# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H24 B9 Co'
_chemical_formula_weight         300.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.6223(8)
_cell_length_b                   9.0222(8)
_cell_length_c                   10.1966(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.638(6)
_cell_angle_gamma                90
_cell_volume                     870.00(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3019
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      71.9

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_F_000             312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.515
_shelx_estimated_absorpt_T_min   0.315
_shelx_estimated_absorpt_T_max   0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_T_max  0.513
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6016
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.412
_diffrn_reflns_theta_max         67.453
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3019
_reflns_number_gt                2220
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.394(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3019
_refine_ls_number_parameters     223
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7186(8) 0.151(2) 0.0439(8) 0.063(3) Uani 1 1 d . U . . .
C2 C 0.6848(15) 0.2843(16) 0.1058(15) 0.062(4) Uani 1 1 d . U . . .
C3 C 0.6253(16) 0.2444(17) 0.2193(18) 0.060(4) Uani 1 1 d . U . . .
C4 C 0.6252(17) 0.0866(16) 0.2291(16) 0.055(4) Uani 1 1 d . U . . .
C5 C 0.6884(15) 0.0279(16) 0.1233(16) 0.061(4) Uani 1 1 d . U . . .
C6 C 0.7711(10) 0.140(2) -0.0867(9) 0.088(4) Uani 1 1 d . U . . .
H6A H 0.6939 0.1573 -0.1594 0.131 Uiso 1 1 calc R U . . .
H6B H 0.8094 0.0430 -0.0952 0.131 Uiso 1 1 calc R U . . .
H6C H 0.8432 0.2131 -0.0885 0.131 Uiso 1 1 calc R U . . .
C7 C 0.6961(15) 0.4355(14) 0.0572(16) 0.084(5) Uani 1 1 d . U . . .
H7A H 0.7869 0.4487 0.0324 0.126 Uiso 1 1 calc R U . . .
H7B H 0.6859 0.5046 0.1263 0.126 Uiso 1 1 calc R U . . .
H7C H 0.6230 0.4523 -0.0191 0.126 Uiso 1 1 calc R U . . .
C8 C 0.5669(14) 0.3450(19) 0.3094(15) 0.074(4) Uani 1 1 d . U . . .
H8A H 0.4740 0.3765 0.2672 0.110 Uiso 1 1 calc R U . . .
H8B H 0.6272 0.4300 0.3286 0.110 Uiso 1 1 calc R U . . .
H8C H 0.5613 0.2942 0.3909 0.110 Uiso 1 1 calc R U . . .
C9 C 0.5719(15) -0.009(2) 0.3341(16) 0.082(5) Uani 1 1 d . U . . .
H9A H 0.6022 0.0336 0.4209 0.122 Uiso 1 1 calc R U . . .
H9B H 0.6097 -0.1075 0.3327 0.122 Uiso 1 1 calc R U . . .
H9C H 0.4705 -0.0133 0.3143 0.122 Uiso 1 1 calc R U . . .
C10 C 0.7034(16) -0.1361(15) 0.0893(15) 0.080(5) Uani 1 1 d . U . . .
H10A H 0.7422 -0.1898 0.1689 0.120 Uiso 1 1 calc R U . . .
H10B H 0.7651 -0.1455 0.0258 0.120 Uiso 1 1 calc R U . . .
H10C H 0.6121 -0.1759 0.0518 0.120 Uiso 1 1 calc R U . . .
B1 B 1.0257(19) 0.070(2) 0.1894(18) 0.054(4) Uani 1 1 d D . . . .
B2 B 1.0128(19) 0.266(2) 0.1986(19) 0.059(5) Uani 1 1 d D . . . .
B3 B 0.9504(12) 0.3335(13) 0.3416(12) 0.059(3) Uani 1 1 d D . . . .
B4 B 0.8907(11) 0.1968(15) 0.4372(12) 0.064(4) Uani 1 1 d D . . . .
B5 B 1.0636(12) 0.2627(14) 0.4879(11) 0.062(3) Uani 1 1 d D . . . .
B6 B 1.1368(18) 0.319(2) 0.3466(18) 0.067(4) Uani 1 1 d D . . . .
B7 B 1.1811(9) 0.175(3) 0.2429(10) 0.058(3) Uani 1 1 d D . . . .
B8 B 1.1585(16) 0.005(2) 0.3131(17) 0.060(4) Uani 1 1 d D . . . .
B9 B 1.2139(9) 0.153(3) 0.4191(9) 0.059(3) Uani 1 1 d D . . . .
Co1 Co 0.83009(11) 0.1642(4) 0.23807(11) 0.0515(4) Uani 1 1 d . . . . .
H1 H 0.994(8) -0.007(8) 0.103(6) 0.03(2) Uiso 1 1 d D . . . .
H2 H 1.015(12) 0.303(12) 0.092(5) 0.08(4) Uiso 1 1 d D . . . .
H3 H 0.912(11) 0.452(5) 0.338(11) 0.11(4) Uiso 1 1 d D . . . .
H4 H 0.822(8) 0.141(12) 0.505(7) 0.10(3) Uiso 1 1 d D . . . .
H5 H 1.095(8) 0.334(8) 0.581(5) 0.06(3) Uiso 1 1 d D . . . .
H6 H 1.211(11) 0.417(10) 0.376(13) 0.14(6) Uiso 1 1 d D . . . .
H7 H 1.268(5) 0.184(15) 0.178(6) 0.08(3) Uiso 1 1 d D . . . .
H8 H 1.215(8) -0.105(5) 0.315(8) 0.05(3) Uiso 1 1 d D . . . .
H9 H 1.315(5) 0.191(11) 0.487(6) 0.07(3) Uiso 1 1 d D . . . .


_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
C1 C5 1.43(2) . ?
C1 C2 1.43(2) . ?
C1 C6 1.512(11) . ?
C1 Co1 2.074(8) . ?
C2 C3 1.43(2) . ?
C2 C7 1.462(19) . ?
C2 Co1 2.062(14) . ?
C3 C4 1.427(10) . ?
C3 C8 1.47(2) . ?
C3 Co1 2.075(15) . ?
C4 C5 1.43(2) . ?
C4 C9 1.54(2) . ?
C4 Co1 2.078(15) . ?
C5 C10 1.53(2) . ?
C5 Co1 2.038(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B1 B8 1.72(3) . ?
B1 B7 1.77(2) . ?
B1 B2 1.778(14) . ?
B1 Co1 2.204(17) . ?
B1 H1 1.12(3) . ?
B2 B3 1.78(2) . ?
B2 B6 1.81(3) . ?
B2 B7 1.80(2) . ?
B2 Co1 2.089(18) . ?
B2 H2 1.14(3) . ?
B3 B4 1.735(16) . ?
B3 B6 1.79(2) . ?
B3 B5 1.795(16) . ?
B3 Co1 2.082(11) . ?
B3 H3 1.13(3) . ?
B4 B5 1.753(15) . ?
B4 Co1 2.028(12) . ?
B4 H4 1.15(3) . ?
B5 B6 1.79(2) . ?
B5 B9 1.983(18) . ?
B5 H5 1.14(3) . ?
B6 B7 1.78(3) . ?
B6 B9 1.77(3) . ?
B6 H6 1.15(3) . ?
B7 B8 1.72(3) . ?
B7 B9 1.776(13) . ?
B7 H7 1.16(3) . ?
B8 B9 1.74(3) . ?
B8 H8 1.13(3) . ?
B9 H9 1.14(3) . ?

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
C5 C1 C2 108.5(7) . . ?
C5 C1 C6 125.7(18) . . ?
C2 C1 C6 125.7(18) . . ?
C5 C1 Co1 68.3(7) . . ?
C2 C1 Co1 69.4(7) . . ?
C6 C1 Co1 130.3(6) . . ?
C3 C2 C1 107.7(13) . . ?
C3 C2 C7 125.1(15) . . ?
C1 C2 C7 127.0(15) . . ?
C3 C2 Co1 70.3(9) . . ?
C1 C2 Co1 70.3(7) . . ?
C7 C2 Co1 128.9(12) . . ?
C4 C3 C2 108.2(16) . . ?
C4 C3 C8 124.5(18) . . ?
C2 C3 C8 127.2(15) . . ?
C4 C3 Co1 70.0(11) . . ?
C2 C3 Co1 69.3(8) . . ?
C8 C3 Co1 128.5(13) . . ?
C3 C4 C5 108.1(16) . . ?
C3 C4 C9 127.9(17) . . ?
C5 C4 C9 124.0(14) . . ?
C3 C4 Co1 69.8(11) . . ?
C5 C4 Co1 68.1(8) . . ?
C9 C4 Co1 126.5(13) . . ?
C1 C5 C4 107.3(13) . . ?
C1 C5 C10 125.5(14) . . ?
C4 C5 C10 126.7(14) . . ?
C1 C5 Co1 70.9(7) . . ?
C4 C5 Co1 71.1(9) . . ?
C10 C5 Co1 129.2(11) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B8 B1 B7 59.0(11) . . ?
B8 B1 B2 110.5(16) . . ?
B7 B1 B2 61.0(12) . . ?
B8 B1 Co1 121.0(11) . . ?
B7 B1 Co1 115.7(12) . . ?
B2 B1 Co1 62.2(10) . . ?
B8 B1 H1 115(5) . . ?
B7 B1 H1 132(4) . . ?
B2 B1 H1 130(5) . . ?
Co1 B1 H1 107(4) . . ?
B3 B2 B1 114.8(14) . . ?
B3 B2 B6 59.8(9) . . ?
B1 B2 B6 105.3(16) . . ?
B3 B2 B7 112.0(11) . . ?
B1 B2 B7 59.1(13) . . ?
B6 B2 B7 59.1(10) . . ?
B3 B2 Co1 64.5(7) . . ?
B1 B2 Co1 69.0(9) . . ?
B6 B2 Co1 113.9(11) . . ?
B7 B2 Co1 119.9(12) . . ?
B3 B2 H2 139(6) . . ?
B1 B2 H2 103(6) . . ?
B6 B2 H2 126(7) . . ?
B7 B2 H2 101(6) . . ?
Co1 B2 H2 119(6) . . ?
B2 B3 B4 114.5(10) . . ?
B2 B3 B6 60.8(9) . . ?
B4 B3 B6 111.5(10) . . ?
B2 B3 B5 108.3(9) . . ?
B4 B3 B5 59.5(7) . . ?
B6 B3 B5 59.9(8) . . ?
B2 B3 Co1 64.9(7) . . ?
B4 B3 Co1 63.4(5) . . ?
B6 B3 Co1 114.9(8) . . ?
B5 B3 Co1 110.8(7) . . ?
B2 B3 H3 117(6) . . ?
B4 B3 H3 123(6) . . ?
B6 B3 H3 113(6) . . ?
B5 B3 H3 120(6) . . ?
Co1 B3 H3 122(6) . . ?
B5 B4 B3 61.9(7) . . ?
B5 B4 Co1 115.2(6) . . ?
B3 B4 Co1 66.7(6) . . ?
B5 B4 H4 126(4) . . ?
B3 B4 H4 159(6) . . ?
Co1 B4 H4 116(5) . . ?
B4 B5 B3 58.5(6) . . ?
B4 B5 B6 110.6(9) . . ?
B3 B5 B6 59.9(7) . . ?
B4 B5 B9 116.2(9) . . ?
B3 B5 B9 104.7(7) . . ?
B6 B5 B9 55.6(8) . . ?
B4 B5 H5 122(4) . . ?
B3 B5 H5 121(4) . . ?
B6 B5 H5 115(4) . . ?
B9 B5 H5 119(4) . . ?
B7 B6 B3 112.7(10) . . ?
B7 B6 B9 60.1(9) . . ?
B3 B6 B9 114.5(11) . . ?
B7 B6 B5 116.3(12) . . ?
B3 B6 B5 60.2(7) . . ?
B9 B6 B5 67.7(8) . . ?
B7 B6 B2 60.3(9) . . ?
B3 B6 B2 59.4(9) . . ?
B9 B6 B2 106.7(12) . . ?
B5 B6 B2 107.5(11) . . ?
B7 B6 H6 121(7) . . ?
B3 B6 H6 122(7) . . ?
B9 B6 H6 111(7) . . ?
B5 B6 H6 109(7) . . ?
B2 B6 H6 135(7) . . ?
B8 B7 B1 59.3(11) . . ?
B8 B7 B6 110.0(8) . . ?
B1 B7 B6 107.0(10) . . ?
B8 B7 B9 59.7(11) . . ?
B1 B7 B9 103.7(11) . . ?
B6 B7 B9 59.7(10) . . ?
B8 B7 B2 109.7(10) . . ?
B1 B7 B2 59.8(5) . . ?
B6 B7 B2 60.6(11) . . ?
B9 B7 B2 106.7(10) . . ?
B8 B7 H7 118(7) . . ?
B1 B7 H7 121(5) . . ?
B6 B7 H7 124(7) . . ?
B9 B7 H7 125(4) . . ?
B2 B7 H7 122(5) . . ?
B1 B8 B9 107.1(13) . . ?
B1 B8 B7 61.7(9) . . ?
B9 B8 B7 61.8(10) . . ?
B1 B8 H8 127(5) . . ?
B9 B8 H8 125(5) . . ?
B7 B8 H8 134(4) . . ?
B8 B9 B7 58.5(11) . . ?
B8 B9 B6 109.4(7) . . ?
B7 B9 B6 60.2(10) . . ?
B8 B9 B5 116.3(8) . . ?
B7 B9 B5 107.4(9) . . ?
B6 B9 B5 56.6(8) . . ?
B8 B9 H9 137(5) . . ?
B7 B9 H9 124(4) . . ?
B6 B9 H9 104(6) . . ?
B5 B9 H9 104(4) . . ?
B4 Co1 C5 134.5(6) . . ?
B4 Co1 C2 127.9(6) . . ?
C5 Co1 C2 68.9(4) . . ?
B4 Co1 B2 91.9(6) . . ?
C5 Co1 B2 130.8(7) . . ?
C2 Co1 B2 97.8(7) . . ?
B4 Co1 C3 97.7(6) . . ?
C5 Co1 C3 68.5(7) . . ?
C2 Co1 C3 40.4(6) . . ?
B2 Co1 C3 130.4(7) . . ?
B4 Co1 C1 165.2(4) . . ?
C5 Co1 C1 40.8(6) . . ?
C2 Co1 C1 40.3(6) . . ?
B2 Co1 C1 98.5(6) . . ?
C3 Co1 C1 67.5(6) . . ?
B4 Co1 C4 100.8(5) . . ?
C5 Co1 C4 40.8(6) . . ?
C2 Co1 C4 68.0(6) . . ?
B2 Co1 C4 164.9(7) . . ?
C3 Co1 C4 40.2(3) . . ?
C1 Co1 C4 67.6(5) . . ?
B4 Co1 B3 49.9(5) . . ?
C5 Co1 B3 169.8(6) . . ?
C2 Co1 B3 101.1(6) . . ?
B2 Co1 B3 50.6(6) . . ?
C3 Co1 B3 102.7(6) . . ?
C1 Co1 B3 131.9(6) . . ?
C4 Co1 B3 134.7(5) . . ?
B4 Co1 B1 100.5(6) . . ?
C5 Co1 B1 98.5(7) . . ?
C2 Co1 B1 124.0(6) . . ?
B2 Co1 B1 48.9(4) . . ?
C3 Co1 B1 161.8(6) . . ?
C1 Co1 B1 94.3(6) . . ?
C4 Co1 B1 134.7(7) . . ?
B3 Co1 B1 88.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -3.5(11) . . . . ?
C6 C1 C2 C3 173.9(11) . . . . ?
Co1 C1 C2 C3 -60.6(11) . . . . ?
C5 C1 C2 C7 -178.5(18) . . . . ?
C6 C1 C2 C7 -1(2) . . . . ?
Co1 C1 C2 C7 124.4(17) . . . . ?
C5 C1 C2 Co1 57.1(6) . . . . ?
C6 C1 C2 Co1 -125.5(9) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C7 C2 C3 C4 176.3(17) . . . . ?
Co1 C2 C3 C4 -59.4(15) . . . . ?
C1 C2 C3 C8 -176.1(15) . . . . ?
C7 C2 C3 C8 -1(3) . . . . ?
Co1 C2 C3 C8 123.2(18) . . . . ?
C1 C2 C3 Co1 60.6(9) . . . . ?
C7 C2 C3 Co1 -124.3(17) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C8 C3 C4 C5 179.0(11) . . . . ?
Co1 C3 C4 C5 -57.4(13) . . . . ?
C2 C3 C4 C9 -179.9(12) . . . . ?
C8 C3 C4 C9 -2(4) . . . . ?
Co1 C3 C4 C9 121(2) . . . . ?
C2 C3 C4 Co1 58.9(13) . . . . ?
C8 C3 C4 Co1 -123.6(19) . . . . ?
C2 C1 C5 C4 4.4(12) . . . . ?
C6 C1 C5 C4 -173.0(11) . . . . ?
Co1 C1 C5 C4 62.2(11) . . . . ?
C2 C1 C5 C10 177.1(17) . . . . ?
C6 C1 C5 C10 0(2) . . . . ?
Co1 C1 C5 C10 -125.1(15) . . . . ?
C2 C1 C5 Co1 -57.8(6) . . . . ?
C6 C1 C5 Co1 124.8(9) . . . . ?
C3 C4 C5 C1 -4(2) . . . . ?
C9 C4 C5 C1 177.7(14) . . . . ?
Co1 C4 C5 C1 -62.1(9) . . . . ?
C3 C4 C5 C10 -176.2(16) . . . . ?
C9 C4 C5 C10 5(3) . . . . ?
Co1 C4 C5 C10 125.3(17) . . . . ?
C3 C4 C5 Co1 58.5(15) . . . . ?
C9 C4 C5 Co1 -120.2(17) . . . . ?
B8 B1 B2 B3 -68.4(18) . . . . ?
B7 B1 B2 B3 -101.8(13) . . . . ?
Co1 B1 B2 B3 46.7(12) . . . . ?
B8 B1 B2 B6 -5(2) . . . . ?
B7 B1 B2 B6 -38.4(11) . . . . ?
Co1 B1 B2 B6 110.1(12) . . . . ?
B8 B1 B2 B7 33.4(11) . . . . ?
Co1 B1 B2 B7 148.5(6) . . . . ?
B8 B1 B2 Co1 -115.1(11) . . . . ?
B7 B1 B2 Co1 -148.5(6) . . . . ?
B1 B2 B3 B4 -8(2) . . . . ?
B6 B2 B3 B4 -101.9(11) . . . . ?
B7 B2 B3 B4 -72.9(16) . . . . ?
Co1 B2 B3 B4 40.9(8) . . . . ?
B1 B2 B3 B6 93.9(18) . . . . ?
B7 B2 B3 B6 28.9(13) . . . . ?
Co1 B2 B3 B6 142.7(10) . . . . ?
B1 B2 B3 B5 56.2(18) . . . . ?
B6 B2 B3 B5 -37.7(10) . . . . ?
B7 B2 B3 B5 -8.8(16) . . . . ?
Co1 B2 B3 B5 105.0(8) . . . . ?
B1 B2 B3 Co1 -48.8(14) . . . . ?
B6 B2 B3 Co1 -142.7(10) . . . . ?
B7 B2 B3 Co1 -113.8(14) . . . . ?
B2 B3 B4 B5 97.6(11) . . . . ?
B6 B3 B4 B5 31.0(9) . . . . ?
Co1 B3 B4 B5 139.1(7) . . . . ?
B2 B3 B4 Co1 -41.5(9) . . . . ?
B6 B3 B4 Co1 -108.0(9) . . . . ?
B5 B3 B4 Co1 -139.1(7) . . . . ?
Co1 B4 B5 B3 41.7(7) . . . . ?
B3 B4 B5 B6 -30.9(9) . . . . ?
Co1 B4 B5 B6 10.8(13) . . . . ?
B3 B4 B5 B9 -91.7(10) . . . . ?
Co1 B4 B5 B9 -50.1(12) . . . . ?
B2 B3 B5 B4 -108.2(10) . . . . ?
B6 B3 B5 B4 -146.3(10) . . . . ?
Co1 B3 B5 B4 -38.8(6) . . . . ?
B2 B3 B5 B6 38.1(11) . . . . ?
B4 B3 B5 B6 146.3(10) . . . . ?
Co1 B3 B5 B6 107.5(9) . . . . ?
B2 B3 B5 B9 3.8(13) . . . . ?
B4 B3 B5 B9 112.0(10) . . . . ?
B6 B3 B5 B9 -34.3(10) . . . . ?
Co1 B3 B5 B9 73.2(10) . . . . ?
B2 B3 B6 B7 -29.5(12) . . . . ?
B4 B3 B6 B7 77.4(14) . . . . ?
B5 B3 B6 B7 108.4(13) . . . . ?
Co1 B3 B6 B7 7.8(15) . . . . ?
B2 B3 B6 B9 -95.6(13) . . . . ?
B4 B3 B6 B9 11.2(14) . . . . ?
B5 B3 B6 B9 42.2(10) . . . . ?
Co1 B3 B6 B9 -58.4(13) . . . . ?
B2 B3 B6 B5 -137.8(11) . . . . ?
B4 B3 B6 B5 -30.9(9) . . . . ?
Co1 B3 B6 B5 -100.6(9) . . . . ?
B4 B3 B6 B2 106.9(11) . . . . ?
B5 B3 B6 B2 137.8(11) . . . . ?
Co1 B3 B6 B2 37.2(10) . . . . ?
B4 B5 B6 B7 -71.8(13) . . . . ?
B3 B5 B6 B7 -102.2(12) . . . . ?
B9 B5 B6 B7 36.5(10) . . . . ?
B4 B5 B6 B3 30.4(9) . . . . ?
B9 B5 B6 B3 138.7(10) . . . . ?
B4 B5 B6 B9 -108.3(11) . . . . ?
B3 B5 B6 B9 -138.7(10) . . . . ?
B4 B5 B6 B2 -6.9(15) . . . . ?
B3 B5 B6 B2 -37.3(10) . . . . ?
B9 B5 B6 B2 101.4(13) . . . . ?
B3 B2 B6 B7 148.5(12) . . . . ?
B1 B2 B6 B7 38.4(13) . . . . ?
Co1 B2 B6 B7 111.8(13) . . . . ?
B1 B2 B6 B3 -110.1(14) . . . . ?
B7 B2 B6 B3 -148.5(12) . . . . ?
Co1 B2 B6 B3 -36.7(10) . . . . ?
B3 B2 B6 B9 109.0(11) . . . . ?
B1 B2 B6 B9 -1.1(17) . . . . ?
B7 B2 B6 B9 -39.5(10) . . . . ?
Co1 B2 B6 B9 72.3(13) . . . . ?
B3 B2 B6 B5 37.7(10) . . . . ?
B1 B2 B6 B5 -72.4(16) . . . . ?
B7 B2 B6 B5 -110.8(13) . . . . ?
Co1 B2 B6 B5 1.0(16) . . . . ?
B2 B1 B7 B8 143.0(14) . . . . ?
Co1 B1 B7 B8 112.2(13) . . . . ?
B8 B1 B7 B6 -103.5(10) . . . . ?
B2 B1 B7 B6 39.5(14) . . . . ?
Co1 B1 B7 B6 8.6(16) . . . . ?
B8 B1 B7 B9 -41.5(13) . . . . ?
B2 B1 B7 B9 101.6(15) . . . . ?
Co1 B1 B7 B9 70.7(16) . . . . ?
B8 B1 B7 B2 -143.0(14) . . . . ?
Co1 B1 B7 B2 -30.9(8) . . . . ?
B3 B6 B7 B8 -72.7(11) . . . . ?
B9 B6 B7 B8 33.4(8) . . . . ?
B5 B6 B7 B8 -6.0(11) . . . . ?
B2 B6 B7 B8 -101.9(11) . . . . ?
B3 B6 B7 B1 -9.9(17) . . . . ?
B9 B6 B7 B1 96.2(13) . . . . ?
B5 B6 B7 B1 56.8(15) . . . . ?
B2 B6 B7 B1 -39.1(11) . . . . ?
B3 B6 B7 B9 -106.2(13) . . . . ?
B5 B6 B7 B9 -39.4(10) . . . . ?
B2 B6 B7 B9 -135.4(12) . . . . ?
B3 B6 B7 B2 29.2(11) . . . . ?
B9 B6 B7 B2 135.4(12) . . . . ?
B5 B6 B7 B2 96.0(13) . . . . ?
B3 B2 B7 B8 73.3(16) . . . . ?
B1 B2 B7 B8 -33.3(15) . . . . ?
B6 B2 B7 B8 102.4(10) . . . . ?
Co1 B2 B7 B8 0.9(17) . . . . ?
B3 B2 B7 B1 106.6(15) . . . . ?
B6 B2 B7 B1 135.7(14) . . . . ?
Co1 B2 B7 B1 34.2(8) . . . . ?
B3 B2 B7 B6 -29.2(12) . . . . ?
B1 B2 B7 B6 -135.7(14) . . . . ?
Co1 B2 B7 B6 -101.5(14) . . . . ?
B3 B2 B7 B9 10(2) . . . . ?
B1 B2 B7 B9 -96.4(16) . . . . ?
B6 B2 B7 B9 39.3(14) . . . . ?
Co1 B2 B7 B9 -62.2(19) . . . . ?
B7 B1 B8 B9 43.4(10) . . . . ?
B2 B1 B8 B9 9.2(17) . . . . ?
Co1 B1 B8 B9 -59.9(15) . . . . ?
B2 B1 B8 B7 -34.2(13) . . . . ?
Co1 B1 B8 B7 -103.3(13) . . . . ?
B6 B7 B8 B1 98.4(11) . . . . ?
B9 B7 B8 B1 131.8(11) . . . . ?
B2 B7 B8 B1 33.5(13) . . . . ?
B1 B7 B8 B9 -131.8(11) . . . . ?
B6 B7 B8 B9 -33.4(7) . . . . ?
B2 B7 B8 B9 -98.3(12) . . . . ?
B1 B8 B9 B7 -43.4(9) . . . . ?
B1 B8 B9 B6 -9.8(12) . . . . ?
B7 B8 B9 B6 33.5(8) . . . . ?
B1 B8 B9 B5 51.7(15) . . . . ?
B7 B8 B9 B5 95.0(11) . . . . ?
B1 B7 B9 B8 41.3(13) . . . . ?
B6 B7 B9 B8 143.1(8) . . . . ?
B2 B7 B9 B8 103.4(14) . . . . ?
B8 B7 B9 B6 -143.1(8) . . . . ?
B1 B7 B9 B6 -101.9(13) . . . . ?
B2 B7 B9 B6 -39.7(14) . . . . ?
B8 B7 B9 B5 -110.6(11) . . . . ?
B1 B7 B9 B5 -69.3(17) . . . . ?
B6 B7 B9 B5 32.5(10) . . . . ?
B2 B7 B9 B5 -7.2(18) . . . . ?
B7 B6 B9 B8 -32.8(8) . . . . ?
B3 B6 B9 B8 70.2(12) . . . . ?
B5 B6 B9 B8 109.2(9) . . . . ?
B2 B6 B9 B8 6.7(13) . . . . ?
B3 B6 B9 B7 103.1(12) . . . . ?
B5 B6 B9 B7 142.1(10) . . . . ?
B2 B6 B9 B7 39.6(10) . . . . ?
B7 B6 B9 B5 -142.1(10) . . . . ?
B3 B6 B9 B5 -39.0(9) . . . . ?
B2 B6 B9 B5 -102.5(12) . . . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1026973'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H42 B8 Co2'
_chemical_formula_weight         486.87

