# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_g:\frames\coqu\work\coqu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Co(quinoline)2I2
_chemical_melting_point          ?
_chemical_formula_moiety         C18
_chemical_formula_sum            'C18 H14 Co I2 N2'
_chemical_formula_weight         571.04

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_int_tables_number      14


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

_cell_length_a                   7.9139(16)
_cell_length_b                   15.284(3)
_cell_length_c                   14.611(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.99(3)
_cell_angle_gamma                90.00
_cell_volume                     1766.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076
_exptl_absorpt_coefficient_mu    4.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5887
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker AXS Scale, SADABS (Bruker 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20501
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.53
_reflns_number_total             4072
_reflns_number_gt                3486
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEXII (Bruker 2008)'
_computing_cell_refinement       'SAINT v7.60A (Bruker 2008)'
_computing_data_reduction        'SAINT v7.60A, XPREP v2008/2 (Bruker 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0205P)²+2.1551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4072
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0560
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_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
I1 I 0.16568(3) 0.214044(14) 0.644512(15) 0.01995(6) Uani 1 1 d . . .
I2 I 0.52745(3) 0.250050(14) 0.856490(15) 0.01990(6) Uani 1 1 d . . .
Co1 Co 0.48123(5) 0.24129(3) 0.68171(3) 0.01514(10) Uani 1 1 d . . .
C2 C 0.8079(4) 0.0196(2) 0.6464(2) 0.0239(8) Uani 1 1 d . . .
H2 H 0.8765 -0.0139 0.6874 0.029 Uiso 1 1 calc R . .
C14 C 0.3979(4) 0.6034(2) 0.6230(2) 0.0207(7) Uani 1 1 d . . .
H14 H 0.3503 0.6604 0.6215 0.025 Uiso 1 1 calc R . .
C18 C 0.6335(4) 0.5066(2) 0.6012(2) 0.0173(7) Uani 1 1 d . . .
N1 N 0.6197(3) 0.14199(17) 0.62528(18) 0.0168(6) Uani 1 1 d . . .
C17 C 0.5342(4) 0.4338(2) 0.6276(2) 0.0162(7) Uani 1 1 d . . .
C16 C 0.3640(4) 0.4486(2) 0.6526(2) 0.0198(7) Uani 1 1 d . . .
H16 H 0.2950 0.4009 0.6705 0.024 Uiso 1 1 calc R . .
C7 C 0.5141(4) 0.1768(2) 0.4731(2) 0.0207(7) Uani 1 1 d . . .
H7 H 0.4548 0.2255 0.4971 0.025 Uiso 1 1 calc R . .
C3 C 0.7988(4) -0.0014(2) 0.5559(3) 0.0229(8) Uani 1 1 d . . .
H3 H 0.8577 -0.0509 0.5335 0.027 Uiso 1 1 calc R . .
C6 C 0.5040(4) 0.1584(2) 0.3819(2) 0.0211(7) Uani 1 1 d . . .
H6 H 0.4377 0.1948 0.3427 0.025 Uiso 1 1 calc R . .
C1 C 0.7151(4) 0.0910(2) 0.6785(2) 0.0207(7) Uani 1 1 d . . .
H1 H 0.7208 0.1037 0.7421 0.025 Uiso 1 1 calc R . .
N2 N 0.5983(3) 0.35031(17) 0.62995(19) 0.0171(6) Uani 1 1 d . . .
C8 C 0.6129(4) 0.1234(2) 0.5321(2) 0.0171(7) Uani 1 1 d . . .
C13 C 0.5607(4) 0.5906(2) 0.5986(2) 0.0195(7) Uani 1 1 d . . .
H13 H 0.6265 0.6391 0.5795 0.023 Uiso 1 1 calc R . .
C4 C 0.6867(4) 0.0337(2) 0.4004(2) 0.0226(7) Uani 1 1 d . . .
H4 H 0.7447 -0.0148 0.3751 0.027 Uiso 1 1 calc R . .
C11 C 0.8667(4) 0.4082(2) 0.5836(2) 0.0231(7) Uani 1 1 d . . .
H11 H 0.9814 0.3969 0.5698 0.028 Uiso 1 1 calc R . .
C5 C 0.5901(5) 0.0864(2) 0.3449(2) 0.0245(8) Uani 1 1 d . . .
H5 H 0.5810 0.0744 0.2812 0.029 Uiso 1 1 calc R . .
C15 C 0.2995(4) 0.5313(2) 0.6508(2) 0.0211(7) Uani 1 1 d . . .
H15 H 0.1861 0.5406 0.6686 0.025 Uiso 1 1 calc R . .
C10 C 0.7598(4) 0.3400(2) 0.6075(2) 0.0211(7) Uani 1 1 d . . .
H10 H 0.8047 0.2823 0.6079 0.025 Uiso 1 1 calc R . .
C9 C 0.7007(4) 0.0511(2) 0.4955(2) 0.0187(7) Uani 1 1 d . . .
C12 C 0.8054(4) 0.4917(2) 0.5801(2) 0.0224(7) Uani 1 1 d . . .
H12 H 0.8767 0.5391 0.5638 0.027 Uiso 1 1 calc R . .


