4D O1E C1E O1E C4E
DFIX 1.54 0.01 C1D C2D C2D C3D C3D C4D C1E C2E C2E C3E C3E C4E
DFIX 2.50 0.01 O1D C2D C1D C3D C2D C4D C3D O1D C4D C1D
DFIX 2.50 0.01 O1E C2E C1E C3E C2E C4E C3E O1E C4E C1E

WGHT 0.000000
BASF 0.49177
FVAR 0.18637 0.55117
CO1 4 0.863490 0.636462 1.040350 11.00000 0.02334 0.01649 =
0.02786 0.00386 -0.00564 -0.00084
I1 5 0.944966 0.574711 1.110379 11.00000 0.02929 0.02343 =
0.03890 0.00869 -0.01172 -0.00038
P1 3 0.898785 0.716965 0.984307 11.00000 0.02152 0.05384 =
0.09190 0.05039 -0.02033 -0.01133
P2 3 0.810368 0.594215 0.959345 11.00000 0.04398 0.01909 =
0.02630 -0.00284 -0.01106 0.01096
P3 3 0.767193 0.687058 1.069782 11.00000 0.05562 0.04497 =
0.01916 -0.00649 -0.00935 0.03031
C1A 1 0.825075 0.753676 0.941178 11.00000 0.02937 0.12928 =
0.19214 0.14224 -0.04996 -0.02844
AFIX 23
H1A1 2 0.816928 0.795902 0.959448 11.00000 -1.20000
H1A2 2 0.840766 0.760347 0.897769 11.00000 -1.20000
AFIX 0
C2A 1 0.760368 0.654404 0.915257 11.00000 0.13528 0.03569 =
0.08550 -0.02370 -0.08415 0.04485
AFIX 23
H2A1 2 0.780465 0.656182 0.872831 11.00000 -1.20000
H2A2 2 0.711860 0.638590 0.910966 11.00000 -1.20000
AFIX 0
C3A 1 0.721842 0.721082 1.001847 11.00000 0.13540 0.12959 =
0.02147 -0.01533 -0.01893 0.11177
AFIX 23
H3A1 2 0.676454 0.698947 0.997786 11.00000 -1.20000
H3A2 2 0.711108 0.765585 1.011990 11.00000 -1.20000
AFIX 0
C4A 1 0.755959 0.720504 0.938677 11.00000 0.01820 0.01384 =
0.02402 0.00206 -0.00015 0.00060
C5A 1 0.708456 0.756536 0.891980 11.00000 0.02734 0.01062 =
0.02079 -0.00334 -0.00486 0.00345
C6A 1 0.735391 0.782039 0.837461 11.00000 0.03080 0.03158 =
0.02672 0.00094 -0.00962 -0.00404
AFIX 43
H6A 2 0.783229 0.775854 0.827082 11.00000 -1.20000
AFIX 0
C7A 1 0.692035 0.816786 0.797929 11.00000 0.05212 0.02574 =
0.03753 0.01260 -0.00642 -0.01394
AFIX 43
H7A 2 0.711477 0.834043 0.760975 11.00000 -1.20000
AFIX 0
C8A 1 0.623130 0.826920 0.810183 11.00000 0.05873 0.02030 =
0.04113 -0.00293 -0.03499 0.00814
AFIX 43
H8A 2 0.595336 0.852548 0.783649 11.00000 -1.20000
AFIX 0
C9A 1 0.594743 0.798743 0.862510 11.00000 0.03908 0.05203 =
0.03493 -0.02118 -0.01784 0.02298
AFIX 43
H9A 2 0.546147 0.802909 0.870893 11.00000 -1.20000
AFIX 0
C10A 1 0.637024 0.764294 0.902978 11.00000 0.03557 0.04718 =
0.02416 -0.00502 -0.01505 0.01281
AFIX 43
H10A 2 0.616719 0.745657 0.938897 11.00000 -1.20000
AFIX 0
C11A 1 0.966286 0.700732 0.926827 11.00000 0.05588 0.03920 =
0.04749 0.02991 -0.02746 -0.02431
C12A 1 1.029285 0.675241 0.948090 11.00000 0.02559 0.06580 =
0.04804 0.03162 -0.00931 -0.02062
AFIX 43
H12A 2 1.035114 0.668272 0.991451 11.00000 -1.20000
AFIX 0
C13A 1 1.082593 0.660039 0.908931 11.00000 0.03892 0.05409 =
0.03899 0.02909 -0.01642 -0.02186
AFIX 43
H13A 2 1.124973 0.643527 0.925326 11.00000 -1.20000
AFIX 0
C14A 1 1.075642 0.668342 0.846156 11.00000 0.05642 0.05007 =
0.04846 0.01018 -0.01023 -0.02936
AFIX 43
H14A 2 1.112524 0.657983 0.818329 11.00000 -1.20000
AFIX 0
C15A 1 1.011912 0.692763 0.824403 11.00000 0.10382 0.03440 =
0.04071 0.01924 -0.04404 -0.03492
AFIX 43
H15A 2 1.005347 0.698560 0.780957 11.00000 -1.20000
AFIX 0
C16A 1 0.958704 0.708494 0.864729 11.00000 0.05855 0.02961 =
0.06843 0.00492 -0.01914 -0.02390
AFIX 43
H16A 2 0.916135 0.725006 0.848728 11.00000 -1.20000
AFIX 0
C17A 1 0.863003 0.559860 0.897725 11.00000 0.06734 0.01110 =
0.02426 0.00421 0.00236 -0.00322
C18A 1 0.933199 0.548897 0.909374 11.00000 0.08429 0.01880 =
0.03144 0.00162 0.02949 0.00759
AFIX 43
H18A 2 0.952679 0.556980 0.949257 11.00000 -1.20000
AFIX 0
C19A 1 0.974558 0.525715 0.861152 11.00000 0.09408 0.02920 =
0.05811 -0.00220 0.03256 0.00322
AFIX 43
H19A 2 1.023080 0.519257 0.868371 11.00000 -1.20000
AFIX 0
C20A 1 0.948771 0.512503 0.806114 11.00000 0.13068 0.04370 =
0.04183 -0.01106 0.02939 -0.04444
AFIX 43
H20A 2 0.978458 0.496225 0.774499 11.00000 -1.20000
AFIX 0
C21A 1 0.878856 0.522138 0.793996 11.00000 0.12261 0.05637 =
0.04090 -0.00046 -0.00459 -0.04586
AFIX 43
H21A 2 0.860144 0.512621 0.754130 11.00000 -1.20000
AFIX 0
C22A 1 0.836231 0.545715 0.840209 11.00000 0.10236 0.03086 =
0.02846 -0.00365 0.01192 -0.01980
AFIX 43
H22A 2 0.787886 0.552219 0.832137 11.00000 -1.20000
AFIX 0
C23A 1 0.749240 0.529315 0.975284 11.00000 0.02386 0.03715 =
0.02850 -0.01745 -0.00372 0.01142
C24A 1 0.776085 0.479092 1.008346 11.00000 0.03037 0.01851 =
0.04922 -0.01021 -0.00759 0.00228
AFIX 43
H24A 2 0.824512 0.478188 1.018310 11.00000 -1.20000
AFIX 0
C25A 1 0.733021 0.429651 1.027315 11.00000 0.03983 0.02223 =
0.05409 -0.01994 -0.00421 0.00404
AFIX 43
H25A 2 0.752649 0.394490 1.048435 11.00000 -1.20000
AFIX 0
C26A 1 0.663378 0.431427 1.015824 11.00000 0.04241 0.04538 =
0.04716 -0.01667 0.00958 -0.01365
AFIX 43
H26A 2 0.633600 0.398710 1.030350 11.00000 -1.20000
AFIX 0
C27A 1 0.636581 0.481200 0.982899 11.00000 0.03277 0.09012 =
0.04977 0.00178 -0.00885 -0.00935
AFIX 43
H27A 2 0.587919 0.482064 0.973880 11.00000 -1.20000
AFIX 0
C28A 1 0.678516 0.530366 0.962363 11.00000 0.03809 0.06177 =
0.04164 0.00389 -0.01076 0.00604
AFIX 43
H28A 2 0.658749 0.564415 0.939636 11.00000 -1.20000
AFIX 0
C29A 1 0.695378 0.642451 1.103775 11.00000 0.03935 0.05604 =
0.02170 -0.01471 -0.00965 0.00990
C30A 1 0.703180 0.578296 1.116088 11.00000 0.08451 0.06697 =
0.01376 -0.01133 0.00312 0.02898
AFIX 43
H30A 2 0.747663 0.559234 1.110089 11.00000 -1.20000
AFIX 0
C31A 1 0.647617 0.541262 1.136952 11.00000 0.10266 0.07194 =
0.02008 -0.01003 0.01219 -0.01514
AFIX 43
H31A 2 0.653169 0.497364 1.144280 11.00000 -1.20000
AFIX 0
C32A 1 0.583207 0.571420 1.146684 11.00000 0.06002 0.11982 =
0.02526 -0.03448 -0.00280 -0.02410
AFIX 43
H32A 2 0.544264 0.547035 1.159961 11.00000 -1.20000
AFIX 0
C33A 1 0.574534 0.635789 1.137533 11.00000 0.06060 0.09912 =
0.06814 -0.03115 -0.03325 0.02407
AFIX 43
H33A 2 0.531216 0.655728 1.146679 11.00000 -1.20000
AFIX 0
C34A 1 0.630075 0.669912 1.114949 11.00000 0.03409 0.06704 =
0.05367 -0.01993 -0.01159 0.01665
AFIX 43
H34A 2 0.623923 0.713568 1.106655 11.00000 -1.20000
AFIX 0
C35A 1 0.775120 0.751618 1.125383 11.00000 0.05836 0.03085 =
0.02398 0.00278 0.00800 0.01936
C36A 1 0.785911 0.737360 1.187358 11.00000 0.06721 0.03114 =
0.02633 -0.00264 -0.01059 0.00369
AFIX 43
H36A 2 0.785312 0.694392 1.199865 11.00000 -1.20000
AFIX 0
C37A 1 0.797495 0.783014 1.231669 11.00000 0.07430 0.05179 =
0.03257 -0.00849 -0.01741 -0.00248
AFIX 43
H37A 2 0.805222 0.771223 1.273762 11.00000 -1.20000
AFIX 0
C38A 1 0.797917 0.845900 1.215113 11.00000 0.07172 0.04436 =
0.05536 -0.02571 0.00468 0.00382
AFIX 43
H38A 2 0.806677 0.877662 1.245304 11.00000 -1.20000
AFIX 0
C39A 1 0.785566 0.861468 1.154834 11.00000 0.10761 0.03027 =
0.08722 -0.00815 0.02248 0.01575
AFIX 43