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3422(4)
_cell_length_b                   11.7052(6)
_cell_length_c                   13.3262(10)
_cell_angle_alpha                85.485(5)
_cell_angle_beta                 86.826(5)
_cell_angle_gamma                76.377(4)
_cell_volume                     1259.82(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5457
_cell_measurement_theta_min      2.995
_cell_measurement_theta_max      25.742

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.322
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, CCD Diffractometer'

_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10231
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.995
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5457
_reflns_number_gt                3301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0555P)²+0.2554P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5457
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.19652(8) 0.02201(6) 0.21633(5) 0.0368(2) Uani 1 1 d . . . . .
Co2 Co 0.31745(8) -0.30761(6) 0.26043(5) 0.0395(2) Uani 1 1 d . . . . .
C3 C 0.0955(6) 0.1940(4) 0.2516(4) 0.0439(13) Uani 1 1 d . . . . .
C4 C 0.3601(6) 0.0945(4) 0.2885(4) 0.0437(13) Uani 1 1 d . . . . .
C8 C 0.1955(7) 0.1940(5) 0.1628(4) 0.0496(14) Uani 1 1 d . . . . .
C9 C 0.6030(8) -0.2964(5) 0.4134(6) 0.087(2) Uani 1 1 d . . . . .
H9A H 0.6416 -0.2428 0.3650 0.131 Uiso 1 1 calc R U . . .
H9B H 0.6956 -0.3493 0.4444 0.131 Uiso 1 1 calc R U . . .
H9C H 0.5337 -0.2528 0.4640 0.131 Uiso 1 1 calc R U . . .
C10 C 0.1966(6) 0.1326(4) 0.3310(4) 0.0429(12) Uani 1 1 d . . . . .
C12 C 0.3586(7) 0.1312(5) 0.1842(4) 0.0456(13) Uani 1 1 d . . . . .
C13 C 0.4363(7) -0.4840(4) 0.2495(4) 0.0495(13) Uani 1 1 d . . . . .
C15 C 0.3159(6) -0.4721(4) 0.3304(4) 0.0479(13) Uani 1 1 d . . . . .
C18 C 0.5050(7) -0.3664(5) 0.3608(5) 0.0555(15) Uani 1 1 d . . . . .
C19 C 0.1452(7) 0.1178(5) 0.4385(4) 0.0613(16) Uani 1 1 d . . . . .
H19A H 0.0358 0.1045 0.4435 0.092 Uiso 1 1 calc R U . . .
H19B H 0.1464 0.1877 0.4713 0.092 Uiso 1 1 calc R U . . .
H19C H 0.2203 0.0516 0.4704 0.092 Uiso 1 1 calc R U . . .
C21 C 0.5511(6) -0.4187(5) 0.2694(5) 0.0564(15) Uani 1 1 d . . . . .
C22 C -0.0828(7) 0.2535(5) 0.2646(5) 0.0708(18) Uani 1 1 d . . . . .
H22A H -0.1347 0.2611 0.2011 0.106 Uiso 1 1 calc R U . . .
H22B H -0.0926 0.3303 0.2883 0.106 Uiso 1 1 calc R U . . .
H22C H -0.1357 0.2075 0.3126 0.106 Uiso 1 1 calc R U . . .
C23 C 0.3616(7) -0.3991(5) 0.4006(4) 0.0528(14) Uani 1 1 d . . . . .
C25 C 0.2718(9) -0.3654(6) 0.4989(5) 0.083(2) Uani 1 1 d . . . . .
H25A H 0.2851 -0.2894 0.5140 0.125 Uiso 1 1 calc R U . . .
H25B H 0.3165 -0.4228 0.5517 0.125 Uiso 1 1 calc R U . . .
H25C H 0.1566 -0.3626 0.4937 0.125 Uiso 1 1 calc R U . . .
C29 C 0.5067(7) 0.1105(5) 0.1120(5) 0.0704(18) Uani 1 1 d . . . . .
H29A H 0.5807 0.0369 0.1314 0.106 Uiso 1 1 calc R U . . .
H29B H 0.5624 0.1733 0.1138 0.106 Uiso 1 1 calc R U . . .
H29C H 0.4713 0.1082 0.0451 0.106 Uiso 1 1 calc R U . . .
B1 B 0.3670(8) -0.1492(5) 0.2027(5) 0.0430(14) Uani 1 1 d . . . . .
B3 B 0.0765(7) -0.2210(5) 0.2802(5) 0.0460(15) Uani 1 1 d . . . . .
H3 H 0.0163 -0.2690 0.3393 0.055 Uiso 1 1 calc R U . . .
B4 B 0.2216(6) -0.1377(5) 0.3034(4) 0.0333(12) Uani 1 1 d . . . . .
H4 H 0.2622 -0.1283 0.3789 0.040 Uiso 1 1 calc R U . . .
B2 B 0.3286(9) -0.2569(6) 0.1176(5) 0.0554(17) Uani 1 1 d . . . . .
H2 H 0.4029 -0.2960 0.0646 0.067 Uiso 1 1 calc R U . . .
B5 B -0.0058(8) -0.0053(6) 0.1503(5) 0.0481(16) Uani 1 1 d . . . . .
B6 B 0.0135(7) -0.0648(5) 0.2738(5) 0.0436(14) Uani 1 1 d . . . . .
H6 H -0.0725 -0.0204 0.3319 0.052 Uiso 1 1 calc R U . . .
C1 C 0.5069(6) 0.0354(5) 0.3468(5) 0.0621(17) Uani 1 1 d . . . . .
H1A H 0.4746 -0.0139 0.4015 0.093 Uiso 1 1 calc R U . . .
H1B H 0.5537 0.0938 0.3731 0.093 Uiso 1 1 calc R U . . .
H1C H 0.5874 -0.0119 0.3036 0.093 Uiso 1 1 calc R U . . .
B7 B -0.0484(8) -0.1462(6) 0.1828(5) 0.0501(16) Uani 1 1 d . . . . .
C2 C 0.7046(7) -0.4104(6) 0.2047(6) 0.086(2) Uani 1 1 d . . . . .
H2A H 0.6941 -0.4345 0.1387 0.129 Uiso 1 1 calc R U . . .
H2B H 0.7999 -0.4609 0.2350 0.129 Uiso 1 1 calc R U . . .
H2C H 0.7165 -0.3305 0.1997 0.129 Uiso 1 1 calc R U . . .
C5 C 0.1739(7) -0.5315(5) 0.3428(5) 0.075(2) Uani 1 1 d . . . . .
H5C H 0.1061 -0.5039 0.4006 0.113 Uiso 1 1 calc R U . . .
H5D H 0.2157 -0.6152 0.3521 0.113 Uiso 1 1 calc R U . . .
H5E H 0.1094 -0.5134 0.2838 0.113 Uiso 1 1 calc R U . . .
B8 B 0.1306(9) -0.2852(6) 0.1639(5) 0.0561(18) Uani 1 1 d . . . . .
C6 C 0.4428(9) -0.5602(6) 0.1627(5) 0.084(2) Uani 1 1 d . . . . .
H6A H 0.3342 -0.5485 0.1372 0.127 Uiso 1 1 calc R U . . .
H6B H 0.4820 -0.6415 0.1852 0.127 Uiso 1 1 calc R U . . .
H6C H 0.5161 -0.5391 0.1102 0.127 Uiso 1 1 calc R U . . .
C7 C 0.1401(9) 0.2537(5) 0.0635(5) 0.079(2) Uani 1 1 d . . . . .
H7C H 0.2153 0.2193 0.0110 0.119 Uiso 1 1 calc R U . . .
H7D H 0.1378 0.3360 0.0634 0.119 Uiso 1 1 calc R U . . .
H7E H 0.0316 0.2441 0.0521 0.119 Uiso 1 1 calc R U . . .
H7A H -0.169(7) -0.154(5) 0.187(4) 0.075(17) Uiso 1 1 d . . . . .
H1 H 0.494(6) -0.143(4) 0.205(4) 0.063(16) Uiso 1 1 d . . . . .
H5A H -0.100(6) 0.064(4) 0.123(3) 0.051(14) Uiso 1 1 d . . . . .
H25 H 0.330(6) -0.139(4) 0.112(4) 0.056(14) Uiso 1 1 d . . . . .
H8 H 0.097(5) -0.368(4) 0.135(3) 0.041(12) Uiso 1 1 d . . . . .
H5B H 0.129(6) 0.007(4) 0.107(4) 0.063(15) Uiso 1 1 d . . . . .
H7B H -0.001(6) -0.104(5) 0.100(4) 0.074(17) Uiso 1 1 d . . . . .
H26 H 0.167(7) -0.232(5) 0.080(4) 0.079(18) Uiso 1 1 d . . . . .


_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 B5 2.046(6) . ?
Co1 C3 2.071(5) . ?
Co1 C12 2.076(4) . ?
Co1 C10 2.079(5) . ?
Co1 C4 2.079(4) . ?
Co1 C8 2.080(5) . ?
Co1 B4 2.094(5) . ?
Co1 B6 2.104(5) . ?
Co1 B1 2.182(7) . ?
Co1 H5B 1.63(5) . ?
Co2 B2 1.953(7) . ?
Co2 B8 2.032(6) . ?
Co2 B3 2.040(6) . ?
Co2 C18 2.071(5) . ?
Co2 B1 2.074(6) . ?
Co2 C15 2.075(5) . ?
Co2 B4 2.075(6) . ?
Co2 C21 2.076(5) . ?
Co2 C13 2.082(5) . ?
Co2 C23 2.084(5) . ?
C3 C8 1.410(7) . ?
C3 C10 1.428(6) . ?
C3 C22 1.493(7) . ?
C4 C12 1.422(7) . ?
C4 C10 1.431(7) . ?
C4 C1 1.485(7) . ?
C8 C12 1.418(7) . ?
C8 C7 1.491(7) . ?
C9 C18 1.516(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C19 1.482(7) . ?
C12 C29 1.508(7) . ?
C13 C21 1.406(7) . ?
C13 C15 1.424(7) . ?
C13 C6 1.507(8) . ?
C15 C23 1.438(7) . ?
C15 C5 1.504(7) . ?
C18 C21 1.401(8) . ?
C18 C23 1.404(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C2 1.521(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.505(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
B1 B4 1.750(8) . ?
B1 B2 1.853(9) . ?
B1 H1 1.08(5) . ?
B1 H25 1.26(5) . ?
B3 B7 1.754(8) . ?
B3 B8 1.764(10) . ?
B3 B6 1.776(9) . ?
B3 B4 1.777(7) . ?
B3 H3 1.1000 . ?
B4 B6 1.795(8) . ?
B4 H4 1.1000 . ?
B2 B8 1.825(10) . ?
B2 H2 0.9800 . ?
B2 H25 1.38(5) . ?
B2 H26 1.43(5) . ?
B5 B6 1.736(9) . ?
B5 B7 1.783(8) . ?
B5 H5A 1.05(5) . ?
B5 H5B 1.27(5) . ?
B5 H7B 1.37(6) . ?
B6 B7 1.769(9) . ?
B6 H6 1.1000 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
B7 B8 1.954(10) . ?
B7 H7A 1.03(5) . ?
B7 H7B 1.26(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C5 H5C 0.9600 . ?
C5 H5D 0.9600 . ?
C5 H5E 0.9600 . ?
B8 H8 1.17(4) . ?
B8 H26 1.30(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?

