#------------------------------------------------------------------------------
#$Date: 2026-03-04 00:29:33 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304697 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/55/7135512.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_7135512
loop_
_publ_author_name
'Giri, Soumen'
'Bairagi, Subhash'
'Shyamal, Sampad'
'Ghosh, Sundargopal'
_publ_section_title
;
 Expanding icosahedral frameworks: structure and bonding of bicapped
 icosahedral cluster
 [(Cp*Co)₄Fe(CO)B₉H₁₁].
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1981
_journal_page_last               1985
_journal_paper_doi               10.1039/d5cc06191a
_journal_volume                  62
_journal_year                    2026
_chemical_formula_sum            'C30 H54 B7 Co3'
_chemical_formula_weight         667.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-10-29 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.900(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3355(13)
_cell_length_b                   18.415(3)
_cell_length_c                   11.3221(18)
_cell_measurement_reflns_used    5544
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.8
_cell_volume                     1644.2(5)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex3 CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.901
_diffrn_source                   'Sealed micro focus tbe'
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0463P)²+5.3775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2252
_reflns_number_total             2984
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06191a2.cif
_cod_data_source_block           cofeb
_cod_original_cell_volume        1644.3(4)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7135512
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_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 0.4330(8) 0.4158(4) 0.8810(7) 0.076(2) Uani 1 1 d D U . . .
C2 C 0.5642(10) 0.3755(4) 0.9667(6) 0.079(2) Uani 1 1 d D U . . .
C3 C 0.7015(8) 0.3723(4) 0.9207(6) 0.0697(18) Uani 1 1 d D U . . .
C4 C 0.6571(8) 0.4088(3) 0.8062(6) 0.0635(17) Uani 1 1 d D U . . .
C5 C 0.4908(9) 0.4353(3) 0.7793(6) 0.0685(18) Uani 1 1 d D U . . .
C6 C 0.2715(10) 0.4397(5) 0.8985(9) 0.133(4) Uani 1 1 d D U . . .
H6A H 0.223529 0.400082 0.930929 0.200 Uiso 1 1 calc R U . . .
H6B H 0.193278 0.454783 0.819736 0.200 Uiso 1 1 calc R U . . .
H6C H 0.293748 0.479551 0.956174 0.200 Uiso 1 1 calc R U . . .
C7 C 0.5614(12) 0.3484(6) 1.0912(7) 0.136(4) Uani 1 1 d D U . . .
H7A H 0.660160 0.319306 1.129120 0.204 Uiso 1 1 calc R U . . .
H7B H 0.461393 0.319682 1.079724 0.204 Uiso 1 1 calc R U . . .
H7C H 0.560671 0.389038 1.144197 0.204 Uiso 1 1 calc R U . . .
C8 C 0.8755(9) 0.3430(5) 0.9891(7) 0.111(3) Uani 1 1 d D U . . .
H8A H 0.920523 0.319613 0.930865 0.167 Uiso 1 1 calc R U . . .
H8B H 0.868106 0.308485 1.050694 0.167 Uiso 1 1 calc R U . . .
H8C H 0.948808 0.382183 1.029405 0.167 Uiso 1 1 calc R U . . .
C9 C 0.7701(9) 0.4206(4) 0.7283(7) 0.098(3) Uani 1 1 d D U . . .
H9A H 0.852271 0.457377 0.766178 0.147 Uiso 1 1 calc R U . . .
H9B H 0.702982 0.435879 0.646099 0.147 Uiso 1 1 calc R U . . .
H9C H 0.827249 0.376099 0.722910 0.147 Uiso 1 1 calc R U . . .
C10 C 0.4035(10) 0.4834(4) 0.6724(8) 0.110(3) Uani 1 1 d D U . . .
H10A H 0.470822 0.526108 0.675408 0.164 Uiso 1 1 calc R U . . .
H10B H 0.294742 0.497223 0.677269 0.164 Uiso 1 1 calc R U . . .
H10C H 0.388534 0.458055 0.595495 0.164 Uiso 1 1 calc R U . . .
C11 C -0.0627(8) 0.2126(3) 0.3993(6) 0.0686(19) Uani 1 1 d D . . . .
C12 C 0.0660(9) 0.1871(3) 0.3562(5) 0.0651(19) Uani 1 1 d D . . . .
C13 C 0.1506(12) 0.250000 0.3292(8) 0.078(3) Uani 1 2 d DS T P . .