_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
I1 Co1 2.5804(7) . ?
I2 Co1 2.5769(7) . ?
Co1 N1 2.053(3) . ?
Co1 N2 2.057(3) . ?
C2 C3 1.361(5) . ?
C2 C1 1.401(5) . ?
C14 C13 1.357(5) . ?
C14 C15 1.413(5) . ?
C18 C13 1.407(4) . ?
C18 C12 1.418(5) . ?
C18 C17 1.420(4) . ?
N1 C1 1.327(4) . ?
N1 C8 1.391(4) . ?
C17 N2 1.373(4) . ?
C17 C16 1.420(5) . ?
C16 C15 1.362(5) . ?
C7 C6 1.363(5) . ?
C7 C8 1.412(5) . ?
C3 C9 1.415(5) . ?
C6 C5 1.407(5) . ?
N2 C10 1.334(4) . ?
C8 C9 1.416(4) . ?
C4 C5 1.368(5) . ?
C4 C9 1.417(5) . ?
C11 C12 1.366(5) . ?
C11 C10 1.392(5) . ?

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
N1 Co1 N2 101.79(11) . . ?
N1 Co1 I2 111.64(8) . . ?
N2 Co1 I2 105.38(8) . . ?
N1 Co1 I1 108.50(8) . . ?
N2 Co1 I1 119.58(8) . . ?
I2 Co1 I1 109.72(3) . . ?
C3 C2 C1 119.3(3) . . ?
C13 C14 C15 119.6(3) . . ?
C13 C18 C12 122.3(3) . . ?
C13 C18 C17 119.6(3) . . ?
C12 C18 C17 118.1(3) . . ?
C1 N1 C8 117.7(3) . . ?
C1 N1 Co1 120.1(2) . . ?
C8 N1 Co1 122.2(2) . . ?
N2 C17 C16 119.6(3) . . ?
N2 C17 C18 121.9(3) . . ?
C16 C17 C18 118.5(3) . . ?
C15 C16 C17 120.0(3) . . ?
C6 C7 C8 120.0(3) . . ?
C2 C3 C9 119.5(3) . . ?
C7 C6 C5 121.1(3) . . ?
N1 C1 C2 123.9(3) . . ?
C10 N2 C17 117.3(3) . . ?
C10 N2 Co1 115.7(2) . . ?
C17 N2 Co1 126.4(2) . . ?
N1 C8 C7 119.4(3) . . ?
N1 C8 C9 121.2(3) . . ?
C7 C8 C9 119.4(3) . . ?
C14 C13 C18 120.9(3) . . ?
C5 C4 C9 120.3(3) . . ?
C12 C11 C10 119.5(3) . . ?
C4 C5 C6 120.1(3) . . ?
C16 C15 C14 121.4(3) . . ?
N2 C10 C11 124.2(3) . . ?
C3 C9 C8 118.3(3) . . ?
C3 C9 C4 122.6(3) . . ?
C8 C9 C4 119.1(3) . . ?
C11 C12 C18 118.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.119
_database_code_depnum_ccdc_archive 'CCDC 1003633'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_g:\frames\apex23\cop_2\work\cop

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Co(PPh3)2I2
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 Co I2 P2'
_chemical_formula_sum            'C36 H30 Co I2 P2'
_chemical_formula_weight         837.27