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
B5 Co1 C3 97.1(2) . . ?
B5 Co1 C12 135.5(2) . . ?
C3 Co1 C12 67.4(2) . . ?
B5 Co1 C10 126.7(3) . . ?
C3 Co1 C10 40.25(18) . . ?
C12 Co1 C10 67.7(2) . . ?
B5 Co1 C4 164.4(2) . . ?
C3 Co1 C4 67.29(19) . . ?
C12 Co1 C4 40.02(19) . . ?
C10 Co1 C4 40.26(19) . . ?
B5 Co1 C8 101.6(2) . . ?
C3 Co1 C8 39.7(2) . . ?
C12 Co1 C8 39.9(2) . . ?
C10 Co1 C8 67.1(2) . . ?
C4 Co1 C8 66.77(19) . . ?
B5 Co1 B4 90.9(2) . . ?
C3 Co1 B4 131.2(2) . . ?
C12 Co1 B4 131.4(2) . . ?
C10 Co1 B4 98.9(2) . . ?
C4 Co1 B4 99.4(2) . . ?
C8 Co1 B4 165.0(2) . . ?
B5 Co1 B6 49.4(2) . . ?
C3 Co1 B6 102.1(2) . . ?
C12 Co1 B6 167.8(2) . . ?
C10 Co1 B6 100.3(2) . . ?
C4 Co1 B6 131.3(2) . . ?
C8 Co1 B6 134.4(2) . . ?
B4 Co1 B6 50.6(2) . . ?
B5 Co1 B1 100.6(2) . . ?
C3 Co1 B1 162.3(2) . . ?
C12 Co1 B1 99.8(2) . . ?
C10 Co1 B1 124.6(2) . . ?
C4 Co1 B1 95.0(2) . . ?
C8 Co1 B1 135.0(2) . . ?
B4 Co1 B1 48.3(2) . . ?
B6 Co1 B1 89.1(2) . . ?
B5 Co1 H5B 38.2(17) . . ?
C3 Co1 H5B 106.8(18) . . ?
C12 Co1 H5B 104.1(17) . . ?
C10 Co1 H5B 147.1(18) . . ?
C4 Co1 H5B 144.0(17) . . ?
C8 Co1 H5B 86.1(17) . . ?
B4 Co1 H5B 108.8(17) . . ?
B6 Co1 H5B 84.5(17) . . ?
B1 Co1 H5B 87.8(18) . . ?
B2 Co2 B8 54.5(3) . . ?
B2 Co2 B3 93.9(3) . . ?
B8 Co2 B3 51.4(3) . . ?
B2 Co2 C18 130.0(3) . . ?
B8 Co2 C18 168.2(2) . . ?
B3 Co2 C18 132.0(3) . . ?
B2 Co2 B1 54.7(3) . . ?
B8 Co2 B1 89.9(3) . . ?
B3 Co2 B1 88.2(2) . . ?
C18 Co2 B1 101.3(2) . . ?
B2 Co2 C15 130.4(3) . . ?
B8 Co2 C15 101.5(2) . . ?
B3 Co2 C15 101.5(2) . . ?
C18 Co2 C15 67.1(2) . . ?
B1 Co2 C15 168.1(2) . . ?
B2 Co2 B4 93.3(3) . . ?
B8 Co2 B4 89.1(2) . . ?
B3 Co2 B4 51.2(2) . . ?
C18 Co2 B4 101.0(2) . . ?
B1 Co2 B4 49.9(2) . . ?
C15 Co2 B4 132.6(2) . . ?
B2 Co2 C21 98.2(3) . . ?
B8 Co2 C21 134.4(3) . . ?
B3 Co2 C21 166.9(2) . . ?
C18 Co2 C21 39.5(2) . . ?
B1 Co2 C21 102.8(2) . . ?
C15 Co2 C21 66.8(2) . . ?
B4 Co2 C21 132.3(2) . . ?
B2 Co2 C13 98.0(3) . . ?
B8 Co2 C13 102.7(3) . . ?
B3 Co2 C13 133.7(2) . . ?
C18 Co2 C13 66.7(2) . . ?
B1 Co2 C13 134.3(2) . . ?
C15 Co2 C13 40.1(2) . . ?
B4 Co2 C13 167.0(2) . . ?
C21 Co2 C13 39.5(2) . . ?
B2 Co2 C23 163.8(3) . . ?
B8 Co2 C23 132.9(2) . . ?
B3 Co2 C23 101.1(2) . . ?
C18 Co2 C23 39.5(2) . . ?
B1 Co2 C23 131.2(2) . . ?
C15 Co2 C23 40.5(2) . . ?
B4 Co2 C23 100.8(2) . . ?
C21 Co2 C23 66.4(2) . . ?
C13 Co2 C23 67.2(2) . . ?
C8 C3 C10 108.2(5) . . ?
C8 C3 C22 127.0(5) . . ?
C10 C3 C22 124.7(5) . . ?
C8 C3 Co1 70.5(3) . . ?
C10 C3 Co1 70.1(3) . . ?
C22 C3 Co1 127.9(4) . . ?
C12 C4 C10 108.4(4) . . ?
C12 C4 C1 126.6(5) . . ?
C10 C4 C1 124.8(5) . . ?
C12 C4 Co1 69.8(3) . . ?
C10 C4 Co1 69.8(3) . . ?
C1 C4 Co1 129.8(4) . . ?
C3 C8 C12 108.9(4) . . ?
C3 C8 C7 125.6(6) . . ?
C12 C8 C7 125.5(5) . . ?
C3 C8 Co1 69.8(3) . . ?
C12 C8 Co1 69.9(3) . . ?
C7 C8 Co1 127.9(4) . . ?
C18 C9 H9A 109.5 . . ?
C18 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C18 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C4 107.1(4) . . ?
C3 C10 C19 126.6(5) . . ?
C4 C10 C19 126.1(5) . . ?
C3 C10 Co1 69.6(3) . . ?
C4 C10 Co1 69.9(3) . . ?
C19 C10 Co1 128.7(3) . . ?
C8 C12 C4 107.4(5) . . ?
C8 C12 C29 127.2(5) . . ?
C4 C12 C29 125.4(5) . . ?
C8 C12 Co1 70.2(3) . . ?
C4 C12 Co1 70.1(2) . . ?
C29 C12 Co1 126.9(4) . . ?
C21 C13 C15 107.7(5) . . ?
C21 C13 C6 127.1(6) . . ?
C15 C13 C6 125.1(5) . . ?
C21 C13 Co2 70.0(3) . . ?
C15 C13 Co2 69.7(3) . . ?
C6 C13 Co2 128.7(4) . . ?
C13 C15 C23 107.3(4) . . ?
C13 C15 C5 126.0(5) . . ?
C23 C15 C5 126.6(5) . . ?
C13 C15 Co2 70.2(3) . . ?
C23 C15 Co2 70.1(3) . . ?
C5 C15 Co2 127.8(4) . . ?
C21 C18 C23 108.7(5) . . ?
C21 C18 C9 125.6(6) . . ?
C23 C18 C9 125.4(6) . . ?
C21 C18 Co2 70.5(3) . . ?
C23 C18 Co2 70.8(3) . . ?
C9 C18 Co2 129.3(4) . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C21 C13 108.8(5) . . ?
C18 C21 C2 125.4(5) . . ?
C13 C21 C2 125.7(6) . . ?
C18 C21 Co2 70.1(3) . . ?
C13 C21 Co2 70.4(3) . . ?
C2 C21 Co2 127.5(4) . . ?
C3 C22 H22A 109.5 . . ?
C3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C15 107.5(5) . . ?
C18 C23 C25 126.7(5) . . ?
C15 C23 C25 125.8(5) . . ?
C18 C23 Co2 69.7(3) . . ?
C15 C23 Co2 69.4(3) . . ?
C25 C23 Co2 126.6(4) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C29 H29A 109.5 . . ?
C12 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C12 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
B4 B1 B2 108.8(4) . . ?
B4 B1 Co2 65.1(3) . . ?
B2 B1 Co2 59.3(3) . . ?
B4 B1 Co1 63.2(3) . . ?
B2 B1 Co1 121.6(4) . . ?
Co2 B1 Co1 124.0(3) . . ?
B4 B1 H1 127(3) . . ?
B2 B1 H1 116(3) . . ?
Co2 B1 H1 116(3) . . ?
Co1 B1 H1 111(3) . . ?
B4 B1 H25 124(2) . . ?
B2 B1 H25 48(2) . . ?
Co2 B1 H25 106(2) . . ?
Co1 B1 H25 86(2) . . ?
H1 B1 H25 108(3) . . ?
B7 B3 B8 67.5(4) . . ?
B7 B3 B6 60.1(3) . . ?
B8 B3 B6 115.9(5) . . ?
B7 B3 B4 108.4(4) . . ?
B8 B3 B4 108.8(4) . . ?
B6 B3 B4 60.7(3) . . ?
B7 B3 Co2 124.4(4) . . ?
B8 B3 Co2 64.1(3) . . ?
B6 B3 Co2 122.2(3) . . ?
B4 B3 Co2 65.4(3) . . ?
B7 B3 H3 116.3 . . ?
B8 B3 H3 118.0 . . ?
B6 B3 H3 116.8 . . ?
B4 B3 H3 124.1 . . ?
Co2 B3 H3 109.5 . . ?
B1 B4 B3 108.5(4) . . ?
B1 B4 B6 116.0(4) . . ?
B3 B4 B6 59.6(3) . . ?
B1 B4 Co2 65.0(3) . . ?
B3 B4 Co2 63.4(3) . . ?
B6 B4 Co2 119.3(3) . . ?
B1 B4 Co1 68.5(3) . . ?
B3 B4 Co1 115.0(3) . . ?
B6 B4 Co1 65.0(2) . . ?
Co2 B4 Co1 128.7(3) . . ?
B1 B4 H4 118.3 . . ?
B3 B4 H4 123.9 . . ?
B6 B4 H4 117.3 . . ?
Co2 B4 H4 110.3 . . ?
Co1 B4 H4 109.9 . . ?
B8 B2 B1 104.1(5) . . ?
B8 B2 Co2 65.0(3) . . ?
B1 B2 Co2 66.0(3) . . ?
B8 B2 H2 127.8 . . ?
B1 B2 H2 127.8 . . ?
Co2 B2 H2 127.8 . . ?
B8 B2 H25 113(2) . . ?
B1 B2 H25 43(2) . . ?
Co2 B2 H25 107(2) . . ?
H2 B2 H25 109.3 . . ?
B8 B2 H26 45(2) . . ?
B1 B2 H26 115(2) . . ?
Co2 B2 H26 109(2) . . ?
H2 B2 H26 106.1 . . ?
H25 B2 H26 92(3) . . ?
B6 B5 B7 60.3(3) . . ?
B6 B5 Co1 67.0(3) . . ?
B7 B5 Co1 114.4(4) . . ?
B6 B5 H5A 127(3) . . ?
B7 B5 H5A 120(2) . . ?
Co1 B5 H5A 122(3) . . ?
B6 B5 H5B 114(2) . . ?
B7 B5 H5B 123(2) . . ?
Co1 B5 H5B 53(2) . . ?
H5A B5 H5B 107(3) . . ?
B6 B5 H7B 101(2) . . ?
B7 B5 H7B 45(2) . . ?
Co1 B5 H7B 122(2) . . ?
H5A B5 H7B 110(3) . . ?
H5B B5 H7B 91(3) . . ?
B5 B6 B7 61.2(3) . . ?
B5 B6 B3 111.9(5) . . ?
B7 B6 B3 59.3(3) . . ?
B5 B6 B4 113.4(4) . . ?
B7 B6 B4 106.9(4) . . ?
B3 B6 B4 59.7(3) . . ?
B5 B6 Co1 63.5(3) . . ?
B7 B6 Co1 112.3(4) . . ?
B3 B6 Co1 114.5(4) . . ?
B4 B6 Co1 64.4(2) . . ?
B5 B6 H6 118.1 . . ?
B7 B6 H6 122.5 . . ?
B3 B6 H6 120.0 . . ?
B4 B6 H6 120.5 . . ?
Co1 B6 H6 116.1 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
B3 B7 B6 60.5(3) . . ?
B3 B7 B5 110.7(4) . . ?
B6 B7 B5 58.5(3) . . ?
B3 B7 B8 56.5(3) . . ?
B6 B7 B8 107.3(4) . . ?
B5 B7 B8 117.7(5) . . ?
B3 B7 H7A 116(3) . . ?
B6 B7 H7A 118(3) . . ?
B5 B7 H7A 119(3) . . ?
B8 B7 H7A 120(3) . . ?
B3 B7 H7B 127(2) . . ?
B6 B7 H7B 105(2) . . ?
B5 B7 H7B 50(3) . . ?
B8 B7 H7B 87(3) . . ?
H7A B7 H7B 115(4) . . ?
C21 C2 H2A 109.5 . . ?
C21 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C21 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C15 C5 H5C 109.5 . . ?
C15 C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
C15 C5 H5E 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
B3 B8 B2 108.7(4) . . ?
B3 B8 B7 56.0(4) . . ?
B2 B8 B7 116.0(4) . . ?
B3 B8 Co2 64.5(3) . . ?
B2 B8 Co2 60.5(3) . . ?
B7 B8 Co2 114.8(4) . . ?
B3 B8 H8 129(2) . . ?
B2 B8 H8 116(2) . . ?
B7 B8 H8 118(2) . . ?
Co2 B8 H8 119(2) . . ?
B3 B8 H26 126(3) . . ?
B2 B8 H26 51(2) . . ?
B7 B8 H26 87(3) . . ?
Co2 B8 H26 110(2) . . ?
H8 B8 H26 101(3) . . ?
C13 C6 H6A 109.5 . . ?
C13 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C13 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7C 109.5 . . ?
C8 C7 H7D 109.5 . . ?
H7C C7 H7D 109.5 . . ?
C8 C7 H7E 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C3 C8 C12 1.2(5) . . . . ?
C22 C3 C8 C12 177.5(5) . . . . ?
Co1 C3 C8 C12 -59.1(3) . . . . ?
C10 C3 C8 C7 -177.0(5) . . . . ?
C22 C3 C8 C7 -0.6(8) . . . . ?
Co1 C3 C8 C7 122.7(5) . . . . ?
C10 C3 C8 Co1 60.3(3) . . . . ?
C22 C3 C8 Co1 -123.3(5) . . . . ?
C8 C3 C10 C4 -0.4(5) . . . . ?
C22 C3 C10 C4 -176.9(5) . . . . ?
Co1 C3 C10 C4 60.1(3) . . . . ?
C8 C3 C10 C19 175.9(5) . . . . ?
C22 C3 C10 C19 -0.6(8) . . . . ?
Co1 C3 C10 C19 -123.6(5) . . . . ?
C8 C3 C10 Co1 -60.5(3) . . . . ?
C22 C3 C10 Co1 123.0(5) . . . . ?
C12 C4 C10 C3 -0.5(5) . . . . ?
C1 C4 C10 C3 174.9(4) . . . . ?
Co1 C4 C10 C3 -59.9(3) . . . . ?
C12 C4 C10 C19 -176.8(5) . . . . ?
C1 C4 C10 C19 -1.4(8) . . . . ?
Co1 C4 C10 C19 123.8(5) . . . . ?
C12 C4 C10 Co1 59.4(3) . . . . ?
C1 C4 C10 Co1 -125.2(5) . . . . ?
C3 C8 C12 C4 -1.5(5) . . . . ?
C7 C8 C12 C4 176.6(5) . . . . ?
Co1 C8 C12 C4 -60.6(3) . . . . ?
C3 C8 C12 C29 -179.1(5) . . . . ?
C7 C8 C12 C29 -0.9(8) . . . . ?
Co1 C8 C12 C29 121.8(5) . . . . ?
C3 C8 C12 Co1 59.1(3) . . . . ?
C7 C8 C12 Co1 -122.8(5) . . . . ?
C10 C4 C12 C8 1.2(5) . . . . ?
C1 C4 C12 C8 -174.1(5) . . . . ?
Co1 C4 C12 C8 60.6(3) . . . . ?
C10 C4 C12 C29 178.9(4) . . . . ?
C1 C4 C12 C29 3.5(8) . . . . ?
Co1 C4 C12 C29 -121.7(5) . . . . ?
C10 C4 C12 Co1 -59.4(3) . . . . ?
C1 C4 C12 Co1 125.3(5) . . . . ?
C21 C13 C15 C23 -0.7(6) . . . . ?
C6 C13 C15 C23 175.6(6) . . . . ?
Co2 C13 C15 C23 -60.7(4) . . . . ?
C21 C13 C15 C5 -177.1(5) . . . . ?
C6 C13 C15 C5 -0.8(9) . . . . ?
Co2 C13 C15 C5 122.9(5) . . . . ?
C21 C13 C15 Co2 60.0(4) . . . . ?
C6 C13 C15 Co2 -123.7(6) . . . . ?
C23 C18 C21 C13 0.7(7) . . . . ?
C9 C18 C21 C13 175.0(5) . . . . ?
Co2 C18 C21 C13 -60.0(4) . . . . ?
C23 C18 C21 C2 -176.8(5) . . . . ?
C9 C18 C21 C2 -2.5(9) . . . . ?
Co2 C18 C21 C2 122.5(6) . . . . ?
C23 C18 C21 Co2 60.7(4) . . . . ?
C9 C18 C21 Co2 -125.0(6) . . . . ?
C15 C13 C21 C18 0.0(6) . . . . ?
C6 C13 C21 C18 -176.2(6) . . . . ?
Co2 C13 C21 C18 59.8(4) . . . . ?
C15 C13 C21 C2 177.5(5) . . . . ?
C6 C13 C21 C2 1.3(10) . . . . ?
Co2 C13 C21 C2 -122.7(6) . . . . ?
C15 C13 C21 Co2 -59.7(4) . . . . ?
C6 C13 C21 Co2 124.0(6) . . . . ?
C21 C18 C23 C15 -1.1(6) . . . . ?
C9 C18 C23 C15 -175.5(5) . . . . ?
Co2 C18 C23 C15 59.4(4) . . . . ?
C21 C18 C23 C25 178.4(5) . . . . ?
C9 C18 C23 C25 4.0(9) . . . . ?
Co2 C18 C23 C25 -121.1(6) . . . . ?
C21 C18 C23 Co2 -60.5(4) . . . . ?
C9 C18 C23 Co2 125.2(6) . . . . ?
C13 C15 C23 C18 1.1(6) . . . . ?
C5 C15 C23 C18 177.5(5) . . . . ?
Co2 C15 C23 C18 -59.6(4) . . . . ?
C13 C15 C23 C25 -178.4(5) . . . . ?
C5 C15 C23 C25 -2.0(9) . . . . ?
Co2 C15 C23 C25 120.9(6) . . . . ?
C13 C15 C23 Co2 60.7(4) . . . . ?
C5 C15 C23 Co2 -122.9(5) . . . . ?
B2 B1 B4 B3 -6.3(6) . . . . ?
Co2 B1 B4 B3 -47.4(3) . . . . ?
Co1 B1 B4 B3 110.3(4) . . . . ?
B2 B1 B4 B6 -70.8(5) . . . . ?
Co2 B1 B4 B6 -112.0(4) . . . . ?
Co1 B1 B4 B6 45.8(3) . . . . ?
B2 B1 B4 Co2 41.1(3) . . . . ?
Co1 B1 B4 Co2 157.7(2) . . . . ?
B2 B1 B4 Co1 -116.6(4) . . . . ?
Co2 B1 B4 Co1 -157.7(2) . . . . ?
B7 B3 B4 B1 -71.9(5) . . . . ?
B8 B3 B4 B1 -0.1(6) . . . . ?
B6 B3 B4 B1 -109.9(4) . . . . ?
Co2 B3 B4 B1 48.3(3) . . . . ?
B7 B3 B4 B6 38.0(4) . . . . ?
B8 B3 B4 B6 109.7(5) . . . . ?
Co2 B3 B4 B6 158.2(4) . . . . ?
B7 B3 B4 Co2 -120.2(5) . . . . ?
B8 B3 B4 Co2 -48.4(4) . . . . ?
B6 B3 B4 Co2 -158.2(4) . . . . ?
B7 B3 B4 Co1 2.4(6) . . . . ?
B8 B3 B4 Co1 74.1(5) . . . . ?
B6 B3 B4 Co1 -35.6(4) . . . . ?
Co2 B3 B4 Co1 122.6(3) . . . . ?
B4 B1 B2 B8 10.0(6) . . . . ?
Co2 B1 B2 B8 53.9(3) . . . . ?
Co1 B1 B2 B8 -59.6(5) . . . . ?
B4 B1 B2 Co2 -43.9(4) . . . . ?
Co1 B1 B2 Co2 -113.5(4) . . . . ?
Co1 B5 B6 B7 -139.3(4) . . . . ?
B7 B5 B6 B3 31.9(4) . . . . ?
Co1 B5 B6 B3 -107.4(4) . . . . ?
B7 B5 B6 B4 97.1(5) . . . . ?
Co1 B5 B6 B4 -42.2(3) . . . . ?
B7 B5 B6 Co1 139.3(4) . . . . ?
B7 B3 B6 B5 -32.6(4) . . . . ?
B8 B3 B6 B5 7.1(6) . . . . ?
B4 B3 B6 B5 105.1(4) . . . . ?
Co2 B3 B6 B5 81.5(5) . . . . ?
B8 B3 B6 B7 39.7(4) . . . . ?
B4 B3 B6 B7 137.7(5) . . . . ?
Co2 B3 B6 B7 114.1(5) . . . . ?
B7 B3 B6 B4 -137.7(5) . . . . ?
B8 B3 B6 B4 -98.0(5) . . . . ?
Co2 B3 B6 B4 -23.5(4) . . . . ?
B7 B3 B6 Co1 -102.4(4) . . . . ?
B8 B3 B6 Co1 -62.7(5) . . . . ?
B4 B3 B6 Co1 35.2(3) . . . . ?
Co2 B3 B6 Co1 11.7(6) . . . . ?
B1 B4 B6 B5 -5.5(6) . . . . ?
B3 B4 B6 B5 -102.6(5) . . . . ?
Co2 B4 B6 B5 -80.1(5) . . . . ?
Co1 B4 B6 B5 41.8(3) . . . . ?
B1 B4 B6 B7 59.8(5) . . . . ?
B3 B4 B6 B7 -37.3(4) . . . . ?
Co2 B4 B6 B7 -14.8(5) . . . . ?
Co1 B4 B6 B7 107.1(4) . . . . ?
B1 B4 B6 B3 97.1(5) . . . . ?
Co2 B4 B6 B3 22.4(4) . . . . ?
Co1 B4 B6 B3 144.4(4) . . . . ?
B1 B4 B6 Co1 -47.3(3) . . . . ?
B3 B4 B6 Co1 -144.4(4) . . . . ?
Co2 B4 B6 Co1 -122.0(3) . . . . ?
B8 B3 B7 B6 -141.5(4) . . . . ?
B4 B3 B7 B6 -38.2(4) . . . . ?
Co2 B3 B7 B6 -110.6(5) . . . . ?
B8 B3 B7 B5 -110.2(5) . . . . ?
B6 B3 B7 B5 31.3(4) . . . . ?
B4 B3 B7 B5 -6.9(7) . . . . ?
Co2 B3 B7 B5 -79.2(6) . . . . ?
B6 B3 B7 B8 141.5(4) . . . . ?
B4 B3 B7 B8 103.3(5) . . . . ?
Co2 B3 B7 B8 31.0(4) . . . . ?
B5 B6 B7 B3 145.2(5) . . . . ?
B4 B6 B7 B3 37.4(4) . . . . ?
Co1 B6 B7 B3 106.1(4) . . . . ?
B3 B6 B7 B5 -145.2(5) . . . . ?
B4 B6 B7 B5 -107.8(4) . . . . ?
Co1 B6 B7 B5 -39.1(4) . . . . ?
B5 B6 B7 B8 112.3(5) . . . . ?
B3 B6 B7 B8 -32.9(4) . . . . ?
B4 B6 B7 B8 4.5(5) . . . . ?
Co1 B6 B7 B8 73.2(5) . . . . ?
B6 B5 B7 B3 -32.1(5) . . . . ?
Co1 B5 B7 B3 9.1(7) . . . . ?
Co1 B5 B7 B6 41.2(4) . . . . ?
B6 B5 B7 B8 -94.2(5) . . . . ?
Co1 B5 B7 B8 -53.0(6) . . . . ?
B7 B3 B8 B2 109.3(5) . . . . ?
B6 B3 B8 B2 72.4(6) . . . . ?
B4 B3 B8 B2 6.6(6) . . . . ?
Co2 B3 B8 B2 -42.6(4) . . . . ?
B6 B3 B8 B7 -36.9(4) . . . . ?
B4 B3 B8 B7 -102.7(5) . . . . ?
Co2 B3 B8 B7 -151.8(3) . . . . ?
B7 B3 B8 Co2 151.8(3) . . . . ?
B6 B3 B8 Co2 115.0(4) . . . . ?
B4 B3 B8 Co2 49.2(3) . . . . ?
B1 B2 B8 B3 -10.0(6) . . . . ?
Co2 B2 B8 B3 44.5(4) . . . . ?
B1 B2 B8 B7 50.6(6) . . . . ?
Co2 B2 B8 B7 105.1(4) . . . . ?
B1 B2 B8 Co2 -54.5(3) . . . . ?

