#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:49:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179209 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/40/4314076.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4314076
loop_
_publ_author_name
'Theodore A. Betley'
'Jonas C. Peters'
_publ_section_title
;
 The Strong-Field Tripodal Phosphine Donor, [PhB(CH2PiPr2)3]-, Provides
 Access to Electronically and Coordinatively Unsaturated Transition Metal
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5074
_journal_page_last               5084
_journal_paper_doi               10.1021/ic0343096
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C23.14 H45.43 B0.86 Co0.86 I0.86 P2.57'
_chemical_formula_weight         571.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            28
_cell_length_a                   46.165(3)
_cell_length_b                   12.2340(8)
_cell_length_c                   34.353(2)
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.21
_cell_volume                     19402(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            125539
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             8280
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.037
_refine_diff_density_max         2.512
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         12223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.367
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                6257
_reflns_number_total             12223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0343096si20030321_123039_7.cif
_cod_data_source_block           tab30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314076
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.323412(17) 0.24028(7) 0.63675(2) 0.0322(2) Uani 1 1 d . . .
I1 I 0.307572(10) 0.05145(4) 0.658938(13) 0.04826(14) Uani 1 1 d . . .
P1 P 0.37082(3) 0.26707(12) 0.61520(4) 0.0298(3) Uani 1 1 d . . .
P2 P 0.29973(3) 0.31856(12) 0.58406(4) 0.0268(3) Uani 1 1 d . B .
P3 P 0.32076(4) 0.39417(14) 0.67924(5) 0.0359(4) Uani 1 1 d . . .
B2 B 1.0000 0.5979(7) 0.3832(2) 0.024(2) Uani 1 2 d S . .
C1 C 0.35162(12) 0.6100(5) 0.58754(17) 0.0297(13) Uani 1 1 d . . .
C2 C 0.33753(13) 0.7052(5) 0.60000(17) 0.0322(14) Uani 1 1 d . . .
H2 H 0.3248 0.7001 0.6216 0.039 Uiso 1 1 calc R . .
C3 C 0.34111(14) 0.8049(5) 0.58277(19) 0.0405(16) Uani 1 1 d . . .
H3 H 0.3306 0.8666 0.5918 0.049 Uiso 1 1 calc R . .
C4 C 0.36033(14) 0.8149(5) 0.5519(2) 0.0483(19) Uani 1 1 d . . .
H4 H 0.3634 0.8841 0.5400 0.058 Uiso 1 1 calc R . .
C5 C 0.37489(14) 0.7252(6) 0.5387(2) 0.0495(18) Uani 1 1 d . . .
H5 H 0.3879 0.7318 0.5174 0.059 Uiso 1 1 calc R . .
C6 C 0.37072(13) 0.6249(5) 0.55617(18) 0.0397(16) Uani 1 1 d . . .
H6 H 0.3812 0.5635 0.5466 0.048 Uiso 1 1 calc R . .
C7 C 0.37001(12) 0.4023(4) 0.59364(16) 0.0297(13) Uani 1 1 d . . .
H7A H 0.3886 0.4382 0.6000 0.036 Uiso 1 1 calc R . .
H7B H 0.3695 0.3927 0.5650 0.036 Uiso 1 1 calc R . .
C8 C 0.31228(12) 0.4596(4) 0.58389(16) 0.0285(13) Uani 1 1 d . . .
H8A H 0.3137 0.4834 0.5564 0.034 Uiso 1 1 calc R . .
H8B H 0.2971 0.5048 0.5963 0.034 Uiso 1 1 calc R . .
C9 C 0.34070(13) 0.4986(4) 0.65337(15) 0.0304(13) Uani 1 1 d . . .
H9A H 0.3316 0.5699 0.6594 0.036 Uiso 1 1 calc R . .
H9B H 0.3605 0.5007 0.6643 0.036 Uiso 1 1 calc R . .
C10 C 0.41442(14) 0.2174(5) 0.55888(19) 0.0453(17) Uani 1 1 d . . .
H10A H 0.4304 0.2165 0.5776 0.068 Uiso 1 1 calc R . .
H10B H 0.4115 0.2921 0.5494 0.068 Uiso 1 1 calc R . .
H10C H 0.4191 0.1694 0.5369 0.068 Uiso 1 1 calc R . .
C11 C 0.38663(13) 0.1767(5) 0.57883(19) 0.0387(15) Uani 1 1 d . . .