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_int_tables_number      14

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

_cell_length_a                   19.165(4)
_cell_length_b                   10.198(2)
_cell_length_c                   17.929(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.23(3)
_cell_angle_gamma                90.00
_cell_volume                     3243.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Reddish
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1636
_exptl_absorpt_coefficient_mu    2.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker AXS Scale, SADABS (Bruker 2008)'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37469
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         27.60
_reflns_number_total             7504
_reflns_number_gt                6602
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEXII (Bruker 2008)'
_computing_cell_refinement       'SAINT v7.60A (Bruker 2008)'
_computing_data_reduction        'SAINT v7.60A, XPREP v2008/2 (Bruker 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0212P)²+2.1864P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7504
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
I1 I 0.106506(8) 0.274318(14) 0.391388(9) 0.02612(5) Uani 1 1 d . . .
I2 I 0.334446(10) 0.207394(16) 0.429180(11) 0.03675(5) Uani 1 1 d . . .
Co1 Co 0.236731(16) 0.37635(3) 0.431758(17) 0.01873(7) Uani 1 1 d . . .
P2 P 0.22219(3) 0.55216(5) 0.33892(3) 0.01782(11) Uani 1 1 d . . .
P1 P 0.27326(3) 0.46813(5) 0.56519(3) 0.01832(11) Uani 1 1 d . . .
C4 C 0.44365(14) 0.2266(3) 0.76929(15) 0.0326(6) Uani 1 1 d . . .
H4 H 0.4768 0.1771 0.8133 0.039 Uiso 1 1 calc R . .
C25 C 0.17388(12) 0.5113(2) 0.23259(12) 0.0187(4) Uani 1 1 d . . .
C24 C 0.30906(14) 0.7667(2) 0.32130(14) 0.0294(5) Uani 1 1 d . . .
H24 H 0.2633 0.8149 0.3008 0.035 Uiso 1 1 calc R . .
C31 C 0.16149(12) 0.6781(2) 0.35492(12) 0.0192(4) Uani 1 1 d . . .
C7 C 0.19990(12) 0.4869(2) 0.60627(13) 0.0204(4) Uani 1 1 d . . .
C8 C 0.21310(13) 0.4590(2) 0.68670(13) 0.0239(5) Uani 1 1 d . . .
H8 H 0.2606 0.4249 0.7209 0.029 Uiso 1 1 calc R . .
C13 C 0.31244(12) 0.6328(2) 0.57313(12) 0.0212(4) Uani 1 1 d . . .
C14 C 0.37050(13) 0.6542(2) 0.54590(13) 0.0275(5) Uani 1 1 d . . .
H14 H 0.3918 0.5823 0.5282 0.033 Uiso 1 1 calc R . .
C32 C 0.19043(13) 0.7893(2) 0.40159(13) 0.0225(4) Uani 1 1 d . . .
H32 H 0.2434 0.8013 0.4264 0.027 Uiso 1 1 calc R . .
C18 C 0.28273(14) 0.7393(2) 0.60072(14) 0.0281(5) Uani 1 1 d . . .
H18 H 0.2441 0.7255 0.6210 0.034 Uiso 1 1 calc R . .
C21 C 0.44175(15) 0.6251(3) 0.37461(18) 0.0411(7) Uani 1 1 d . . .
H21 H 0.4872 0.5758 0.3916 0.049 Uiso 1 1 calc R . .
C30 C 0.14108(13) 0.6105(2) 0.17612(13) 0.0245(5) Uani 1 1 d . . .
H30 H 0.1433 0.6991 0.1933 0.029 Uiso 1 1 calc R . .
C36 C 0.08346(13) 0.6587(2) 0.32205(13) 0.0243(5) Uani 1 1 d . . .
H36 H 0.0630 0.5820 0.2915 0.029 Uiso 1 1 calc R . .
C19 C 0.30795(13) 0.6358(2) 0.34275(13) 0.0225(4) Uani 1 1 d . . .
C3 C 0.45700(14) 0.3586(3) 0.76328(15) 0.0319(5) Uani 1 1 d . . .
H3 H 0.5001 0.3989 0.8023 0.038 Uiso 1 1 calc R . .
C33 C 0.14211(14) 0.8826(2) 0.41203(14) 0.0282(5) Uani 1 1 d . . .
H33 H 0.1621 0.9595 0.4426 0.034 Uiso 1 1 calc R . .
C34 C 0.06491(14) 0.8636(2) 0.37798(14) 0.0298(5) Uani 1 1 d . . .
H34 H 0.0319 0.9278 0.3849 0.036 Uiso 1 1 calc R . .
C16 C 0.36640(15) 0.8857(3) 0.56983(15) 0.0378(6) Uani 1 1 d . . .
H16 H 0.3841 0.9721 0.5676 0.045 Uiso 1 1 calc R . .
C1 C 0.34506(12) 0.3736(2) 0.64272(12) 0.0202(4) Uani 1 1 d . . .
C26 C 0.17043(12) 0.3823(2) 0.20661(13) 0.0225(4) Uani 1 1 d . . .
H26 H 0.1928 0.3145 0.2444 0.027 Uiso 1 1 calc R . .
C28 C 0.10191(13) 0.4505(2) 0.07002(13) 0.0247(5) Uani 1 1 d . . .
H28 H 0.0773 0.4298 0.0145 0.030 Uiso 1 1 calc R . .
C6 C 0.33320(14) 0.2392(2) 0.64792(14) 0.0273(5) Uani 1 1 d . . .
H6 H 0.2914 0.1975 0.6078 0.033 Uiso 1 1 calc R . .
C17 C 0.30967(15) 0.8652(2) 0.59844(15) 0.0358(6) Uani 1 1 d . . .
H17 H 0.2890 0.9374 0.6166 0.043 Uiso 1 1 calc R . .
C29 C 0.10549(14) 0.5796(2) 0.09564(13) 0.0273(5) Uani 1 1 d . . .
H29 H 0.0833 0.6471 0.0575 0.033 Uiso 1 1 calc R . .
C9 C 0.15734(14) 0.4809(2) 0.71729(14) 0.0290(5) Uani 1 1 d . . .
H9 H 0.1665 0.4607 0.7719 0.035 Uiso 1 1 calc R . .
C27 C 0.13426(13) 0.3523(2) 0.12540(14) 0.0261(5) Uani 1 1 d . . .
H27 H 0.1318 0.2639 0.1079 0.031 Uiso 1 1 calc R . .
C35 C 0.03583(14) 0.7518(2) 0.33410(15) 0.0301(5) Uani 1 1 d . . .
H35 H -0.0171 0.7382 0.3119 0.036 Uiso 1 1 calc R . .
C2 C 0.40760(12) 0.4324(2) 0.70039(13) 0.0253(5) Uani 1 1 d . . .
H2 H 0.4166 0.5234 0.6968 0.030 Uiso 1 1 calc R . .
C15 C 0.39758(15) 0.7804(3) 0.54440(15) 0.0355(6) Uani 1 1 d . . .
H15 H 0.4374 0.7944 0.5260 0.043 Uiso 1 1 calc R . .
C5 C 0.38251(15) 0.1667(2) 0.71173(14) 0.0314(5) Uani 1 1 d . . .
H5 H 0.3740 0.0756 0.7157 0.038 Uiso 1 1 calc R . .
C12 C 0.12988(12) 0.5372(2) 0.55677(14) 0.0255(5) Uani 1 1 d . . .
H12 H 0.1198 0.5559 0.5018 0.031 Uiso 1 1 calc R . .
C20 C 0.37516(13) 0.5644(2) 0.36830(15) 0.0312(5) Uani 1 1 d . . .
H20 H 0.3751 0.4742 0.3814 0.037 Uiso 1 1 calc R . .
C22 C 0.44288(16) 0.7558(3) 0.35660(18) 0.0422(7) Uani 1 1 d . . .
H22 H 0.4891 0.7971 0.3627 0.051 Uiso 1 1 calc R . .
C23 C 0.37639(16) 0.8274(3) 0.32957(16) 0.0373(6) Uani 1 1 d . . .
H23 H 0.3770 0.9176 0.3168 0.045 Uiso 1 1 calc R . .
C11 C 0.07494(13) 0.5598(2) 0.58837(15) 0.0301(5) Uani 1 1 d . . .
H11 H 0.0275 0.5949 0.5548 0.036 Uiso 1 1 calc R . .
C10 C 0.08861(14) 0.5320(2) 0.66795(15) 0.0312(5) Uani 1 1 d . . .
H10 H 0.0507 0.5480 0.6889 0.037 Uiso 1 1 calc R . .