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.089

_shelxl_version_number           2012-9

_database_code_depnum_ccdc_archive 'CCDC 1026974'
#######################################################################
#
#                 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_4

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H40 B6 Co2 Fe2 O6'
_chemical_formula_weight         743.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.7762(2)
_cell_length_b                   18.3446(5)
_cell_length_c                   20.7153(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.051(2)
_cell_angle_gamma                90
_cell_volume                     3330.35(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7645
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      25.742

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.869
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_T_max  0.6852
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 )
SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'OXFORD Diffraction SUPER NOVA CCD Diffractometer'
_diffrn_measurement_method       'ω-θ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34147
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.968
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7645
_reflns_number_gt                6481
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0454P)²+1.5543P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7645
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0744(3) 0.12039(16) 0.37653(16) 0.0547(7) Uani 1 1 d . . . . .
C2 C 0.1639(3) 0.04453(16) 0.36911(15) 0.0533(7) Uani 1 1 d . . . . .
C3 C 0.0181(3) 0.09550(16) 0.25822(15) 0.0537(7) Uani 1 1 d . . . . .
C4 C 0.4584(3) 0.07747(16) 0.32133(13) 0.0493(6) Uani 1 1 d . . . . .
C5 C 0.3274(3) 0.15073(17) 0.23024(14) 0.0506(7) Uani 1 1 d . . . . .
C6 C 0.5500(3) 0.21365(16) 0.31410(13) 0.0453(6) Uani 1 1 d . . . . .
C7 C 0.2197(4) 0.1698(2) 0.58632(14) 0.0617(9) Uani 1 1 d . . . . .
C8 C 0.3274(5) 0.13702(18) 0.54788(16) 0.0667(10) Uani 1 1 d . . . . .
C9 C 0.4317(3) 0.1913(2) 0.53243(13) 0.0628(10) Uani 1 1 d . . . . .
C10 C 0.3878(4) 0.25719(19) 0.56048(14) 0.0579(8) Uani 1 1 d . . . . .
C11 C 0.2568(3) 0.24351(19) 0.59471(12) 0.0540(7) Uani 1 1 d . . . . .
C12 C 0.0872(5) 0.1323(4) 0.6156(2) 0.161(3) Uani 1 1 d . . . . .
H12A H 0.0851 0.0820 0.6029 0.242 Uiso 1 1 calc R U . . .
H12B H -0.0063 0.1554 0.6007 0.242 Uiso 1 1 calc R U . . .
H12C H 0.0983 0.1355 0.6619 0.242 Uiso 1 1 calc R U . . .
C13 C 0.3372(9) 0.0579(2) 0.5313(3) 0.173(4) Uani 1 1 d . . . . .
H13A H 0.4216 0.0501 0.5044 0.260 Uiso 1 1 calc R U . . .
H13B H 0.2444 0.0429 0.5085 0.260 Uiso 1 1 calc R U . . .
H13C H 0.3521 0.0299 0.5702 0.260 Uiso 1 1 calc R U . . .
C14 C 0.5765(4) 0.1807(4) 0.4980(2) 0.158(3) Uani 1 1 d . . . . .
H14A H 0.5817 0.1314 0.4828 0.237 Uiso 1 1 calc R U . . .
H14B H 0.6626 0.1906 0.5272 0.237 Uiso 1 1 calc R U . . .
H14C H 0.5776 0.2135 0.4618 0.237 Uiso 1 1 calc R U . . .
C15 C 0.4734(6) 0.3277(3) 0.5576(3) 0.136(3) Uani 1 1 d . . . . .
H15A H 0.4207 0.3646 0.5804 0.204 Uiso 1 1 calc R U . . .
H15B H 0.4802 0.3421 0.5133 0.204 Uiso 1 1 calc R U . . .
H15C H 0.5742 0.3214 0.5771 0.204 Uiso 1 1 calc R U . . .
C16 C 0.1784(6) 0.2971(3) 0.6360(2) 0.134(2) Uani 1 1 d . . . . .
H16A H 0.2268 0.3438 0.6331 0.201 Uiso 1 1 calc R U . . .
H16B H 0.1850 0.2808 0.6801 0.201 Uiso 1 1 calc R U . . .
H16C H 0.0731 0.3011 0.6213 0.201 Uiso 1 1 calc R U . . .
C17 C 0.0924(3) 0.38455(14) 0.26755(12) 0.0444(6) Uani 1 1 d . . . . .
C18 C -0.0242(3) 0.41773(16) 0.30188(15) 0.0528(7) Uani 1 1 d . . . . .
C19 C 0.0426(4) 0.45367(15) 0.35684(15) 0.0564(8) Uani 1 1 d . . . . .
C20 C 0.2022(4) 0.44308(14) 0.35670(13) 0.0488(7) Uani 1 1 d . . . . .
C21 C 0.2331(3) 0.40045(14) 0.30121(13) 0.0413(6) Uani 1 1 d . . . . .
C22 C 0.0727(5) 0.34468(19) 0.20431(15) 0.0786(12) Uani 1 1 d . . . . .
H22A H -0.0339 0.3416 0.1916 0.118 Uiso 1 1 calc R U . . .
H22B H 0.1142 0.2965 0.2091 0.118 Uiso 1 1 calc R U . . .
H22C H 0.1251 0.3705 0.1718 0.118 Uiso 1 1 calc R U . . .
C23 C -0.1925(4) 0.4163(2) 0.2830(2) 0.1001(16) Uani 1 1 d . . . . .
H23A H -0.2095 0.3889 0.2439 0.150 Uiso 1 1 calc R U . . .
H23B H -0.2288 0.4652 0.2764 0.150 Uiso 1 1 calc R U . . .
H23C H -0.2466 0.3939 0.3169 0.150 Uiso 1 1 calc R U . . .
C24 C -0.0386(6) 0.4993(2) 0.4042(2) 0.1112(18) Uani 1 1 d . . . . .
H24A H 0.0335 0.5168 0.4371 0.167 Uiso 1 1 calc R U . . .
H24B H -0.1147 0.4703 0.4238 0.167 Uiso 1 1 calc R U . . .
H24C H -0.0865 0.5399 0.3822 0.167 Uiso 1 1 calc R U . . .
C25 C 0.3191(5) 0.4740(2) 0.40431(18) 0.0899(14) Uani 1 1 d . . . . .
H25A H 0.4189 0.4587 0.3932 0.135 Uiso 1 1 calc R U . . .
H25B H 0.2997 0.4569 0.4469 0.135 Uiso 1 1 calc R U . . .
H25C H 0.3136 0.5263 0.4034 0.135 Uiso 1 1 calc R U . . .
C26 C 0.3884(4) 0.38440(19) 0.2792(2) 0.0719(10) Uani 1 1 d . . . . .
H26A H 0.4636 0.4002 0.3116 0.108 Uiso 1 1 calc R U . . .
H26B H 0.4031 0.4098 0.2395 0.108 Uiso 1 1 calc R U . . .
H26C H 0.3986 0.3329 0.2724 0.108 Uiso 1 1 calc R U . . .
O1 O -0.1831(3) 0.11104(15) 0.40274(16) 0.0931(9) Uani 1 1 d . . . . .
O2 O 0.2050(3) -0.00984(13) 0.39083(15) 0.0901(9) Uani 1 1 d . . . . .
O3 O -0.0375(3) 0.07298(15) 0.21114(13) 0.0916(9) Uani 1 1 d . . . . .
O4 O 0.5182(3) 0.02233(13) 0.32507(13) 0.0779(7) Uani 1 1 d . . . . .
O5 O 0.3022(3) 0.14219(16) 0.17623(11) 0.0809(8) Uani 1 1 d . . . . .
O6 O 0.6635(2) 0.24249(14) 0.31196(13) 0.0727(7) Uani 1 1 d . . . . .
Co1 Co 0.21478(3) 0.21938(2) 0.49650(2) 0.02949(8) Uani 1 1 d . . . . .
Co2 Co 0.09369(3) 0.34196(2) 0.36026(2) 0.03060(9) Uani 1 1 d . . . . .
Fe1 Fe 0.09547(4) 0.12711(2) 0.33526(2) 0.03493(9) Uani 1 1 d . . . . .
Fe2 Fe 0.37149(4) 0.16465(2) 0.31417(2) 0.03328(9) Uani 1 1 d . . . . .
B1 B 0.2420(3) 0.18368(14) 0.40280(12) 0.0292(5) Uani 1 1 d . . . . .
B2 B 0.1822(3) 0.23805(14) 0.34087(12) 0.0298(5) Uani 1 1 d . . . . .
B3 B 0.2552(3) 0.27938(14) 0.41328(11) 0.0280(5) Uani 1 1 d . . . . .
B4 B 0.1227(3) 0.32209(15) 0.46256(13) 0.0341(5) Uani 1 1 d . . . . .
B5 B -0.0648(3) 0.31589(18) 0.42815(15) 0.0422(6) Uani 1 1 d . . . . .
B6 B -0.0078(3) 0.25763(18) 0.49089(14) 0.0406(6) Uani 1 1 d . . . . .
H1 H 0.280(3) 0.2425(14) 0.2996(12) 0.038(7) Uiso 1 1 d . . . . .
H2 H 0.054(3) 0.1958(15) 0.4815(12) 0.042(7) Uiso 1 1 d . . . . .
H5 H 0.160(3) 0.3679(16) 0.4942(13) 0.048(8) Uiso 1 1 d . . . . .
H3 H 0.374(3) 0.1594(17) 0.3941(14) 0.059(9) Uiso 1 1 d . . . . .
H4 H 0.372(3) 0.3021(15) 0.4118(13) 0.046(7) Uiso 1 1 d . . . . .
H7 H -0.161(3) 0.3488(15) 0.4387(13) 0.047(8) Uiso 1 1 d . . . . .
H9 H -0.057(3) 0.3004(16) 0.3688(14) 0.053(8) Uiso 1 1 d . . . . .
H8 H -0.111(3) 0.2517(17) 0.4413(14) 0.055(8) Uiso 1 1 d . . . . .
H6 H -0.072(3) 0.2627(15) 0.5361(13) 0.045(7) Uiso 1 1 d . . . . .
H1A H 0.066(3) 0.2106(15) 0.3155(13) 0.045(7) Uiso 1 1 d . . . . .


_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
C1 O1 1.136(4) . ?
C1 Fe1 1.762(3) . ?
C2 O2 1.145(4) . ?
C2 Fe1 1.761(3) . ?
C3 O3 1.144(3) . ?
C3 Fe1 1.797(3) . ?
C4 O4 1.140(3) . ?
C4 Fe2 1.775(3) . ?
C5 O5 1.140(3) . ?
C5 Fe2 1.779(3) . ?
C6 O6 1.131(3) . ?
C6 Fe2 1.807(3) . ?
C7 C11 1.399(5) . ?
C7 C8 1.403(5) . ?
C7 C12 1.507(5) . ?
C7 Co1 2.069(3) . ?
C8 C9 1.401(5) . ?
C8 C13 1.496(5) . ?
C8 Co1 2.069(3) . ?
C9 C10 1.404(5) . ?
C9 C14 1.503(5) . ?
C9 Co1 2.072(3) . ?
C10 C11 1.405(4) . ?
C10 C15 1.498(5) . ?
C10 Co1 2.081(3) . ?
C11 C16 1.495(5) . ?
C11 Co1 2.095(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.415(4) . ?
C17 C21 1.416(4) . ?
C17 C22 1.502(4) . ?
C17 Co2 2.073(2) . ?
C18 C19 1.415(4) . ?
C18 C23 1.508(4) . ?
C18 Co2 2.081(2) . ?
C19 C20 1.415(4) . ?
C19 C24 1.498(4) . ?
C19 Co2 2.098(3) . ?
C20 C21 1.428(4) . ?
C20 C25 1.496(4) . ?
C20 Co2 2.088(3) . ?
C21 C26 1.489(4) . ?
C21 Co2 2.075(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Co1 B6 2.073(3) . ?
Co1 B1 2.074(2) . ?
Co1 B3 2.091(2) . ?
Co1 B4 2.153(3) . ?
Co1 H2 1.49(3) . ?
Co2 B5 2.085(3) . ?
Co2 B3 2.090(2) . ?
Co2 B2 2.105(3) . ?
Co2 B4 2.152(3) . ?
Co2 H9 1.54(3) . ?
Fe1 B1 2.121(2) . ?
Fe1 B2 2.174(3) . ?
Fe1 Fe2 2.5779(5) . ?
Fe1 H1A 1.60(3) . ?
Fe2 B2 2.231(3) . ?
Fe2 B1 2.238(2) . ?
Fe2 H1 1.66(3) . ?
Fe2 H3 1.66(3) . ?
B1 B2 1.687(3) . ?
B1 B3 1.772(4) . ?
B1 H3 1.27(3) . ?
B2 B3 1.770(3) . ?
B2 H1 1.25(2) . ?
B2 H1A 1.23(3) . ?
B3 B4 1.771(4) . ?
B3 H4 1.11(3) . ?
B4 B5 1.761(4) . ?
B4 B6 1.768(4) . ?
B4 H5 1.11(3) . ?
B5 B6 1.736(4) . ?
B5 H7 1.07(3) . ?
B5 H9 1.27(3) . ?
B5 H8 1.28(3) . ?
B6 H2 1.28(3) . ?
B6 H8 1.34(3) . ?
B6 H6 1.12(3) . ?

