#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:34:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179252 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/72/4317253.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_4317253
loop_
_publ_author_name
'Stanislav Groysman'
'Dino Villagrán'
'Daniel G. Nocera'
_publ_section_title
;
 Pseudotetrahedral d0, d1, and d2 Metal-Oxo Cores within a Tris(alkoxide)
 Platform
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10759
_journal_page_last               10761
_journal_paper_doi               10.1021/ic101968s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 H58 Co Cr O4'
_chemical_formula_sum            'C40 H58 Co Cr O4'
_chemical_formula_weight         713.79
_chemical_name_common            '[Cr(OR)3O][CoCp2]'
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_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            2
_cell_length_a                   13.5754(19)
_cell_length_b                   11.9152(17)
_cell_length_c                   12.4276(17)
_cell_measurement_temperature    100(2)
_cell_volume                     2010.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1181
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26133
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9650
_exptl_absorpt_correction_T_min  0.8409
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0791P)²+0.9372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                3208
_reflns_number_total             3697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101968s_si_002_5.cif
_cod_data_source_block           5
_cod_database_code               4317253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y, z'
'x+1/2, -y, z+1/2'
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 0.0000 0.80137(7) 0.92438(6) 0.0177(2) Uani 1 2 d S . .
Cr1 Cr 0.0000 0.83138(8) 0.48452(7) 0.0158(3) Uani 1 2 d S . .
O1 O 0.0000 0.9713(4) 0.4223(5) 0.0491(17) Uani 1 2 d S . .
O2 O 0.1066(3) 0.7602(4) 0.4275(3) 0.0651(16) Uani 1 1 d . . .
C23 C 0.2405(7) 0.7554(9) 0.3143(7) 0.023(2) Uani 0.50 1 d P . .
C20 C 0.3439(4) 0.6155(5) 0.5224(5) 0.0378(14) Uani 1 1 d . . .
C17 C 0.2745(7) 0.7149(7) 0.5028(7) 0.020(2) Uani 0.50 1 d P . .
C18 C 0.3274(9) 0.8170(9) 0.4468(12) 0.041(4) Uani 0.50 1 d P . .
H18A H 0.3840 0.8404 0.4903 0.062 Uiso 0.50 1 calc PR . .
H18B H 0.2811 0.8797 0.4400 0.062 Uiso 0.50 1 calc PR . .
H18C H 0.3501 0.7944 0.3751 0.062 Uiso 0.50 1 calc PR . .
C21 C 0.1989(8) 0.7360(9) 0.4349(9) 0.019(2) Uani 0.50 1 d P . .
C32 C 0.0000 0.6452(6) 0.9951(7) 0.0311(18) Uani 1 2 d S . .
C9 C 0.0000 1.2835(6) 0.5024(7) 0.049(2) Uani 1 2 d S . .
C34 C 0.0000 0.9528(8) 0.8543(10) 0.077(4) Uani 1 2 d S . .
C31 C 0.0000 0.6787(7) 0.8116(7) 0.050(3) Uani 1 2 d S . .
C1 C 0.0299(6) 1.0766(7) 0.4373(7) 0.020(2) Uani 0.50 1 d P . .
C7 C 0.0497(7) 1.1595(8) 0.4917(8) 0.026(2) Uani 0.50 1 d P . .
C36 C 0.0000 0.9238(9) 1.0354(10) 0.089(5) Uani 1 2 d S . .
C33 C 0.0941(9) 0.6744(10) 0.9760(11) 0.034(3) Uani 0.50 1 d P . .
C37 C 0.0808(10) 0.9266(11) 0.8580(10) 0.037(3) Uani 0.50 1 d P . .
C30 C 0.1072(11) 0.6980(10) 0.8681(10) 0.034(3) Uani 0.50 1 d P . .
C39 C 0.0552(10) 0.6455(10) 0.8917(10) 0.036(3) Uani 0.50 1 d P . .
C38 C 0.1080(10) 0.9115(10) 0.9693(10) 0.032(3) Uani 0.50 1 d P . .
C35 C 0.0536(12) 0.9547(9) 0.9645(13) 0.047(4) Uani 0.50 1 d P . .
C15 C 0.2130(11) 0.4934(10) 0.3378(10) 0.045(3) Uani 0.50 1 d P . .
H15A H 0.1987 0.4556 0.2695 0.068 Uiso 0.50 1 calc PR . .