_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
I1 Co1 2.5434(6) . ?
I2 Co1 2.5581(5) . ?
Co1 P2 2.3899(7) . ?
Co1 P1 2.4129(8) . ?
P2 C25 1.825(2) . ?
P2 C31 1.827(2) . ?
P2 C19 1.830(2) . ?
P1 C1 1.818(2) . ?
P1 C13 1.823(2) . ?
P1 C7 1.827(2) . ?
C4 C5 1.377(4) . ?
C4 C3 1.382(4) . ?
C25 C26 1.388(3) . ?
C25 C30 1.401(3) . ?
C24 C23 1.388(4) . ?
C24 C19 1.392(3) . ?
C31 C32 1.394(3) . ?
C31 C36 1.399(3) . ?
C7 C12 1.397(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.391(3) . ?
C13 C14 1.391(3) . ?
C13 C18 1.400(3) . ?
C14 C15 1.392(3) . ?
C32 C33 1.389(3) . ?
C18 C17 1.390(3) . ?
C21 C22 1.373(4) . ?
C21 C20 1.384(4) . ?
C30 C29 1.379(3) . ?
C36 C35 1.389(3) . ?
C19 C20 1.397(3) . ?
C3 C2 1.388(3) . ?
C33 C34 1.384(3) . ?
C34 C35 1.378(3) . ?
C16 C17 1.382(4) . ?
C16 C15 1.387(4) . ?
C1 C2 1.388(3) . ?
C1 C6 1.399(3) . ?
C26 C27 1.389(3) . ?
C28 C27 1.381(3) . ?
C28 C29 1.387(3) . ?
C6 C5 1.390(3) . ?
C9 C10 1.381(3) . ?
C12 C11 1.391(3) . ?
C22 C23 1.387(4) . ?
C11 C10 1.379(4) . ?