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
O1 C1 Fe1 175.3(3) . . ?
O2 C2 Fe1 178.4(3) . . ?
O3 C3 Fe1 175.8(3) . . ?
O4 C4 Fe2 177.8(3) . . ?
O5 C5 Fe2 178.6(3) . . ?
O6 C6 Fe2 177.1(3) . . ?
C11 C7 C8 109.0(3) . . ?
C11 C7 C12 124.8(4) . . ?
C8 C7 C12 126.1(5) . . ?
C11 C7 Co1 71.40(16) . . ?
C8 C7 Co1 70.17(17) . . ?
C12 C7 Co1 125.7(2) . . ?
C9 C8 C7 107.0(3) . . ?
C9 C8 C13 126.2(5) . . ?
C7 C8 C13 126.6(5) . . ?
C9 C8 Co1 70.34(17) . . ?
C7 C8 Co1 70.18(16) . . ?
C13 C8 Co1 128.5(2) . . ?
C8 C9 C10 108.7(3) . . ?
C8 C9 C14 126.6(5) . . ?
C10 C9 C14 124.4(4) . . ?
C8 C9 Co1 70.10(16) . . ?
C10 C9 Co1 70.57(16) . . ?
C14 C9 Co1 130.2(2) . . ?
C9 C10 C11 107.8(3) . . ?
C9 C10 C15 125.2(4) . . ?
C11 C10 C15 126.9(4) . . ?
C9 C10 Co1 69.91(16) . . ?
C11 C10 Co1 70.91(16) . . ?
C15 C10 Co1 127.8(2) . . ?
C7 C11 C10 107.5(3) . . ?
C7 C11 C16 126.5(4) . . ?
C10 C11 C16 125.8(4) . . ?
C7 C11 Co1 69.36(16) . . ?
C10 C11 Co1 69.77(15) . . ?
C16 C11 Co1 129.2(2) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C21 107.4(2) . . ?
C18 C17 C22 126.5(3) . . ?
C21 C17 C22 125.9(3) . . ?
C18 C17 Co2 70.41(15) . . ?
C21 C17 Co2 70.11(14) . . ?
C22 C17 Co2 128.2(2) . . ?
C17 C18 C19 109.0(2) . . ?
C17 C18 C23 126.0(3) . . ?
C19 C18 C23 125.1(3) . . ?
C17 C18 Co2 69.77(14) . . ?
C19 C18 Co2 70.85(15) . . ?
C23 C18 Co2 126.1(2) . . ?
C18 C19 C20 107.6(3) . . ?
C18 C19 C24 126.6(4) . . ?
C20 C19 C24 125.7(4) . . ?
C18 C19 Co2 69.56(16) . . ?
C20 C19 Co2 69.87(15) . . ?
C24 C19 Co2 129.1(2) . . ?
C19 C20 C21 107.9(2) . . ?
C19 C20 C25 126.2(3) . . ?
C21 C20 C25 125.8(3) . . ?
C19 C20 Co2 70.62(16) . . ?
C21 C20 Co2 69.42(14) . . ?
C25 C20 Co2 127.7(2) . . ?
C17 C21 C20 108.1(2) . . ?
C17 C21 C26 126.7(3) . . ?
C20 C21 C26 124.8(3) . . ?
C17 C21 Co2 69.98(14) . . ?
C20 C21 Co2 70.46(15) . . ?
C26 C21 Co2 131.00(19) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 Co1 C7 39.65(14) . . ?
C8 Co1 C9 39.56(15) . . ?
C7 Co1 C9 65.98(12) . . ?
C8 Co1 B6 134.34(15) . . ?
C7 Co1 B6 100.00(12) . . ?
C9 Co1 B6 161.68(12) . . ?
C8 Co1 B1 100.10(12) . . ?
C7 Co1 B1 134.82(14) . . ?
C9 Co1 B1 96.22(11) . . ?
B6 Co1 B1 102.09(11) . . ?
C8 Co1 C10 66.63(13) . . ?
C7 Co1 C10 66.05(12) . . ?
C9 Co1 C10 39.52(14) . . ?
B6 Co1 C10 125.20(14) . . ?
B1 Co1 C10 125.80(12) . . ?
C8 Co1 B3 135.32(14) . . ?
C7 Co1 B3 167.42(11) . . ?
C9 Co1 B3 103.53(11) . . ?
B6 Co1 B3 88.65(10) . . ?
B1 Co1 B3 50.34(10) . . ?
C10 Co1 B3 101.51(11) . . ?
C8 Co1 C11 66.44(12) . . ?
C7 Co1 C11 39.24(13) . . ?
C9 Co1 C11 65.98(11) . . ?
B6 Co1 C11 95.71(12) . . ?
B1 Co1 C11 162.20(11) . . ?
C10 Co1 C11 39.32(12) . . ?
B3 Co1 C11 131.32(12) . . ?
C8 Co1 B4 165.38(12) . . ?
C7 Co1 B4 131.86(13) . . ?
C9 Co1 B4 131.04(14) . . ?
B6 Co1 B4 49.40(11) . . ?
B1 Co1 B4 91.76(10) . . ?
C10 Co1 B4 99.48(12) . . ?
B3 Co1 B4 49.28(10) . . ?
C11 Co1 B4 100.12(11) . . ?
C8 Co1 H2 108.5(10) . . ?
C7 Co1 H2 92.0(10) . . ?
C9 Co1 H2 147.5(11) . . ?
B6 Co1 H2 37.7(11) . . ?
B1 Co1 H2 82.4(10) . . ?
C10 Co1 H2 151.5(10) . . ?
B3 Co1 H2 100.4(10) . . ?
C11 Co1 H2 112.3(10) . . ?
B4 Co1 H2 81.4(11) . . ?
C17 Co2 C21 39.92(10) . . ?
C17 Co2 C18 39.82(11) . . ?
C21 Co2 C18 66.59(11) . . ?
C17 Co2 B5 137.77(12) . . ?
C21 Co2 B5 162.11(12) . . ?
C18 Co2 B5 102.49(12) . . ?
C17 Co2 C20 67.20(11) . . ?
C21 Co2 C20 40.13(11) . . ?
C18 Co2 C20 66.42(11) . . ?
B5 Co2 C20 123.32(13) . . ?
C17 Co2 B3 131.61(10) . . ?
C21 Co2 B3 100.90(10) . . ?
C18 Co2 B3 167.04(11) . . ?
B5 Co2 B3 88.71(10) . . ?
C20 Co2 B3 102.04(11) . . ?
C17 Co2 C19 67.04(11) . . ?
C21 Co2 C19 66.84(11) . . ?
C18 Co2 C19 39.58(12) . . ?
B5 Co2 C19 95.61(12) . . ?
C20 Co2 C19 39.50(12) . . ?
B3 Co2 C19 133.80(12) . . ?
C17 Co2 B2 98.54(10) . . ?
C21 Co2 B2 96.94(10) . . ?
C18 Co2 B2 132.14(12) . . ?
B5 Co2 B2 100.78(11) . . ?
C20 Co2 B2 128.61(11) . . ?
B3 Co2 B2 49.91(9) . . ?
C19 Co2 B2 163.41(11) . . ?
C17 Co2 B4 166.11(11) . . ?
C21 Co2 B4 128.74(11) . . ?
C18 Co2 B4 135.58(12) . . ?
B5 Co2 B4 49.09(11) . . ?
C20 Co2 B4 98.91(11) . . ?
B3 Co2 B4 49.32(10) . . ?
C19 Co2 B4 102.27(11) . . ?
B2 Co2 B4 90.51(10) . . ?
C17 Co2 H9 109.3(11) . . ?
C21 Co2 H9 149.2(11) . . ?
C18 Co2 H9 89.8(11) . . ?
B5 Co2 H9 37.2(11) . . ?
C20 Co2 H9 147.0(11) . . ?
B3 Co2 H9 103.2(11) . . ?
C19 Co2 H9 107.7(11) . . ?
B2 Co2 H9 84.3(11) . . ?
B4 Co2 H9 81.9(11) . . ?
C2 Fe1 C1 91.48(14) . . ?
C2 Fe1 C3 100.41(14) . . ?
C1 Fe1 C3 96.83(15) . . ?
C2 Fe1 B1 88.65(12) . . ?
C1 Fe1 B1 102.30(12) . . ?
C3 Fe1 B1 158.62(12) . . ?
C2 Fe1 B2 132.31(11) . . ?
C1 Fe1 B2 110.02(12) . . ?
C3 Fe1 B2 117.67(12) . . ?
B1 Fe1 B2 46.23(9) . . ?
C2 Fe1 Fe2 89.65(9) . . ?
C1 Fe1 Fe2 158.10(10) . . ?
C3 Fe1 Fe2 104.46(10) . . ?
B1 Fe1 Fe2 55.86(7) . . ?
B2 Fe1 Fe2 55.22(7) . . ?
C2 Fe1 H1A 166.0(10) . . ?
C1 Fe1 H1A 93.6(9) . . ?
C3 Fe1 H1A 92.0(10) . . ?
B1 Fe1 H1A 77.5(10) . . ?
B2 Fe1 H1A 33.8(9) . . ?
Fe2 Fe1 H1A 80.8(9) . . ?
C4 Fe2 C5 91.29(13) . . ?
C4 Fe2 C6 94.57(13) . . ?
C5 Fe2 C6 102.36(13) . . ?
C4 Fe2 B2 147.73(12) . . ?
C5 Fe2 B2 101.71(11) . . ?
C6 Fe2 B2 110.94(11) . . ?
C4 Fe2 B1 107.86(11) . . ?
C5 Fe2 B1 136.94(11) . . ?
C6 Fe2 B1 113.67(11) . . ?
B2 Fe2 B1 44.35(9) . . ?
C4 Fe2 Fe1 98.54(10) . . ?
C5 Fe2 Fe1 88.28(9) . . ?
C6 Fe2 Fe1 162.94(9) . . ?
B2 Fe2 Fe1 53.15(7) . . ?
B1 Fe2 Fe1 51.66(6) . . ?
C4 Fe2 H1 173.3(8) . . ?
C5 Fe2 H1 82.4(8) . . ?
C6 Fe2 H1 89.0(9) . . ?
B2 Fe2 H1 33.5(9) . . ?
B1 Fe2 H1 75.7(9) . . ?
Fe1 Fe2 H1 79.1(9) . . ?
C4 Fe2 H3 83.1(11) . . ?
C5 Fe2 H3 163.5(11) . . ?
C6 Fe2 H3 93.6(10) . . ?
B2 Fe2 H3 76.1(11) . . ?
B1 Fe2 H3 34.0(10) . . ?
Fe1 Fe2 H3 77.3(10) . . ?
H1 Fe2 H3 102.3(14) . . ?
B2 B1 B3 61.51(14) . . ?
B2 B1 Co1 118.58(16) . . ?
B3 B1 Co1 65.33(11) . . ?
B2 B1 Fe1 68.55(12) . . ?
B3 B1 Fe1 126.81(15) . . ?
Co1 B1 Fe1 132.53(12) . . ?
B2 B1 Fe2 67.62(12) . . ?
B3 B1 Fe2 102.84(14) . . ?
Co1 B1 Fe2 154.94(13) . . ?
Fe1 B1 Fe2 72.47(8) . . ?
B2 B1 H3 110.5(14) . . ?
B3 B1 H3 108.2(14) . . ?
Co1 B1 H3 113.4(14) . . ?
Fe1 B1 H3 105.2(14) . . ?
Fe2 B1 H3 47.0(14) . . ?
B1 B2 B3 61.62(15) . . ?
B1 B2 Co2 119.57(16) . . ?
B3 B2 Co2 64.61(11) . . ?
B1 B2 Fe1 65.22(12) . . ?
B3 B2 Fe1 123.80(15) . . ?
Co2 B2 Fe1 136.59(12) . . ?
B1 B2 Fe2 68.03(12) . . ?
B3 B2 Fe2 103.16(14) . . ?
Co2 B2 Fe2 151.76(13) . . ?
Fe1 B2 Fe2 71.63(8) . . ?
B1 B2 H1 111.2(12) . . ?
B3 B2 H1 108.7(12) . . ?
Co2 B2 H1 110.2(12) . . ?
Fe1 B2 H1 106.1(12) . . ?
Fe2 B2 H1 47.2(12) . . ?
B1 B2 H1A 107.5(13) . . ?
B3 B2 H1A 142.4(13) . . ?
Co2 B2 H1A 98.4(13) . . ?
Fe1 B2 H1A 46.7(13) . . ?
Fe2 B2 H1A 105.0(13) . . ?
H1 B2 H1A 108.7(17) . . ?
B2 B3 B4 117.29(18) . . ?
B2 B3 B1 56.87(14) . . ?
B4 B3 B1 117.92(18) . . ?
B2 B3 Co2 65.48(11) . . ?
B4 B3 Co2 67.17(12) . . ?
B1 B3 Co2 116.21(15) . . ?
B2 B3 Co1 113.79(15) . . ?
B4 B3 Co1 67.18(12) . . ?
B1 B3 Co1 64.32(11) . . ?
Co2 B3 Co1 125.60(12) . . ?
B2 B3 H4 115.6(14) . . ?
B4 B3 H4 119.1(14) . . ?
B1 B3 H4 115.1(15) . . ?
Co2 B3 H4 112.4(14) . . ?
Co1 B3 H4 114.8(14) . . ?
B5 B4 B6 58.92(16) . . ?
B5 B4 B3 111.48(19) . . ?
B6 B4 B3 110.6(2) . . ?
B5 B4 Co2 63.48(13) . . ?
B6 B4 Co2 113.30(17) . . ?
B3 B4 Co2 63.52(11) . . ?
B5 B4 Co1 113.70(18) . . ?
B6 B4 Co1 62.93(13) . . ?
B3 B4 Co1 63.54(11) . . ?
Co2 B4 Co1 119.49(12) . . ?
B5 B4 H5 122.0(14) . . ?
B6 B4 H5 119.3(15) . . ?
B3 B4 H5 119.7(15) . . ?
Co2 B4 H5 118.1(15) . . ?
Co1 B4 H5 112.2(14) . . ?
B6 B5 B4 60.73(16) . . ?
B6 B5 Co2 118.06(17) . . ?
B4 B5 Co2 67.44(13) . . ?
B6 B5 H7 113.1(15) . . ?
B4 B5 H7 127.8(15) . . ?
Co2 B5 H7 124.8(15) . . ?
B6 B5 H9 124.0(14) . . ?
B4 B5 H9 107.9(13) . . ?
Co2 B5 H9 47.4(13) . . ?
H7 B5 H9 114(2) . . ?
B6 B5 H8 49.8(13) . . ?
B4 B5 H8 105.8(13) . . ?
Co2 B5 H8 125.8(13) . . ?
H7 B5 H8 102(2) . . ?
H9 B5 H8 92.0(19) . . ?
B5 B6 B4 60.35(16) . . ?
B5 B6 Co1 118.91(17) . . ?
B4 B6 Co1 67.67(12) . . ?
B5 B6 H2 122.7(12) . . ?
B4 B6 H2 104.8(12) . . ?
Co1 B6 H2 45.7(12) . . ?
B5 B6 H8 47.0(13) . . ?
B4 B6 H8 102.8(13) . . ?
Co1 B6 H8 127.8(13) . . ?
H2 B6 H8 94.9(17) . . ?
B5 B6 H6 115.9(14) . . ?
B4 B6 H6 125.7(14) . . ?
Co1 B6 H6 119.7(14) . . ?
H2 B6 H6 116.0(18) . . ?
H8 B6 H6 107.4(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C7 C8 C9 -0.1(3) . . . . ?
C12 C7 C8 C9 -178.7(3) . . . . ?
Co1 C7 C8 C9 61.04(19) . . . . ?
C11 C7 C8 C13 175.1(3) . . . . ?
C12 C7 C8 C13 -3.5(5) . . . . ?
Co1 C7 C8 C13 -123.8(3) . . . . ?
C11 C7 C8 Co1 -61.1(2) . . . . ?
C12 C7 C8 Co1 120.3(3) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C13 C8 C9 C10 -175.8(3) . . . . ?
Co1 C8 C9 C10 60.3(2) . . . . ?
C7 C8 C9 C14 173.2(3) . . . . ?
C13 C8 C9 C14 -2.0(5) . . . . ?
Co1 C8 C9 C14 -125.9(3) . . . . ?
C7 C8 C9 Co1 -60.93(19) . . . . ?
C13 C8 C9 Co1 123.9(3) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C14 C9 C10 C11 -172.9(3) . . . . ?
Co1 C9 C10 C11 61.13(19) . . . . ?
C8 C9 C10 C15 177.3(3) . . . . ?
C14 C9 C10 C15 3.3(5) . . . . ?
Co1 C9 C10 C15 -122.7(3) . . . . ?
C8 C9 C10 Co1 -59.99(19) . . . . ?
C14 C9 C10 Co1 126.0(3) . . . . ?
C8 C7 C11 C10 0.8(3) . . . . ?
C12 C7 C11 C10 179.4(3) . . . . ?
Co1 C7 C11 C10 -59.57(19) . . . . ?
C8 C7 C11 C16 -175.5(3) . . . . ?
C12 C7 C11 C16 3.1(5) . . . . ?
Co1 C7 C11 C16 124.2(3) . . . . ?
C8 C7 C11 Co1 60.4(2) . . . . ?
C12 C7 C11 Co1 -121.0(3) . . . . ?
C9 C10 C11 C7 -1.2(3) . . . . ?
C15 C10 C11 C7 -177.3(3) . . . . ?
Co1 C10 C11 C7 59.32(19) . . . . ?
C9 C10 C11 C16 175.1(3) . . . . ?
C15 C10 C11 C16 -1.0(5) . . . . ?
Co1 C10 C11 C16 -124.4(3) . . . . ?
C9 C10 C11 Co1 -60.49(18) . . . . ?
C15 C10 C11 Co1 123.4(3) . . . . ?
C21 C17 C18 C19 -0.4(3) . . . . ?
C22 C17 C18 C19 -176.1(3) . . . . ?
Co2 C17 C18 C19 60.24(19) . . . . ?
C21 C17 C18 C23 178.8(3) . . . . ?
C22 C17 C18 C23 3.1(5) . . . . ?
Co2 C17 C18 C23 -120.5(3) . . . . ?
C21 C17 C18 Co2 -60.66(17) . . . . ?
C22 C17 C18 Co2 123.6(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C23 C18 C19 C20 -179.1(3) . . . . ?
Co2 C18 C19 C20 59.77(19) . . . . ?
C17 C18 C19 C24 176.2(3) . . . . ?
C23 C18 C19 C24 -3.1(5) . . . . ?
Co2 C18 C19 C24 -124.2(3) . . . . ?
C17 C18 C19 Co2 -59.57(18) . . . . ?
C23 C18 C19 Co2 121.2(3) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C24 C19 C20 C21 -176.0(3) . . . . ?
Co2 C19 C20 C21 59.66(17) . . . . ?
C18 C19 C20 C25 177.3(3) . . . . ?
C24 C19 C20 C25 1.3(5) . . . . ?
Co2 C19 C20 C25 -123.1(3) . . . . ?
C18 C19 C20 Co2 -59.58(19) . . . . ?
C24 C19 C20 Co2 124.4(3) . . . . ?
C18 C17 C21 C20 0.5(3) . . . . ?
C22 C17 C21 C20 176.2(3) . . . . ?
Co2 C17 C21 C20 -60.39(17) . . . . ?
C18 C17 C21 C26 -172.3(3) . . . . ?
C22 C17 C21 C26 3.4(4) . . . . ?
Co2 C17 C21 C26 126.8(3) . . . . ?
C18 C17 C21 Co2 60.85(18) . . . . ?
C22 C17 C21 Co2 -123.4(3) . . . . ?
C19 C20 C21 C17 -0.3(3) . . . . ?
C25 C20 C21 C17 -177.6(3) . . . . ?
Co2 C20 C21 C17 60.09(17) . . . . ?
C19 C20 C21 C26 172.6(3) . . . . ?
C25 C20 C21 C26 -4.6(4) . . . . ?
Co2 C20 C21 C26 -126.9(3) . . . . ?
C19 C20 C21 Co2 -60.43(18) . . . . ?
C25 C20 C21 Co2 122.3(3) . . . . ?
Co1 B1 B2 B3 33.24(15) . . . . ?
Fe1 B1 B2 B3 161.05(14) . . . . ?
Fe2 B1 B2 B3 -119.79(13) . . . . ?
B3 B1 B2 Co2 -29.90(15) . . . . ?
Co1 B1 B2 Co2 3.3(2) . . . . ?
Fe1 B1 B2 Co2 131.15(15) . . . . ?
Fe2 B1 B2 Co2 -149.69(16) . . . . ?
B3 B1 B2 Fe1 -161.05(14) . . . . ?
Co1 B1 B2 Fe1 -127.81(15) . . . . ?
Fe2 B1 B2 Fe1 79.16(7) . . . . ?
B3 B1 B2 Fe2 119.79(13) . . . . ?
Co1 B1 B2 Fe2 153.03(16) . . . . ?
Fe1 B1 B2 Fe2 -79.16(7) . . . . ?
B1 B2 B3 B4 -107.0(2) . . . . ?
Co2 B2 B3 B4 44.33(17) . . . . ?
Fe1 B2 B3 B4 -86.2(2) . . . . ?
Fe2 B2 B3 B4 -162.74(16) . . . . ?
Co2 B2 B3 B1 151.32(15) . . . . ?
Fe1 B2 B3 B1 20.78(16) . . . . ?
Fe2 B2 B3 B1 -55.74(13) . . . . ?
B1 B2 B3 Co2 -151.32(15) . . . . ?
Fe1 B2 B3 Co2 -130.54(16) . . . . ?
Fe2 B2 B3 Co2 152.94(12) . . . . ?
B1 B2 B3 Co1 -31.44(15) . . . . ?
Co2 B2 B3 Co1 119.88(13) . . . . ?
Fe1 B2 B3 Co1 -10.7(2) . . . . ?
Fe2 B2 B3 Co1 -87.19(14) . . . . ?
Co1 B1 B3 B2 -148.02(15) . . . . ?
Fe1 B1 B3 B2 -22.18(17) . . . . ?
Fe2 B1 B3 B2 55.39(13) . . . . ?
B2 B1 B3 B4 105.9(2) . . . . ?
Co1 B1 B3 B4 -42.12(16) . . . . ?
Fe1 B1 B3 B4 83.7(2) . . . . ?
Fe2 B1 B3 B4 161.29(16) . . . . ?
B2 B1 B3 Co2 29.12(15) . . . . ?
Co1 B1 B3 Co2 -118.90(14) . . . . ?
Fe1 B1 B3 Co2 6.9(2) . . . . ?
Fe2 B1 B3 Co2 84.51(15) . . . . ?
B2 B1 B3 Co1 148.02(15) . . . . ?
Fe1 B1 B3 Co1 125.84(17) . . . . ?
Fe2 B1 B3 Co1 -156.59(12) . . . . ?
B2 B3 B4 B5 -0.7(3) . . . . ?
B1 B3 B4 B5 -65.7(3) . . . . ?
Co2 B3 B4 B5 42.93(17) . . . . ?
Co1 B3 B4 B5 -106.66(19) . . . . ?
B2 B3 B4 B6 62.9(3) . . . . ?
B1 B3 B4 B6 -2.1(3) . . . . ?
Co2 B3 B4 B6 106.53(18) . . . . ?
Co1 B3 B4 B6 -43.06(16) . . . . ?
B2 B3 B4 Co2 -43.61(16) . . . . ?
B1 B3 B4 Co2 -108.61(18) . . . . ?
Co1 B3 B4 Co2 -149.59(11) . . . . ?
B2 B3 B4 Co1 105.98(18) . . . . ?
B1 B3 B4 Co1 40.98(16) . . . . ?
Co2 B3 B4 Co1 149.59(11) . . . . ?
B3 B4 B5 B6 101.8(2) . . . . ?
Co2 B4 B5 B6 144.78(18) . . . . ?
Co1 B4 B5 B6 32.33(17) . . . . ?
B6 B4 B5 Co2 -144.78(18) . . . . ?
B3 B4 B5 Co2 -42.95(16) . . . . ?
Co1 B4 B5 Co2 -112.45(14) . . . . ?
Co2 B5 B6 B4 37.13(19) . . . . ?
B4 B5 B6 Co1 -35.53(19) . . . . ?
Co2 B5 B6 Co1 1.6(3) . . . . ?
B3 B4 B6 B5 -103.3(2) . . . . ?
Co2 B4 B6 B5 -34.19(17) . . . . ?
Co1 B4 B6 B5 -146.64(18) . . . . ?
B5 B4 B6 Co1 146.64(18) . . . . ?
B3 B4 B6 Co1 43.35(15) . . . . ?
Co2 B4 B6 Co1 112.45(14) . . . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.063

_shelxl_version_number           2012-9

_database_code_depnum_ccdc_archive 'CCDC 1026975'
#######################################################################
#
#                 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_5

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H33 B3 Co2 O11 Ru4'
_chemical_formula_weight         1136.14

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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.5232(2)
_cell_length_b                   19.2392(5)
_cell_length_c                   11.2114(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.8620(10)
_cell_angle_gamma                90
_cell_volume                     1892.77(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5738
_cell_measurement_theta_min      1.971
_cell_measurement_theta_max      25.242

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.466
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5991
_exptl_absorpt_correction_T_max  0.7092
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14677
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.836
_reflns_number_total             5738
_reflns_number_gt                5335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_max     0.710
_reflns_Friedel_fraction_full    0.691