H11 H 0.3718 0.1693 0.5578 0.046 Uiso 1 1 calc R . .
C12 C 0.39173(17) 0.0611(5) 0.5946(2) 0.065(2) Uani 1 1 d . . .
H12A H 0.3741 0.0348 0.6073 0.097 Uiso 1 1 calc R . .
H12B H 0.4076 0.0624 0.6134 0.097 Uiso 1 1 calc R . .
H12C H 0.3967 0.0121 0.5730 0.097 Uiso 1 1 calc R . .
C13 C 0.42653(14) 0.3009(6) 0.6494(2) 0.053(2) Uani 1 1 d . . .
H13A H 0.4363 0.3222 0.6736 0.080 Uiso 1 1 calc R . .
H13B H 0.4278 0.3609 0.6306 0.080 Uiso 1 1 calc R . .
H13C H 0.4359 0.2358 0.6387 0.080 Uiso 1 1 calc R . .
C14 C 0.39514(13) 0.2760(5) 0.65782(16) 0.0329(14) Uani 1 1 d . . .
H14 H 0.3879 0.3398 0.6733 0.039 Uiso 1 1 calc R . .
C15 C 0.39240(16) 0.1772(6) 0.6850(2) 0.059(2) Uani 1 1 d . . .
H15A H 0.4020 0.1139 0.6731 0.088 Uiso 1 1 calc R . .
H15B H 0.3719 0.1606 0.6892 0.088 Uiso 1 1 calc R . .
H15C H 0.4016 0.1939 0.7100 0.088 Uiso 1 1 calc R . .
C16 C 0.29824(14) 0.3114(5) 0.50163(17) 0.0385(15) Uani 1 1 d . . .
H16A H 0.3087 0.2871 0.4783 0.058 Uiso 1 1 calc R . .
H16B H 0.2992 0.3912 0.5035 0.058 Uiso 1 1 calc R . .
H16C H 0.2780 0.2882 0.4999 0.058 Uiso 1 1 calc R . .
C17 C 0.31200(12) 0.2614(5) 0.53727(16) 0.0306(13) Uani 1 1 d . . .
H17 H 0.3331 0.2786 0.5355 0.037 Uiso 1 1 calc R . .
C18 C 0.30979(14) 0.1369(5) 0.53634(19) 0.0426(16) Uani 1 1 d . . .
H18A H 0.2894 0.1154 0.5350 0.064 Uiso 1 1 calc R . .
H18B H 0.3185 0.1065 0.5600 0.064 Uiso 1 1 calc R . .
H18C H 0.3201 0.1089 0.5135 0.064 Uiso 1 1 calc R . .
C19 C 0.24472(13) 0.4087(5) 0.56194(18) 0.0384(15) Uani 1 1 d . B .
H19A H 0.2440 0.3876 0.5344 0.058 Uiso 1 1 calc R . .
H19B H 0.2552 0.4779 0.5646 0.058 Uiso 1 1 calc R . .
H19C H 0.2249 0.4174 0.5718 0.058 Uiso 1 1 calc R . .
C20 C 0.25997(14) 0.3216(6) 0.5848(2) 0.060(2) Uani 1 1 d . . .
H20 H 0.2588 0.2689 0.5626 0.072 Uiso 1 1 calc R A 1
C21A C 0.2443(4) 0.250(3) 0.6098(10) 0.046(8) Uani 0.38(4) 1 d P B 1
H21A H 0.2435 0.2809 0.6360 0.069 Uiso 0.38(4) 1 calc PR B 1
H21B H 0.2542 0.1786 0.6108 0.069 Uiso 0.38(4) 1 calc PR B 1
H21C H 0.2246 0.2397 0.5998 0.069 Uiso 0.38(4) 1 calc PR B 1
C21B C 0.2457(3) 0.2159(10) 0.5879(7) 0.036(4) Uani 0.62(4) 1 d P B 2
H21D H 0.2255 0.2265 0.5960 0.055 Uiso 0.62(4) 1 calc PR B 2
H21E H 0.2558 0.1710 0.6072 0.055 Uiso 0.62(4) 1 calc PR B 2
H21F H 0.2462 0.1791 0.5625 0.055 Uiso 0.62(4) 1 calc PR B 2
C22 C 0.27906(18) 0.5495(7) 0.7039(3) 0.094(3) Uani 1 1 d . . .