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
P2 Co1 P1 108.25(3) . . ?
P2 Co1 I1 105.39(3) . . ?
P1 Co1 I1 109.04(3) . . ?
P2 Co1 I2 112.70(2) . . ?
P1 Co1 I2 109.84(3) . . ?
I1 Co1 I2 111.443(19) . . ?
C25 P2 C31 102.90(10) . . ?
C25 P2 C19 103.84(10) . . ?
C31 P2 C19 106.44(10) . . ?
C25 P2 Co1 115.81(7) . . ?
C31 P2 Co1 109.35(7) . . ?
C19 P2 Co1 117.20(8) . . ?
C1 P1 C13 104.97(10) . . ?
C1 P1 C7 102.86(10) . . ?
C13 P1 C7 103.23(10) . . ?
C1 P1 Co1 113.84(7) . . ?
C13 P1 Co1 113.03(7) . . ?
C7 P1 Co1 117.47(7) . . ?
C5 C4 C3 120.3(2) . . ?
C26 C25 C30 119.38(19) . . ?
C26 C25 P2 120.53(16) . . ?
C30 C25 P2 120.08(16) . . ?
C23 C24 C19 120.6(2) . . ?
C32 C31 C36 119.1(2) . . ?
C32 C31 P2 122.26(17) . . ?
C36 C31 P2 118.53(16) . . ?
C12 C7 C8 119.1(2) . . ?
C12 C7 P1 118.89(17) . . ?
C8 C7 P1 121.91(17) . . ?
C9 C8 C7 120.6(2) . . ?
C14 C13 C18 119.3(2) . . ?
C14 C13 P1 118.52(17) . . ?
C18 C13 P1 122.10(17) . . ?
C15 C14 C13 120.4(2) . . ?
C33 C32 C31 120.3(2) . . ?
C17 C18 C13 120.0(2) . . ?
C22 C21 C20 120.7(3) . . ?
C29 C30 C25 120.0(2) . . ?
C35 C36 C31 119.9(2) . . ?
C24 C19 C20 118.8(2) . . ?
C24 C19 P2 122.96(18) . . ?
C20 C19 P2 118.26(17) . . ?
C4 C3 C2 120.1(2) . . ?
C34 C33 C32 120.0(2) . . ?
C35 C34 C33 120.1(2) . . ?
C17 C16 C15 120.1(2) . . ?
C2 C1 C6 119.3(2) . . ?
C2 C1 P1 122.07(17) . . ?
C6 C1 P1 118.38(17) . . ?
C25 C26 C27 120.1(2) . . ?
C27 C28 C29 119.9(2) . . ?
C5 C6 C1 120.0(2) . . ?
C16 C17 C18 120.2(2) . . ?
C30 C29 C28 120.4(2) . . ?
C10 C9 C8 119.8(2) . . ?
C28 C27 C26 120.2(2) . . ?
C34 C35 C36 120.4(2) . . ?
C1 C2 C3 120.2(2) . . ?
C16 C15 C14 119.9(2) . . ?
C4 C5 C6 120.1(2) . . ?
C11 C12 C7 119.7(2) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C22 C23 119.9(2) . . ?
C22 C23 C24 119.8(3) . . ?
C10 C11 C12 120.7(2) . . ?
C11 C10 C9 120.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 1003634'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_g:\frames\apex21\coas_n\work\coas_n

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Co(AsPh3)2I2
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 As2 Co I2'
_chemical_formula_sum            'C36 H30 As2 Co I2'
_chemical_formula_weight         925.17