H15B H 0.1753 0.4577 0.3957 0.068 Uiso 0.50 1 calc PR . .
H15C H 0.2835 0.4877 0.3535 0.068 Uiso 0.50 1 calc PR . .
C27 C 0.2255(7) 0.6206(8) 0.4919(8) 0.023(2) Uani 0.50 1 d P . .
C29 C 0.1621(8) 0.6040(9) 0.5957(8) 0.027(2) Uani 0.50 1 d P . .
H29A H 0.0924 0.5991 0.5760 0.041 Uiso 0.50 1 calc PR . .
H29B H 0.1720 0.6679 0.6442 0.041 Uiso 0.50 1 calc PR . .
H29C H 0.1822 0.5347 0.6320 0.041 Uiso 0.50 1 calc PR . .
C2 C 0.1165(7) 1.0593(8) 0.5173(7) 0.021(2) Uani 0.50 1 d P . .
H2A H 0.1356 1.1319 0.5480 0.032 Uiso 0.50 1 calc PR . .
H2B H 0.1727 1.0265 0.4792 0.032 Uiso 0.50 1 calc PR . .
H2C H 0.0957 1.0088 0.5752 0.032 Uiso 0.50 1 calc PR . .
C22 C 0.2343(7) 0.8357(9) 0.5078(7) 0.023(2) Uani 0.50 1 d P . .
H22A H 0.1900 0.8998 0.4984 0.034 Uiso 0.50 1 calc PR . .
H22B H 0.3014 0.8574 0.4873 0.034 Uiso 0.50 1 calc PR . .
H22C H 0.2337 0.8121 0.5834 0.034 Uiso 0.50 1 calc PR . .
C13 C 0.1825(8) 0.6228(8) 0.3291(8) 0.023(2) Uani 0.50 1 d P . .
C25 C 0.3515(7) 0.7288(9) 0.3019(9) 0.028(2) Uani 0.50 1 d P . .
H25A H 0.3621 0.6480 0.3108 0.042 Uiso 0.50 1 calc PR . .
H25B H 0.3889 0.7697 0.3568 0.042 Uiso 0.50 1 calc PR . .
H25C H 0.3737 0.7519 0.2302 0.042 Uiso 0.50 1 calc PR . .
C24 C 0.2257(8) 0.8829(9) 0.2849(8) 0.029(2) Uani 0.50 1 d P . .
H24A H 0.2516 0.8971 0.2126 0.043 Uiso 0.50 1 calc PR . .
H24B H 0.2609 0.9298 0.3371 0.043 Uiso 0.50 1 calc PR . .
H24C H 0.1553 0.9012 0.2867 0.043 Uiso 0.50 1 calc PR . .
C19 C 0.2472(8) 0.7522(9) 0.6198(9) 0.031(2) Uani 0.50 1 d P . .
H19A H 0.2281 0.6863 0.6621 0.047 Uiso 0.50 1 calc PR . .
H19B H 0.1921 0.8053 0.6173 0.047 Uiso 0.50 1 calc PR . .
H19C H 0.3043 0.7884 0.6534 0.047 Uiso 0.50 1 calc PR . .
C14 C 0.2543(9) 0.6797(10) 0.2523(9) 0.039(3) Uani 0.50 1 d P . .
H14A H 0.2444 0.6505 0.1794 0.058 Uiso 0.50 1 calc PR . .
H14B H 0.3220 0.6643 0.2755 0.058 Uiso 0.50 1 calc PR . .
H14C H 0.2427 0.7609 0.2528 0.058 Uiso 0.50 1 calc PR . .
C4 C 0.0000 1.1470(6) 0.2419(6) 0.0288(16) Uani 1 2 d S . .
C5 C 0.1505(8) 1.2068(9) 0.3310(8) 0.029(2) Uani 0.50 1 d P . .
H5A H 0.1868 1.2128 0.2631 0.044 Uiso 0.50 1 calc PR . .
H5B H 0.1966 1.1900 0.3895 0.044 Uiso 0.50 1 calc PR . .
H5C H 0.1170 1.2780 0.3459 0.044 Uiso 0.50 1 calc PR . .
C3 C 0.0750(8) 1.1136(8) 0.3225(7) 0.024(2) Uani 0.50 1 d P . .
C6 C 0.1297(8) 1.0094(8) 0.2756(8) 0.026(2) Uani 0.50 1 d P . .
