#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:28:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179846 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014246.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_7014246
loop_
_publ_author_name
'Schaefer, Carsten'
'Gleiter, Rolf'
'Rominger, Frank'
_publ_section_title
;
 A stepwise degradation of sterically hindered CpCo-cyclobutadiene
 complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4146
_journal_page_last               4151
_journal_paper_doi               10.1039/b412167h
_journal_year                    2004
_chemical_formula_sum            'C35 H63 Co N4 O7 Si2'
_chemical_formula_weight         767.00
_chemical_name_common            cs50
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.753(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8492(19)
_cell_length_b                   11.8567(11)
_cell_length_c                   21.220(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4756.2(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32511
_diffrn_reflns_theta_full        23.59
_diffrn_reflns_theta_max         23.59
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.9519
_exptl_absorpt_correction_T_min  0.8328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0830P)²+22.8830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2068
_reflns_number_gt                5281
_reflns_number_total             7095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412167h.txt
_cod_data_source_block           cs50
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014246
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'
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 0.27436(4) 0.85146(6) 0.82835(4) 0.0166(2) Uani 1 1 d . . .
Si1 Si 0.41792(9) 1.14100(15) 0.87943(9) 0.0328(4) Uani 1 1 d . . .
O1 O 0.3860(2) 1.0873(4) 0.8062(2) 0.0310(10) Uani 1 1 d . . .
O2 O 0.3820(2) 1.0793(3) 0.9300(2) 0.0310(10) Uani 1 1 d . . .
Si2 Si 0.05537(8) 0.81128(14) 0.76077(9) 0.0255(4) Uani 1 1 d . . .
O3 O 0.0730(2) 0.9046(4) 0.8193(2) 0.0309(10) Uani 1 1 d . . .
O4 O 0.1038(2) 0.8394(3) 0.7120(2) 0.0324(10) Uani 1 1 d . . .
C1 C 0.2695(3) 1.0106(4) 0.7946(3) 0.0186(12) Uani 1 1 d . . .
C2 C 0.2679(3) 1.0064(4) 0.8638(3) 0.0181(12) Uani 1 1 d . . .
C3 C 0.1965(3) 0.9554(4) 0.8406(3) 0.0176(12) Uani 1 1 d . . .
C4 C 0.1987(3) 0.9594(4) 0.7726(3) 0.0165(12) Uani 1 1 d . . .
C5 C 0.3163(3) 1.0705(5) 0.7604(3) 0.0257(13) Uani 1 1 d . . .
C6 C 0.3295(3) 1.0056(6) 0.7036(3) 0.0336(15) Uani 1 1 d . . .
H6A H 0.3637 1.0469 0.6873 0.050 Uiso 1 1 calc R . .
H6B H 0.2850 0.9974 0.6677 0.050 Uiso 1 1 calc R . .
H6C H 0.3485 0.9308 0.7190 0.050 Uiso 1 1 calc R . .
C7 C 0.2821(3) 1.1845(5) 0.7355(3) 0.0322(15) Uani 1 1 d . . .
H7A H 0.2732 1.2258 0.7722 0.048 Uiso 1 1 calc R . .
H7B H 0.2372 1.1722 0.7005 0.048 Uiso 1 1 calc R . .
H7C H 0.3140 1.2286 0.7177 0.048 Uiso 1 1 calc R . .
C8 C 0.5126(4) 1.1027(7) 0.9126(4) 0.054(2) Uani 1 1 d . . .
H8A H 0.5170 1.0215 0.9213 0.081 Uiso 1 1 calc R . .
H8B H 0.5342 1.1441 0.9538 0.081 Uiso 1 1 calc R . .
H8C H 0.5368 1.1224 0.8801 0.081 Uiso 1 1 calc R . .
C9 C 0.4116(4) 1.2990(6) 0.8781(4) 0.0468(19) Uani 1 1 d . . .
H9A H 0.4386 1.3297 0.8504 0.070 Uiso 1 1 calc R . .
H9B H 0.4309 1.3282 0.9233 0.070 Uiso 1 1 calc R . .
H9C H 0.3619 1.3216 0.8600 0.070 Uiso 1 1 calc R . .
C10 C 0.3088(3) 1.0697(5) 0.9264(3) 0.0240(13) Uani 1 1 d . . .
C11 C 0.3098(3) 1.0078(5) 0.9897(3) 0.0311(15) Uani 1 1 d . . .
H11A H 0.3282 0.9312 0.9888 0.047 Uiso 1 1 calc R . .
H11B H 0.2616 1.0038 0.9929 0.047 Uiso 1 1 calc R . .
H11C H 0.3402 1.0484 1.0280 0.047 Uiso 1 1 calc R . .
C12 C 0.2780(3) 1.1881(5) 0.9260(3) 0.0294(14) Uani 1 1 d . . .
H12A H 0.3078 1.2312 0.9636 0.044 Uiso 1 1 calc R . .
H12B H 0.2300 1.1824 0.9296 0.044 Uiso 1 1 calc R . .
H12C H 0.2763 1.2263 0.8846 0.044 Uiso 1 1 calc R . .
C13 C 0.1396(3) 0.9427(5) 0.7079(3) 0.0219(13) Uani 1 1 d . . .
C14 C 0.1639(4) 0.9296(6) 0.6470(3) 0.0357(16) Uani 1 1 d . . .
H14A H 0.1998 0.8700 0.6547 0.054 Uiso 1 1 calc R . .
H14B H 0.1843 1.0009 0.6380 0.054 Uiso 1 1 calc R . .
H14C H 0.1234 0.9094 0.6089 0.054 Uiso 1 1 calc R . .