H39A 2 0.785187 0.904656 1.143080 11.00000 -1.20000
AFIX 0
C40A 1 0.773483 0.815628 1.110022 11.00000 0.09975 0.05111 =
0.04706 0.00709 0.00993 0.03818
AFIX 43
H40A 2 0.763975 0.827925 1.068361 11.00000 -1.20000
AFIX 0
C41A 1 0.936368 0.787066 1.021089 11.00000 0.01747 0.02922 =
0.10699 0.02627 0.00789 0.00454
C42A 1 0.944544 0.790579 1.083894 11.00000 0.04702 0.06497 =
0.15753 0.05887 -0.04285 -0.02775
AFIX 43
H42A 2 0.929975 0.755402 1.108012 11.00000 -1.20000
AFIX 0
C43A 1 0.972638 0.841868 1.115197 11.00000 0.05816 0.07667 =
0.15523 0.01452 -0.01480 -0.03987
AFIX 43
H43A 2 0.979522 0.842648 1.158973 11.00000 -1.20000
AFIX 0
C44A 1 0.990010 0.892739 1.075878 11.00000 0.06677 0.03317 =
0.20112 -0.00406 0.07201 -0.00741
AFIX 43
H44A 2 1.009175 0.929711 1.094127 11.00000 -1.20000
AFIX 0
C45A 1 0.980765 0.891562 1.013449 11.00000 0.18863 0.03525 =
0.13788 0.00071 0.09586 -0.00486
AFIX 43
H45A 2 0.992736 0.927403 0.989153 11.00000 -1.20000
AFIX 0
C46A 1 0.954375 0.839197 0.985392 11.00000 0.11941 0.02582 =
0.12088 0.00916 0.07249 -0.00609
AFIX 43
H46A 2 0.948285 0.838292 0.941526 11.00000 -1.20000
AFIX 0
CO2 4 0.875229 0.135461 -0.011283 11.00000 0.01966 0.01616 =
0.02368 0.00062 0.00280 0.00177
I2 5 0.956829 0.069534 -0.076442 11.00000 0.03536 0.02687 =
0.07450 -0.01052 0.02368 0.00565
P1B 3 0.796849 0.203635 -0.047709 11.00000 0.02136 0.01662 =
0.01926 0.00129 0.00510 0.00249
P2B 3 0.796848 0.092385 0.052476 11.00000 0.02080 0.01570 =
0.02214 0.00178 -0.00018 -0.00046
P3B 3 0.908574 0.204719 0.060026 11.00000 0.01651 0.01894 =
0.02759 0.00085 -0.00003 -0.00070
C1B 1 0.761435 0.252086 0.016211 11.00000 0.01671 0.01114 =
0.02340 -0.00167 0.00376 -0.00015
AFIX 23
H1B1 2 0.789071 0.291517 0.018364 11.00000 -1.20000
H1B2 2 0.712843 0.263945 0.005321 11.00000 -1.20000
AFIX 0
C2B 1 0.732825 0.152366 0.080271 11.00000 0.01967 0.01967 =
0.01580 0.00245 -0.00315 -0.00098
AFIX 23
H2B1 2 0.691417 0.151225 0.052604 11.00000 -1.20000
H2B2 2 0.717028 0.140174 0.122465 11.00000 -1.20000
AFIX 0
C3B 1 0.835201 0.224023 0.111638 11.00000 0.02757 0.01326 =
0.02076 0.00316 -0.00422 -0.00084
AFIX 23
H3B1 2 0.836452 0.194571 0.147367 11.00000 -1.20000
H3B2 2 0.842935 0.266997 0.128279 11.00000 -1.20000
AFIX 0
C4B 1 0.760546 0.221674 0.082911 11.00000 0.01770 0.01665 =
0.01690 -0.00025 0.00225 -0.00327
C5B 1 0.708404 0.259824 0.122409 11.00000 0.01454 0.02414 =
0.01222 0.00353 -0.00078 -0.00417
C6B 1 0.640004 0.268140 0.102450 11.00000 0.02387 0.02384 =
0.02006 -0.00450 0.00575 -0.00592
AFIX 43
H6B 2 0.625365 0.248469 0.064925 11.00000 -1.20000
AFIX 0
C7B 1 0.592339 0.304233 0.135511 11.00000 0.01871 0.03365 =
0.02425 -0.00239 0.00344 -0.00135
AFIX 43
H7B 2 0.546378 0.309738 0.119554 11.00000 -1.20000
AFIX 0
C8B 1 0.610122 0.331967 0.190449 11.00000 0.03349 0.03167 =
0.02852 -0.00910 0.01313 0.00147
AFIX 43
H8B 2 0.577386 0.356910 0.212837 11.00000 -1.20000
AFIX 0
C9B 1 0.677286 0.322720 0.212661 11.00000 0.02783 0.05473 =
0.03053 -0.02446 0.00343 0.00028
AFIX 43
H9B 2 0.690979 0.341609 0.250854 11.00000 -1.20000
AFIX 0
C10B 1 0.724889 0.286202 0.179846 11.00000 0.02615 0.03534 =
0.02369 -0.00798 0.00126 0.00117
AFIX 43
H10B 2 0.769978 0.279007 0.197065 11.00000 -1.20000
AFIX 0
C11B 1 0.719026 0.166343 -0.081934 11.00000 0.01962 0.02809 =
0.01122 0.00078 0.00636 0.00116
C12B 1 0.724511 0.103941 -0.101413 11.00000 0.02828 0.02525 =
0.02133 0.00088 0.00344 0.00801
AFIX 43
H12B 2 0.767961 0.082457 -0.097921 11.00000 -1.20000
AFIX 0
C13B 1 0.666378 0.072768 -0.126080 11.00000 0.04683 0.02191 =
0.02309 -0.00630 -0.00138 0.00285
AFIX 43
H13B 2 0.670391 0.030135 -0.139191 11.00000 -1.20000
AFIX 0
C14B 1 0.603243 0.103680 -0.131446 11.00000 0.02128 0.04238 =
0.03362 -0.00989 -0.00272 -0.00848
AFIX 43
H14B 2 0.563254 0.082283 -0.147073 11.00000 -1.20000
AFIX 0
C15B 1 0.598754 0.167738 -0.113366 11.00000 0.02619 0.04130 =
0.03486 0.00054 -0.00876 0.00936
AFIX 43
H15B 2 0.555835 0.189858 -0.118002 11.00000 -1.20000
AFIX 0
C16B 1 0.656029 0.198042 -0.089192 11.00000 0.02783 0.01670 =
0.03373 -0.00162 0.00013 0.00315
AFIX 43
H16B 2 0.652546 0.241083 -0.077319 11.00000 -1.20000
AFIX 0
C17B 1 0.741124 0.027542 0.025732 11.00000 0.03339 0.01634 =
0.01977 0.00308 -0.00396 -0.00334
C18B 1 0.775891 -0.021172 -0.006787 11.00000 0.04056 0.02402 =
0.02161 0.00585 -0.00343 0.00027
AFIX 43
H18B 2 0.825509 -0.021284 -0.009576 11.00000 -1.20000
AFIX 0
C19B 1 0.737385 -0.068658 -0.034521 11.00000 0.05572 0.01938 =
0.03881 -0.00656 0.00418 -0.00365
AFIX 43
H19B 2 0.760861 -0.101220 -0.056572 11.00000 -1.20000
AFIX 0
C20B 1 0.665502 -0.069413 -0.030628 11.00000 0.07325 0.02098 =
0.03116 0.00155 -0.01286 -0.01390
AFIX 43
H20B 2 0.639543 -0.101857 -0.050543 11.00000 -1.20000
AFIX 0
C21B 1 0.631146 -0.022637 0.002473 11.00000 0.02950 0.04500 =
0.05311 -0.00082 0.00446 -0.01893
AFIX 43
H21B 2 0.581580 -0.023391 0.005835 11.00000 -1.20000
AFIX 0
C22B 1 0.668641 0.024804 0.030421 11.00000 0.02779 0.02722 =
0.04059 -0.01235 0.00463 -0.00665
AFIX 43
H22B 2 0.644581 0.056348 0.053394 11.00000 -1.20000
AFIX 0
C23B 1 0.833900 0.059771 0.124467 11.00000 0.02243 0.01256 =
0.03328 -0.00365 -0.00390 0.00058
C24B 1 0.905195 0.050296 0.127089 11.00000 0.03700 0.02033 =
0.03489 0.00624 -0.00095 -0.00257
AFIX 43
H24B 2 0.933249 0.058088 0.091410 11.00000 -1.20000
AFIX 0
C25B 1 0.936691 0.028951 0.182928 11.00000 0.03385 0.02538 =
0.05567 0.00440 -0.01918 0.00066
AFIX 43
H25B 2 0.986041 0.023872 0.184830 11.00000 -1.20000
AFIX 0
C26B 1 0.896951 0.015607 0.233998 11.00000 0.05452 0.02866 =
0.03410 0.00985 -0.00979 0.00075
AFIX 43
H26B 2 0.918515 0.001300 0.271246 11.00000 -1.20000
AFIX 0
C27B 1 0.824691 0.023059 0.231246 11.00000 0.06021 0.03043 =
0.02492 0.00541 -0.00787 0.01308
AFIX 43
H27B 2 0.796730 0.013478 0.266556 11.00000 -1.20000
AFIX 0
C28B 1 0.793557 0.044414 0.177112 11.00000 0.03193 0.02521 =
0.03587 0.00492 -0.00364 0.00646
AFIX 43
H28B 2 0.744113 0.048790 0.175435 11.00000 -1.20000
AFIX 0
C29B 1 0.980635 0.188948 0.115033 11.00000 0.01657 0.02217 =
0.03104 0.00780 -0.00361 -0.00402
C30B 1 1.037418 0.155879 0.091873 11.00000 0.01820 0.02722 =
0.04436 0.00194 -0.00296 -0.00266
AFIX 43
H30B 2 1.038062 0.142848 0.049580 11.00000 -1.20000
AFIX 0
C31B 1 1.094091 0.141644 0.131096 11.00000 0.01639 0.04263 =
0.06367 0.01103 -0.00830 0.00400
AFIX 43
H31B 2 1.133324 0.119258 0.115304 11.00000 -1.20000
AFIX 0
C32B 1 1.092594 0.160536 0.193518 11.00000 0.02635 0.06243 =
0.05636 0.02677 -0.01213 -0.00220
AFIX 43
H32B 2 1.130834 0.151135 0.220202 11.00000 -1.20000
AFIX 0
C33B 1 1.035986 0.192487 0.215805 11.00000 0.03477 0.06811 =
0.03294 0.00692 -0.01270 -0.01566
AFIX 43