H6A H 0.0814 0.9527 0.2538 0.039 Uiso 0.50 1 calc PR . .
H6B H 0.1734 0.9778 0.3307 0.039 Uiso 0.50 1 calc PR . .
H6C H 0.1688 1.0322 0.2130 0.039 Uiso 0.50 1 calc PR . .
O3 O 0.0000 0.8347(4) 0.6165(4) 0.0212(10) Uani 1 2 d S . .
C16 C 0.0809(8) 0.6280(9) 0.2738(8) 0.030(2) Uani 0.50 1 d P . .
H16A H 0.0631 0.7065 0.2606 0.045 Uiso 0.50 1 calc PR . .
H16B H 0.0313 0.5932 0.3205 0.045 Uiso 0.50 1 calc PR . .
H16C H 0.0836 0.5876 0.2052 0.045 Uiso 0.50 1 calc PR . .
C26 C 0.1812(8) 0.6907(9) 0.2287(7) 0.030(2) Uani 0.50 1 d P . .
H26A H 0.1980 0.7192 0.1570 0.044 Uiso 0.50 1 calc PR . .
H26B H 0.1106 0.7012 0.2417 0.044 Uiso 0.50 1 calc PR . .
H26C H 0.1973 0.6107 0.2329 0.044 Uiso 0.50 1 calc PR . .
C28 C 0.2009(7) 0.5161(7) 0.4187(10) 0.027(2) Uani 0.50 1 d P . .
H28A H 0.2144 0.4469 0.4587 0.041 Uiso 0.50 1 calc PR . .
H28B H 0.2419 0.5183 0.3539 0.041 Uiso 0.50 1 calc PR . .
H28C H 0.1312 0.5183 0.3982 0.041 Uiso 0.50 1 calc PR . .
C12 C 0.1165(8) 0.5986(9) 0.5184(8) 0.026(2) Uani 0.50 1 d P . .
H12A H 0.0930 0.6384 0.5825 0.039 Uiso 0.50 1 calc PR . .
H12B H 0.1593 0.5365 0.5402 0.039 Uiso 0.50 1 calc PR . .
H12C H 0.0600 0.5691 0.4782 0.039 Uiso 0.50 1 calc PR . .
C11 C 0.1760(8) 0.6819(9) 0.4451(8) 0.017(2) Uani 0.50 1 d P . .
C10 C 0.1514(8) 1.1561(8) 0.4351(10) 0.029(2) Uani 0.50 1 d P . .
H10A H 0.1687 1.0781 0.4186 0.043 Uiso 0.50 1 calc PR . .
H10B H 0.2015 1.1883 0.4828 0.043 Uiso 0.50 1 calc PR . .
H10C H 0.1485 1.1996 0.3683 0.043 Uiso 0.50 1 calc PR . .
C8 C 0.0708(8) 1.1160(8) 0.6090(8) 0.030(2) Uani 0.50 1 d P . .
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'
Cr Cr 0.3209 0.6236 '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'
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
C34 Co1 C36 69.2(5) . . ?
C34 Co1 C37 32.9(4) . . ?
C36 Co1 C37 75.2(5) . . ?
C34 Co1 C37 32.9(4) . 3 ?
C36 Co1 C37 75.2(5) . 3 ?
C37 Co1 C37 65.5(8) . 3 ?
C34 Co1 C31 110.5(4) . . ?
C36 Co1 C31 179.6(5) . . ?
C37 Co1 C31 104.5(4) . . ?
C37 Co1 C31 104.5(4) 3 . ?
C34 Co1 C35 45.2(4) . . ?
C36 Co1 C35 34.6(5) . . ?
C37 Co1 C35 40.8(6) . . ?
C37 Co1 C35 68.4(5) 3 . ?
C31 Co1 C35 145.1(6) . . ?
C34 Co1 C35 45.2(4) . 3 ?
C36 Co1 C35 34.6(5) . 3 ?
C37 Co1 C35 68.4(5) . 3 ?
C37 Co1 C35 40.8(6) 3 3 ?
C31 Co1 C35 145.1(6) . 3 ?
C35 Co1 C35 42.0(10) . 3 ?
C34 Co1 C30 113.4(4) . 3 ?
C36 Co1 C30 132.6(4) . 3 ?
C37 Co1 C30 133.9(5) . 3 ?