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_int_tables_number      14

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

_cell_length_a                   19.117(4)
_cell_length_b                   10.215(2)
_cell_length_c                   18.245(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.72(3)
_cell_angle_gamma                90.00
_cell_volume                     3309.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Daimond
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1780
_exptl_absorpt_coefficient_mu    4.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2777
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_process_details   'Bruker AXS Scale, SADABS (Bruker 2008)'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36835
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.39
_reflns_number_total             7480
_reflns_number_gt                6816
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEXII (Bruker 2008)'
_computing_cell_refinement       'SAINT v7.60A (Bruker 2008)'
_computing_data_reduction        'SAINT v7.60A, XPREP v2008/2 (Bruker 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0349P)²+14.8404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7480
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.395792(15) 0.76817(3) 0.111840(15) 0.02465(7) Uani 1 1 d . . .
I2 I 0.162594(19) 0.69931(3) 0.073701(19) 0.03731(9) Uani 1 1 d . . .
As1 As 0.22714(2) 0.95729(4) -0.06347(2) 0.01850(9) Uani 1 1 d . . .
As2 As 0.27615(2) 1.04549(4) 0.16188(2) 0.01825(9) Uani 1 1 d . . .
Co1 Co 0.26360(3) 0.85765(5) 0.07154(3) 0.01943(11) Uani 1 1 d . . .
C4 C 0.0517(2) 0.7221(4) -0.2728(2) 0.0286(9) Uani 1 1 d . . .
H4 H 0.0179 0.6745 -0.3162 0.034 Uiso 1 1 calc R . .
C31 C 0.3396(2) 1.1808(4) 0.1457(2) 0.0183(7) Uani 1 1 d . . .
C7 C 0.3036(2) 0.9820(4) -0.1086(2) 0.0188(7) Uani 1 1 d . . .
C1 C 0.1509(2) 0.8622(4) -0.1473(2) 0.0195(7) Uani 1 1 d . . .
C36 C 0.4174(2) 1.1641(4) 0.1790(2) 0.0230(8) Uani 1 1 d . . .
H36 H 0.4380 1.0890 0.2102 0.028 Uiso 1 1 calc R . .
C19 C 0.3268(2) 1.0102(4) 0.2735(2) 0.0191(7) Uani 1 1 d . . .
C9 C 0.3433(2) 0.9808(4) -0.2197(3) 0.0266(8) Uani 1 1 d . . .
H9 H 0.3331 0.9631 -0.2738 0.032 Uiso 1 1 calc R . .
C14 C 0.2161(2) 1.2365(4) -0.1010(2) 0.0251(8) Uani 1 1 d . . .
H14 H 0.2542 1.2204 -0.1217 0.030 Uiso 1 1 calc R . .
C5 C 0.0408(2) 0.8551(5) -0.2663(3) 0.0303(9) Uani 1 1 d . . .
H5 H -0.0007 0.8981 -0.3047 0.036 Uiso 1 1 calc R . .
C3 C 0.1112(3) 0.6584(4) -0.2168(2) 0.0281(9) Uani 1 1 d . . .
H3 H 0.1183 0.5672 -0.2215 0.034 Uiso 1 1 calc R . .
C2 C 0.1610(2) 0.7286(4) -0.1532(2) 0.0256(8) Uani 1 1 d . . .
H2 H 0.2017 0.6850 -0.1140 0.031 Uiso 1 1 calc R . .
C21 C 0.3676(2) 0.8554(4) 0.3808(2) 0.0248(8) Uani 1 1 d . . .
H21 H 0.3707 0.7679 0.3993 0.030 Uiso 1 1 calc R . .
C34 C 0.4350(2) 1.3677(4) 0.1224(2) 0.0265(9) Uani 1 1 d . . .
H34 H 0.4676 1.4326 0.1154 0.032 Uiso 1 1 calc R . .
C24 C 0.3592(2) 1.1115(4) 0.3267(2) 0.0233(8) Uani 1 1 d . . .
H24 H 0.3567 1.1991 0.3085 0.028 Uiso 1 1 calc R . .
C32 C 0.3100(2) 1.2898(4) 0.0991(2) 0.0210(8) Uani 1 1 d . . .
H32 H 0.2570 1.2999 0.0746 0.025 Uiso 1 1 calc R . .
C13 C 0.1860(2) 1.1335(4) -0.0730(2) 0.0213(8) Uani 1 1 d . . .
C20 C 0.3310(2) 0.8818(4) 0.3005(2) 0.0226(8) Uani 1 1 d . . .
H20 H 0.3091 0.8126 0.2645 0.027 Uiso 1 1 calc R . .
C8 C 0.2885(2) 0.9574(4) -0.1883(2) 0.0223(8) Uani 1 1 d . . .
H8 H 0.2406 0.9246 -0.2211 0.027 Uiso 1 1 calc R . .
C33 C 0.3577(2) 1.3844(4) 0.0881(2) 0.0257(8) Uani 1 1 d . . .
H33 H 0.3374 1.4600 0.0573 0.031 Uiso 1 1 calc R . .
C22 C 0.3993(2) 0.9556(4) 0.4334(2) 0.0238(8) Uani 1 1 d . . .
H22 H 0.4239 0.9370 0.4880 0.029 Uiso 1 1 calc R . .
C23 C 0.3952(2) 1.0835(4) 0.4065(2) 0.0260(8) Uani 1 1 d . . .
H23 H 0.4171 1.1523 0.4428 0.031 Uiso 1 1 calc R . .
C25 C 0.1855(2) 1.1368(4) 0.1570(2) 0.0219(8) Uani 1 1 d . . .
C6 C 0.0908(2) 0.9253(4) -0.2036(2) 0.0243(8) Uani 1 1 d . . .
H6 H 0.0838 1.0166 -0.1994 0.029 Uiso 1 1 calc R . .
C35 C 0.4650(2) 1.2573(4) 0.1665(3) 0.0270(9) Uani 1 1 d . . .
H35 H 0.5180 1.2450 0.1884 0.032 Uiso 1 1 calc R . .
C11 C 0.4279(2) 1.0548(4) -0.0926(3) 0.0285(9) Uani 1 1 d . . .
H11 H 0.4755 1.0887 -0.0599 0.034 Uiso 1 1 calc R . .
C12 C 0.3734(2) 1.0301(4) -0.0607(2) 0.0238(8) Uani 1 1 d . . .
H12 H 0.3840 1.0461 -0.0064 0.029 Uiso 1 1 calc R . .
C18 C 0.1291(2) 1.1574(4) -0.0443(2) 0.0254(8) Uani 1 1 d . . .
H18 H 0.1076 1.0872 -0.0257 0.030 Uiso 1 1 calc R . .
C10 C 0.4132(2) 1.0304(4) -0.1719(3) 0.0295(9) Uani 1 1 d . . .
H10 H 0.4506 1.0474 -0.1933 0.035 Uiso 1 1 calc R . .
C17 C 0.1040(2) 1.2848(5) -0.0431(2) 0.0309(10) Uani 1 1 d . . .
H17 H 0.0650 1.3013 -0.0238 0.037 Uiso 1 1 calc R . .
C15 C 0.1908(3) 1.3634(4) -0.0991(3) 0.0307(9) Uani 1 1 d . . .
H15 H 0.2118 1.4337 -0.1182 0.037 Uiso 1 1 calc R . .
C30 C 0.1851(3) 1.2680(4) 0.1772(2) 0.0280(9) Uani 1 1 d . . .
H30 H 0.2312 1.3151 0.1976 0.034 Uiso 1 1 calc R . .
C16 C 0.1352(3) 1.3876(5) -0.0697(3) 0.0332(10) Uani 1 1 d . . .
H16 H 0.1185 1.4746 -0.0676 0.040 Uiso 1 1 calc R . .
C26 C 0.1180(2) 1.0685(4) 0.1297(3) 0.0286(9) Uani 1 1 d . . .
H26 H 0.1176 0.9782 0.1171 0.034 Uiso 1 1 calc R . .
C29 C 0.1182(3) 1.3303(5) 0.1677(3) 0.0368(11) Uani 1 1 d . . .
H29 H 0.1183 1.4203 0.1809 0.044 Uiso 1 1 calc R . .
C28 C 0.0506(3) 1.2619(6) 0.1388(3) 0.0410(12) Uani 1 1 d . . .
H28 H 0.0044 1.3049 0.1316 0.049 Uiso 1 1 calc R . .
C27 C 0.0512(3) 1.1319(5) 0.1210(3) 0.0402(11) Uani 1 1 d . . .
H27 H 0.0052 1.0844 0.1024 0.048 Uiso 1 1 calc R . .