H22A H 0.2586 0.5710 0.7026 0.142 Uiso 1 1 calc R . .
H22B H 0.2910 0.6059 0.6916 0.142 Uiso 1 1 calc R . .
H22C H 0.2848 0.5412 0.7312 0.142 Uiso 1 1 calc R . .
C23 C 0.28319(14) 0.4429(5) 0.68294(18) 0.0428(16) Uani 1 1 d . . .
H23 H 0.2769 0.4569 0.6555 0.051 Uiso 1 1 calc R . .
C24 C 0.26281(15) 0.3564(7) 0.6983(2) 0.060(2) Uani 1 1 d . . .
H24A H 0.2682 0.3377 0.7250 0.090 Uiso 1 1 calc R . .
H24B H 0.2641 0.2911 0.6819 0.090 Uiso 1 1 calc R . .
H24C H 0.2429 0.3844 0.6978 0.090 Uiso 1 1 calc R . .
C25 C 0.35421(16) 0.4643(6) 0.74420(19) 0.056(2) Uani 1 1 d . . .
H25A H 0.3472 0.4914 0.7693 0.084 Uiso 1 1 calc R . .
H25B H 0.3557 0.5253 0.7258 0.084 Uiso 1 1 calc R . .
H25C H 0.3733 0.4308 0.7477 0.084 Uiso 1 1 calc R . .
C26A C 0.3346(2) 0.3854(7) 0.7294(2) 0.095(4) Uani 1 1 d . . .
H26A H 0.3176 0.4270 0.7397 0.114 Uiso 1 1 calc R . .
C27 C 0.32649(19) 0.2884(7) 0.7515(2) 0.077(3) Uani 1 1 d . . .
H27A H 0.3392 0.2276 0.7443 0.116 Uiso 1 1 calc R . .
H27B H 0.3064 0.2691 0.7457 0.116 Uiso 1 1 calc R . .
H27C H 0.3285 0.3034 0.7794 0.116 Uiso 1 1 calc R . .
Co2 Co 1.0000 0.84727(8) 0.34259(3) 0.0220(2) Uani 1 2 d S . .
I2 I 1.0000 1.03488(4) 0.311750(15) 0.03579(15) Uani 1 2 d S . .
P5 P 1.0000 0.83156(16) 0.41009(6) 0.0253(5) Uani 1 2 d S . .
P4 P 0.96206(3) 0.72838(12) 0.32942(4) 0.0262(3) Uani 1 1 d . . .
B30 B 0.34364(14) 0.4894(5) 0.60536(18) 0.0272(15) Uani 1 1 d . . .
C28 C 1.0000 0.4751(6) 0.4022(2) 0.0252(17) Uani 1 2 d S . .
C29 C 1.0000 0.3830(6) 0.3797(2) 0.039(2) Uani 1 2 d S . .
H29 H 1.0000 0.3922 0.3523 0.047 Uiso 1 2 calc SR . .
C30 C 1.0000 0.2787(7) 0.3938(3) 0.039(2) Uani 1 2 d S . .
H30 H 1.0000 0.2185 0.3764 0.047 Uiso 1 2 calc SR . .
C31 C 1.0000 0.2609(7) 0.4335(3) 0.045(2) Uani 1 2 d S . .
H31 H 1.0000 0.1889 0.4439 0.054 Uiso 1 2 calc SR . .
C32 C 1.0000 0.3492(8) 0.4571(3) 0.088(5) Uani 1 2 d S . .
H32 H 1.0000 0.3405 0.4846 0.106 Uiso 1 2 calc SR . .
C33 C 1.0000 0.4521(8) 0.4408(3) 0.075(4) Uani 1 2 d S . .
H33 H 1.0000 0.5125 0.4582 0.090 Uiso 1 2 calc SR . .
C34 C 0.97057(18) 0.6061(6) 0.3563(3) 0.089(3) Uani 1 1 d . . .
H34A H 0.9539 0.5912 0.3736 0.107 Uiso 1 1 calc R . .
H34B H 0.9714 0.5454 0.3373 0.107 Uiso 1 1 calc R . .
C35 C 1.0000 0.6865(8) 0.4178(3) 0.115(7) Uani 1 2 d S . .
H35A H 1.0172 0.6703 0.4341 0.138 Uiso 0.50 1 calc PR . .