C14 C -0.1857(11) 0.1652(5) 0.4376(8) 0.108(3) Uani 1 1 d D . . . .
H14A H -0.230295 0.191843 0.492913 0.162 Uiso 1 1 calc R U . . .
H14B H -0.127884 0.122698 0.479451 0.162 Uiso 1 1 calc R U . . .
H14C H -0.277058 0.150972 0.364751 0.162 Uiso 1 1 calc R U . . .
C15 C 0.1077(15) 0.1105(4) 0.3372(8) 0.139(5) Uani 1 1 d D . . . .
H15A H 0.097595 0.081251 0.404656 0.208 Uiso 1 1 calc R U . . .
H15B H 0.221735 0.107789 0.335104 0.208 Uiso 1 1 calc R U . . .
H15C H 0.030726 0.092967 0.259716 0.208 Uiso 1 1 calc R U . . .
C16 C 0.2917(16) 0.250000 0.2758(11) 0.154(8) Uani 1 2 d DS T P . .
H16A H 0.324912 0.299115 0.267168 0.230 Uiso 0.5 1 calc R U P . .
H16B H 0.386535 0.223855 0.330288 0.230 Uiso 0.5 1 calc R U P . .
H16C H 0.254768 0.227031 0.195320 0.230 Uiso 0.5 1 calc R U P . .
B1 B 0.5731(13) 0.250000 0.6894(9) 0.052(2) Uani 1 2 d DS TU P . .
H1 H 0.706359 0.250000 0.692502 0.063 Uiso 1 2 calc R U P . .
B2 B 0.1295(11) 0.250000 0.6769(7) 0.041(2) Uani 1 2 d S T P . .
H2 H 0.002179 0.250000 0.686303 0.050 Uiso 1 2 calc R U P . .
B3 B 0.2908(13) 0.250000 0.8007(9) 0.052(2) Uani 1 2 d DS TU P . .
H3 H 0.280796 0.250000 0.895208 0.062 Uiso 1 2 calc R U P . .
B4 B 0.2348(9) 0.1800(4) 0.6658(6) 0.0529(17) Uani 1 1 d . . . . .
H4 H 0.173690 0.126334 0.654245 0.063 Uiso 1 1 calc R U . . .
B5 B 0.4033(9) 0.2007(4) 0.5978(6) 0.0506(16) Uani 1 1 d . . . . .
H5 H 0.433388 0.162294 0.533495 0.061 Uiso 1 1 calc R U . . .
Co1 Co 0.48590(10) 0.32324(4) 0.79283(7) 0.0489(3) Uani 1 1 d . . . . .
Co2 Co 0.17009(14) 0.250000 0.51485(9) 0.0480(3) Uani 1 2 d S T P . .
H1A H 0.619(9) 0.250000 0.797(2) 0.053(11) Uiso 1 2 d DS U P . .
H3A H 0.439(3) 0.250000 0.840(7) 0.059(11) Uiso 1 2 d DS U 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'
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'
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
C2 C1 C5 107.3(5) . . ?
C2 C1 C6 126.5(7) . . ?
C5 C1 C6 126.0(7) . . ?
C2 C1 Co1 70.4(4) . . ?
C5 C1 Co1 69.1(4) . . ?
C6 C1 Co1 130.0(5) . . ?
C3 C2 C1 108.0(5) . . ?
C3 C2 C7 126.6(7) . . ?
C1 C2 C7 125.0(7) . . ?
C3 C2 Co1 71.1(3) . . ?
C1 C2 Co1 70.1(4) . . ?
C7 C2 Co1 129.3(6) . . ?
C4 C3 C2 108.7(5) . . ?
C4 C3 C8 124.8(7) . . ?
C2 C3 C8 126.1(7) . . ?
C4 C3 Co1 70.1(3) . . ?
C2 C3 Co1 69.9(3) . . ?
C8 C3 Co1 131.5(5) . . ?
C3 C4 C5 108.3(5) . . ?
C3 C4 C9 125.9(6) . . ?
C5 C4 C9 125.8(6) . . ?
C3 C4 Co1 71.1(3) . . ?
C5 C4 Co1 69.2(3) . . ?
C9 C4 Co1 127.5(5) . . ?
C4 C5 C1 107.7(5) . . ?
C4 C5 C10 124.8(7) . . ?
C1 C5 C10 127.0(7) . . ?
C4 C5 Co1 71.4(4) . . ?