C37 Co1 C30 85.3(6) 3 3 ?
C31 Co1 C30 47.4(4) . 3 ?
C35 Co1 C30 152.6(6) . 3 ?
C35 Co1 C30 112.0(7) 3 3 ?
C34 Co1 C30 113.4(4) . . ?
C36 Co1 C30 132.6(4) . . ?
C37 Co1 C30 85.3(6) . . ?
C37 Co1 C30 133.9(5) 3 . ?
C31 Co1 C30 47.4(4) . . ?
C35 Co1 C30 112.0(7) . . ?
C35 Co1 C30 152.6(6) 3 . ?
C30 Co1 C30 91.5(9) 3 . ?
C34 Co1 C39 137.1(5) . 3 ?
C36 Co1 C39 142.8(5) . 3 ?
C37 Co1 C39 141.9(5) . 3 ?
C37 Co1 C39 112.9(6) 3 3 ?
C31 Co1 C39 37.5(4) . 3 ?
C35 Co1 C39 177.2(6) . 3 ?
C35 Co1 C39 137.4(6) 3 3 ?
C30 Co1 C39 28.1(4) 3 3 ?
C30 Co1 C39 69.1(6) . 3 ?
C34 Co1 C39 137.1(5) . . ?
C36 Co1 C39 142.8(5) . . ?
C37 Co1 C39 112.9(6) . . ?
C37 Co1 C39 141.9(5) 3 . ?
C31 Co1 C39 37.5(4) . . ?
C35 Co1 C39 137.4(6) . . ?
C35 Co1 C39 177.2(6) 3 . ?
C30 Co1 C39 69.1(6) 3 . ?
C30 Co1 C39 28.1(4) . . ?
C39 Co1 C39 43.0(8) 3 . ?
C34 Co1 C38 62.7(4) . . ?
C36 Co1 C38 49.2(4) . . ?
C37 Co1 C38 41.5(5) . . ?
C37 Co1 C38 91.5(5) 3 . ?
C31 Co1 C38 130.7(4) . . ?
C35 Co1 C38 25.6(4) . . ?
C35 Co1 C38 67.2(8) 3 . ?
C30 Co1 C38 175.4(5) 3 . ?
C30 Co1 C38 88.2(6) . . ?
C39 Co1 C38 154.2(6) 3 . ?
C39 Co1 C38 112.0(5) . . ?
O3 Cr1 O2 113.59(16) . 3 ?
O3 Cr1 O2 113.59(16) . . ?
O2 Cr1 O2 105.3(4) 3 . ?
O3 Cr1 O1 113.5(2) . . ?
O2 Cr1 O1 105.0(2) 3 . ?
O2 Cr1 O1 105.0(2) . . ?
C1 O1 C1 35.4(7) . 3 ?
C1 O1 Cr1 142.7(6) . . ?
C1 O1 Cr1 142.7(6) 3 . ?
C21 O2 C11 32.0(5) . . ?
C21 O2 Cr1 148.1(6) . . ?
C11 O2 Cr1 144.8(5) . . ?
C26 C23 C25 109.8(9) . . ?
C26 C23 C24 104.8(8) . . ?
C25 C23 C24 107.4(8) . . ?
C26 C23 C21 112.7(8) . . ?
C25 C23 C21 113.8(8) . . ?
C24 C23 C21 107.9(8) . . ?
C17 C20 C27 48.5(5) . . ?
C20 C17 C11 113.8(7) . . ?
C20 C17 C19 102.5(7) . . ?
C11 C17 C19 107.1(8) . . ?
C20 C17 C18 112.7(8) . . ?
C11 C17 C18 112.4(8) . . ?
C19 C17 C18 107.4(9) . . ?
O2 C21 C22 99.7(7) . . ?
O2 C21 C27 116.5(9) . . ?
C22 C21 C27 109.1(8) . . ?
O2 C21 C23 104.0(8) . . ?
C22 C21 C23 108.7(9) . . ?
C27 C21 C23 117.3(8) . . ?
C33 C32 C33 143.6(11) . 3 ?
C33 C32 C39 109.0(9) . 3 ?
C33 C32 C39 50.8(8) 3 3 ?
C33 C32 C39 50.8(8) . . ?
C33 C32 C39 109.0(9) 3 . ?
C39 C32 C39 60.6(11) 3 . ?