H33B 2 1.034833 0.204944 0.258258 11.00000 -1.20000
AFIX 0
C34B 1 0.980705 0.206859 0.177697 11.00000 0.01996 0.04758 =
0.03481 -0.00229 -0.00088 0.00141
AFIX 43
H34B 2 0.941843 0.229327 0.194089 11.00000 -1.20000
AFIX 0
C35B 1 0.936241 0.281473 0.027162 11.00000 0.01825 0.01851 =
0.03655 -0.00030 -0.00419 -0.00028
C36B 1 0.966650 0.279823 -0.030457 11.00000 0.02553 0.01958 =
0.06747 0.00790 0.01373 0.00117
AFIX 43
H36B 2 0.971641 0.240607 -0.051367 11.00000 -1.20000
AFIX 0
C37B 1 0.990600 0.335335 -0.059134 11.00000 0.03584 0.04707 =
0.06565 0.02036 0.02231 0.00213
AFIX 43
H37B 2 1.011550 0.333845 -0.099199 11.00000 -1.20000
AFIX 0
C38B 1 0.983295 0.391894 -0.028388 11.00000 0.02572 0.01620 =
0.11094 0.01456 0.00814 -0.00092
AFIX 43
H38B 2 0.999788 0.429699 -0.047036 11.00000 -1.20000
AFIX 0
C39B 1 0.952505 0.393757 0.028643 11.00000 0.02509 0.01782 =
0.07670 -0.00490 0.00345 -0.00008
AFIX 43
H39B 2 0.946779 0.433113 0.049144 11.00000 -1.20000
AFIX 0
C40B 1 0.929462 0.339243 0.057140 11.00000 0.02668 0.01860 =
0.04071 -0.00391 0.00244 0.00050
AFIX 43
H40B 2 0.908915 0.341207 0.097348 11.00000 -1.20000
AFIX 0
C41B 1 0.817060 0.262998 -0.107018 11.00000 0.02474 0.01818 =
0.02233 0.00427 0.00064 -0.00196
C42B 1 0.853521 0.244301 -0.158705 11.00000 0.05449 0.02123 =
0.03057 -0.00193 0.01740 0.00304
AFIX 43
H42B 2 0.869348 0.201913 -0.161325 11.00000 -1.20000
AFIX 0
C43B 1 0.868055 0.285180 -0.207255 11.00000 0.07343 0.04366 =
0.02719 -0.00195 0.02818 0.00520
AFIX 43
H43B 2 0.891830 0.270326 -0.243207 11.00000 -1.20000
AFIX 0
C44B 1 0.847804 0.347927 -0.203272 11.00000 0.06399 0.03302 =
0.03788 0.01844 0.02797 0.00232
AFIX 43
H44B 2 0.858503 0.376698 -0.235797 11.00000 -1.20000
AFIX 0
C45B 1 0.811910 0.367611 -0.151247 11.00000 0.07415 0.02300 =
0.04344 0.01263 0.03041 0.01450
AFIX 43
H45B 2 0.797673 0.410409 -0.147981 11.00000 -1.20000
AFIX 0
C46B 1 0.796188 0.325855 -0.103451 11.00000 0.04894 0.02985 =
0.01913 0.00608 0.01998 0.01130
AFIX 43
H46B 2 0.771023 0.340256 -0.068071 11.00000 -1.20000
PART 1 21
AFIX 0
C1C 1 0.852404 1.048229 0.764357 21.00000 0.05505
AFIX 137
H1C1 2 0.899484 1.063013 0.753663 21.00000 -1.50000
H1C2 2 0.830707 1.077866 0.793551 21.00000 -1.50000
H1C3 2 0.823938 1.045569 0.726513 21.00000 -1.50000
AFIX 0
C2C 1 0.857025 0.985644 0.793346 21.00000 0.06225
AFIX 23
H2C1 2 0.887924 0.987532 0.830278 21.00000 -1.20000
H2C2 2 0.810015 0.971842 0.807115 21.00000 -1.20000
AFIX 0
C3C 1 0.886514 0.879811 0.772364 21.00000 0.05500
AFIX 23
H3C1 2 0.914009 0.878020 0.811370 21.00000 -1.20000
H3C2 2 0.838584 0.864456 0.781110 21.00000 -1.20000
AFIX 0
C4C 1 0.916065 0.844863 0.729379 21.00000 0.09163
AFIX 137
H4C1 2 0.889038 0.847848 0.690733 21.00000 -1.50000
H4C2 2 0.917336 0.800869 0.743305 21.00000 -1.50000
H4C3 2 0.963896 0.859766 0.721989 21.00000 -1.50000
AFIX 0
O1C 6 0.884269 0.942137 0.749585 21.00000 0.06666
PART 2 -21
C1D 1 0.919331 0.842169 0.751940 -21.00000 0.07277
AFIX 23
H1D1 2 0.885403 0.814730 0.730051 -21.00000 -1.20000
H1D2 2 0.965517 0.821012 0.751990 -21.00000 -1.20000
AFIX 0
C2D 1 0.924464 0.907294 0.718965 -21.00000 0.06878
AFIX 23
H2D1 2 0.973986 0.918605 0.711301 -21.00000 -1.20000
H2D2 2 0.899435 0.906390 0.678638 -21.00000 -1.20000
AFIX 0
C3D 1 0.889997 0.955245 0.763704 -21.00000 0.02972
AFIX 23
H3D1 2 0.849850 0.976122 0.743122 -21.00000 -1.20000
H3D2 2 0.924220 0.987996 0.776032 -21.00000 -1.20000
AFIX 0
C4D 1 0.864506 0.917546 0.822493 -21.00000 0.04299
AFIX 23
H4D1 2 0.880372 0.938584 0.861125 -21.00000 -1.20000
H4D2 2 0.812788 0.914851 0.823137 -21.00000 -1.20000
AFIX 0
O1D 6 0.895478 0.854217 0.817449 -21.00000 0.04001
PART 0
C1E 1 0.617562 0.618328 0.703506 11.00000 0.26871
AFIX 23
H1E1 2 0.639073 0.658117 0.688842 11.00000 -1.20000
H1E2 2 0.573487 0.611640 0.680206 11.00000 -1.20000
AFIX 0
C2E 1 0.670955 0.559474 0.691297 11.00000 0.32515
AFIX 23
H2E1 2 0.656166 0.535467 0.654037 11.00000 -1.20000
H2E2 2 0.719040 0.575341 0.684290 11.00000 -1.20000
AFIX 0
C3E 1 0.669079 0.516810 0.749131 11.00000 0.19474
AFIX 23
H3E1 2 0.716158 0.501547 0.761092 11.00000 -1.20000
H3E2 2 0.636817 0.480643 0.744043 11.00000 -1.20000
AFIX 0
C4E 1 0.639779 0.567944 0.795896 11.00000 0.10917
AFIX 23
H4E1 2 0.606844 0.546909 0.824774 11.00000 -1.20000
H4E2 2 0.679306 0.584148 0.821024 11.00000 -1.20000
AFIX 0
O1E 6 0.603529 0.622254 0.767193 11.00000 0.27334
HKLF 4

REM mjr16 in P2(1)2(1)2(1)
REM R1 = 0.0558 for 18821 Fo > 4sig(Fo) and 0.0813 for all 25360 data
REM 983 parameters refined using 20 restraints

END

WGHT 0.0449 6.4183
REM Highest difference peak 2.176, deepest hole -1.664, 1-sigma level 0.115
Q1 1 0.9092 0.7012 0.9516 11.00000 0.05 1.63
Q2 1 0.6325 0.6292 0.6997 11.00000 0.05 1.24
Q3 1 0.8338 0.7211 0.9094 11.00000 0.05 1.09
Q4 1 0.5496 0.6058 0.7304 11.00000 0.05 1.04
Q5 1 0.6640 0.5708 0.6834 11.00000 0.05 0.94
Q6 1 0.7958 0.7096 1.0606 11.00000 0.05 0.88
Q7 1 0.9551 0.5776 1.0712 11.00000 0.05 0.87
Q8 1 0.6225 0.6270 0.7641 11.00000 0.05 0.86
Q9 1 0.9506 0.0805 -0.1128 11.00000 0.05 0.86
Q10 1 0.6959 0.5230 0.7249 11.00000 0.05 0.79
Q11 1 0.9902 0.5198 0.8634 11.00000 0.05 0.77
Q12 1 0.9373 0.7822 1.0957 11.00000 0.05 0.76
Q13 1 0.7540 0.7510 1.0036 11.00000 0.05 0.74
Q14 1 0.7732 0.8683 1.1472 11.00000 0.05 0.70
Q15 1 0.9727 0.8376 0.9888 11.00000 0.05 0.68
Q16 1 0.9545 0.5696 1.1640 11.00000 0.05 0.67
Q17 1 0.6569 0.5058 0.7866 11.00000 0.05 0.65
Q18 1 0.9342 0.7862 1.0389 11.00000 0.05 0.65
Q19 1 0.6818 0.4706 0.7571 11.00000 0.05 0.63
Q20 1 0.9958 0.5779 1.0970 11.00000 0.05 0.63
Q21 1 0.6745 0.5956 0.7560 11.00000 0.05 0.63
Q22 1 0.9446 0.0694 -0.0158 11.00000 0.05 0.62
Q23 1 0.7152 0.6619 1.0874 11.00000 0.05 0.62
Q24 1 0.7292 0.6471 0.9356 11.00000 0.05 0.60
Q25 1 0.9973 0.8898 1.0255 11.00000 0.05 0.60

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           'Full matrix'
_refine_ls_weighting_scheme      Sigma
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_atom_sites_solution_primary     'Direct methods'
_atom_sites_solution_secondary   'Difference Fourier map'
_atom_sites_solution_hydrogens   'Geometric positions'
_refine_ls_hydrogen_treatment    Riding
_chemical_absolute_configuration ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.492(9)
_refine_ls_number_reflns         25360
_refine_ls_number_parameters     983
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.689
_refine_ls_restrained_S_all      1.726
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.86349(3) 0.63646(2) 1.04035(3) 0.02256(15) Uani 1 1 d . . .
I1 I 0.944966(16) 0.574711(13) 1.110379(14) 0.03054(8) Uani 1 1 d . . .
P1 P 0.89878(7) 0.71696(7) 0.98431(9) 0.0558(5) Uani 1 1 d . . .