C1 C5 Co1 70.8(4) . . ?
C10 C5 Co1 129.7(5) . . ?
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 . . ?
C11 C11 C12 109.7(4) 4_565 . ?
C11 C11 C14 125.2(5) 4_565 . ?
C12 C11 C14 125.1(7) . . ?
C11 C11 Co2 70.63(17) 4_565 . ?
C12 C11 Co2 70.4(4) . . ?
C14 C11 Co2 126.3(5) . . ?
C11 C12 C13 106.7(6) . . ?
C11 C12 C15 127.8(8) . . ?
C13 C12 C15 125.5(8) . . ?
C11 C12 Co2 70.3(3) . . ?
C13 C12 Co2 68.8(4) . . ?
C15 C12 Co2 127.1(5) . . ?
C12 C13 C12 107.2(8) . 4_565 ?
C12 C13 C16 126.4(4) . . ?
C12 C13 C16 126.4(4) 4_565 . ?
C12 C13 Co2 70.4(4) . . ?
C12 C13 Co2 70.4(4) 4_565 . ?
C16 C13 Co2 127.3(7) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C16 H16A 109.47(2) . 4_565 ?
H16A C16 H16A 140.8 . 4_565 ?
H16B C16 H16A 52.3 . 4_565 ?
H16C C16 H16A 60.2 . 4_565 ?
C13 C16 H16B 109.5(5) . 4_565 ?
H16A C16 H16B 52.3 . 4_565 ?
H16B C16 H16B 60.2 . 4_565 ?
H16C C16 H16B 140.8 . 4_565 ?
H16A C16 H16B 109.5 4_565 4_565 ?
C13 C16 H16C 109.5(5) . 4_565 ?
H16A C16 H16C 60.2 . 4_565 ?
H16B C16 H16C 140.8 . 4_565 ?
H16C C16 H16C 52.3 . 4_565 ?
H16A C16 H16C 109.5 4_565 4_565 ?
H16B C16 H16C 109.5 4_565 4_565 ?
B5 B1 B5 63.8(6) . 4_565 ?
B5 B1 Co1 68.0(3) . 4_565 ?
B5 B1 Co1 108.4(6) 4_565 4_565 ?
B5 B1 Co1 108.4(6) . . ?
B5 B1 Co1 68.0(3) 4_565 . ?
Co1 B1 Co1 81.5(4) 4_565 . ?
B5 B1 H1 130.2 . . ?
B5 B1 H1 130.2 4_565 . ?
Co1 B1 H1 121.3 4_565 . ?
Co1 B1 H1 121.3 . . ?
B5 B1 H1A 124(3) . . ?
B5 B1 H1A 124(3) 4_565 . ?
Co1 B1 H1A 57(2) 4_565 . ?
Co1 B1 H1A 57(2) . . ?
H1 B1 H1A 89.1 . . ?
B4 B2 B4 108.6(8) 4_565 . ?
B4 B2 B3 74.9(5) 4_565 . ?
B4 B2 B3 74.9(5) . . ?
B4 B2 Co2 70.1(4) 4_565 . ?
B4 B2 Co2 70.1(4) . . ?
B3 B2 Co2 117.8(6) . . ?
B4 B2 H2 125.7 4_565 . ?
B4 B2 H2 125.7 . . ?
B3 B2 H2 118.7 . . ?
Co2 B2 H2 123.5 . . ?
B2 B3 B4 52.3(4) . 4_565 ?
B2 B3 B4 52.3(4) . . ?
B4 B3 B4 83.5(6) 4_565 . ?
B2 B3 Co1 113.5(5) . 4_565 ?
B4 B3 Co1 112.3(5) 4_565 4_565 ?
B4 B3 Co1 62.6(3) . 4_565 ?
B2 B3 Co1 113.5(5) . . ?
B4 B3 Co1 62.6(3) 4_565 . ?
B4 B3 Co1 112.3(5) . . ?
Co1 B3 Co1 78.3(4) 4_565 . ?
B2 B3 H3 123.1 . . ?
B4 B3 H3 133.8 4_565 . ?
B4 B3 H3 133.8 . . ?
Co1 B3 H3 109.8 4_565 . ?
Co1 B3 H3 109.8 . . ?
B2 B3 H3A 145(4) . . ?
B4 B3 H3A 105(3) 4_565 . ?
B4 B3 H3A 105(3) . . ?