C33 C32 Co1 72.0(5) . . ?
C33 C32 Co1 72.0(6) 3 . ?
C39 C32 Co1 68.2(5) 3 . ?
C39 C32 Co1 68.2(5) . . ?
C7 C9 C7 48.9(7) 3 . ?
C37 C34 C37 147.8(16) 3 . ?
C37 C34 C35 61.2(10) 3 3 ?
C37 C34 C35 114.8(14) . 3 ?
C37 C34 C35 114.8(14) 3 . ?
C37 C34 C35 61.2(10) . . ?
C35 C34 C35 55.9(16) 3 . ?
C37 C34 Co1 74.7(8) 3 . ?
C37 C34 Co1 74.7(8) . . ?
C35 C34 Co1 68.2(6) 3 . ?
C35 C34 Co1 68.2(6) . . ?
C39 C31 C39 70.0(13) 3 . ?
C39 C31 C30 103.1(9) 3 . ?
C39 C31 C30 37.3(6) . . ?
C39 C31 C30 37.3(6) 3 3 ?
C39 C31 C30 103.1(9) . 3 ?
C30 C31 C30 126.2(10) . 3 ?
C39 C31 Co1 72.0(6) 3 . ?
C39 C31 Co1 72.0(6) . . ?
C30 C31 Co1 66.5(5) . . ?
C30 C31 Co1 66.5(5) 3 . ?
C1 C1 O1 72.3(3) 3 . ?
C1 C1 C2 139.2(5) 3 . ?
O1 C1 C2 101.3(6) . . ?
C1 C1 C7 48.0(4) 3 3 ?
O1 C1 C7 115.6(6) . 3 ?
C2 C1 C7 108.6(7) . 3 ?
C1 C1 C3 112.3(5) 3 . ?
O1 C1 C3 104.4(7) . . ?
C2 C1 C3 108.3(7) . . ?
C7 C1 C3 117.2(7) 3 . ?
C7 C7 C10 153.0(6) 3 . ?
C7 C7 C8 100.5(5) 3 . ?
C10 C7 C8 104.4(9) . . ?
C7 C7 C1 48.0(4) 3 3 ?
C10 C7 C1 113.0(8) . 3 ?
C8 C7 C1 107.9(7) . 3 ?
C7 C7 C9 65.5(4) 3 . ?
C10 C7 C9 115.5(7) . . ?
C8 C7 C9 107.4(7) . . ?
C1 C7 C9 108.2(6) 3 . ?
C35 C36 C35 74.5(15) 3 . ?
C35 C36 C38 31.0(6) 3 3 ?
C35 C36 C38 101.2(12) . 3 ?
C35 C36 C38 101.2(13) 3 . ?
C35 C36 C38 31.0(6) . . ?
C38 C36 C38 120.7(12) 3 . ?
C35 C36 Co1 73.6(8) 3 . ?
C35 C36 Co1 73.6(8) . . ?
C38 C36 Co1 66.6(5) 3 . ?
C38 C36 Co1 66.6(5) . . ?
C32 C33 C30 110.2(12) . . ?
C32 C33 Co1 70.1(6) . . ?
C30 C33 Co1 68.4(7) . . ?
C34 C37 C38 108.6(13) . . ?
C34 C37 Co1 72.4(8) . . ?
C38 C37 Co1 69.9(7) . . ?
C33 C30 C31 105.9(11) . . ?
C33 C30 Co1 72.4(7) . . ?
C31 C30 Co1 66.1(5) . . ?
C31 C39 C32 111.7(9) . . ?
C31 C39 C39 55.0(6) . 3 ?
C32 C39 C39 59.7(5) . 3 ?
C31 C39 Co1 70.5(6) . . ?
C32 C39 Co1 69.2(5) . . ?
C39 C39 Co1 68.5(4) 3 . ?
C37 C38 C36 103.5(12) . . ?
C37 C38 Co1 68.6(7) . . ?
C36 C38 Co1 64.2(5) . . ?
C36 C35 C35 52.7(8) . 3 ?
C36 C35 C34 111.1(12) . . ?
C35 C35 C34 62.0(8) 3 . ?
C36 C35 Co1 71.8(7) . . ?
C35 C35 Co1 69.0(5) 3 . ?
C34 C35 Co1 66.5(5) . . ?
C29 C27 C28 105.0(8) . . ?