P2 P 0.81037(7) 0.59422(5) 0.95934(6) 0.0298(3) Uani 1 1 d . . .
P3 P 0.76719(8) 0.68706(6) 1.06978(6) 0.0399(4) Uani 1 1 d . . .
C1A C 0.8251(3) 0.7537(3) 0.9412(3) 0.117(3) Uani 1 1 d . . .
H1A1 H 0.8169 0.7959 0.9594 0.140 Uiso 1 1 calc R . .
H1A2 H 0.8408 0.7603 0.8978 0.140 Uiso 1 1 calc R . .
C2A C 0.7604(3) 0.6544(2) 0.9153(3) 0.085(3) Uani 1 1 d . . .
H2A1 H 0.7805 0.6562 0.8728 0.103 Uiso 1 1 calc R . .
H2A2 H 0.7119 0.6386 0.9110 0.103 Uiso 1 1 calc R . .
C3A C 0.7218(3) 0.7211(3) 1.0018(2) 0.095(3) Uani 1 1 d . . .
H3A1 H 0.6765 0.6989 0.9978 0.115 Uiso 1 1 calc R . .
H3A2 H 0.7111 0.7656 1.0120 0.115 Uiso 1 1 calc R . .
C4A C 0.7560(2) 0.72050(17) 0.9387(2) 0.0187(10) Uani 1 1 d . . .
C5A C 0.7085(2) 0.75654(16) 0.8920(2) 0.0196(10) Uani 1 1 d . . .
C6A C 0.7354(2) 0.78204(19) 0.8375(2) 0.0297(12) Uani 1 1 d . . .
H6A H 0.7832 0.7759 0.8271 0.036 Uiso 1 1 calc R . .
C7A C 0.6920(3) 0.81679(19) 0.7979(2) 0.0385(14) Uani 1 1 d . . .
H7A H 0.7115 0.8340 0.7610 0.046 Uiso 1 1 calc R . .
C8A C 0.6231(3) 0.82692(19) 0.8102(2) 0.0401(15) Uani 1 1 d . . .
H8A H 0.5953 0.8525 0.7836 0.048 Uiso 1 1 calc R . .
C9A C 0.5947(3) 0.7987(2) 0.8625(2) 0.0420(15) Uani 1 1 d . . .
H9A H 0.5461 0.8029 0.8709 0.050 Uiso 1 1 calc R . .
C10A C 0.6370(2) 0.7643(2) 0.9030(2) 0.0356(13) Uani 1 1 d . . .
H10A H 0.6167 0.7457 0.9389 0.043 Uiso 1 1 calc R . .
C11A C 0.9663(3) 0.7007(2) 0.9268(3) 0.0475(16) Uani 1 1 d . . .
C12A C 1.0293(3) 0.6752(2) 0.9481(3) 0.0465(15) Uani 1 1 d . . .
H12A H 1.0351 0.6683 0.9915 0.056 Uiso 1 1 calc R . .
C13A C 1.0826(3) 0.6600(2) 0.9089(2) 0.0440(16) Uani 1 1 d . . .
H13A H 1.1250 0.6435 0.9253 0.053 Uiso 1 1 calc R . .
C14A C 1.0756(3) 0.6683(2) 0.8462(3) 0.0516(17) Uani 1 1 d . . .
H14A H 1.1125 0.6580 0.8183 0.062 Uiso 1 1 calc R . .
C15A C 1.0119(3) 0.6928(2) 0.8244(3) 0.060(2) Uani 1 1 d . . .
H15A H 1.0053 0.6986 0.7810 0.072 Uiso 1 1 calc R . .
C16A C 0.9587(3) 0.7085(2) 0.8647(3) 0.0522(17) Uani 1 1 d . . .
H16A H 0.9161 0.7250 0.8487 0.063 Uiso 1 1 calc R . .
C17A C 0.8630(3) 0.55986(17) 0.8977(2) 0.0342(13) Uani 1 1 d . . .
C18A C 0.9332(3) 0.54890(18) 0.9094(2) 0.0448(16) Uani 1 1 d . . .
H18A H 0.9527 0.5570 0.9493 0.054 Uiso 1 1 calc R . .
C19A C 0.9746(3) 0.5257(2) 0.8612(3) 0.060(2) Uani 1 1 d . . .
H19A H 1.0231 0.5193 0.8684 0.073 Uiso 1 1 calc R . .
C20A C 0.9488(4) 0.5125(2) 0.8061(3) 0.072(2) Uani 1 1 d . . .
H20A H 0.9785 0.4962 0.7745 0.086 Uiso 1 1 calc R . .
C21A C 0.8789(4) 0.5221(3) 0.7940(3) 0.073(2) Uani 1 1 d . . .
H21A H 0.8601 0.5126 0.7541 0.088 Uiso 1 1 calc R . .
C22A C 0.8362(3) 0.5457(2) 0.8402(3) 0.0539(18) Uani 1 1 d . . .
H22A H 0.7879 0.5522 0.8321 0.065 Uiso 1 1 calc R . .
C23A C 0.7492(2) 0.5293(2) 0.9753(2) 0.0298(12) Uani 1 1 d . . .
C24A C 0.7761(3) 0.47909(18) 1.0083(2) 0.0327(13) Uani 1 1 d . . .
H24A H 0.8245 0.4782 1.0183 0.039 Uiso 1 1 calc R . .
C25A C 0.7330(2) 0.4297(2) 1.0273(2) 0.0387(13) Uani 1 1 d . . .
H25A H 0.7526 0.3945 1.0484 0.046 Uiso 1 1 calc R . .
C26A C 0.6634(3) 0.4314(3) 1.0158(2) 0.0450(14) Uani 1 1 d . . .
H26A H 0.6336 0.3987 1.0303 0.054 Uiso 1 1 calc R . .
C27A C 0.6366(3) 0.4812(3) 0.9829(3) 0.0576(17) Uani 1 1 d . . .
H27A H 0.5879 0.4821 0.9739 0.069 Uiso 1 1 calc R . .
C28A C 0.6785(3) 0.5304(2) 0.9624(2) 0.0472(15) Uani 1 1 d . . .
H28A H 0.6587 0.5644 0.9396 0.057 Uiso 1 1 calc R . .
C29A C 0.6954(3) 0.6425(2) 1.1038(2) 0.0390(13) Uani 1 1 d . . .
C30A C 0.7032(3) 0.5783(3) 1.1161(2) 0.0551(16) Uani 1 1 d . . .
H30A H 0.7477 0.5592 1.1101 0.066 Uiso 1 1 calc R . .
C31A C 0.6476(4) 0.5413(3) 1.1370(2) 0.065(2) Uani 1 1 d . . .
H31A H 0.6532 0.4974 1.1443 0.078 Uiso 1 1 calc R . .
C32A C 0.5832(3) 0.5714(3) 1.1467(2) 0.0684(19) Uani 1 1 d . . .
H32A H 0.5443 0.5470 1.1600 0.082 Uiso 1 1 calc R . .
C33A C 0.5745(3) 0.6358(3) 1.1375(3) 0.076(2) Uani 1 1 d . . .
H33A H 0.5312 0.6557 1.1467 0.091 Uiso 1 1 calc R . .
C34A C 0.6301(3) 0.6699(3) 1.1149(3) 0.0516(16) Uani 1 1 d . . .
H34A H 0.6239 0.7136 1.1067 0.062 Uiso 1 1 calc R . .
C35A C 0.7751(3) 0.7516(2) 1.1254(2) 0.0377(14) Uani 1 1 d . . .
C36A C 0.7859(3) 0.7374(2) 1.1874(2) 0.0416(14) Uani 1 1 d . . .
H36A H 0.7853 0.6944 1.1999 0.050 Uiso 1 1 calc R . .
C37A C 0.7975(3) 0.7830(2) 1.2317(2) 0.0529(16) Uani 1 1 d . . .
H37A H 0.8052 0.7712 1.2738 0.063 Uiso 1 1 calc R . .
C38A C 0.7979(3) 0.8459(2) 1.2151(3) 0.0571(18) Uani 1 1 d . . .
H38A H 0.8067 0.8777 1.2453 0.069 Uiso 1 1 calc R . .
C39A C 0.7856(3) 0.8615(3) 1.1548(3) 0.075(2) Uani 1 1 d . . .
H39A H 0.7852 0.9047 1.1431 0.090 Uiso 1 1 calc R . .
C40A C 0.7735(3) 0.8156(2) 1.1100(3) 0.0660(19) Uani 1 1 d . . .
H40A H 0.7640 0.8279 1.0684 0.079 Uiso 1 1 calc R . .
C41A C 0.9364(3) 0.7871(2) 1.0211(3) 0.0512(18) Uani 1 1 d . . .
C42A C 0.9445(3) 0.7906(3) 1.0839(4) 0.090(3) Uani 1 1 d . . .
H42A H 0.9300 0.7554 1.1080 0.108 Uiso 1 1 calc R . .
C43A C 0.9726(3) 0.8419(3) 1.1152(4) 0.097(3) Uani 1 1 d . . .
H43A H 0.9795 0.8426 1.1590 0.116 Uiso 1 1 calc R . .
C44A C 0.9900(4) 0.8927(3) 1.0759(4) 0.100(4) Uani 1 1 d . . .
H44A H 1.0092 0.9297 1.0941 0.120 Uiso 1 1 calc R . .
C45A C 0.9808(5) 0.8916(3) 1.0134(4) 0.121(4) Uani 1 1 d . . .
H45A H 0.9927 0.9274 0.9892 0.145 Uiso 1 1 calc R . .
C46A C 0.9544(3) 0.8392(2) 0.9854(3) 0.089(3) Uani 1 1 d . . .
H46A H 0.9483 0.8383 0.9415 0.106 Uiso 1 1 calc R . .
Co2 Co 0.87523(3) 0.13546(2) -0.01128(3) 0.01983(14) Uani 1 1 d . . .
I2 I 0.956829(17) 0.069534(14) -0.076442(17) 0.04558(10) Uani 1 1 d . . .
P1B P 0.79685(6) 0.20363(5) -0.04771(5) 0.0191(3) Uani 1 1 d . . .
P2B P 0.79685(6) 0.09238(4) 0.05248(5) 0.0195(3) Uani 1 1 d . . .
P3B P 0.90857(6) 0.20472(5) 0.06003(6) 0.0210(3) Uani 1 1 d . . .
C1B C 0.7614(2) 0.25209(16) 0.01621(19) 0.0171(10) Uani 1 1 d . . .
H1B1 H 0.7891 0.2915 0.0184 0.021 Uiso 1 1 calc R . .
H1B2 H 0.7128 0.2639 0.0053 0.021 Uiso 1 1 calc R . .