_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
I1 Co1 2.5273(8) . ?
I2 Co1 2.5303(7) . ?
As1 C1 1.938(4) . ?
As1 C7 1.941(4) . ?
As1 C13 1.946(4) . ?
As1 Co1 2.5138(8) . ?
As2 C31 1.933(4) . ?
As2 C19 1.938(4) . ?
As2 C25 1.941(4) . ?
As2 Co1 2.4825(7) . ?
C4 C3 1.379(6) . ?
C4 C5 1.386(7) . ?
C31 C32 1.388(5) . ?
C31 C36 1.393(5) . ?
C7 C12 1.386(5) . ?
C7 C8 1.397(5) . ?
C1 C6 1.384(6) . ?
C1 C2 1.388(6) . ?
C36 C35 1.392(6) . ?
C19 C20 1.393(5) . ?
C19 C24 1.398(5) . ?
C9 C8 1.389(6) . ?
C9 C10 1.393(6) . ?
C14 C13 1.385(6) . ?
C14 C15 1.388(6) . ?
C5 C6 1.388(6) . ?
C3 C2 1.396(6) . ?
C21 C22 1.381(6) . ?
C21 C20 1.395(6) . ?
C34 C35 1.382(6) . ?
C34 C33 1.385(6) . ?
C24 C23 1.389(6) . ?
C32 C33 1.394(5) . ?
C13 C18 1.393(6) . ?
C22 C23 1.388(6) . ?
C25 C26 1.386(6) . ?
C25 C30 1.391(6) . ?
C11 C10 1.390(7) . ?
C11 C12 1.391(6) . ?
C18 C17 1.389(6) . ?
C17 C16 1.381(7) . ?
C15 C16 1.379(7) . ?
C30 C29 1.382(6) . ?
C26 C27 1.388(7) . ?
C29 C28 1.390(7) . ?
C28 C27 1.368(8) . ?