C29 C27 C21 110.7(8) . . ?
C28 C27 C21 112.2(8) . . ?
C29 C27 C20 109.9(7) . . ?
C28 C27 C20 108.0(7) . . ?
C21 C27 C20 110.8(7) . . ?
C14 C13 C16 106.0(9) . . ?
C14 C13 C15 107.8(9) . . ?
C16 C13 C15 107.5(9) . . ?
C14 C13 C11 113.7(9) . . ?
C16 C13 C11 109.4(8) . . ?
C15 C13 C11 112.1(8) . . ?
C3 C4 C3 86.8(8) . 3 ?
C4 C3 C5 108.4(7) . . ?
C4 C3 C6 106.8(7) . . ?
C5 C3 C6 106.7(9) . . ?
C4 C3 C1 114.2(8) . . ?
C5 C3 C1 113.3(8) . . ?
C6 C3 C1 107.1(7) . . ?
O2 C11 C17 119.9(9) . . ?
O2 C11 C12 100.0(8) . . ?
C17 C11 C12 109.4(8) . . ?
O2 C11 C13 101.3(7) . . ?
C17 C11 C13 118.3(8) . . ?
C12 C11 C13 105.8(9) . . ?
C7 C8 C8 79.5(5) . 3 ?
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 C34 2.004(10) . ?
Co1 C36 2.008(10) . ?
Co1 C37 2.027(12) . ?
Co1 C37 2.027(12) 3 ?
Co1 C31 2.025(8) . ?
Co1 C35 2.029(10) . ?
Co1 C35 2.029(10) 3 ?
Co1 C30 2.031(11) 3 ?
Co1 C30 2.031(11) . ?
Co1 C39 2.044(11) 3 ?
Co1 C39 2.044(11) . ?
Co1 C38 2.045(11) . ?
Cr1 O3 1.640(5) . ?
Cr1 O2 1.822(4) 3 ?
Cr1 O2 1.822(4) . ?
Cr1 O1 1.837(5) . ?
O1 C1 1.332(9) . ?
O1 C1 1.332(9) 3 ?
O2 C21 1.289(11) . ?
O2 C11 1.343(10) . ?
C23 C26 1.541(13) . ?
C23 C25 1.547(13) . ?
C23 C24 1.576(14) . ?
C23 C21 1.618(14) . ?
C20 C17 1.534(10) . ?
C20 C27 1.653(10) . ?
C17 C11 1.567(15) . ?
C17 C19 1.565(13) . ?
C17 C18 1.575(14) . ?
C21 C22 1.570(14) . ?
C21 C27 1.588(14) . ?
C32 C33 1.345(13) . ?
C32 C33 1.345(13) 3 ?
C32 C39 1.487(14) 3 ?
C32 C39 1.487(14) . ?
C9 C7 1.629(11) 3 ?
C9 C7 1.629(11) . ?
C34 C37 1.141(14) 3 ?
C34 C37 1.141(14) . ?
C34 C35 1.551(16) 3 ?
C34 C35 1.551(16) . ?
C31 C39 1.307(14) 3 ?
C31 C39 1.307(14) . ?
C31 C30 1.632(16) . ?
C31 C30 1.632(15) 3 ?
C1 C1 0.811(16) 3 ?
C1 C2 1.553(12) . ?
C1 C7 1.613(13) 3 ?
C1 C3 1.615(12) . ?
C7 C7 1.349(19) 3 ?
C7 C10 1.551(14) . ?
C7 C8 1.573(14) . ?
C7 C1 1.613(13) 3 ?
C36 C35 1.201(17) 3 ?
C36 C35 1.201(17) . ?
C36 C38 1.688(14) 3 ?
C36 C38 1.688(14) . ?
C33 C30 1.382(16) . ?
C37 C38 1.442(18) . ?
C39 C39 1.50(3) 3 ?
C35 C35 1.45(3) 3 ?
C15 C13 1.600(15) . ?
C27 C29 1.563(13) . ?
C27 C28 1.577(14) . ?
C13 C14 1.523(15) . ?
C13 C16 1.542(14) . ?
C13 C11 1.607(14) . ?
C4 C3 1.483(11) . ?
C4 C3 1.483(11) 3 ?
C5 C3 1.516(14) . ?
C3 C6 1.559(14) . ?
C12 C11 1.570(14) . ?
C8 C8 1.92(2) 3 ?