C2B C 0.7328(2) 0.15237(16) 0.08027(19) 0.0184(10) Uani 1 1 d . . .
H2B1 H 0.6914 0.1512 0.0526 0.022 Uiso 1 1 calc R . .
H2B2 H 0.7170 0.1402 0.1225 0.022 Uiso 1 1 calc R . .
C3B C 0.8352(2) 0.22402(16) 0.1116(2) 0.0205(10) Uani 1 1 d . . .
H3B1 H 0.8365 0.1946 0.1474 0.025 Uiso 1 1 calc R . .
H3B2 H 0.8429 0.2670 0.1283 0.025 Uiso 1 1 calc R . .
C4B C 0.7605(2) 0.22167(17) 0.08291(19) 0.0171(9) Uani 1 1 d . . .
C5B C 0.7084(2) 0.25982(18) 0.1224(2) 0.0170(10) Uani 1 1 d . . .
C6B C 0.6400(2) 0.26814(17) 0.1025(2) 0.0226(10) Uani 1 1 d . . .
H6B H 0.6254 0.2485 0.0649 0.027 Uiso 1 1 calc R . .
C7B C 0.5923(2) 0.30423(18) 0.1355(2) 0.0255(11) Uani 1 1 d . . .
H7B H 0.5464 0.3097 0.1196 0.031 Uiso 1 1 calc R . .
C8B C 0.6101(2) 0.33197(19) 0.1904(2) 0.0312(12) Uani 1 1 d . . .
H8B H 0.5774 0.3569 0.2128 0.037 Uiso 1 1 calc R . .
C9B C 0.6773(3) 0.3227(2) 0.2127(2) 0.0377(14) Uani 1 1 d . . .
H9B H 0.6910 0.3416 0.2509 0.045 Uiso 1 1 calc R . .
C10B C 0.7249(2) 0.28620(19) 0.1798(2) 0.0284(12) Uani 1 1 d . . .
H10B H 0.7700 0.2790 0.1971 0.034 Uiso 1 1 calc R . .
C11B C 0.7190(2) 0.16634(18) -0.08193(19) 0.0196(10) Uani 1 1 d . . .
C12B C 0.7245(2) 0.10394(18) -0.1014(2) 0.0250(11) Uani 1 1 d . . .
H12B H 0.7680 0.0825 -0.0979 0.030 Uiso 1 1 calc R . .
C13B C 0.6664(2) 0.0728(2) -0.12608(19) 0.0306(11) Uani 1 1 d . . .
H13B H 0.6704 0.0301 -0.1392 0.037 Uiso 1 1 calc R . .
C14B C 0.6032(2) 0.1037(2) -0.1314(2) 0.0324(12) Uani 1 1 d . . .
H14B H 0.5633 0.0823 -0.1471 0.039 Uiso 1 1 calc R . .
C15B C 0.5988(2) 0.1677(2) -0.1134(2) 0.0341(12) Uani 1 1 d . . .
H15B H 0.5558 0.1899 -0.1180 0.041 Uiso 1 1 calc R . .
C16B C 0.6560(2) 0.19804(17) -0.0892(2) 0.0261(11) Uani 1 1 d . . .
H16B H 0.6525 0.2411 -0.0773 0.031 Uiso 1 1 calc R . .
C17B C 0.7411(2) 0.02754(18) 0.0257(2) 0.0232(11) Uani 1 1 d . . .
C18B C 0.7759(3) -0.02117(18) -0.0068(2) 0.0287(12) Uani 1 1 d . . .
H18B H 0.8255 -0.0213 -0.0096 0.034 Uiso 1 1 calc R . .
C19B C 0.7374(3) -0.0687(2) -0.0345(2) 0.0380(13) Uani 1 1 d . . .
H19B H 0.7609 -0.1012 -0.0566 0.046 Uiso 1 1 calc R . .
C20B C 0.6655(3) -0.0694(2) -0.0306(2) 0.0418(14) Uani 1 1 d . . .
H20B H 0.6395 -0.1019 -0.0505 0.050 Uiso 1 1 calc R . .
C21B C 0.6311(3) -0.0226(2) 0.0025(2) 0.0425(15) Uani 1 1 d . . .
H21B H 0.5816 -0.0234 0.0058 0.051 Uiso 1 1 calc R . .
C22B C 0.6686(2) 0.02480(19) 0.0304(2) 0.0319(13) Uani 1 1 d . . .
H22B H 0.6446 0.0563 0.0534 0.038 Uiso 1 1 calc R . .
C23B C 0.8339(2) 0.05977(17) 0.1245(2) 0.0228(11) Uani 1 1 d . . .
C24B C 0.9052(2) 0.05030(17) 0.1271(2) 0.0307(12) Uani 1 1 d . . .
H24B H 0.9332 0.0581 0.0914 0.037 Uiso 1 1 calc R . .
C25B C 0.9367(3) 0.02895(18) 0.1829(3) 0.0383(14) Uani 1 1 d . . .
H25B H 0.9860 0.0239 0.1848 0.046 Uiso 1 1 calc R . .
C26B C 0.8970(3) 0.0156(2) 0.2340(2) 0.0391(14) Uani 1 1 d . . .
H26B H 0.9185 0.0013 0.2712 0.047 Uiso 1 1 calc R . .
C27B C 0.8247(3) 0.02306(19) 0.2312(2) 0.0385(14) Uani 1 1 d . . .
H27B H 0.7967 0.0135 0.2666 0.046 Uiso 1 1 calc R . .
C28B C 0.7936(2) 0.04441(18) 0.1771(2) 0.0310(12) Uani 1 1 d . . .
H28B H 0.7441 0.0488 0.1754 0.037 Uiso 1 1 calc R . .
C29B C 0.9806(2) 0.18895(18) 0.1150(2) 0.0233(11) Uani 1 1 d . . .
C30B C 1.0374(2) 0.15588(18) 0.0919(2) 0.0299(12) Uani 1 1 d . . .
H30B H 1.0381 0.1428 0.0496 0.036 Uiso 1 1 calc R . .
C31B C 1.0941(2) 0.1416(2) 0.1311(3) 0.0409(15) Uani 1 1 d . . .
H31B H 1.1333 0.1193 0.1153 0.049 Uiso 1 1 calc R . .
C32B C 1.0926(3) 0.1605(2) 0.1935(3) 0.0484(16) Uani 1 1 d . . .
H32B H 1.1308 0.1511 0.2202 0.058 Uiso 1 1 calc R . .
C33B C 1.0360(3) 0.1925(2) 0.2158(2) 0.0453(15) Uani 1 1 d . . .
H33B H 1.0348 0.2049 0.2583 0.054 Uiso 1 1 calc R . .
C34B C 0.9807(2) 0.2069(2) 0.1777(2) 0.0341(13) Uani 1 1 d . . .
H34B H 0.9418 0.2293 0.1941 0.041 Uiso 1 1 calc R . .
C35B C 0.9362(2) 0.28147(17) 0.0272(2) 0.0244(11) Uani 1 1 d . . .
C36B C 0.9666(2) 0.27982(19) -0.0305(2) 0.0375(14) Uani 1 1 d . . .
H36B H 0.9716 0.2406 -0.0514 0.045 Uiso 1 1 calc R . .
C37B C 0.9906(2) 0.3353(2) -0.0591(3) 0.0495(17) Uani 1 1 d . . .
H37B H 1.0115 0.3338 -0.0992 0.059 Uiso 1 1 calc R . .
C38B C 0.9833(3) 0.3919(2) -0.0284(3) 0.0510(19) Uani 1 1 d . . .
H38B H 0.9998 0.4297 -0.0470 0.061 Uiso 1 1 calc R . .
C39B C 0.9525(2) 0.39376(19) 0.0286(3) 0.0399(14) Uani 1 1 d . . .
H39B H 0.9468 0.4331 0.0491 0.048 Uiso 1 1 calc R . .
C40B C 0.9295(2) 0.33924(17) 0.0571(2) 0.0287(12) Uani 1 1 d . . .
H40B H 0.9089 0.3412 0.0973 0.034 Uiso 1 1 calc R . .
C41B C 0.8171(2) 0.26300(17) -0.1070(2) 0.0218(10) Uani 1 1 d . . .
C42B C 0.8535(2) 0.24430(19) -0.1587(2) 0.0354(13) Uani 1 1 d . . .
H42B H 0.8693 0.2019 -0.1613 0.043 Uiso 1 1 calc R . .
C43B C 0.8681(3) 0.2852(2) -0.2073(2) 0.0481(15) Uani 1 1 d . . .
H43B H 0.8918 0.2703 -0.2432 0.058 Uiso 1 1 calc R . .
C44B C 0.8478(3) 0.3479(2) -0.2033(2) 0.0450(15) Uani 1 1 d . . .
H44B H 0.8585 0.3767 -0.2358 0.054 Uiso 1 1 calc R . .
C45B C 0.8119(3) 0.3676(2) -0.1512(2) 0.0469(16) Uani 1 1 d . . .
H45B H 0.7977 0.4104 -0.1480 0.056 Uiso 1 1 calc R . .
C46B C 0.7962(2) 0.32586(19) -0.1035(2) 0.0326(12) Uani 1 1 d . . .
H46B H 0.7710 0.3403 -0.0681 0.039 Uiso 1 1 calc R . .