H35B H 0.9828 0.6703 0.4341 0.138 Uiso 0.50 1 calc PR . .
C36 C 0.93636(15) 0.6057(6) 0.26801(19) 0.053(2) Uani 1 1 d . . .
H36A H 0.9174 0.6413 0.2691 0.079 Uiso 1 1 calc R . .
H36B H 0.9368 0.5445 0.2864 0.079 Uiso 1 1 calc R . .
H36C H 0.9399 0.5784 0.2416 0.079 Uiso 1 1 calc R . .
C37 C 0.95955(14) 0.6871(6) 0.27867(18) 0.0484(19) Uani 1 1 d . . .
H37 H 0.9782 0.6484 0.2733 0.058 Uiso 1 1 calc R . .
C38 C 0.9597(2) 0.7857(8) 0.2512(2) 0.116(5) Uani 1 1 d . . .
H38A H 0.9644 0.7614 0.2247 0.174 Uiso 1 1 calc R . .
H38B H 0.9743 0.8386 0.2600 0.174 Uiso 1 1 calc R . .
H38C H 0.9405 0.8202 0.2513 0.174 Uiso 1 1 calc R . .
C39 C 0.90216(15) 0.6912(6) 0.3457(3) 0.071(3) Uani 1 1 d . . .
H39A H 0.8844 0.7259 0.3552 0.106 Uiso 1 1 calc R . .
H39B H 0.9070 0.6291 0.3625 0.106 Uiso 1 1 calc R . .
H39C H 0.8992 0.6652 0.3190 0.106 Uiso 1 1 calc R . .
C40 C 0.92715(15) 0.7750(5) 0.3464(2) 0.0509(19) Uani 1 1 d . . .
H40 H 0.9300 0.7946 0.3744 0.061 Uiso 1 1 calc R . .
C42 C 0.96068(16) 0.8494(6) 0.47383(18) 0.056(2) Uani 1 1 d . . .
H42A H 0.9728 0.8835 0.4939 0.084 Uiso 1 1 calc R . .
H42B H 0.9629 0.7698 0.4751 0.084 Uiso 1 1 calc R . .
H42C H 0.9404 0.8689 0.4783 0.084 Uiso 1 1 calc R . .
C43 C 0.9695(2) 0.8876(11) 0.4360(2) 0.140(6) Uani 1 1 d . . .
H43 H 0.9555 0.8383 0.4223 0.169 Uiso 1 1 calc R . .
C44 C 0.95642(17) 0.9848(7) 0.4197(2) 0.070(3) Uani 1 1 d . . .
H44A H 0.9626 1.0489 0.4347 0.105 Uiso 1 1 calc R . .
H44B H 0.9353 0.9783 0.4209 0.105 Uiso 1 1 calc R . .
H44C H 0.9625 0.9932 0.3925 0.105 Uiso 1 1 calc R . .
C41 C 0.91729(17) 0.8776(6) 0.3269(4) 0.105(4) Uani 1 1 d . . .
H41A H 0.9091 0.8599 0.3013 0.158 Uiso 1 1 calc R . .
H41B H 0.9338 0.9271 0.3236 0.158 Uiso 1 1 calc R . .
H41C H 0.9025 0.9131 0.3429 0.158 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Co1 P1 97.84(6) . . ?
P2 Co1 P3 97.32(6) . . ?
P1 Co1 P3 97.55(6) . . ?
P2 Co1 I1 118.27(5) . . ?
P1 Co1 I1 119.53(5) . . ?
P3 Co1 I1 121.29(5) . . ?
C7 P1 C11 106.4(3) . . ?
C7 P1 C14 106.4(3) . . ?
C11 P1 C14 109.6(3) . . ?
C7 P1 Co1 103.79(19) . . ?
C11 P1 Co1 120.5(2) . . ?
C14 P1 Co1 109.08(19) . . ?
C8 P2 C20 107.4(3) . . ?
C8 P2 C17 105.0(3) . . ?
C20 P2 C17 109.1(3) . . ?
C8 P2 Co1 104.11(18) . . ?
C20 P2 Co1 117.9(2) . . ?
C17 P2 Co1 112.27(19) . . ?
C9 P3 C23 106.6(3) . . ?
C9 P3 C26A 108.9(3) . . ?
C23 P3 C26A 106.3(4) . . ?