Co1 B3 H3A 44.9(18) 4_565 . ?
Co1 B3 H3A 45.0(18) . . ?
H3 B3 H3A 91.8 . . ?
B2 B4 B5 112.4(5) . . ?
B2 B4 B3 52.8(4) . . ?
B5 B4 B3 99.8(5) . . ?
B2 B4 Co2 63.7(4) . . ?
B5 B4 Co2 63.7(3) . . ?
B3 B4 Co2 99.7(4) . . ?
B2 B4 Co1 114.7(5) . 4_565 ?
B5 B4 Co1 64.7(3) . 4_565 ?
B3 B4 Co1 63.3(3) . 4_565 ?
Co2 B4 Co1 120.9(3) . 4_565 ?
B2 B4 H4 119.5 . . ?
B5 B4 H4 121.4 . . ?
B3 B4 H4 132.5 . . ?
Co2 B4 H4 118.4 . . ?
Co1 B4 H4 111.9 4_565 . ?
B1 B5 B5 58.1(3) . 4_565 ?
B1 B5 B4 116.5(5) . . ?
B5 B5 B4 101.9(3) 4_565 . ?
B1 B5 Co2 120.6(4) . . ?
B5 B5 Co2 64.0(2) 4_565 . ?
B4 B5 Co2 63.3(3) . . ?
B1 B5 Co1 63.8(4) . 4_565 ?
B5 B5 Co1 101.89(19) 4_565 4_565 ?
B4 B5 Co1 63.9(3) . 4_565 ?
Co2 B5 Co1 120.0(3) . 4_565 ?
B1 B5 H5 114.8 . . ?
B5 B5 H5 130.0 4_565 . ?
B4 B5 H5 120.7 . . ?
Co2 B5 H5 111.3 . . ?
Co1 B5 H5 119.1 4_565 . ?
B1 Co1 C5 126.1(3) . . ?
B1 Co1 C1 165.7(3) . . ?
C5 Co1 C1 40.2(3) . . ?
B1 Co1 C2 140.5(4) . . ?
C5 Co1 C2 66.7(3) . . ?
C1 Co1 C2 39.5(3) . . ?
B1 Co1 C4 100.1(3) . . ?
C5 Co1 C4 39.4(2) . . ?
C1 Co1 C4 66.3(2) . . ?
C2 Co1 C4 65.8(2) . . ?
B1 Co1 C3 106.9(3) . . ?
C5 Co1 C3 65.9(2) . . ?
C1 Co1 C3 65.7(2) . . ?
C2 Co1 C3 39.0(2) . . ?
C4 Co1 C3 38.8(2) . . ?
B1 Co1 B4 92.8(3) . 4_565 ?
C5 Co1 B4 90.9(3) . 4_565 ?
C1 Co1 B4 91.8(3) . 4_565 ?
C2 Co1 B4 126.0(3) . 4_565 ?
C4 Co1 B4 124.6(3) . 4_565 ?
C3 Co1 B4 155.6(3) . 4_565 ?
B1 Co1 B5 48.3(3) . 4_565 ?
C5 Co1 B5 97.8(3) . 4_565 ?
C1 Co1 B5 127.9(3) . 4_565 ?
C2 Co1 B5 164.5(3) . 4_565 ?
C4 Co1 B5 102.3(3) . 4_565 ?
C3 Co1 B5 135.7(3) . 4_565 ?
B4 Co1 B5 51.4(3) 4_565 4_565 ?
B1 Co1 B3 91.4(3) . . ?
C5 Co1 B3 131.7(3) . . ?
C1 Co1 B3 102.3(3) . . ?
C2 Co1 B3 105.1(3) . . ?
C4 Co1 B3 168.5(3) . . ?
C3 Co1 B3 137.1(3) . . ?
B4 Co1 B3 54.1(3) 4_565 . ?
B5 Co1 B3 85.3(3) 4_565 . ?
B1 Co1 Co1 49.25(19) . 4_565 ?
C5 Co1 Co1 175.3(2) . 4_565 ?
C1 Co1 Co1 144.5(2) . 4_565 ?
C2 Co1 Co1 117.3(2) . 4_565 ?
C4 Co1 Co1 138.68(18) . 4_565 ?
C3 Co1 Co1 115.36(19) . 4_565 ?
B4 Co1 Co1 88.4(2) 4_565 4_565 ?
B5 Co1 Co1 78.11(19) 4_565 4_565 ?