C1C C 0.8524(5) 1.0482(4) 0.7644(4) 0.055(3) Uiso 0.551(5) 1 d P A 1
H1C1 H 0.8995 1.0630 0.7537 0.083 Uiso 0.551(5) 1 calc PR A 1
H1C2 H 0.8307 1.0779 0.7936 0.083 Uiso 0.551(5) 1 calc PR A 1
H1C3 H 0.8239 1.0456 0.7265 0.083 Uiso 0.551(5) 1 calc PR A 1
C2C C 0.8570(6) 0.9856(4) 0.7933(5) 0.062(3) Uiso 0.551(5) 1 d P A 1
H2C1 H 0.8879 0.9875 0.8303 0.075 Uiso 0.551(5) 1 calc PR A 1
H2C2 H 0.8100 0.9718 0.8071 0.075 Uiso 0.551(5) 1 calc PR A 1
C3C C 0.8865(6) 0.8798(4) 0.7724(5) 0.055(3) Uiso 0.551(5) 1 d P A 1
H3C1 H 0.9140 0.8780 0.8114 0.066 Uiso 0.551(5) 1 calc PR A 1
H3C2 H 0.8386 0.8645 0.7811 0.066 Uiso 0.551(5) 1 calc PR A 1
C4C C 0.9161(9) 0.8449(5) 0.7294(7) 0.092(6) Uiso 0.551(5) 1 d P A 1
H4C1 H 0.8890 0.8478 0.6907 0.137 Uiso 0.551(5) 1 calc PR A 1
H4C2 H 0.9173 0.8009 0.7433 0.137 Uiso 0.551(5) 1 calc PR A 1
H4C3 H 0.9639 0.8598 0.7220 0.137 Uiso 0.551(5) 1 calc PR A 1
O1C O 0.8843(5) 0.9421(4) 0.7496(4) 0.067(3) Uiso 0.551(5) 1 d P A 1
C1D C 0.9193(10) 0.8422(4) 0.7519(6) 0.073(6) Uiso 0.449(5) 1 d PD A 2
H1D1 H 0.8854 0.8147 0.7301 0.087 Uiso 0.449(5) 1 calc PR A 2
H1D2 H 0.9655 0.8210 0.7520 0.087 Uiso 0.449(5) 1 calc PR A 2
C2D C 0.9245(7) 0.9073(4) 0.7190(4) 0.069(5) Uiso 0.449(5) 1 d PD A 2
H2D1 H 0.9740 0.9186 0.7113 0.083 Uiso 0.449(5) 1 calc PR A 2
H2D2 H 0.8994 0.9064 0.6786 0.083 Uiso 0.449(5) 1 calc PR A 2
C3D C 0.8900(7) 0.9552(4) 0.7637(5) 0.030(4) Uiso 0.449(5) 1 d PD A 2
H3D1 H 0.8499 0.9761 0.7431 0.036 Uiso 0.449(5) 1 calc PR A 2
H3D2 H 0.9242 0.9880 0.7760 0.036 Uiso 0.449(5) 1 calc PR A 2
C4D C 0.8645(5) 0.9175(4) 0.8225(4) 0.043(3) Uiso 0.449(5) 1 d PD A 2
H4D1 H 0.8804 0.9386 0.8611 0.052 Uiso 0.449(5) 1 calc PR A 2
H4D2 H 0.8128 0.9149 0.8231 0.052 Uiso 0.449(5) 1 calc PR A 2
O1D O 0.8955(4) 0.8542(3) 0.8174(3) 0.040(2) Uiso 0.449(5) 1 d PD A 2
C1E C 0.6176(6) 0.6183(5) 0.7035(5) 0.269(7) Uiso 1 1 d D . .
H1E1 H 0.6391 0.6581 0.6888 0.322 Uiso 1 1 calc R . .
H1E2 H 0.5735 0.6116 0.6802 0.322 Uiso 1 1 calc R . .
C2E C 0.6710(6) 0.5595(6) 0.6913(4) 0.325(8) Uiso 1 1 d D . .
H2E1 H 0.6562 0.5355 0.6540 0.390 Uiso 1 1 calc R . .
H2E2 H 0.7190 0.5753 0.6843 0.390 Uiso 1 1 calc R . .
C3E C 0.6691(5) 0.5168(3) 0.7491(5) 0.195(5) Uiso 1 1 d D . .
H3E1 H 0.7162 0.5015 0.7611 0.234 Uiso 1 1 calc R . .
H3E2 H 0.6368 0.4806 0.7440 0.234 Uiso 1 1 calc R . .
C4E C 0.6398(4) 0.5679(3) 0.7959(3) 0.109(3) Uiso 1 1 d D . .
H4E1 H 0.6068 0.5469 0.8248 0.131 Uiso 1 1 calc R . .
H4E2 H 0.6793 0.5841 0.8210 0.131 Uiso 1 1 calc R . .
O1E O 0.6035(4) 0.6223(3) 0.7672(5) 0.273(5) Uiso 1 1 d D . .

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
Co1 0.0233(4) 0.0165(3) 0.0279(4) 0.0039(3) -0.0056(3) -0.0008(3)
I1 0.02929(18) 0.02343(14) 0.0389(2) 0.00869(15) -0.01172(16) -0.00038(15)
P1 0.0215(8) 0.0538(9) 0.0919(14) 0.0504(9) -0.0203(9) -0.0113(7)
P2 0.0440(9) 0.0191(6) 0.0263(8) -0.0028(5) -0.0111(7) 0.0110(5)
P3 0.0556(10) 0.0450(8) 0.0192(8) -0.0065(6) -0.0093(7) 0.0303(7)
C1A 0.029(4) 0.129(6) 0.192(9) 0.142(6) -0.050(5) -0.028(4)
C2A 0.135(6) 0.036(3) 0.086(5) -0.024(3) -0.084(5) 0.045(3)
C3A 0.135(6) 0.130(6) 0.021(4) -0.015(4) -0.019(4) 0.112(5)
C4A 0.018(3) 0.014(2) 0.024(3) 0.0021(19) 0.000(2) 0.0006(17)
C5A 0.027(3) 0.0106(19) 0.021(3) -0.0033(18) -0.005(2) 0.0034(18)
C6A 0.031(3) 0.032(3) 0.027(3) 0.001(2) -0.010(2) -0.004(2)
C7A 0.052(4) 0.026(3) 0.038(4) 0.013(2) -0.006(3) -0.014(3)
C8A 0.059(4) 0.020(2) 0.041(4) -0.003(2) -0.035(3) 0.008(3)
C9A 0.039(4) 0.052(3) 0.035(3) -0.021(3) -0.018(3) 0.023(3)
C10A 0.036(3) 0.047(3) 0.024(3) -0.005(2) -0.015(3) 0.013(3)
C11A 0.056(4) 0.039(3) 0.047(4) 0.030(3) -0.027(3) -0.024(3)
C12A 0.026(3) 0.066(3) 0.048(4) 0.032(3) -0.009(3) -0.021(3)
C13A 0.039(4) 0.054(3) 0.039(4) 0.029(3) -0.016(3) -0.022(3)
C14A 0.056(4) 0.050(3) 0.048(4) 0.010(3) -0.010(3) -0.029(3)
C15A 0.104(6) 0.034(3) 0.041(4) 0.019(3) -0.044(4) -0.035(3)
C16A 0.059(5) 0.030(3) 0.068(5) 0.005(3) -0.019(4) -0.024(3)
C17A 0.067(4) 0.011(2) 0.024(3) 0.0042(19) 0.002(3) -0.003(2)
C18A 0.084(5) 0.019(2) 0.031(3) 0.002(2) 0.029(3) 0.008(3)
C19A 0.094(6) 0.029(3) 0.058(5) -0.002(3) 0.033(4) 0.003(3)
C20A 0.131(7) 0.044(3) 0.042(4) -0.011(3) 0.029(5) -0.044(5)
C21A 0.123(7) 0.056(4) 0.041(4) 0.000(3) -0.005(5) -0.046(5)
C22A 0.102(5) 0.031(3) 0.028(3) -0.004(2) 0.012(4) -0.020(3)
C23A 0.024(3) 0.037(3) 0.028(3) -0.017(2) -0.004(2) 0.011(2)
C24A 0.030(3) 0.019(2) 0.049(4) -0.010(2) -0.008(3) 0.002(2)
C25A 0.040(3) 0.022(2) 0.054(4) -0.020(3) -0.004(3) 0.004(3)
C26A 0.042(4) 0.045(3) 0.047(4) -0.017(3) 0.010(3) -0.014(3)
C27A 0.033(4) 0.090(5) 0.050(4) 0.002(4) -0.009(3) -0.009(4)
C28A 0.038(4) 0.062(4) 0.042(4) 0.004(3) -0.011(3) 0.006(3)
C29A 0.039(3) 0.056(3) 0.022(3) -0.015(3) -0.010(3) 0.010(3)
C30A 0.085(5) 0.067(4) 0.014(3) -0.011(3) 0.003(3) 0.029(4)
C31A 0.103(6) 0.072(4) 0.020(3) -0.010(3) 0.012(4) -0.015(4)
C32A 0.060(5) 0.120(6) 0.025(3) -0.034(4) -0.003(3) -0.024(5)
C33A 0.061(5) 0.099(5) 0.068(5) -0.031(4) -0.033(4) 0.024(4)
C34A 0.034(4) 0.067(4) 0.054(4) -0.020(3) -0.012(3) 0.017(3)
C35A 0.058(4) 0.031(3) 0.024(3) 0.003(2) 0.008(3) 0.019(2)
C36A 0.067(4) 0.031(3) 0.026(3) -0.003(2) -0.011(3) 0.004(3)
C37A 0.074(5) 0.052(3) 0.033(4) -0.008(3) -0.017(3) -0.002(3)
C38A 0.072(5) 0.044(3) 0.055(5) -0.026(3) 0.005(4) 0.004(3)
C39A 0.108(6) 0.030(3) 0.087(6) -0.008(4) 0.022(5) 0.016(4)
C40A 0.100(5) 0.051(3) 0.047(4) 0.007(3) 0.010(4) 0.038(3)
C41A 0.017(3) 0.029(3) 0.107(6) 0.026(3) 0.008(4) 0.005(2)
C42A 0.047(4) 0.065(4) 0.158(8) 0.059(5) -0.043(5) -0.028(4)
C43A 0.058(5) 0.077(5) 0.155(8) 0.015(5) -0.015(5) -0.040(4)
C44A 0.067(5) 0.033(3) 0.201(11) -0.004(5) 0.072(7) -0.007(3)
C45A 0.189(10) 0.035(4) 0.138(9) 0.001(5) 0.096(8) -0.005(5)
C46A 0.119(6) 0.026(3) 0.121(7) 0.009(3) 0.072(6) -0.006(4)
Co2 0.0197(4) 0.0162(3) 0.0237(4) 0.0006(3) 0.0028(3) 0.0018(3)
I2 0.0354(2) 0.02687(16) 0.0745(3) -0.01052(18) 0.0237(2) 0.00565(16)
P1B 0.0214(7) 0.0166(5) 0.0193(7) 0.0013(5) 0.0051(5) 0.0025(5)
P2B 0.0208(7) 0.0157(5) 0.0221(7) 0.0018(5) -0.0002(5) -0.0005(5)
P3B 0.0165(7) 0.0189(5) 0.0276(7) 0.0009(5) 0.0000(6) -0.0007(5)