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEXII (Bruker, 2012)'
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-97 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0315P)²+0.1417P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2010 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.512(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5738
_refine_ls_number_parameters     476
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0580
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.008
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.9561(9) 0.2345(5) 0.3366(8) 0.0313(19) Uani 1 1 d . . . . .
H1 H 0.9789 0.2415 0.4398 0.038 Uiso 1 1 calc R U . . .
B2 B 0.8626(9) 0.2774(5) 0.0608(8) 0.0283(18) Uani 1 1 d . . . . .
B3 B 0.8434(9) 0.2178(5) 0.1871(8) 0.0284(19) Uani 1 1 d . . . . .
C1 C 0.7186(10) 0.3999(4) 0.2416(8) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.8165(11) 0.3781(4) 0.3668(8) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.9681(10) 0.3903(5) 0.3784(9) 0.047(2) Uani 1 1 d . . . . .
C4 C 0.9600(11) 0.4215(4) 0.2591(9) 0.048(2) Uani 1 1 d . . . . .
C5 C 0.8077(11) 0.4262(4) 0.1748(8) 0.048(2) Uani 1 1 d . . . . .
C6 C 0.7467(14) 0.4617(5) 0.0450(10) 0.072(3) Uani 1 1 d . . . . .
H6A H 0.7344 0.5104 0.0567 0.107 Uiso 1 1 calc R U . . .
H6B H 0.6499 0.4418 -0.0078 0.107 Uiso 1 1 calc R U . . .
H6C H 0.8169 0.4554 0.0034 0.107 Uiso 1 1 calc R U . . .
C7 C 0.5493(11) 0.4088(6) 0.2001(11) 0.077(3) Uani 1 1 d . . . . .
H7A H 0.5079 0.3689 0.2265 0.115 Uiso 1 1 calc R U . . .
H7B H 0.5028 0.4134 0.1076 0.115 Uiso 1 1 calc R U . . .
H7C H 0.5291 0.4498 0.2397 0.115 Uiso 1 1 calc R U . . .
C8 C 0.7669(12) 0.3513(5) 0.4695(9) 0.066(3) Uani 1 1 d . . . . .
H8A H 0.6608 0.3615 0.4461 0.098 Uiso 1 1 calc R U . . .
H8B H 0.8257 0.3734 0.5504 0.098 Uiso 1 1 calc R U . . .
H8C H 0.7824 0.3020 0.4779 0.098 Uiso 1 1 calc R U . . .
C9 C 1.1049(12) 0.3851(6) 0.5022(10) 0.069(3) Uani 1 1 d . . . . .
H9A H 1.1953 0.3927 0.4856 0.103 Uiso 1 1 calc R U . . .
H9B H 1.1088 0.3396 0.5388 0.103 Uiso 1 1 calc R U . . .
H9C H 1.0987 0.4195 0.5620 0.103 Uiso 1 1 calc R U . . .
C10 C 1.0924(13) 0.4502(6) 0.2350(12) 0.077(3) Uani 1 1 d . . . . .
H10A H 1.0692 0.4502 0.1436 0.116 Uiso 1 1 calc R U . . .
H10B H 1.1806 0.4219 0.2783 0.116 Uiso 1 1 calc R U . . .
H10C H 1.1124 0.4969 0.2675 0.116 Uiso 1 1 calc R U . . .
C11 C 0.8403(10) 0.0495(5) 0.3029(8) 0.047(2) Uani 1 1 d . . . . .
C12 C 0.9786(10) 0.0245(4) 0.2943(8) 0.044(2) Uani 1 1 d . . . . .
C13 C 1.1032(10) 0.0538(5) 0.3982(8) 0.044(2) Uani 1 1 d . . . . .
C14 C 1.0449(11) 0.0966(5) 0.4700(8) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.8828(10) 0.0922(5) 0.4145(8) 0.048(2) Uani 1 1 d . . . . .
C16 C 0.6789(12) 0.0284(6) 0.2182(10) 0.077(3) Uani 1 1 d . . . . .
H16A H 0.6724 0.0191 0.1321 0.116 Uiso 1 1 calc R U . . .
H16B H 0.6102 0.0654 0.2158 0.116 Uiso 1 1 calc R U . . .
H16C H 0.6517 -0.0126 0.2530 0.116 Uiso 1 1 calc R U . . .
C17 C 0.9857(13) -0.0279(5) 0.1990(10) 0.074(3) Uani 1 1 d . . . . .
H17A H 1.0820 -0.0243 0.1906 0.112 Uiso 1 1 calc R U . . .
H17B H 0.9048 -0.0194 0.1165 0.112 Uiso 1 1 calc R U . . .
H17C H 0.9749 -0.0736 0.2284 0.112 Uiso 1 1 calc R U . . .
C18 C 1.2682(11) 0.0382(6) 0.4352(11) 0.074(3) Uani 1 1 d . . . . .
H18A H 1.3259 0.0805 0.4590 0.111 Uiso 1 1 calc R U . . .
H18B H 1.2830 0.0173 0.3632 0.111 Uiso 1 1 calc R U . . .
H18C H 1.3019 0.0067 0.5073 0.111 Uiso 1 1 calc R U . . .
C19 C 1.1375(13) 0.1303(6) 0.5953(9) 0.076(3) Uani 1 1 d . . . . .
H19A H 1.1795 0.0953 0.6606 0.114 Uiso 1 1 calc R U . . .
H19B H 1.0741 0.1611 0.6201 0.114 Uiso 1 1 calc R U . . .
H19C H 1.2188 0.1563 0.5861 0.114 Uiso 1 1 calc R U . . .
C20 C 0.7785(13) 0.1226(6) 0.4742(11) 0.075(3) Uani 1 1 d . . . . .
H20A H 0.6770 0.1263 0.4093 0.113 Uiso 1 1 calc R U . . .
H20B H 0.8144 0.1679 0.5085 0.113 Uiso 1 1 calc R U . . .
H20C H 0.7778 0.0928 0.5427 0.113 Uiso 1 1 calc R U . . .
C21 C 0.9108(10) 0.2726(5) -0.2171(7) 0.048(2) Uani 1 1 d . . . . .
C22 C 0.6424(10) 0.3536(6) -0.2443(8) 0.049(2) Uani 1 1 d . . . . .
C23 C 0.6302(11) 0.2077(6) -0.2709(8) 0.054(2) Uani 1 1 d . . . . .
C24 C 0.4826(10) 0.3179(6) -0.0657(9) 0.055(2) Uani 1 1 d . . . . .
C25 C 0.4911(9) 0.1770(6) -0.0652(8) 0.052(2) Uani 1 1 d . . . . .
C26 C 0.5610(8) 0.2368(5) 0.1749(8) 0.0395(19) Uani 1 1 d . . . . .
C27 C 0.7369(11) 0.0928(6) -0.0744(9) 0.056(2) Uani 1 1 d . . . . .
C28 C 1.0013(11) 0.1408(5) -0.0558(8) 0.047(2) Uani 1 1 d . . . . .
C29 C 1.2107(9) 0.1598(6) 0.2063(9) 0.053(2) Uani 1 1 d . . . . .
C30 C 1.2541(9) 0.2681(6) 0.3733(8) 0.052(2) Uani 1 1 d . . . . .
C31 C 1.1650(9) 0.2992(5) 0.1077(9) 0.047(2) Uani 1 1 d . . . . .
Co1 Co 0.86312(11) 0.32011(5) 0.22308(9) 0.0295(2) Uani 1 1 d . . . . .
Co2 Co 0.95935(12) 0.13302(6) 0.27967(10) 0.0297(2) Uani 1 1 d . . . . .
O1 O 1.0100(8) 0.2728(4) -0.2498(6) 0.072(2) Uani 1 1 d . . . . .
O2 O 0.5753(9) 0.3989(4) -0.3029(7) 0.079(2) Uani 1 1 d . . . . .
O3 O 0.5589(9) 0.1678(4) -0.3454(7) 0.083(2) Uani 1 1 d . . . . .
O4 O 0.3915(8) 0.3559(4) -0.1245(7) 0.082(2) Uani 1 1 d . . . . .
O5 O 0.4092(8) 0.1332(5) -0.1198(8) 0.090(3) Uani 1 1 d . . . . .
O6 O 0.5230(6) 0.2323(4) 0.2585(6) 0.0633(19) Uani 1 1 d . . . . .
O7 O 0.6661(10) 0.0459(5) -0.1292(9) 0.102(3) Uani 1 1 d . . . . .
O8 O 1.0829(8) 0.1269(4) -0.1068(7) 0.079(2) Uani 1 1 d . . . . .
O9 O 1.2869(8) 0.1155(4) 0.1982(8) 0.078(2) Uani 1 1 d . . . . .
O10 O 1.3532(8) 0.2808(5) 0.4662(7) 0.094(3) Uani 1 1 d . . . . .
O11 O 1.2033(8) 0.3329(4) 0.0437(7) 0.077(2) Uani 1 1 d . . . . .
Ru1 Ru 0.75378(7) 0.27399(4) -0.15090(6) 0.03547(16) Uani 1 1 d . . . . .
Ru2 Ru 0.62375(6) 0.24756(3) 0.03364(5) 0.03178(15) Uani 1 1 d . . . . .
Ru3 Ru 0.86469(6) 0.16368(3) 0.02056(5) 0.02837(14) Uani 1 1 d . . . . .
Ru4 Ru 1.09737(6) 0.23979(3) 0.21417(5) 0.02919(14) Uani 1 1 d . . . . .
H3 H 0.894(9) 0.147(5) 0.259(8) 0.035 Uiso 1 1 d . U . . .
H2 H 0.857(8) 0.300(4) 0.004(7) 0.035 Uiso 1 1 d . U . . .


_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
B1 B3 1.633(12) . ?
B1 Co2 2.057(9) . ?
B1 Co1 2.060(9) . ?
B1 Ru4 2.267(8) . ?
B1 H1 1.1000 . ?
B2 B3 1.886(11) . ?
B2 Co1 1.994(9) . ?
B2 Ru1 2.191(8) . ?
B2 Ru3 2.236(10) . ?
B2 Ru2 2.249(8) . ?
B2 Ru4 2.343(9) . ?
B2 H2 0.75(7) . ?
B3 Co1 2.004(9) . ?
B3 Co2 2.016(9) . ?
B3 Ru2 2.207(8) . ?
B3 Ru3 2.214(8) . ?
B3 Ru4 2.356(7) . ?
B3 H3 1.56(9) . ?
C1 C2 1.414(12) . ?
C1 C5 1.425(12) . ?
C1 C7 1.504(12) . ?
C1 Co1 2.125(8) . ?
C2 C3 1.418(12) . ?
C2 C8 1.495(12) . ?
C2 Co1 2.143(7) . ?
C3 C4 1.441(13) . ?
C3 C9 1.493(13) . ?
C3 Co1 2.122(8) . ?
C4 C5 1.392(13) . ?
C4 C10 1.494(12) . ?
C4 Co1 2.129(8) . ?
C5 C6 1.505(12) . ?
C5 Co1 2.124(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.419(12) . ?
C11 C12 1.440(12) . ?
C11 C16 1.515(13) . ?
C11 Co2 2.041(8) . ?
C12 C13 1.418(12) . ?
C12 C17 1.490(12) . ?
C12 Co2 2.096(8) . ?
C13 C14 1.407(12) . ?
C13 C18 1.492(13) . ?
C13 Co2 2.133(8) . ?
C14 C15 1.425(12) . ?
C14 C19 1.487(13) . ?
C14 Co2 2.087(8) . ?
C15 C20 1.514(12) . ?
C15 Co2 2.071(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O1 1.139(9) . ?
C21 Ru1 1.911(8) . ?
C22 O2 1.129(11) . ?
C22 Ru1 1.925(10) . ?
C23 O3 1.144(11) . ?
C23 Ru1 1.895(10) . ?
C24 O4 1.129(11) . ?
C24 Ru2 1.927(10) . ?
C25 O5 1.149(11) . ?
C25 Ru2 1.892(10) . ?
C26 O6 1.132(8) . ?
C26 Ru2 1.909(8) . ?
C27 O7 1.150(11) . ?
C27 Ru3 1.863(10) . ?
C28 O8 1.161(10) . ?
C28 Ru3 1.867(8) . ?
C29 O9 1.146(11) . ?
C29 Ru4 1.901(11) . ?
C30 O10 1.127(10) . ?
C30 Ru4 1.907(9) . ?
C31 O11 1.127(10) . ?
C31 Ru4 1.935(9) . ?
Co1 Ru4 2.7472(11) . ?
Co1 Ru2 2.8095(11) . ?
Co2 Ru4 2.6901(12) . ?
Co2 Ru3 2.7504(12) . ?
Co2 H3 0.63(8) . ?
Ru1 Ru3 2.7816(9) . ?
Ru1 Ru2 2.8396(8) . ?
Ru1 H2 1.70(7) . ?
Ru2 Ru3 2.8552(8) . ?
Ru3 Ru4 2.8334(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
B3 B1 Co2 65.0(4) . . ?
B3 B1 Co1 64.5(4) . . ?
Co2 B1 Co1 128.5(4) . . ?
B3 B1 Ru4 72.3(4) . . ?
Co2 B1 Ru4 76.8(3) . . ?
Co1 B1 Ru4 78.7(3) . . ?
B3 B1 H1 152.4 . . ?
Co2 B1 H1 115.0 . . ?
Co1 B1 H1 114.4 . . ?
Ru4 B1 H1 135.3 . . ?
B3 B2 Co1 62.1(4) . . ?
B3 B2 Ru1 130.7(5) . . ?
Co1 B2 Ru1 146.4(5) . . ?
B3 B2 Ru3 64.3(4) . . ?
Co1 B2 Ru3 126.2(4) . . ?
Ru1 B2 Ru3 77.9(3) . . ?
B3 B2 Ru2 63.8(3) . . ?
Co1 B2 Ru2 82.7(3) . . ?
Ru1 B2 Ru2 79.5(3) . . ?
Ru3 B2 Ru2 79.1(3) . . ?
B3 B2 Ru4 66.7(4) . . ?
Co1 B2 Ru4 78.1(3) . . ?
Ru1 B2 Ru4 134.5(4) . . ?
Ru3 B2 Ru4 76.4(3) . . ?
Ru2 B2 Ru4 130.3(4) . . ?
B3 B2 H2 171(6) . . ?
Co1 B2 H2 121(6) . . ?
Ru1 B2 H2 42(6) . . ?
Ru3 B2 H2 113(6) . . ?
Ru2 B2 H2 107(6) . . ?
Ru4 B2 H2 122(6) . . ?
B1 B3 B2 115.7(6) . . ?
B1 B3 Co1 68.1(4) . . ?
B2 B3 Co1 61.6(4) . . ?
B1 B3 Co2 67.7(4) . . ?
B2 B3 Co2 133.3(5) . . ?
Co1 B3 Co2 134.5(4) . . ?
B1 B3 Ru2 142.7(6) . . ?
B2 B3 Ru2 66.1(4) . . ?
Co1 B3 Ru2 83.6(3) . . ?
Co2 B3 Ru2 140.8(4) . . ?
B1 B3 Ru3 136.0(5) . . ?
B2 B3 Ru3 65.5(4) . . ?
Co1 B3 Ru3 126.8(4) . . ?
Co2 B3 Ru3 81.0(3) . . ?
Ru2 B3 Ru3 80.5(3) . . ?
B1 B3 Ru4 66.4(4) . . ?
B2 B3 Ru4 66.0(3) . . ?
Co1 B3 Ru4 77.7(3) . . ?
Co2 B3 Ru4 75.5(3) . . ?
Ru2 B3 Ru4 131.9(4) . . ?
Ru3 B3 Ru4 76.6(2) . . ?
B1 B3 H3 72(3) . . ?
B2 B3 H3 145(3) . . ?
Co1 B3 H3 140(3) . . ?
Co2 B3 H3 14(3) . . ?
Ru2 B3 H3 130(3) . . ?
Ru3 B3 H3 85(3) . . ?
Ru4 B3 H3 90(3) . . ?
C2 C1 C5 109.2(8) . . ?
C2 C1 C7 123.7(8) . . ?
C5 C1 C7 125.7(9) . . ?
C2 C1 Co1 71.3(5) . . ?
C5 C1 Co1 70.4(4) . . ?
C7 C1 Co1 135.1(7) . . ?
C1 C2 C3 107.3(7) . . ?
C1 C2 C8 125.7(9) . . ?
C3 C2 C8 126.9(9) . . ?
C1 C2 Co1 70.0(4) . . ?
C3 C2 Co1 69.8(4) . . ?
C8 C2 Co1 128.3(6) . . ?
C2 C3 C4 107.4(8) . . ?
C2 C3 C9 124.3(9) . . ?
C4 C3 C9 127.1(9) . . ?
C2 C3 Co1 71.4(5) . . ?
C4 C3 Co1 70.4(5) . . ?
C9 C3 Co1 133.1(7) . . ?
C5 C4 C3 108.8(8) . . ?
C5 C4 C10 125.7(9) . . ?
C3 C4 C10 125.3(10) . . ?
C5 C4 Co1 70.7(5) . . ?
C3 C4 Co1 69.9(5) . . ?
C10 C4 Co1 129.6(7) . . ?
C4 C5 C1 107.3(8) . . ?
C4 C5 C6 126.5(9) . . ?
C1 C5 C6 125.7(9) . . ?
C4 C5 Co1 71.1(5) . . ?
C1 C5 Co1 70.5(5) . . ?
C6 C5 Co1 130.3(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.3(8) . . ?
C15 C11 C16 125.5(9) . . ?
C12 C11 C16 126.9(9) . . ?
C15 C11 Co2 70.9(5) . . ?
C12 C11 Co2 71.7(5) . . ?
C16 C11 Co2 127.5(6) . . ?
C13 C12 C11 107.9(7) . . ?
C13 C12 C17 127.0(8) . . ?
C11 C12 C17 124.9(9) . . ?
C13 C12 Co2 71.8(5) . . ?
C11 C12 Co2 67.6(5) . . ?
C17 C12 Co2 130.1(6) . . ?
C14 C13 C12 108.2(8) . . ?
C14 C13 C18 124.5(9) . . ?
C12 C13 C18 127.1(8) . . ?
C14 C13 Co2 68.8(5) . . ?
C12 C13 Co2 69.0(5) . . ?
C18 C13 Co2 132.1(7) . . ?
C13 C14 C15 108.5(8) . . ?
C13 C14 C19 125.1(9) . . ?
C15 C14 C19 125.6(9) . . ?
C13 C14 Co2 72.3(5) . . ?
C15 C14 Co2 69.3(4) . . ?
C19 C14 Co2 132.2(7) . . ?
C11 C15 C14 108.0(8) . . ?
C11 C15 C20 127.0(9) . . ?
C14 C15 C20 124.8(9) . . ?
C11 C15 Co2 68.7(4) . . ?
C14 C15 Co2 70.6(4) . . ?
C20 C15 Co2 130.9(6) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 Ru1 176.2(8) . . ?
O2 C22 Ru1 177.6(9) . . ?
O3 C23 Ru1 177.6(8) . . ?
O4 C24 Ru2 175.0(9) . . ?
O5 C25 Ru2 176.6(8) . . ?
O6 C26 Ru2 178.1(8) . . ?
O7 C27 Ru3 175.3(10) . . ?
O8 C28 Ru3 178.0(8) . . ?
O9 C29 Ru4 173.9(8) . . ?
O10 C30 Ru4 174.8(9) . . ?
O11 C31 Ru4 178.7(9) . . ?
B2 Co1 B3 56.3(4) . . ?
B2 Co1 B1 94.7(4) . . ?
B3 Co1 B1 47.4(3) . . ?
B2 Co1 C3 147.6(3) . . ?
B3 Co1 C3 140.1(4) . . ?
B1 Co1 C3 92.8(4) . . ?
B2 Co1 C5 104.5(4) . . ?
B3 Co1 C5 153.9(3) . . ?
B1 Co1 C5 158.5(3) . . ?
C3 Co1 C5 65.7(4) . . ?
B2 Co1 C1 127.9(4) . . ?
B3 Co1 C1 135.7(3) . . ?
B1 Co1 C1 131.1(3) . . ?
C3 Co1 C1 64.9(3) . . ?
C5 Co1 C1 39.2(3) . . ?
B2 Co1 C4 113.4(4) . . ?
B3 Co1 C4 159.8(3) . . ?
B1 Co1 C4 124.4(4) . . ?
C3 Co1 C4 39.6(3) . . ?
C5 Co1 C4 38.2(3) . . ?
C1 Co1 C4 64.4(3) . . ?
B2 Co1 C2 166.5(4) . . ?
B3 Co1 C2 129.2(3) . . ?
B1 Co1 C2 96.7(3) . . ?
C3 Co1 C2 38.8(3) . . ?
C5 Co1 C2 65.7(3) . . ?
C1 Co1 C2 38.7(3) . . ?
C4 Co1 C2 65.3(3) . . ?
B2 Co1 Ru4 56.6(3) . . ?
B3 Co1 Ru4 56.9(2) . . ?
B1 Co1 Ru4 54.0(2) . . ?
C3 Co1 Ru4 104.9(2) . . ?
C5 Co1 Ru4 131.0(3) . . ?
C1 Co1 Ru4 167.3(2) . . ?
C4 Co1 Ru4 103.0(3) . . ?
C2 Co1 Ru4 136.7(3) . . ?
B2 Co1 Ru2 52.6(2) . . ?
B3 Co1 Ru2 51.3(2) . . ?
B1 Co1 Ru2 95.6(2) . . ?
C3 Co1 Ru2 157.2(2) . . ?
C5 Co1 Ru2 103.7(3) . . ?
C1 Co1 Ru2 93.8(2) . . ?
C4 Co1 Ru2 139.8(3) . . ?
C2 Co1 Ru2 118.9(3) . . ?
Ru4 Co1 Ru2 97.18(3) . . ?
B3 Co2 C11 118.8(3) . . ?
B3 Co2 B1 47.3(3) . . ?
C11 Co2 B1 129.2(4) . . ?
B3 Co2 C15 113.9(3) . . ?
C11 Co2 C15 40.4(3) . . ?
B1 Co2 C15 94.7(4) . . ?
B3 Co2 C14 135.7(3) . . ?
C11 Co2 C14 67.7(3) . . ?
B1 Co2 C14 92.8(3) . . ?
C15 Co2 C14 40.1(3) . . ?
B3 Co2 C12 149.2(3) . . ?
C11 Co2 C12 40.7(3) . . ?
B1 Co2 C12 158.7(3) . . ?
C15 Co2 C12 67.1(3) . . ?
C14 Co2 C12 66.3(3) . . ?
B3 Co2 C13 171.6(3) . . ?
C11 Co2 C13 67.2(3) . . ?
B1 Co2 C13 124.6(3) . . ?
C15 Co2 C13 66.3(3) . . ?
C14 Co2 C13 38.9(3) . . ?
C12 Co2 C13 39.2(3) . . ?
B3 Co2 Ru4 58.0(2) . . ?
C11 Co2 Ru4 172.2(3) . . ?
B1 Co2 Ru4 55.1(2) . . ?
C15 Co2 Ru4 146.8(3) . . ?
C14 Co2 Ru4 119.8(3) . . ?
C12 Co2 Ru4 138.1(2) . . ?
C13 Co2 Ru4 116.9(2) . . ?
B3 Co2 Ru3 52.7(2) . . ?
C11 Co2 Ru3 109.5(3) . . ?
B1 Co2 Ru3 94.9(2) . . ?
C15 Co2 Ru3 142.0(3) . . ?
C14 Co2 Ru3 171.6(2) . . ?
C12 Co2 Ru3 106.2(2) . . ?
C13 Co2 Ru3 132.8(2) . . ?
Ru4 Co2 Ru3 62.76(3) . . ?
B3 Co2 H3 37(8) . . ?
C11 Co2 H3 83(8) . . ?
B1 Co2 H3 65(8) . . ?
C15 Co2 H3 82(8) . . ?
C14 Co2 H3 117(7) . . ?
C12 Co2 H3 120(8) . . ?
C13 Co2 H3 147(8) . . ?
Ru4 Co2 H3 95(8) . . ?
Ru3 Co2 H3 69(7) . . ?
C23 Ru1 C21 94.5(4) . . ?
C23 Ru1 C22 95.2(4) . . ?
C21 Ru1 C22 98.5(4) . . ?
C23 Ru1 B2 133.7(4) . . ?
C21 Ru1 B2 108.0(3) . . ?
C22 Ru1 B2 119.6(4) . . ?
C23 Ru1 Ru3 86.6(3) . . ?
C21 Ru1 Ru3 96.5(3) . . ?
C22 Ru1 Ru3 164.6(2) . . ?
B2 Ru1 Ru3 51.8(3) . . ?
C23 Ru1 Ru2 94.0(3) . . ?
C21 Ru1 Ru2 155.4(3) . . ?
C22 Ru1 Ru2 103.6(2) . . ?
B2 Ru1 Ru2 51.2(2) . . ?
Ru3 Ru1 Ru2 61.04(2) . . ?
C23 Ru1 H2 151(3) . . ?
C21 Ru1 H2 100(2) . . ?
C22 Ru1 H2 107(3) . . ?
B2 Ru1 H2 17(3) . . ?
Ru3 Ru1 H2 67(3) . . ?
Ru2 Ru1 H2 63(2) . . ?
C25 Ru2 C26 93.2(4) . . ?
C25 Ru2 C24 90.5(4) . . ?
C26 Ru2 C24 100.5(3) . . ?
C25 Ru2 B3 119.0(4) . . ?
C26 Ru2 B3 80.3(3) . . ?
C24 Ru2 B3 150.5(4) . . ?
C25 Ru2 B2 132.3(3) . . ?
C26 Ru2 B2 122.8(3) . . ?
C24 Ru2 B2 109.9(4) . . ?
B3 Ru2 B2 50.1(3) . . ?
C25 Ru2 Co1 163.8(3) . . ?
C26 Ru2 Co1 81.4(2) . . ?
C24 Ru2 Co1 105.5(3) . . ?
B3 Ru2 Co1 45.1(2) . . ?
B2 Ru2 Co1 44.8(2) . . ?
C25 Ru2 Ru1 94.7(3) . . ?
C26 Ru2 Ru1 171.7(2) . . ?
C24 Ru2 Ru1 81.8(3) . . ?
B3 Ru2 Ru1 93.7(2) . . ?
B2 Ru2 Ru1 49.4(2) . . ?
Co1 Ru2 Ru1 90.37(3) . . ?
C25 Ru2 Ru3 86.1(3) . . ?
C26 Ru2 Ru3 119.9(2) . . ?
C24 Ru2 Ru3 139.6(3) . . ?
B3 Ru2 Ru3 49.9(2) . . ?
B2 Ru2 Ru3 50.2(3) . . ?
Co1 Ru2 Ru3 83.53(3) . . ?
Ru1 Ru2 Ru3 58.48(2) . . ?
C27 Ru3 C28 89.0(4) . . ?
C27 Ru3 B3 124.9(4) . . ?
C28 Ru3 B3 143.7(4) . . ?
C27 Ru3 B2 141.0(4) . . ?
C28 Ru3 B2 112.7(3) . . ?
B3 Ru3 B2 50.1(3) . . ?
C27 Ru3 Co2 108.7(3) . . ?
C28 Ru3 Co2 115.7(3) . . ?
B3 Ru3 Co2 46.4(2) . . ?
B2 Ru3 Co2 91.2(2) . . ?
C27 Ru3 Ru1 100.1(3) . . ?
C28 Ru3 Ru1 90.5(3) . . ?
B3 Ru3 Ru1 95.1(2) . . ?
B2 Ru3 Ru1 50.4(2) . . ?
Co2 Ru3 Ru1 140.73(4) . . ?
C27 Ru3 Ru4 163.6(3) . . ?
C28 Ru3 Ru4 89.8(3) . . ?
B3 Ru3 Ru4 54.0(2) . . ?
B2 Ru3 Ru4 53.5(2) . . ?
Co2 Ru3 Ru4 57.58(3) . . ?
Ru1 Ru3 Ru4 96.26(3) . . ?
C27 Ru3 Ru2 94.8(3) . . ?
C28 Ru3 Ru2 150.9(3) . . ?
B3 Ru3 Ru2 49.7(2) . . ?
B2 Ru3 Ru2 50.7(2) . . ?
Co2 Ru3 Ru2 90.41(3) . . ?
Ru1 Ru3 Ru2 60.48(2) . . ?
Ru4 Ru3 Ru2 94.21(2) . . ?
C29 Ru4 C30 91.3(4) . . ?
C29 Ru4 C31 96.8(4) . . ?
C30 Ru4 C31 94.7(4) . . ?
C29 Ru4 B1 118.2(4) . . ?
C30 Ru4 B1 83.1(3) . . ?
C31 Ru4 B1 144.9(3) . . ?
C29 Ru4 B2 127.8(3) . . ?
C30 Ru4 B2 140.8(4) . . ?
C31 Ru4 B2 79.4(3) . . ?
B1 Ru4 B2 80.6(3) . . ?
C29 Ru4 B3 114.9(3) . . ?
C30 Ru4 B3 124.3(3) . . ?
C31 Ru4 B3 126.7(3) . . ?
B1 Ru4 B3 41.3(3) . . ?
B2 Ru4 B3 47.3(3) . . ?
C29 Ru4 Co2 75.0(3) . . ?
C30 Ru4 Co2 104.5(3) . . ?
C31 Ru4 Co2 159.2(3) . . ?
B1 Ru4 Co2 48.1(2) . . ?
B2 Ru4 Co2 90.5(2) . . ?
B3 Ru4 Co2 46.5(2) . . ?
C29 Ru4 Co1 160.2(3) . . ?
C30 Ru4 Co1 99.0(3) . . ?
C31 Ru4 Co1 99.2(3) . . ?
B1 Ru4 Co1 47.3(2) . . ?
B2 Ru4 Co1 45.3(2) . . ?
B3 Ru4 Co1 45.5(2) . . ?
Co2 Ru4 Co1 85.98(3) . . ?
C29 Ru4 Ru3 80.5(3) . . ?
C30 Ru4 Ru3 163.5(3) . . ?
C31 Ru4 Ru3 100.4(3) . . ?
B1 Ru4 Ru3 88.2(2) . . ?
B2 Ru4 Ru3 50.1(2) . . ?
B3 Ru4 Ru3 49.5(2) . . ?
Co2 Ru4 Ru3 59.66(3) . . ?
Co1 Ru4 Ru3 85.08(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 B1 B3 B2 -128.7(6) . . . . ?
Co1 B1 B3 B2 40.3(5) . . . . ?
Ru4 B1 B3 B2 -45.3(5) . . . . ?
Co2 B1 B3 Co1 -169.0(3) . . . . ?
Ru4 B1 B3 Co1 -85.6(2) . . . . ?
Co1 B1 B3 Co2 169.0(3) . . . . ?
Ru4 B1 B3 Co2 83.3(2) . . . . ?
Co2 B1 B3 Ru2 147.6(9) . . . . ?
Co1 B1 B3 Ru2 -43.4(8) . . . . ?
Ru4 B1 B3 Ru2 -129.1(9) . . . . ?
Co2 B1 B3 Ru3 -48.1(7) . . . . ?
Co1 B1 B3 Ru3 120.9(7) . . . . ?
Ru4 B1 B3 Ru3 35.3(7) . . . . ?
Co2 B1 B3 Ru4 -83.3(2) . . . . ?
Co1 B1 B3 Ru4 85.6(2) . . . . ?
Co1 B2 B3 B1 -43.0(5) . . . . ?
Ru1 B2 B3 B1 175.0(6) . . . . ?
Ru3 B2 B3 B1 131.1(6) . . . . ?
Ru2 B2 B3 B1 -138.8(6) . . . . ?
Ru4 B2 B3 B1 45.5(5) . . . . ?
Ru1 B2 B3 Co1 -142.0(7) . . . . ?
Ru3 B2 B3 Co1 174.2(4) . . . . ?
Ru2 B2 B3 Co1 -95.7(3) . . . . ?
Ru4 B2 B3 Co1 88.6(3) . . . . ?
Co1 B2 B3 Co2 -125.9(7) . . . . ?
Ru1 B2 B3 Co2 92.1(8) . . . . ?
Ru3 B2 B3 Co2 48.3(6) . . . . ?
Ru2 B2 B3 Co2 138.4(7) . . . . ?
Ru4 B2 B3 Co2 -37.3(6) . . . . ?
Co1 B2 B3 Ru2 95.7(3) . . . . ?
Ru1 B2 B3 Ru2 -46.3(5) . . . . ?
Ru3 B2 B3 Ru2 -90.1(3) . . . . ?
Ru4 B2 B3 Ru2 -175.7(4) . . . . ?
Co1 B2 B3 Ru3 -174.2(4) . . . . ?
Ru1 B2 B3 Ru3 43.9(5) . . . . ?
Ru2 B2 B3 Ru3 90.1(3) . . . . ?
Ru4 B2 B3 Ru3 -85.6(2) . . . . ?
Co1 B2 B3 Ru4 -88.6(3) . . . . ?
Ru1 B2 B3 Ru4 129.5(6) . . . . ?
Ru3 B2 B3 Ru4 85.6(2) . . . . ?
Ru2 B2 B3 Ru4 175.7(4) . . . . ?
C5 C1 C2 C3 -0.3(10) . . . . ?
C7 C1 C2 C3 -167.5(8) . . . . ?
Co1 C1 C2 C3 60.1(6) . . . . ?
C5 C1 C2 C8 176.2(8) . . . . ?
C7 C1 C2 C8 9.0(14) . . . . ?
Co1 C1 C2 C8 -123.4(8) . . . . ?
C5 C1 C2 Co1 -60.4(6) . . . . ?
C7 C1 C2 Co1 132.4(9) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
C8 C2 C3 C4 -175.1(8) . . . . ?
Co1 C2 C3 C4 61.6(6) . . . . ?
C1 C2 C3 C9 169.8(8) . . . . ?
C8 C2 C3 C9 -6.6(14) . . . . ?
Co1 C2 C3 C9 -130.0(9) . . . . ?
C1 C2 C3 Co1 -60.2(6) . . . . ?
C8 C2 C3 Co1 123.3(9) . . . . ?
C2 C3 C4 C5 -2.0(10) . . . . ?
C9 C3 C4 C5 -170.0(9) . . . . ?
Co1 C3 C4 C5 60.2(6) . . . . ?
C2 C3 C4 C10 172.8(8) . . . . ?
C9 C3 C4 C10 4.8(15) . . . . ?
Co1 C3 C4 C10 -125.0(9) . . . . ?
C2 C3 C4 Co1 -62.2(6) . . . . ?
C9 C3 C4 Co1 129.8(9) . . . . ?
C3 C4 C5 C1 1.8(10) . . . . ?
C10 C4 C5 C1 -173.0(8) . . . . ?
Co1 C4 C5 C1 61.5(6) . . . . ?
C3 C4 C5 C6 173.6(8) . . . . ?
C10 C4 C5 C6 -1.1(15) . . . . ?
Co1 C4 C5 C6 -126.6(9) . . . . ?
C3 C4 C5 Co1 -59.8(6) . . . . ?
C10 C4 C5 Co1 125.5(9) . . . . ?
C2 C1 C5 C4 -0.9(10) . . . . ?
C7 C1 C5 C4 166.0(8) . . . . ?
Co1 C1 C5 C4 -61.9(6) . . . . ?
C2 C1 C5 C6 -172.8(8) . . . . ?
C7 C1 C5 C6 -5.9(14) . . . . ?
Co1 C1 C5 C6 126.2(9) . . . . ?
C2 C1 C5 Co1 61.0(6) . . . . ?
C7 C1 C5 Co1 -132.1(9) . . . . ?
C15 C11 C12 C13 -1.7(9) . . . . ?
C16 C11 C12 C13 -175.6(8) . . . . ?
Co2 C11 C12 C13 60.8(6) . . . . ?
C15 C11 C12 C17 173.4(8) . . . . ?
C16 C11 C12 C17 -0.6(14) . . . . ?
Co2 C11 C12 C17 -124.2(8) . . . . ?
C15 C11 C12 Co2 -62.4(6) . . . . ?
C16 C11 C12 Co2 123.7(9) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
C17 C12 C13 C14 -175.2(8) . . . . ?
Co2 C12 C13 C14 57.8(6) . . . . ?
C11 C12 C13 C18 174.3(9) . . . . ?
C17 C12 C13 C18 -0.6(15) . . . . ?
Co2 C12 C13 C18 -127.6(10) . . . . ?
C11 C12 C13 Co2 -58.1(5) . . . . ?
C17 C12 C13 Co2 127.0(9) . . . . ?
C12 C13 C14 C15 2.2(9) . . . . ?
C18 C13 C14 C15 -172.6(9) . . . . ?
Co2 C13 C14 C15 60.1(6) . . . . ?
C12 C13 C14 C19 172.5(9) . . . . ?
C18 C13 C14 C19 -2.3(15) . . . . ?
Co2 C13 C14 C19 -129.6(9) . . . . ?
C12 C13 C14 Co2 -57.9(6) . . . . ?
C18 C13 C14 Co2 127.3(9) . . . . ?
C12 C11 C15 C14 3.0(9) . . . . ?
C16 C11 C15 C14 177.0(8) . . . . ?
Co2 C11 C15 C14 -59.9(6) . . . . ?
C12 C11 C15 C20 -171.2(8) . . . . ?
C16 C11 C15 C20 2.8(14) . . . . ?
Co2 C11 C15 C20 125.8(9) . . . . ?
C12 C11 C15 Co2 62.9(5) . . . . ?
C16 C11 C15 Co2 -123.1(9) . . . . ?
C13 C14 C15 C11 -3.3(9) . . . . ?
C19 C14 C15 C11 -173.5(8) . . . . ?
Co2 C14 C15 C11 58.7(6) . . . . ?
C13 C14 C15 C20 171.1(8) . . . . ?
C19 C14 C15 C20 0.9(14) . . . . ?
Co2 C14 C15 C20 -126.9(9) . . . . ?
C13 C14 C15 Co2 -62.0(6) . . . . ?
C19 C14 C15 Co2 127.8(9) . . . . ?