B3 Co1 Co1 50.86(18) . 4_565 ?
B1 Co1 H1A 34.0(7) . . ?
C5 Co1 H1A 139(2) . . ?
C1 Co1 H1A 148.2(11) . . ?
C2 Co1 H1A 109.1(10) . . ?
C4 Co1 H1A 100(2) . . ?
C3 Co1 H1A 85.4(16) . . ?
B4 Co1 H1A 118.5(15) 4_565 . ?
B5 Co1 H1A 81.9(8) 4_565 . ?
B3 Co1 H1A 90(2) . . ?
Co1 Co1 H1A 39(2) 4_565 . ?
B1 Co1 H3A 79(2) . . ?
C5 Co1 H3A 155(2) . . ?
C1 Co1 H3A 115(2) . . ?
C2 Co1 H3A 96(3) . . ?
C4 Co1 H3A 150.7(15) . . ?
C3 Co1 H3A 113.0(19) . . ?
B4 Co1 H3A 84.5(14) 4_565 . ?
B5 Co1 H3A 98(3) 4_565 . ?
B3 Co1 H3A 32.2(8) . . ?
Co1 Co1 H3A 29(2) 4_565 . ?
H1A Co1 H3A 63(2) . . ?
B2 Co2 C13 166.3(4) . . ?
B2 Co2 B4 46.2(2) . . ?
C13 Co2 B4 139.3(2) . . ?
B2 Co2 B4 46.2(2) . 4_565 ?
C13 Co2 B4 139.3(2) . 4_565 ?
B4 Co2 B4 77.1(4) . 4_565 ?
B2 Co2 B5 89.8(3) . 4_565 ?
C13 Co2 B5 102.4(3) . 4_565 ?
B4 Co2 B5 86.8(3) . 4_565 ?
B4 Co2 B5 53.0(3) 4_565 4_565 ?
B2 Co2 B5 89.8(3) . . ?
C13 Co2 B5 102.4(3) . . ?
B4 Co2 B5 53.0(3) . . ?
B4 Co2 B5 86.8(3) 4_565 . ?
B5 Co2 B5 52.0(4) 4_565 . ?
B2 Co2 C11 100.4(3) . . ?
C13 Co2 C11 66.8(3) . . ?
B4 Co2 C11 104.8(3) . . ?
B4 Co2 C11 131.9(3) 4_565 . ?
B5 Co2 C11 168.1(3) 4_565 . ?
B5 Co2 C11 133.5(3) . . ?
B2 Co2 C11 100.4(3) . 4_565 ?
C13 Co2 C11 66.8(3) . 4_565 ?
B4 Co2 C11 131.9(3) . 4_565 ?
B4 Co2 C11 104.8(3) 4_565 4_565 ?
B5 Co2 C11 133.5(3) 4_565 4_565 ?
B5 Co2 C11 168.1(3) . 4_565 ?
C11 Co2 C11 38.7(3) . 4_565 ?
B2 Co2 C12 131.0(3) . . ?
C13 Co2 C12 40.8(2) . . ?
B4 Co2 C12 106.9(3) . . ?
B4 Co2 C12 170.6(3) 4_565 . ?
B5 Co2 C12 134.7(3) 4_565 . ?
B5 Co2 C12 102.4(3) . . ?
C11 Co2 C12 39.3(2) . . ?
C11 Co2 C12 66.2(2) 4_565 . ?
B2 Co2 C12 131.0(3) . 4_565 ?
C13 Co2 C12 40.8(2) . 4_565 ?
B4 Co2 C12 170.6(3) . 4_565 ?
B4 Co2 C12 106.9(3) 4_565 4_565 ?
B5 Co2 C12 102.4(3) 4_565 4_565 ?
B5 Co2 C12 134.7(3) . 4_565 ?
C11 Co2 C12 66.2(2) . 4_565 ?
C11 Co2 C12 39.3(2) 4_565 4_565 ?
C12 Co2 C12 67.8(3) . 4_565 ?
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 C2 1.414(9) . ?
C1 C5 1.430(9) . ?
C1 C6 1.489(9) . ?
C1 Co1 2.092(6) . ?
C2 C3 1.404(9) . ?
C2 C7 1.502(9) . ?
C2 Co1 2.097(6) . ?
C3 C4 1.399(8) . ?
C3 C8 1.506(9) . ?
C3 Co1 2.111(6) . ?