C1B 0.017(2) 0.0111(18) 0.023(3) -0.0017(18) 0.004(2) -0.0001(17)
C2B 0.020(2) 0.020(2) 0.016(2) 0.0024(18) -0.003(2) -0.0010(18)
C3B 0.028(3) 0.0133(19) 0.021(3) 0.0032(19) -0.004(2) -0.0008(18)
C4B 0.018(2) 0.017(2) 0.017(2) -0.0003(18) 0.002(2) -0.0033(17)
C5B 0.015(2) 0.024(2) 0.012(2) 0.0035(18) -0.0008(19) -0.0042(18)
C6B 0.024(3) 0.024(2) 0.020(3) -0.0045(19) 0.006(2) -0.006(2)
C7B 0.019(3) 0.034(3) 0.024(3) -0.002(2) 0.003(2) -0.001(2)
C8B 0.033(3) 0.032(3) 0.029(3) -0.009(2) 0.013(2) 0.001(2)
C9B 0.028(3) 0.055(3) 0.031(3) -0.024(3) 0.003(3) 0.000(3)
C10B 0.026(3) 0.035(3) 0.024(3) -0.008(2) 0.001(2) 0.001(2)
C11B 0.020(3) 0.028(2) 0.011(2) 0.0008(19) 0.006(2) 0.0012(19)
C12B 0.028(3) 0.025(2) 0.021(3) 0.001(2) 0.003(2) 0.008(2)
C13B 0.047(3) 0.022(2) 0.023(3) -0.006(2) -0.001(2) 0.003(2)
C14B 0.021(3) 0.042(3) 0.034(3) -0.010(2) -0.003(2) -0.008(2)
C15B 0.026(3) 0.041(3) 0.035(3) 0.001(3) -0.009(3) 0.009(2)
C16B 0.028(3) 0.017(2) 0.034(3) -0.002(2) 0.000(2) 0.0032(19)
C17B 0.033(3) 0.016(2) 0.020(3) 0.0031(19) -0.004(2) -0.003(2)
C18B 0.041(3) 0.024(2) 0.022(3) 0.006(2) -0.003(2) 0.000(2)
C19B 0.056(4) 0.019(2) 0.039(3) -0.007(2) 0.004(3) -0.004(3)
C20B 0.073(4) 0.021(2) 0.031(3) 0.002(2) -0.013(3) -0.014(3)
C21B 0.030(3) 0.045(3) 0.053(4) -0.001(3) 0.004(3) -0.019(3)
C22B 0.028(3) 0.027(2) 0.041(4) -0.012(2) 0.005(3) -0.007(2)
C23B 0.022(3) 0.013(2) 0.033(3) -0.0037(19) -0.004(2) 0.0006(18)
C24B 0.037(3) 0.020(2) 0.035(3) 0.006(2) -0.001(3) -0.003(2)
C25B 0.034(3) 0.025(2) 0.056(4) 0.004(2) -0.019(3) 0.001(2)
C26B 0.055(4) 0.029(3) 0.034(4) 0.010(2) -0.010(3) 0.001(3)
C27B 0.060(4) 0.030(3) 0.025(3) 0.005(2) -0.008(3) 0.013(3)
C28B 0.032(3) 0.025(2) 0.036(3) 0.005(2) -0.004(3) 0.006(2)
C29B 0.017(3) 0.022(2) 0.031(3) 0.008(2) -0.004(2) -0.0040(18)
C30B 0.018(3) 0.027(2) 0.044(4) 0.002(2) -0.003(2) -0.003(2)
C31B 0.016(3) 0.043(3) 0.064(4) 0.011(3) -0.008(3) 0.004(2)
C32B 0.026(3) 0.062(4) 0.056(4) 0.027(3) -0.012(3) -0.002(3)
C33B 0.035(4) 0.068(4) 0.033(3) 0.007(3) -0.013(3) -0.016(3)
C34B 0.020(3) 0.048(3) 0.035(3) -0.002(3) -0.001(2) 0.001(2)
C35B 0.018(3) 0.019(2) 0.037(3) 0.000(2) -0.004(2) -0.0003(19)
C36B 0.026(3) 0.020(2) 0.067(4) 0.008(2) 0.014(3) 0.001(2)
C37B 0.036(4) 0.047(3) 0.066(5) 0.020(3) 0.022(3) 0.002(3)
C38B 0.026(3) 0.016(2) 0.111(6) 0.015(3) 0.008(3) -0.001(2)
C39B 0.025(3) 0.018(2) 0.077(5) -0.005(2) 0.003(3) 0.000(2)
C40B 0.027(3) 0.019(2) 0.041(3) -0.004(2) 0.002(2) 0.0005(19)
C41B 0.025(3) 0.018(2) 0.022(3) 0.004(2) 0.001(2) -0.0020(18)
C42B 0.054(4) 0.021(2) 0.031(3) -0.002(2) 0.017(3) 0.003(2)
C43B 0.073(4) 0.044(3) 0.027(3) -0.002(3) 0.028(3) 0.005(3)
C44B 0.064(4) 0.033(3) 0.038(3) 0.018(2) 0.028(3) 0.002(3)
C45B 0.074(4) 0.023(2) 0.043(4) 0.013(2) 0.030(3) 0.014(3)
C46B 0.049(3) 0.030(2) 0.019(3) 0.006(2) 0.020(3) 0.011(2)

_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
Co1 P1 2.1953(14) . yes
Co1 P2 2.2052(14) . yes
Co1 P3 2.2219(14) . yes
Co1 I1 2.5304(6) . yes
P1 C11A 1.819(6) . ?
P1 C41A 1.830(6) . ?
P1 C1A 1.857(5) . ?
P2 C17A 1.815(5) . ?
P2 C23A 1.837(5) . ?
P2 C2A 1.855(5) . ?
P3 C29A 1.820(5) . ?
P3 C35A 1.823(5) . ?
P3 C3A 1.845(5) . ?
C1A C4A 1.497(6) . ?
C2A C4A 1.492(5) . ?
C3A C4A 1.506(7) . ?
C4A C5A 1.554(5) . ?
C5A C6A 1.389(6) . ?
C5A C10A 1.395(6) . ?
C6A C7A 1.397(6) . ?
C7A C8A 1.360(6) . ?
C8A C9A 1.384(7) . ?
C9A C10A 1.394(6) . ?
C11A C16A 1.352(7) . ?
C11A C12A 1.396(6) . ?
C12A C13A 1.360(7) . ?
C13A C14A 1.367(7) . ?
C14A C15A 1.403(7) . ?
C15A C16A 1.377(7) . ?
C17A C22A 1.371(6) . ?
C17A C18A 1.384(6) . ?
C18A C19A 1.393(6) . ?
C19A C20A 1.312(8) . ?
C20A C21A 1.376(9) . ?
C21A C22A 1.378(8) . ?
C23A C24A 1.379(6) . ?
C23A C28A 1.380(6) . ?
C24A C25A 1.394(6) . ?
C25A C26A 1.354(6) . ?
C26A C27A 1.370(7) . ?
C27A C28A 1.387(7) . ?
C29A C30A 1.394(6) . ?
C29A C34A 1.398(6) . ?
C30A C31A 1.395(7) . ?
C31A C32A 1.403(7) . ?
C32A C33A 1.389(8) . ?
C33A C34A 1.373(7) . ?
C35A C36A 1.381(6) . ?
C35A C40A 1.397(6) . ?
C36A C37A 1.376(6) . ?
C37A C38A 1.380(6) . ?
C38A C39A 1.357(8) . ?
C39A C40A 1.388(7) . ?
C41A C42A 1.361(8) . ?
C41A C46A 1.389(7) . ?
C42A C43A 1.387(8) . ?
C43A C44A 1.410(8) . ?
C44A C45A 1.353(11) . ?
C45A C46A 1.360(9) . ?
Co2 P3B 2.2160(13) . yes
Co2 P1B 2.2239(12) . yes
Co2 P2B 2.2259(13) . yes
Co2 I2 2.5192(6) . yes
P1B C41B 1.832(4) . ?
P1B C11B 1.838(4) . ?
P1B C1B 1.844(4) . ?
P2B C17B 1.832(4) . ?
P2B C23B 1.837(5) . ?
P2B C2B 1.863(4) . ?
P3B C3B 1.834(4) . ?
P3B C29B 1.845(4) . ?
P3B C35B 1.851(4) . ?
C1B C4B 1.572(5) . ?
C2B C4B 1.563(5) . ?
C3B C4B 1.555(5) . ?
C4B C5B 1.539(5) . ?
C5B C6B 1.387(5) . ?
C5B C10B 1.391(6) . ?
C6B C7B 1.386(5) . ?
C7B C8B 1.362(6) . ?
C8B C9B 1.383(6) . ?
C9B C10B 1.387(6) . ?
C11B C16B 1.387(5) . ?
C11B C12B 1.392(5) . ?
C12B C13B 1.397(6) . ?
C13B C14B 1.378(6) . ?
C14B C15B 1.415(5) . ?
C15B C16B 1.371(5) . ?
C17B C22B 1.390(6) . ?
C17B C18B 1.413(6) . ?
C18B C19B 1.382(6) . ?
C19B C20B 1.376(6) . ?
C20B C21B 1.386(6) . ?
C21B C22B 1.373(6) . ?
C23B C24B 1.378(6) . ?
C23B C28B 1.407(6) . ?
C24B C25B 1.417(6) . ?
C25B C26B 1.364(7) . ?
C26B C27B 1.391(6) . ?
C27B C28B 1.383(6) . ?
C29B C30B 1.384(6) . ?
C29B C34B 1.399(6) . ?
C30B C31B 1.405(6) . ?
C31B C32B 1.400(7) . ?
C32B C33B 1.363(6) . ?
C33B C34B 1.371(6) . ?
C35B C36B 1.368(6) . ?
C35B C40B 1.390(5) . ?
C36B C37B 1.405(6) . ?
C37B C38B 1.376(7) . ?
C38B C39B 1.360(7) . ?
C39B C40B 1.380(5) . ?
C41B C42B 1.370(6) . ?
C41B C46B 1.393(5) . ?
C42B C43B 1.385(6) . ?
C43B C44B 1.388(5) . ?
C44B C45B 1.376(6) . ?
C45B C46B 1.389(6) . ?
C1C C2C 1.469(11) . ?
C2C O1C 1.416(12) . ?
C3C C4C 1.312(14) . ?
C3C O1C 1.410(11) . ?
C1D O1D 1.502(8) . ?
C1D C2D 1.555(8) . ?
C2D C3D 1.547(8) . ?
C3D C4D 1.572(8) . ?
C4D O1D 1.471(7) . ?
C1E O1E 1.397(8) . ?
C1E C2E 1.633(8) . ?
C2E C3E 1.538(8) . ?
C3E C4E 1.581(7) . ?
C4E O1E 1.479(6) . ?

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
P1 Co1 P2 91.39(6) . . yes
P1 Co1 P3 92.01(6) . . yes
P2 Co1 P3 92.27(5) . . yes
P1 Co1 I1 122.66(4) . . yes
P2 Co1 I1 122.85(4) . . yes
P3 Co1 I1 126.16(4) . . yes
C11A P1 C41A 99.7(2) . . ?