C9 P3 Co1 103.34(19) . . ?
C23 P3 Co1 110.3(2) . . ?
C26A P3 Co1 120.6(3) . . ?
C35 B2 C28 108.9(6) . . ?
C35 B2 C34 111.9(5) . . ?
C28 B2 C34 106.3(4) . . ?
C35 B2 C34 111.9(5) . 12_755 ?
C28 B2 C34 106.3(4) . 12_755 ?
C34 B2 C34 111.2(9) . 12_755 ?
C2 C1 C6 114.7(5) . . ?
C2 C1 B30 122.0(5) . . ?
C6 C1 B30 123.0(5) . . ?
C3 C2 C1 123.6(6) . . ?
C3 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 122.5(6) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
B30 C7 P1 120.0(4) . . ?
B30 C7 H7A 107.3 . . ?
P1 C7 H7A 107.3 . . ?
B30 C7 H7B 107.3 . . ?
P1 C7 H7B 107.3 . . ?
H7A C7 H7B 106.9 . . ?
B30 C8 P2 118.8(4) . . ?
B30 C8 H8A 107.6 . . ?
P2 C8 H8A 107.6 . . ?
B30 C8 H8B 107.6 . . ?
P2 C8 H8B 107.6 . . ?
H8A C8 H8B 107.0 . . ?
B30 C9 P3 118.8(4) . . ?
B30 C9 H9A 107.6 . . ?
P3 C9 H9A 107.6 . . ?
B30 C9 H9B 107.6 . . ?
P3 C9 H9B 107.6 . . ?
H9A C9 H9B 107.0 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C10 109.1(5) . . ?
C12 C11 P1 112.3(5) . . ?
C10 C11 P1 116.4(4) . . ?
C12 C11 H11 106.1 . . ?
C10 C11 H11 106.1 . . ?
P1 C11 H11 106.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C13 C14 C15 110.8(5) . . ?
C13 C14 P1 116.4(4) . . ?
C15 C14 P1 112.7(4) . . ?
C13 C14 H14 105.3 . . ?
C15 C14 H14 105.3 . . ?
P1 C14 H14 105.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16 C17 C18 111.1(5) . . ?
C16 C17 P2 115.1(4) . . ?
C18 C17 P2 112.1(4) . . ?
C16 C17 H17 105.9 . . ?
C18 C17 H17 105.9 . . ?
P2 C17 H17 105.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21A C20 C21B 34.8(11) . . ?
C21A C20 C19 121.1(10) . . ?
C21B C20 C19 117.2(8) . . ?
C21A C20 P2 120.1(9) . . ?
C21B C20 P2 115.8(7) . . ?
C19 C20 P2 118.5(5) . . ?
C21A C20 H20 91.9 . . ?
C21B C20 H20 57.1 . . ?
C19 C20 H20 91.9 . . ?
P2 C20 H20 91.9 . . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C23 C24 111.2(6) . . ?
C22 C23 P3 115.8(5) . . ?
C24 C23 P3 112.6(5) . . ?
C22 C23 H23 105.4 . . ?
C24 C23 H23 105.4 . . ?
P3 C23 H23 105.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26A C25 H25A 109.5 . . ?
C26A C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26A C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C26A C27 122.1(7) . . ?
C25 C26A P3 121.2(5) . . ?
C27 C26A P3 116.5(6) . . ?
C25 C26A H26A 91.6 . . ?
C27 C26A H26A 91.6 . . ?
P3 C26A H26A 91.6 . . ?
C26A C27 H27A 109.5 . . ?
C26A C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26A C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P4 Co2 P4 97.97(8) . 12_755 ?
P4 Co2 P5 98.19(6) . . ?
P4 Co2 P5 98.19(6) 12_755 . ?
P4 Co2 I2 119.17(4) . . ?
P4 Co2 I2 119.17(4) 12_755 . ?
P5 Co2 I2 119.51(6) . . ?
C35 P5 C43 107.7(5) . . ?
C35 P5 C43 107.7(4) . 12_755 ?
C43 P5 C43 102.8(9) . 12_755 ?
C35 P5 Co2 103.3(3) . . ?
C43 P5 Co2 117.4(3) . . ?
C43 P5 Co2 117.4(3) 12_755 . ?
C34 P4 C40 106.9(4) . . ?
C34 P4 C37 106.0(4) . . ?