C4 C5 1.407(8) . ?
C4 C9 1.500(9) . ?
C4 Co1 2.098(6) . ?
C5 C10 1.487(9) . ?
C5 Co1 2.070(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 C11 1.376(12) 4_565 ?
C11 C12 1.396(9) . ?
C11 C14 1.514(9) . ?
C11 Co2 2.075(6) . ?
C12 C13 1.439(8) . ?
C12 C15 1.485(9) . ?
C12 Co2 2.076(6) . ?
C13 C16 1.487(12) . ?
C13 Co2 2.055(8) . ?
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 . ?
C16 H16A 0.9600 4_565 ?
C16 H16B 0.9600 4_565 ?
C16 H16C 0.9600 4_565 ?
B1 B5 1.719(11) . ?
B1 B5 1.719(11) 4_565 ?
B1 Co1 2.066(8) 4_565 ?
B1 Co1 2.066(8) . ?
B1 H1 1.1000 . ?
B1 H1A 1.16(2) . ?
B2 B4 1.587(9) 4_565 ?
B2 B4 1.587(9) . ?
B2 B3 1.597(13) . ?
B2 Co2 1.971(9) . ?
B2 H2 1.1000 . ?
B3 B4 1.936(10) 4_565 ?
B3 B4 1.936(10) . ?
B3 Co1 2.137(8) 4_565 ?
B3 Co1 2.137(8) . ?
B3 H3 1.1000 . ?
B3 H3A 1.17(2) . ?
B4 B5 1.847(10) . ?
B4 Co2 2.068(7) . ?
B4 Co1 2.122(7) 4_565 ?
B4 H4 1.1000 . ?
B5 B5 1.817(14) 4_565 ?
B5 Co2 2.075(7) . ?
B5 Co1 2.135(6) 4_565 ?
B5 H5 1.1000 . ?
Co1 Co1 2.6973(17) 4_565 ?
Co1 H1A 1.73(5) . ?
Co1 H3A 1.55(4) . ?
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 1.8(7) . . . . ?
C6 C1 C2 C3 -172.8(7) . . . . ?
Co1 C1 C2 C3 61.3(5) . . . . ?
C5 C1 C2 C7 175.8(7) . . . . ?
C6 C1 C2 C7 1.2(12) . . . . ?
Co1 C1 C2 C7 -124.7(8) . . . . ?
C5 C1 C2 Co1 -59.5(4) . . . . ?
C6 C1 C2 Co1 125.9(7) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C7 C2 C3 C4 -175.0(7) . . . . ?
Co1 C2 C3 C4 59.5(5) . . . . ?
C1 C2 C3 C8 171.9(7) . . . . ?
C7 C2 C3 C8 -2.0(12) . . . . ?
Co1 C2 C3 C8 -127.4(7) . . . . ?
C1 C2 C3 Co1 -60.7(5) . . . . ?
C7 C2 C3 Co1 125.4(8) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C8 C3 C4 C5 -173.2(6) . . . . ?
Co1 C3 C4 C5 59.5(4) . . . . ?
C2 C3 C4 C9 177.4(6) . . . . ?
C8 C3 C4 C9 4.3(11) . . . . ?
Co1 C3 C4 C9 -123.1(7) . . . . ?
C2 C3 C4 Co1 -59.5(5) . . . . ?
C8 C3 C4 Co1 127.4(7) . . . . ?
C3 C4 C5 C1 1.2(7) . . . . ?
C9 C4 C5 C1 -176.3(6) . . . . ?
Co1 C4 C5 C1 61.8(4) . . . . ?
C3 C4 C5 C10 173.4(6) . . . . ?
C9 C4 C5 C10 -4.0(11) . . . . ?
Co1 C4 C5 C10 -125.9(7) . . . . ?
C3 C4 C5 Co1 -60.6(4) . . . . ?
C9 C4 C5 Co1 121.9(7) . . . . ?
C2 C1 C5 C4 -1.8(7) . . . . ?
C6 C1 C5 C4 172.8(7) . . . . ?
Co1 C1 C5 C4 -62.2(4) . . . . ?
C2 C1 C5 C10 -173.9(6) . . . . ?
C6 C1 C5 C10 0.8(11) . . . . ?
Co1 C1 C5 C10 125.8(7) . . . . ?
C2 C1 C5 Co1 60.3(5) . . . . ?
C6 C1 C5 Co1 -125.0(7) . . . . ?