C11A P1 C1A 106.2(3) . . ?
C41A P1 C1A 99.9(3) . . ?
C11A P1 Co1 116.31(16) . . ?
C41A P1 Co1 121.0(2) . . ?
C1A P1 Co1 111.51(17) . . ?
C17A P2 C23A 100.81(19) . . ?
C17A P2 C2A 100.9(3) . . ?
C23A P2 C2A 106.5(3) . . ?
C17A P2 Co1 118.93(18) . . ?
C23A P2 Co1 116.73(16) . . ?
C2A P2 Co1 111.15(16) . . ?
C29A P3 C35A 100.9(2) . . ?
C29A P3 C3A 99.6(3) . . ?
C35A P3 C3A 105.3(2) . . ?
C29A P3 Co1 119.20(17) . . ?
C35A P3 Co1 118.70(17) . . ?
C3A P3 Co1 110.65(18) . . ?
C4A C1A P1 119.3(3) . . ?
C4A C2A P2 120.2(4) . . ?
C4A C3A P3 120.5(4) . . ?
C2A C4A C1A 113.8(5) . . ?
C2A C4A C3A 109.6(4) . . ?
C1A C4A C3A 110.2(5) . . ?
C2A C4A C5A 106.1(4) . . ?
C1A C4A C5A 107.9(3) . . ?
C3A C4A C5A 109.0(4) . . ?
C6A C5A C10A 117.4(4) . . ?
C6A C5A C4A 121.3(4) . . ?
C10A C5A C4A 121.3(4) . . ?
C5A C6A C7A 119.9(5) . . ?
C8A C7A C6A 122.7(5) . . ?
C7A C8A C9A 117.9(5) . . ?
C8A C9A C10A 120.4(5) . . ?
C9A C10A C5A 121.6(5) . . ?
C16A C11A C12A 117.5(6) . . ?
C16A C11A P1 124.8(5) . . ?
C12A C11A P1 117.5(4) . . ?
C13A C12A C11A 122.3(5) . . ?
C12A C13A C14A 120.5(6) . . ?
C13A C14A C15A 117.4(6) . . ?
C16A C15A C14A 121.4(6) . . ?
C11A C16A C15A 120.8(6) . . ?
C22A C17A C18A 119.2(5) . . ?
C22A C17A P2 122.6(5) . . ?
C18A C17A P2 118.2(4) . . ?
C17A C18A C19A 118.3(5) . . ?
C20A C19A C18A 122.2(7) . . ?
C19A C20A C21A 120.2(7) . . ?
C22A C21A C20A 119.4(7) . . ?
C17A C22A C21A 120.6(6) . . ?
C24A C23A C28A 118.7(5) . . ?
C24A C23A P2 116.0(4) . . ?
C28A C23A P2 125.0(4) . . ?
C23A C24A C25A 120.8(5) . . ?
C26A C25A C24A 120.4(5) . . ?
C25A C26A C27A 118.9(5) . . ?
C26A C27A C28A 121.8(5) . . ?
C23A C28A C27A 119.3(5) . . ?
C30A C29A C34A 118.0(5) . . ?
C30A C29A P3 120.2(4) . . ?
C34A C29A P3 121.7(4) . . ?
C29A C30A C31A 121.9(5) . . ?
C30A C31A C32A 117.3(6) . . ?
C33A C32A C31A 122.1(6) . . ?
C34A C33A C32A 118.4(6) . . ?
C33A C34A C29A 122.1(5) . . ?
C36A C35A C40A 116.3(5) . . ?
C36A C35A P3 118.7(3) . . ?
C40A C35A P3 124.9(4) . . ?
C37A C36A C35A 122.5(5) . . ?
C36A C37A C38A 120.2(5) . . ?
C39A C38A C37A 118.7(5) . . ?
C38A C39A C40A 121.4(5) . . ?
C39A C40A C35A 120.9(6) . . ?
C42A C41A C46A 118.4(6) . . ?
C42A C41A P1 121.2(4) . . ?
C46A C41A P1 120.3(6) . . ?
C41A C42A C43A 124.6(6) . . ?
C42A C43A C44A 113.6(8) . . ?
C45A C44A C43A 123.3(8) . . ?
C44A C45A C46A 120.2(7) . . ?
C45A C46A C41A 119.8(7) . . ?
P3B Co2 P1B 90.36(5) . . yes
P3B Co2 P2B 92.28(5) . . yes
P1B Co2 P2B 91.73(5) . . yes
P3B Co2 I2 125.04(4) . . yes
P1B Co2 I2 125.59(4) . . yes
P2B Co2 I2 122.06(3) . . yes
C41B P1B C11B 100.82(19) . . ?
C41B P1B C1B 102.28(18) . . ?
C11B P1B C1B 103.94(18) . . ?
C41B P1B Co2 123.33(14) . . ?
C11B P1B Co2 113.96(13) . . ?
C1B P1B Co2 110.31(14) . . ?
C17B P2B C23B 101.87(18) . . ?
C17B P2B C2B 103.38(19) . . ?
C23B P2B C2B 103.89(19) . . ?
C17B P2B Co2 120.40(15) . . ?
C23B P2B Co2 114.43(15) . . ?
C2B P2B Co2 111.04(12) . . ?
C3B P3B C29B 102.9(2) . . ?
C3B P3B C35B 104.64(18) . . ?
C29B P3B C35B 100.99(19) . . ?
C3B P3B Co2 110.26(13) . . ?
C29B P3B Co2 122.51(14) . . ?
C35B P3B Co2 113.64(15) . . ?
C4B C1B P1B 117.0(2) . . ?
C4B C2B P2B 115.5(3) . . ?
C4B C3B P3B 117.0(3) . . ?
C5B C4B C3B 111.0(3) . . ?
C5B C4B C2B 107.2(3) . . ?
C3B C4B C2B 110.8(3) . . ?
C5B C4B C1B 107.1(3) . . ?
C3B C4B C1B 109.8(3) . . ?
C2B C4B C1B 110.9(3) . . ?
C6B C5B C10B 115.9(4) . . ?
C6B C5B C4B 120.4(4) . . ?
C10B C5B C4B 123.7(4) . . ?
C7B C6B C5B 122.1(4) . . ?
C8B C7B C6B 121.3(4) . . ?
C7B C8B C9B 118.0(4) . . ?
C8B C9B C10B 120.8(5) . . ?
C9B C10B C5B 121.8(4) . . ?
C16B C11B C12B 119.5(4) . . ?
C16B C11B P1B 122.6(3) . . ?
C12B C11B P1B 117.9(3) . . ?
C11B C12B C13B 120.3(4) . . ?
C14B C13B C12B 120.2(4) . . ?
C13B C14B C15B 119.1(4) . . ?
C16B C15B C14B 120.4(4) . . ?
C15B C16B C11B 120.5(4) . . ?
C22B C17B C18B 118.3(4) . . ?
C22B C17B P2B 126.0(3) . . ?
C18B C17B P2B 115.5(3) . . ?
C19B C18B C17B 119.7(5) . . ?
C20B C19B C18B 120.9(5) . . ?
C19B C20B C21B 119.7(5) . . ?
C22B C21B C20B 120.1(5) . . ?
C21B C22B C17B 121.3(4) . . ?
C24B C23B C28B 118.4(4) . . ?
C24B C23B P2B 118.1(4) . . ?
C28B C23B P2B 123.6(3) . . ?
C23B C24B C25B 120.1(5) . . ?
C26B C25B C24B 120.7(5) . . ?
C25B C26B C27B 119.7(5) . . ?
C28B C27B C26B 120.0(5) . . ?
C27B C28B C23B 121.1(5) . . ?
C30B C29B C34B 118.9(4) . . ?
C30B C29B P3B 116.5(4) . . ?
C34B C29B P3B 124.6(4) . . ?
C29B C30B C31B 119.8(5) . . ?
C32B C31B C30B 119.8(5) . . ?
C33B C32B C31B 119.7(5) . . ?
C32B C33B C34B 120.8(5) . . ?
C33B C34B C29B 121.0(5) . . ?
C36B C35B C40B 118.8(4) . . ?
C36B C35B P3B 116.4(3) . . ?
C40B C35B P3B 124.8(4) . . ?
C35B C36B C37B 120.9(4) . . ?
C38B C37B C36B 119.1(5) . . ?
C39B C38B C37B 120.1(5) . . ?
C38B C39B C40B 120.9(4) . . ?
C39B C40B C35B 120.2(4) . . ?
C42B C41B C46B 117.8(4) . . ?
C42B C41B P1B 118.2(3) . . ?
C46B C41B P1B 124.0(3) . . ?
C41B C42B C43B 122.1(4) . . ?
C42B C43B C44B 119.8(4) . . ?
C45B C44B C43B 118.7(4) . . ?
C44B C45B C46B 121.0(4) . . ?
C45B C46B C41B 120.5(4) . . ?
O1C C2C C1C 109.2(9) . . ?
C4C C3C O1C 107.3(11) . . ?
C3C O1C C2C 113.0(9) . . ?
O1D C1D C2D 107.2(5) . . ?
C3D C2D C1D 105.9(5) . . ?
C2D C3D C4D 107.3(5) . . ?
O1D C4D C3D 106.3(5) . . ?
C4D O1D C1D 110.3(5) . . ?
O1E C1E C2E 108.8(5) . . ?
C3E C2E C1E 107.8(5) . . ?
C2E C3E C4E 96.8(4) . . ?
O1E C4E C3E 115.8(5) . . ?
C1E O1E C4E 105.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         2.176
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.115

# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: PLAT213_ALERT_2_A Atom C1A has ADP max/min Ratio ..... 6.7 prola
PROBLEM: PLAT241_ALERT_2_A Check High Ueq Compared to Neighbors for C1A
PROBLEM: PLAT241_ALERT_2_A Check High Ueq Compared to Neighbors for C2A
PROBLEM: PLAT241_ALERT_2_A Check High Ueq Compared to Neighbors for C3A
RESPONSE: In the second molecule in the unit cell, there is disorder with
respect to the twisting of the methylene carbons bonded to the
phosphorous atoms. This twisting disorder leads to the high Ueq values
noted above. As a result the bond from the methylene carbons to the
phosphorous are slightly shorter than in the other P3-Co-I molecule; ESDs
remain comparable in both molecules. The disordered solvent molecules are
also a factor. The presence of the properly ordered molecule directly
adjacent gives a high degree of confidence as to the validity of the
structure.
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# end Validation Reply Form