_refine_diff_density_max         0.695
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.078

_shelxl_version_number           2012-9

_database_code_depnum_ccdc_archive 'CCDC 1026976'
#######################################################################
#
#                 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_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H34 B Ir2 O4'
_chemical_formula_weight         733.68

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'
B B 0.0013 0.0007 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclini
_symmetry_space_group_name_H-M   P21/c

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                   10.4560(3)
_cell_length_b                   21.0575(6)
_cell_length_c                   11.1328(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.3220(10)
_cell_angle_gamma                90.00
_cell_volume                     2313.12(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3486
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      28.4

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_absorpt_coefficient_mu    11.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 xs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16490
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         28.00
_reflns_number_total             5541
_reflns_number_gt                4503
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0636P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5541
_refine_ls_number_parameters     291
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.014
_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
C1 C 0.3373(6) 0.1410(3) 0.7258(6) 0.0336(14) Uani 1 1 d . . .
C2 C 0.3257(6) 0.0747(3) 0.7527(6) 0.0361(14) Uani 1 1 d . . .
C3 C 0.2458(6) 0.0450(3) 0.6360(6) 0.0375(14) Uani 1 1 d . . .
C4 C 0.2073(6) 0.0924(4) 0.5383(6) 0.0401(15) Uani 1 1 d . . .
C5 C 0.2646(6) 0.1524(3) 0.5959(6) 0.0376(15) Uani 1 1 d . . .
C6 C 0.2565(8) 0.2125(4) 0.5243(7) 0.057(2) Uani 1 1 d . . .
H6A H 0.2627 0.2479 0.5803 0.086 Uiso 1 1 calc R . .
H6B H 0.1718 0.2143 0.4557 0.086 Uiso 1 1 calc R . .
H6C H 0.3299 0.2143 0.4905 0.086 Uiso 1 1 calc R . .
C7 C 0.4189(7) 0.1876(4) 0.8202(7) 0.061(2) Uani 1 1 d . . .
H7A H 0.5128 0.1832 0.8284 0.092 Uiso 1 1 calc R . .
H7B H 0.4076 0.1800 0.9011 0.092 Uiso 1 1 calc R . .
H7C H 0.3891 0.2299 0.7920 0.092 Uiso 1 1 calc R . .
C8 C 0.3931(7) 0.0424(4) 0.8761(6) 0.057(2) Uani 1 1 d . . .
H8A H 0.3354 0.0093 0.8881 0.085 Uiso 1 1 calc R . .
H8B H 0.4101 0.0727 0.9442 0.085 Uiso 1 1 calc R . .
H8C H 0.4774 0.0245 0.8759 0.085 Uiso 1 1 calc R . .
C9 C 0.2148(8) -0.0251(4) 0.6204(8) 0.059(2) Uani 1 1 d . . .
H9A H 0.2924 -0.0475 0.6142 0.089 Uiso 1 1 calc R . .
H9B H 0.1390 -0.0321 0.5444 0.089 Uiso 1 1 calc R . .
H9C H 0.1933 -0.0405 0.6927 0.089 Uiso 1 1 calc R . .
C10 C 0.1321(8) 0.0808(4) 0.4005(6) 0.058(2) Uani 1 1 d . . .
H10A H 0.1955 0.0769 0.3552 0.087 Uiso 1 1 calc R . .
H10B H 0.0720 0.1157 0.3665 0.087 Uiso 1 1 calc R . .
H10C H 0.0806 0.0423 0.3913 0.087 Uiso 1 1 calc R . .
C11 C -0.2075(7) 0.0994(4) 0.8523(8) 0.055(2) Uani 1 1 d . . .
C12 C -0.2851(7) 0.1172(3) 0.7276(6) 0.0415(16) Uani 1 1 d . . .
C13 C -0.2712(6) 0.1843(3) 0.7141(6) 0.0363(14) Uani 1 1 d . . .
C14 C -0.1843(7) 0.2091(4) 0.8302(7) 0.0474(17) Uani 1 1 d . . .
C15 C -0.1374(7) 0.1566(4) 0.9180(6) 0.051(2) Uani 1 1 d . . .
C16 C -0.0461(10) 0.1591(5) 1.0540(7) 0.081(3) Uani 1 1 d . . .
H16A H 0.0110 0.1959 1.0666 0.122 Uiso 1 1 calc R . .
H16B H 0.0091 0.1216 1.0734 0.122 Uiso 1 1 calc R . .
H16C H -0.0999 0.1614 1.1090 0.122 Uiso 1 1 calc R . .
C17 C -0.1934(9) 0.0341(5) 0.9101(9) 0.083(3) Uani 1 1 d . . .
H17A H -0.2562 0.0294 0.9558 0.124 Uiso 1 1 calc R . .
H17B H -0.1026 0.0285 0.9676 0.124 Uiso 1 1 calc R . .
H17C H -0.2121 0.0028 0.8439 0.124 Uiso 1 1 calc R . .
C18 C -0.3763(7) 0.0737(4) 0.6311(8) 0.059(2) Uani 1 1 d . . .
H18A H -0.3451 0.0308 0.6495 0.088 Uiso 1 1 calc R . .
H18B H -0.3757 0.0852 0.5478 0.088 Uiso 1 1 calc R . .
H18C H -0.4669 0.0771 0.6338 0.088 Uiso 1 1 calc R . .
C19 C -0.3454(7) 0.2237(4) 0.6003(7) 0.0543(19) Uani 1 1 d . . .
H19A H -0.4156 0.2475 0.6178 0.081 Uiso 1 1 calc R . .
H19B H -0.3851 0.1964 0.5284 0.081 Uiso 1 1 calc R . .
H19C H -0.2832 0.2524 0.5816 0.081 Uiso 1 1 calc R . .
C20 C -0.1473(9) 0.2772(4) 0.8602(8) 0.066(2) Uani 1 1 d . . .
H20A H -0.1201 0.2954 0.7934 0.100 Uiso 1 1 calc R . .
H20B H -0.0737 0.2799 0.9392 0.100 Uiso 1 1 calc R . .
H20C H -0.2241 0.2998 0.8672 0.100 Uiso 1 1 calc R . .
B1 B -0.4328(14) -0.1226(5) 0.7667(12) 0.068(3) Uani 1 1 d . . .
O1 O -0.447(3) -0.0620(9) 0.766(2) 0.100(8) Uani 0.559(16) 1 d PU A 1
O2 O -0.306(2) -0.1278(13) 0.858(2) 0.133(7) Uani 0.559(16) 1 d PU A 1
O3 O -0.439(3) -0.1469(11) 0.6602(16) 0.147(8) Uani 0.559(16) 1 d PU A 1
O4 O -0.517(3) -0.1397(12) 0.825(3) 0.170(10) Uani 0.559(16) 1 d PU A 1
O1' O -0.452(4) -0.0671(16) 0.700(2) 0.106(11) Uani 0.441(16) 1 d PU A 2
O2' O -0.399(5) -0.1392(17) 0.880(3) 0.170(11) Uani 0.441(16) 1 d PU A 2
O3' O -0.313(3) -0.1507(12) 0.759(4) 0.131(9) Uani 0.441(16) 1 d PU A 2
O4' O -0.5333(19) -0.1638(9) 0.699(2) 0.095(6) Uani 0.441(16) 1 d PU A 2
Ir1 Ir 0.12552(2) 0.117624(12) 0.68973(2) 0.03044(9) Uani 1 1 d . . .
Ir2 Ir -0.07298(2) 0.139083(13) 0.75527(2) 0.03299(10) Uani 1 1 d . . .


_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
C1 C5 1.414(9) . ?
C1 C2 1.441(9) . ?
C1 C7 1.485(9) . ?
C1 Ir1 2.172(6) . ?
C2 C3 1.435(9) . ?
C2 C8 1.485(9) . ?
C2 Ir1 2.172(6) . ?
C3 C4 1.432(9) . ?
C3 C9 1.509(10) . ?
C3 Ir1 2.186(6) . ?
C4 C5 1.453(10) . ?
C4 C10 1.494(9) . ?
C4 Ir1 2.193(6) . ?
C5 C6 1.484(10) . ?
C5 Ir1 2.179(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.408(10) . ?
C11 C15 1.473(12) . ?
C11 C17 1.505(11) . ?
C11 Ir2 2.203(8) . ?
C12 C13 1.433(10) . ?
C12 C18 1.492(10) . ?
C12 Ir2 2.185(7) . ?
C13 C14 1.411(9) . ?
C13 C19 1.499(9) . ?
C13 Ir2 2.188(6) . ?
C14 C15 1.449(11) . ?
C14 C20 1.493(11) . ?
C14 Ir2 2.206(7) . ?
C15 C16 1.500(10) . ?
C15 Ir2 2.164(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 O2' 1.24(3) . ?
B1 O3 1.273(19) . ?
B1 O1 1.28(2) . ?
B1 O4 1.30(3) . ?
B1 O1' 1.36(3) . ?
B1 O4' 1.38(2) . ?
B1 O2 1.38(2) . ?
B1 O3' 1.42(3) . ?
Ir1 Ir2 2.4590(3) . ?