C40 P4 C37 109.9(3) . . ?
C34 P4 Co2 104.8(2) . . ?
C40 P4 Co2 114.4(2) . . ?
C37 P4 Co2 114.1(2) . . ?
C1 B30 C9 109.2(5) . . ?
C1 B30 C8 103.1(4) . . ?
C9 B30 C8 112.6(5) . . ?
C1 B30 C7 108.7(5) . . ?
C9 B30 C7 110.1(5) . . ?
C8 B30 C7 112.8(5) . . ?
C33 C28 C29 112.5(8) . . ?
C33 C28 B2 125.5(7) . . ?
C29 C28 B2 122.1(7) . . ?
C30 C29 C28 124.8(8) . . ?
C30 C29 H29 117.6 . . ?
C28 C29 H29 117.6 . . ?
C29 C30 C31 119.8(8) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 117.8(8) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
C31 C32 C33 119.1(9) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C28 C33 C32 126.0(9) . . ?
C28 C33 H33 117.0 . . ?
C32 C33 H33 117.0 . . ?
B2 C34 P4 121.3(5) . . ?
B2 C34 H34A 107.0 . . ?
P4 C34 H34A 107.0 . . ?
B2 C34 H34B 107.0 . . ?
P4 C34 H34B 107.0 . . ?
H34A C34 H34B 106.8 . . ?
B2 C35 P5 123.9(7) . . ?
B2 C35 H35A 106.4 . . ?
P5 C35 H35A 106.4 . . ?
B2 C35 H35B 106.4 . . ?
P5 C35 H35B 106.4 . . ?
H35A C35 H35B 106.4 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36 C37 C38 111.9(6) . . ?
C36 C37 P4 117.5(4) . . ?
C38 C37 P4 111.8(5) . . ?
C36 C37 H37 104.7 . . ?
C38 C37 H37 104.7 . . ?
P4 C37 H37 104.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C39 108.9(7) . . ?
C41 C40 P4 113.1(5) . . ?
C39 C40 P4 116.9(5) . . ?
C41 C40 H40 105.7 . . ?
C39 C40 H40 105.7 . . ?
P4 C40 H40 105.7 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C42 C43 C44 119.7(7) . . ?
C42 C43 P5 123.0(6) . . ?
C44 C43 P5 116.7(6) . . ?
C42 C43 H43 92.5 . . ?
C44 C43 H43 92.5 . . ?
P5 C43 H43 92.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 P2 2.3213(17) . ?
Co1 P1 2.3335(17) . ?
Co1 P3 2.3854(19) . ?
Co1 I1 2.5402(9) . ?
P1 C7 1.813(6) . ?
P1 C11 1.821(6) . ?
P1 C14 1.848(6) . ?
P2 C8 1.820(6) . ?
P2 C20 1.836(7) . ?
P2 C17 1.842(6) . ?
P3 C9 1.809(6) . ?
P3 C23 1.838(7) . ?
P3 C26A 1.841(7) . ?
B2 C35 1.609(13) . ?
B2 C28 1.638(11) . ?
B2 C34 1.647(8) . ?
B2 C34 1.647(8) 12_755 ?
C1 C2 1.401(8) . ?
C1 C6 1.404(8) . ?
C1 B30 1.640(8) . ?
C2 C3 1.366(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 B30 1.667(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 B30 1.665(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 B30 1.658(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.537(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.533(9) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.508(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.533(8) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.509(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.527(8) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.499(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21A 1.427(19) . ?
C20 C21B 1.454(13) . ?
C20 H20 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22 C23 1.502(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.510(9) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26A 1.418(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26A C27 1.458(10) . ?
C26A H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Co2 P4 2.3210(16) . ?
Co2 P4 2.3210(16) 12_755 ?
Co2 P5 2.327(2) . ?
Co2 I2 2.5279(11) . ?
P5 C35 1.795(9) . ?
P5 C43 1.799(8) . ?
P5 C43 1.799(8) 12_755 ?
P4 C34 1.801(7) . ?
P4 C40 1.806(7) . ?
P4 C37 1.819(6) . ?
C28 C33 1.354(11) . ?
C28 C29 1.366(10) . ?
C29 C30 1.365(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.351(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(13) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.507(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.532(11) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.544(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.494(11) . ?
C40 H40 1.0000 . ?
C42 C43 1.441(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.447(11) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