C11 C11 C12 C13 0.5(6) 4_565 . . . ?
C14 C11 C12 C13 179.4(7) . . . . ?
Co2 C11 C12 C13 -59.4(5) . . . . ?
C11 C11 C12 C15 -177.9(6) 4_565 . . . ?
C14 C11 C12 C15 1.0(11) . . . . ?
Co2 C11 C12 C15 122.2(7) . . . . ?
C11 C11 C12 Co2 59.92(18) 4_565 . . . ?
C14 C11 C12 Co2 -121.2(6) . . . . ?
C11 C12 C13 C12 -0.8(9) . . . 4_565 ?
C15 C12 C13 C12 177.6(5) . . . 4_565 ?
Co2 C12 C13 C12 -61.2(5) . . . 4_565 ?
C11 C12 C13 C16 -177.2(9) . . . . ?
C15 C12 C13 C16 1.2(13) . . . . ?
Co2 C12 C13 C16 122.4(10) . . . . ?
C11 C12 C13 Co2 60.4(4) . . . . ?
C15 C12 C13 Co2 -121.2(7) . . . . ?
B4 B2 B3 B4 114.5(7) . . . 4_565 ?
Co2 B2 B3 B4 57.3(4) . . . 4_565 ?
B4 B2 B3 B4 -114.5(7) 4_565 . . . ?
Co2 B2 B3 B4 -57.3(4) . . . . ?
B4 B2 B3 Co1 -100.8(5) 4_565 . . 4_565 ?
B4 B2 B3 Co1 13.7(5) . . . 4_565 ?
Co2 B2 B3 Co1 -43.5(3) . . . 4_565 ?
B4 B2 B3 Co1 -13.7(5) 4_565 . . . ?
B4 B2 B3 Co1 100.8(5) . . . . ?
Co2 B2 B3 Co1 43.5(3) . . . . ?
B4 B2 B4 B5 -17.4(8) 4_565 . . . ?
B3 B2 B4 B5 -85.3(6) . . . . ?
Co2 B2 B4 B5 42.4(4) . . . . ?
B4 B2 B4 B3 67.9(6) 4_565 . . . ?
Co2 B2 B4 B3 127.7(5) . . . . ?
B4 B2 B4 Co2 -59.8(5) 4_565 . . . ?
B3 B2 B4 Co2 -127.7(5) . . . . ?
B4 B2 B4 Co1 54.0(7) 4_565 . . 4_565 ?
B3 B2 B4 Co1 -14.0(5) . . . 4_565 ?
Co2 B2 B4 Co1 113.8(4) . . . 4_565 ?
Co1 B1 B5 B5 125.3(4) 4_565 . . 4_565 ?
Co1 B1 B5 B5 52.9(2) . . . 4_565 ?
B5 B1 B5 B4 -87.7(5) 4_565 . . . ?
Co1 B1 B5 B4 37.5(4) 4_565 . . . ?
Co1 B1 B5 B4 -34.9(6) . . . . ?
B5 B1 B5 Co2 -14.5(6) 4_565 . . . ?
Co1 B1 B5 Co2 110.8(4) 4_565 . . . ?
Co1 B1 B5 Co2 38.4(6) . . . . ?
B5 B1 B5 Co1 -125.3(4) 4_565 . . 4_565 ?
Co1 B1 B5 Co1 -72.4(4) . . . 4_565 ?
B2 B4 B5 B1 70.3(7) . . . . ?
B3 B4 B5 B1 16.7(6) . . . . ?
Co2 B4 B5 B1 112.7(5) . . . . ?
Co1 B4 B5 B1 -37.5(4) 4_565 . . . ?
B2 B4 B5 B5 10.3(5) . . . 4_565 ?
B3 B4 B5 B5 -43.4(4) . . . 4_565 ?
Co2 B4 B5 B5 52.66(17) . . . 4_565 ?
Co1 B4 B5 B5 -97.55(17) 4_565 . . 4_565 ?
B2 B4 B5 Co2 -42.4(4) . . . . ?
B3 B4 B5 Co2 -96.1(4) . . . . ?
Co1 B4 B5 Co2 -150.2(3) 4_565 . . . ?
B2 B4 B5 Co1 107.8(5) . . . 4_565 ?
B3 B4 B5 Co1 54.2(3) . . . 4_565 ?
Co2 B4 B5 Co1 150.2(3) . . . 4_565 ?