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
C5 C1 C2 108.9(6) . . ?
C5 C1 C7 126.9(7) . . ?
C2 C1 C7 124.2(6) . . ?
C5 C1 Ir1 71.3(3) . . ?
C2 C1 Ir1 70.6(3) . . ?
C7 C1 Ir1 126.4(5) . . ?
C3 C2 C1 107.3(5) . . ?
C3 C2 C8 126.4(7) . . ?
C1 C2 C8 126.1(6) . . ?
C3 C2 Ir1 71.3(3) . . ?
C1 C2 Ir1 70.6(3) . . ?
C8 C2 Ir1 126.9(5) . . ?
C4 C3 C2 108.5(6) . . ?
C4 C3 C9 126.8(6) . . ?
C2 C3 C9 124.7(6) . . ?
C4 C3 Ir1 71.2(4) . . ?
C2 C3 Ir1 70.2(3) . . ?
C9 C3 Ir1 126.5(5) . . ?
C3 C4 C5 107.4(6) . . ?
C3 C4 C10 125.8(7) . . ?
C5 C4 C10 126.5(7) . . ?
C3 C4 Ir1 70.6(3) . . ?
C5 C4 Ir1 70.1(3) . . ?
C10 C4 Ir1 128.5(5) . . ?
C1 C5 C4 107.9(6) . . ?
C1 C5 C6 127.6(7) . . ?
C4 C5 C6 124.3(6) . . ?
C1 C5 Ir1 70.8(4) . . ?
C4 C5 Ir1 71.1(4) . . ?
C6 C5 Ir1 128.0(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 107.5(7) . . ?
C12 C11 C17 127.5(8) . . ?
C15 C11 C17 125.0(8) . . ?
C12 C11 Ir2 70.6(4) . . ?
C15 C11 Ir2 68.9(4) . . ?
C17 C11 Ir2 124.6(6) . . ?
C11 C12 C13 108.7(7) . . ?
C11 C12 C18 124.7(8) . . ?
C13 C12 C18 126.4(6) . . ?
C11 C12 Ir2 72.0(4) . . ?
C13 C12 Ir2 71.0(4) . . ?
C18 C12 Ir2 127.5(5) . . ?
C14 C13 C12 109.0(6) . . ?
C14 C13 C19 124.4(7) . . ?
C12 C13 C19 126.3(6) . . ?
C14 C13 Ir2 72.0(4) . . ?
C12 C13 Ir2 70.8(4) . . ?
C19 C13 Ir2 127.4(4) . . ?
C13 C14 C15 107.9(7) . . ?
C13 C14 C20 126.9(7) . . ?
C15 C14 C20 125.2(7) . . ?
C13 C14 Ir2 70.5(4) . . ?
C15 C14 Ir2 69.0(4) . . ?
C20 C14 Ir2 126.5(5) . . ?
C14 C15 C11 106.7(6) . . ?
C14 C15 C16 128.0(9) . . ?
C11 C15 C16 125.1(8) . . ?
C14 C15 Ir2 72.2(4) . . ?
C11 C15 Ir2 71.7(4) . . ?
C16 C15 Ir2 125.5(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2' B1 O3 138(2) . . ?
O2' B1 O1 106(2) . . ?
O3 B1 O1 115.0(17) . . ?
O2' B1 O4 55(2) . . ?
O3 B1 O4 121.3(19) . . ?
O1 B1 O4 100(2) . . ?
O2' B1 O1' 137(2) . . ?
O3 B1 O1' 83.3(18) . . ?
O1 B1 O1' 31.7(17) . . ?
O4 B1 O1' 121(2) . . ?
O2' B1 O4' 107(2) . . ?
O3 B1 O4' 56.2(14) . . ?
O1 B1 O4' 123.7(19) . . ?
O4 B1 O4' 65.4(16) . . ?
O1' B1 O4' 107.0(19) . . ?
O2' B1 O2 50(2) . . ?
O3 B1 O2 112.8(18) . . ?
O1 B1 O2 100(2) . . ?
O4 B1 O2 104.8(17) . . ?
O1' B1 O2 113(2) . . ?
O4' B1 O2 136.4(16) . . ?
O2' B1 O3' 89(2) . . ?
O3 B1 O3' 62.9(17) . . ?
O1 B1 O3' 121.2(19) . . ?
O4 B1 O3' 132.3(19) . . ?
O1' B1 O3' 107(2) . . ?
O4' B1 O3' 103.4(18) . . ?
O2 B1 O3' 49.9(14) . . ?
C2 Ir1 C1 38.7(2) . . ?
C2 Ir1 C5 64.5(2) . . ?
C1 Ir1 C5 37.9(2) . . ?
C2 Ir1 C3 38.5(2) . . ?
C1 Ir1 C3 64.2(2) . . ?
C5 Ir1 C3 64.4(3) . . ?
C2 Ir1 C4 64.4(2) . . ?
C1 Ir1 C4 64.1(2) . . ?
C5 Ir1 C4 38.8(3) . . ?
C3 Ir1 C4 38.2(2) . . ?
C2 Ir1 Ir2 142.97(16) . . ?
C1 Ir1 Ir2 144.34(17) . . ?
C5 Ir1 Ir2 147.50(19) . . ?
C3 Ir1 Ir2 145.94(18) . . ?
C4 Ir1 Ir2 148.74(17) . . ?
C15 Ir2 C12 64.6(3) . . ?
C15 Ir2 C13 64.2(2) . . ?
C12 Ir2 C13 38.3(2) . . ?
C15 Ir2 C11 39.4(3) . . ?
C12 Ir2 C11 37.4(3) . . ?
C13 Ir2 C11 63.4(3) . . ?
C15 Ir2 C14 38.7(3) . . ?
C12 Ir2 C14 63.7(3) . . ?
C13 Ir2 C14 37.5(2) . . ?
C11 Ir2 C14 64.2(3) . . ?
C15 Ir2 Ir1 143.83(18) . . ?
C12 Ir2 Ir1 146.77(18) . . ?
C13 Ir2 Ir1 148.45(16) . . ?
C11 Ir2 Ir1 144.6(2) . . ?
C14 Ir2 Ir1 146.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.9(7) . . . . ?
C7 C1 C2 C3 -176.3(6) . . . . ?
Ir1 C1 C2 C3 62.3(4) . . . . ?
C5 C1 C2 C8 176.5(6) . . . . ?
C7 C1 C2 C8 -0.8(10) . . . . ?
Ir1 C1 C2 C8 -122.2(6) . . . . ?
C5 C1 C2 Ir1 -61.4(4) . . . . ?
C7 C1 C2 Ir1 121.4(6) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C8 C2 C3 C4 -176.2(6) . . . . ?
Ir1 C2 C3 C4 61.2(4) . . . . ?
C1 C2 C3 C9 176.9(6) . . . . ?
C8 C2 C3 C9 1.3(10) . . . . ?
Ir1 C2 C3 C9 -121.3(6) . . . . ?
C1 C2 C3 Ir1 -61.8(4) . . . . ?
C8 C2 C3 Ir1 122.6(6) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C9 C3 C4 C5 -177.3(6) . . . . ?
Ir1 C3 C4 C5 60.7(4) . . . . ?
C2 C3 C4 C10 175.3(6) . . . . ?
C9 C3 C4 C10 -2.1(11) . . . . ?
Ir1 C3 C4 C10 -124.1(7) . . . . ?
C2 C3 C4 Ir1 -60.6(4) . . . . ?
C9 C3 C4 Ir1 122.0(7) . . . . ?
C2 C1 C5 C4 -0.8(7) . . . . ?
C7 C1 C5 C4 176.3(6) . . . . ?
Ir1 C1 C5 C4 -61.8(4) . . . . ?
C2 C1 C5 C6 -175.4(6) . . . . ?
C7 C1 C5 C6 1.7(11) . . . . ?
Ir1 C1 C5 C6 123.7(7) . . . . ?
C2 C1 C5 Ir1 60.9(4) . . . . ?
C7 C1 C5 Ir1 -121.9(7) . . . . ?
C3 C4 C5 C1 0.5(7) . . . . ?
C10 C4 C5 C1 -174.7(6) . . . . ?
Ir1 C4 C5 C1 61.5(4) . . . . ?
C3 C4 C5 C6 175.2(6) . . . . ?
C10 C4 C5 C6 0.1(11) . . . . ?
Ir1 C4 C5 C6 -123.7(6) . . . . ?
C3 C4 C5 Ir1 -61.1(4) . . . . ?
C10 C4 C5 Ir1 123.7(7) . . . . ?
C15 C11 C12 C13 -2.6(8) . . . . ?
C17 C11 C12 C13 178.9(7) . . . . ?
Ir2 C11 C12 C13 -61.8(4) . . . . ?
C15 C11 C12 C18 -177.3(6) . . . . ?
C17 C11 C12 C18 4.3(12) . . . . ?
Ir2 C11 C12 C18 123.5(7) . . . . ?
C15 C11 C12 Ir2 59.2(5) . . . . ?
C17 C11 C12 Ir2 -119.3(8) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C18 C12 C13 C14 174.8(6) . . . . ?
Ir2 C12 C13 C14 -62.2(4) . . . . ?
C11 C12 C13 C19 -174.7(6) . . . . ?
C18 C12 C13 C19 -0.2(10) . . . . ?
Ir2 C12 C13 C19 122.9(6) . . . . ?
C11 C12 C13 Ir2 62.4(5) . . . . ?
C18 C12 C13 Ir2 -123.0(7) . . . . ?
C12 C13 C14 C15 2.3(7) . . . . ?
C19 C13 C14 C15 177.3(6) . . . . ?
Ir2 C13 C14 C15 -59.2(4) . . . . ?
C12 C13 C14 C20 -176.9(7) . . . . ?
C19 C13 C14 C20 -1.9(11) . . . . ?
Ir2 C13 C14 C20 121.6(7) . . . . ?
C12 C13 C14 Ir2 61.4(4) . . . . ?
C19 C13 C14 Ir2 -123.5(6) . . . . ?
C13 C14 C15 C11 -3.8(7) . . . . ?
C20 C14 C15 C11 175.4(7) . . . . ?
Ir2 C14 C15 C11 -63.9(5) . . . . ?
C13 C14 C15 C16 -178.4(7) . . . . ?
C20 C14 C15 C16 0.9(12) . . . . ?
Ir2 C14 C15 C16 121.5(7) . . . . ?
C13 C14 C15 Ir2 60.1(4) . . . . ?
C20 C14 C15 Ir2 -120.7(7) . . . . ?
C12 C11 C15 C14 4.0(8) . . . . ?
C17 C11 C15 C14 -177.5(7) . . . . ?
Ir2 C11 C15 C14 64.3(4) . . . . ?
C12 C11 C15 C16 178.7(7) . . . . ?
C17 C11 C15 C16 -2.8(12) . . . . ?
Ir2 C11 C15 C16 -121.0(7) . . . . ?
C12 C11 C15 Ir2 -60.3(5) . . . . ?
C17 C11 C15 Ir2 118.2(8) . . . . ?
C3 C2 Ir1 C1 -116.9(5) . . . . ?
C8 C2 Ir1 C1 121.1(8) . . . . ?
C3 C2 Ir1 C5 -80.2(4) . . . . ?
C1 C2 Ir1 C5 36.6(4) . . . . ?
C8 C2 Ir1 C5 157.8(7) . . . . ?
C1 C2 Ir1 C3 116.9(5) . . . . ?
C8 C2 Ir1 C3 -122.0(8) . . . . ?
C3 C2 Ir1 C4 -37.0(4) . . . . ?
C1 C2 Ir1 C4 79.9(4) . . . . ?
C8 C2 Ir1 C4 -159.0(7) . . . . ?
C3 C2 Ir1 Ir2 122.9(3) . . . . ?
C1 C2 Ir1 Ir2 -120.2(3) . . . . ?
C8 C2 Ir1 Ir2 0.9(8) . . . . ?
C5 C1 Ir1 C2 118.8(5) . . . . ?
C7 C1 Ir1 C2 -118.7(8) . . . . ?
C2 C1 Ir1 C5 -118.8(5) . . . . ?
C7 C1 Ir1 C5 122.5(8) . . . . ?
C5 C1 Ir1 C3 80.7(4) . . . . ?
C2 C1 Ir1 C3 -38.0(3) . . . . ?
C7 C1 Ir1 C3 -156.7(7) . . . . ?
C5 C1 Ir1 C4 38.1(4) . . . . ?
C2 C1 Ir1 C4 -80.6(4) . . . . ?
C7 C1 Ir1 C4 160.6(7) . . . . ?
C5 C1 Ir1 Ir2 -124.4(4) . . . . ?
C2 C1 Ir1 Ir2 116.8(4) . . . . ?
C7 C1 Ir1 Ir2 -1.9(8) . . . . ?
C1 C5 Ir1 C2 -37.4(4) . . . . ?
C4 C5 Ir1 C2 80.2(4) . . . . ?
C6 C5 Ir1 C2 -160.6(7) . . . . ?
C4 C5 Ir1 C1 117.6(6) . . . . ?
C6 C5 Ir1 C1 -123.2(8) . . . . ?
C1 C5 Ir1 C3 -80.2(4) . . . . ?
C4 C5 Ir1 C3 37.4(4) . . . . ?
C6 C5 Ir1 C3 156.5(7) . . . . ?
C1 C5 Ir1 C4 -117.6(6) . . . . ?
C6 C5 Ir1 C4 119.2(8) . . . . ?
C1 C5 Ir1 Ir2 116.5(4) . . . . ?
C4 C5 Ir1 Ir2 -125.9(4) . . . . ?
C6 C5 Ir1 Ir2 -6.8(8) . . . . ?
C4 C3 Ir1 C2 -118.5(6) . . . . ?
C9 C3 Ir1 C2 119.1(8) . . . . ?
C4 C3 Ir1 C1 -80.2(4) . . . . ?
C2 C3 Ir1 C1 38.3(4) . . . . ?
C9 C3 Ir1 C1 157.4(7) . . . . ?
C4 C3 Ir1 C5 -38.0(4) . . . . ?
C2 C3 Ir1 C5 80.6(4) . . . . ?
C9 C3 Ir1 C5 -160.3(7) . . . . ?
C2 C3 Ir1 C4 118.5(6) . . . . ?
C9 C3 Ir1 C4 -122.3(7) . . . . ?
C4 C3 Ir1 Ir2 126.0(4) . . . . ?
C2 C3 Ir1 Ir2 -115.4(4) . . . . ?
C9 C3 Ir1 Ir2 3.7(8) . . . . ?
C3 C4 Ir1 C2 37.3(4) . . . . ?
C5 C4 Ir1 C2 -80.5(4) . . . . ?
C10 C4 Ir1 C2 158.2(8) . . . . ?
C3 C4 Ir1 C1 80.5(4) . . . . ?
C5 C4 Ir1 C1 -37.2(4) . . . . ?
C10 C4 Ir1 C1 -158.6(8) . . . . ?
C3 C4 Ir1 C5 117.7(5) . . . . ?
C10 C4 Ir1 C5 -121.4(9) . . . . ?
C5 C4 Ir1 C3 -117.7(5) . . . . ?
C10 C4 Ir1 C3 120.9(9) . . . . ?
C3 C4 Ir1 Ir2 -119.2(4) . . . . ?
C5 C4 Ir1 Ir2 123.1(4) . . . . ?
C10 C4 Ir1 Ir2 1.7(10) . . . . ?
C14 C15 Ir2 C12 -78.8(4) . . . . ?
C11 C15 Ir2 C12 36.2(4) . . . . ?
C16 C15 Ir2 C12 156.8(9) . . . . ?
C14 C15 Ir2 C13 -36.2(4) . . . . ?
C11 C15 Ir2 C13 78.8(4) . . . . ?
C16 C15 Ir2 C13 -160.6(10) . . . . ?
C14 C15 Ir2 C11 -115.1(6) . . . . ?
C16 C15 Ir2 C11 120.6(10) . . . . ?
C11 C15 Ir2 C14 115.1(6) . . . . ?
C16 C15 Ir2 C14 -124.4(11) . . . . ?
C14 C15 Ir2 Ir1 124.3(4) . . . . ?
C11 C15 Ir2 Ir1 -120.7(4) . . . . ?
C16 C15 Ir2 Ir1 -0.1(11) . . . . ?
C11 C12 Ir2 C15 -38.1(5) . . . . ?
C13 C12 Ir2 C15 79.9(4) . . . . ?
C18 C12 Ir2 C15 -158.4(8) . . . . ?
C11 C12 Ir2 C13 -118.0(6) . . . . ?
C18 C12 Ir2 C13 121.7(8) . . . . ?
C13 C12 Ir2 C11 118.0(6) . . . . ?
C18 C12 Ir2 C11 -120.3(9) . . . . ?
C11 C12 Ir2 C14 -81.3(5) . . . . ?
C13 C12 Ir2 C14 36.7(4) . . . . ?
C18 C12 Ir2 C14 158.4(8) . . . . ?
C11 C12 Ir2 Ir1 116.9(5) . . . . ?
C13 C12 Ir2 Ir1 -125.2(4) . . . . ?
C18 C12 Ir2 Ir1 -3.4(9) . . . . ?
C14 C13 Ir2 C15 37.4(4) . . . . ?
C12 C13 Ir2 C15 -81.0(4) . . . . ?
C19 C13 Ir2 C15 157.4(7) . . . . ?
C14 C13 Ir2 C12 118.4(6) . . . . ?
C19 C13 Ir2 C12 -121.5(8) . . . . ?
C14 C13 Ir2 C11 81.6(5) . . . . ?
C12 C13 Ir2 C11 -36.9(4) . . . . ?
C19 C13 Ir2 C11 -158.4(7) . . . . ?
C12 C13 Ir2 C14 -118.4(6) . . . . ?
C19 C13 Ir2 C14 120.0(8) . . . . ?
C14 C13 Ir2 Ir1 -120.5(4) . . . . ?
C12 C13 Ir2 Ir1 121.1(4) . . . . ?
C19 C13 Ir2 Ir1 -0.5(8) . . . . ?
C12 C11 Ir2 C15 118.6(7) . . . . ?
C17 C11 Ir2 C15 -118.7(9) . . . . ?
C15 C11 Ir2 C12 -118.6(7) . . . . ?
C17 C11 Ir2 C12 122.7(10) . . . . ?
C12 C11 Ir2 C13 37.7(4) . . . . ?
C15 C11 Ir2 C13 -80.9(5) . . . . ?
C17 C11 Ir2 C13 160.4(8) . . . . ?
C12 C11 Ir2 C14 79.6(5) . . . . ?
C15 C11 Ir2 C14 -39.0(4) . . . . ?
C17 C11 Ir2 C14 -157.7(8) . . . . ?
C12 C11 Ir2 Ir1 -122.5(4) . . . . ?
C15 C11 Ir2 Ir1 118.9(4) . . . . ?
C17 C11 Ir2 Ir1 0.2(10) . . . . ?
C13 C14 Ir2 C15 -119.0(6) . . . . ?
C20 C14 Ir2 C15 118.9(8) . . . . ?
C13 C14 Ir2 C12 -37.4(4) . . . . ?
C15 C14 Ir2 C12 81.6(5) . . . . ?
C20 C14 Ir2 C12 -159.5(8) . . . . ?
C15 C14 Ir2 C13 119.0(6) . . . . ?
C20 C14 Ir2 C13 -122.1(9) . . . . ?
C13 C14 Ir2 C11 -79.3(4) . . . . ?
C15 C14 Ir2 C11 39.7(4) . . . . ?
C20 C14 Ir2 C11 158.6(8) . . . . ?
C13 C14 Ir2 Ir1 124.3(4) . . . . ?
C15 C14 Ir2 Ir1 -116.7(4) . . . . ?
C20 C14 Ir2 Ir1 2.2(9) . . . . ?
C2 Ir1 Ir2 C15 29.3(5) . . . . ?
C1 Ir1 Ir2 C15 -38.7(5) . . . . ?
C5 Ir1 Ir2 C15 -109.4(5) . . . . ?
C3 Ir1 Ir2 C15 98.2(5) . . . . ?
C4 Ir1 Ir2 C15 172.6(5) . . . . ?
C2 Ir1 Ir2 C12 -110.4(5) . . . . ?
C1 Ir1 Ir2 C12 -178.4(4) . . . . ?
C5 Ir1 Ir2 C12 110.9(5) . . . . ?
C3 Ir1 Ir2 C12 -41.5(4) . . . . ?
C4 Ir1 Ir2 C12 33.0(5) . . . . ?
C2 Ir1 Ir2 C13 174.3(4) . . . . ?
C1 Ir1 Ir2 C13 106.2(4) . . . . ?
C5 Ir1 Ir2 C13 35.5(5) . . . . ?
C3 Ir1 Ir2 C13 -116.9(4) . . . . ?
C4 Ir1 Ir2 C13 -42.4(5) . . . . ?
C2 Ir1 Ir2 C11 -41.1(5) . . . . ?
C1 Ir1 Ir2 C11 -109.1(5) . . . . ?
C5 Ir1 Ir2 C11 -179.8(5) . . . . ?
C3 Ir1 Ir2 C11 27.8(5) . . . . ?
C4 Ir1 Ir2 C11 102.2(5) . . . . ?
C2 Ir1 Ir2 C14 100.5(5) . . . . ?
C1 Ir1 Ir2 C14 32.4(5) . . . . ?
C5 Ir1 Ir2 C14 -38.3(5) . . . . ?
C3 Ir1 Ir2 C14 169.3(4) . . . . ?
C4 Ir1 Ir2 C14 -116.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         3.663
_refine_diff_density_min         -2.524
_refine_diff_density_rms         0.252
_database_code_depnum_ccdc_archive 'CCDC 1026977'