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
C1 As1 C7 101.22(16) . . ?
C1 As1 C13 103.41(16) . . ?
C7 As1 C13 100.63(16) . . ?
C1 As1 Co1 115.19(12) . . ?
C7 As1 Co1 119.26(11) . . ?
C13 As1 Co1 114.74(11) . . ?
C31 As2 C19 101.30(16) . . ?
C31 As2 C25 104.46(17) . . ?
C19 As2 C25 103.21(16) . . ?
C31 As2 Co1 111.29(11) . . ?
C19 As2 Co1 116.22(12) . . ?
C25 As2 Co1 118.39(12) . . ?
As2 Co1 As1 105.15(3) . . ?
As2 Co1 I1 104.23(3) . . ?
As1 Co1 I1 108.44(3) . . ?
As2 Co1 I2 111.75(3) . . ?
As1 Co1 I2 109.73(3) . . ?
I1 Co1 I2 116.81(3) . . ?
C3 C4 C5 120.6(4) . . ?
C32 C31 C36 119.6(4) . . ?
C32 C31 As2 122.0(3) . . ?
C36 C31 As2 118.4(3) . . ?
C12 C7 C8 119.9(4) . . ?
C12 C7 As1 118.7(3) . . ?
C8 C7 As1 121.3(3) . . ?
C6 C1 C2 120.0(4) . . ?
C6 C1 As1 121.9(3) . . ?
C2 C1 As1 117.9(3) . . ?
C35 C36 C31 120.1(4) . . ?
C20 C19 C24 119.9(3) . . ?
C20 C19 As2 119.2(3) . . ?
C24 C19 As2 120.9(3) . . ?
C8 C9 C10 119.9(4) . . ?
C13 C14 C15 120.2(4) . . ?
C4 C5 C6 119.8(4) . . ?
C4 C3 C2 119.7(4) . . ?
C1 C2 C3 119.9(4) . . ?
C22 C21 C20 120.5(4) . . ?
C35 C34 C33 120.5(4) . . ?
C23 C24 C19 119.7(4) . . ?
C31 C32 C33 120.2(4) . . ?
C14 C13 C18 119.7(4) . . ?
C14 C13 As1 121.8(3) . . ?
C18 C13 As1 118.3(3) . . ?
C19 C20 C21 119.6(4) . . ?
C9 C8 C7 120.1(4) . . ?
C34 C33 C32 119.7(4) . . ?
C21 C22 C23 119.9(4) . . ?
C22 C23 C24 120.4(4) . . ?
C26 C25 C30 119.0(4) . . ?
C26 C25 As2 118.1(3) . . ?
C30 C25 As2 122.9(3) . . ?
C1 C6 C5 120.1(4) . . ?
C34 C35 C36 119.9(4) . . ?
C10 C11 C12 120.5(4) . . ?
C7 C12 C11 119.8(4) . . ?
C17 C18 C13 119.4(4) . . ?
C11 C10 C9 119.7(4) . . ?
C16 C17 C18 120.7(4) . . ?
C16 C15 C14 120.2(4) . . ?
C29 C30 C25 120.4(4) . . ?
C15 C16 C17 119.7(4) . . ?
C25 C26 C27 120.1(4) . . ?
C30 C29 C28 120.3(5) . . ?
C27 C28 C29 119.3(4) . . ?
C28 C27 C26 120.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.39
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.604
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.125
_database_code_depnum_ccdc_archive 'CCDC 1003635'