C15 C 0.0906(3) 1.0445(5) 0.6985(3) 0.0362(16) Uani 1 1 d . . .
H15A H 0.0503 1.0341 0.6585 0.054 Uiso 1 1 calc R . .
H15B H 0.1166 1.1128 0.6939 0.054 Uiso 1 1 calc R . .
H15C H 0.0735 1.0521 0.7369 0.054 Uiso 1 1 calc R . .
C16 C 0.0763(4) 0.6636(5) 0.7868(4) 0.0417(17) Uani 1 1 d . . .
H16A H 0.1276 0.6549 0.8058 0.062 Uiso 1 1 calc R . .
H16B H 0.0592 0.6138 0.7483 0.062 Uiso 1 1 calc R . .
H16C H 0.0532 0.6435 0.8200 0.062 Uiso 1 1 calc R . .
C17 C -0.0404(3) 0.8297(6) 0.7177(4) 0.0438(18) Uani 1 1 d . . .
H17A H -0.0675 0.8100 0.7479 0.066 Uiso 1 1 calc R . .
H17B H -0.0547 0.7805 0.6788 0.066 Uiso 1 1 calc R . .
H17C H -0.0498 0.9085 0.7038 0.066 Uiso 1 1 calc R . .
C18 C 0.1362(3) 0.9370(5) 0.8700(3) 0.0215(13) Uani 1 1 d . . .
C19 C 0.1499(3) 0.8508(6) 0.9250(3) 0.0373(16) Uani 1 1 d . . .
H19A H 0.1137 0.8579 0.9476 0.056 Uiso 1 1 calc R . .
H19B H 0.1967 0.8639 0.9568 0.056 Uiso 1 1 calc R . .
H19C H 0.1480 0.7748 0.9064 0.056 Uiso 1 1 calc R . .
C20 C 0.1169(3) 1.0511(5) 0.8950(3) 0.0336(15) Uani 1 1 d . . .
H20A H 0.1170 1.1102 0.8627 0.050 Uiso 1 1 calc R . .
H20B H 0.1516 1.0695 0.9376 0.050 Uiso 1 1 calc R . .
H20C H 0.0697 1.0460 0.9005 0.050 Uiso 1 1 calc R . .
C31 C 0.2511(3) 0.7382(5) 0.7632(3) 0.0243(14) Uani 1 1 d . . .
N1 N 0.2427(3) 0.6637(4) 0.7276(3) 0.0315(12) Uani 1 1 d . . .
C32 C 0.2313(4) 0.5684(5) 0.6812(3) 0.0332(15) Uani 1 1 d . . .
C33 C 0.2024(6) 0.4717(6) 0.7112(4) 0.068(3) Uani 1 1 d . . .
H33A H 0.2367 0.4509 0.7536 0.102 Uiso 1 1 calc R . .
H33B H 0.1939 0.4069 0.6812 0.102 Uiso 1 1 calc R . .
H33C H 0.1579 0.4945 0.7184 0.102 Uiso 1 1 calc R . .
C34 C 0.3012(5) 0.5370(9) 0.6735(6) 0.096(4) Uani 1 1 d . . .
H34A H 0.3204 0.6014 0.6556 0.144 Uiso 1 1 calc R . .
H34B H 0.2951 0.4730 0.6431 0.144 Uiso 1 1 calc R . .
H34C H 0.3339 0.5162 0.7167 0.144 Uiso 1 1 calc R . .
C35 C 0.1801(6) 0.6039(7) 0.6165(4) 0.085(3) Uani 1 1 d . . .
H35A H 0.1350 0.6246 0.6231 0.127 Uiso 1 1 calc R . .
H35B H 0.1727 0.5414 0.5849 0.127 Uiso 1 1 calc R . .
H35C H 0.1993 0.6690 0.5992 0.127 Uiso 1 1 calc R . .
C36 C 0.2772(4) 0.7459(5) 0.8949(3) 0.0330(15) Uani 1 1 d . . .
N2 N 0.2824(4) 0.6738(5) 0.9320(3) 0.0501(17) Uani 1 1 d . . .
C37 C 0.2779(6) 0.5770(6) 0.9741(4) 0.071(3) Uani 1 1 d . . .
C38 C 0.2451(8) 0.6150(8) 1.0239(5) 0.103(5) Uani 1 1 d . . .
H38A H 0.2468 0.5539 1.0554 0.155 Uiso 1 1 calc R . .
H38B H 0.1957 0.6358 1.0019 0.155 Uiso 1 1 calc R . .
H38C H 0.2708 0.6806 1.0474 0.155 Uiso 1 1 calc R . .
C39 C 0.3492(8) 0.5290(11) 1.0015(7) 0.137(6) Uani 1 1 d . . .
H39A H 0.3666 0.5042 0.9653 0.206 Uiso 1 1 calc R . .
H39B H 0.3473 0.4643 1.0297 0.206 Uiso 1 1 calc R . .
H39C H 0.3811 0.5863 1.0278 0.206 Uiso 1 1 calc R . .
C40 C 0.2284(9) 0.4902(8) 0.9268(5) 0.127(6) Uani 1 1 d . . .
H40A H 0.2499 0.4662 0.8931 0.191 Uiso 1 1 calc R . .
H40B H 0.1825 0.5254 0.9053 0.191 Uiso 1 1 calc R . .
H40C H 0.2218 0.4245 0.9523 0.191 Uiso 1 1 calc R . .
C41 C 0.3707(3) 0.8311(5) 0.8391(3) 0.0264(14) Uani 1 1 d . . .
N3 N 0.4274(3) 0.8044(5) 0.8435(3) 0.0338(13) Uani 1 1 d . . .
C42 C 0.4973(4) 0.7560(6) 0.8506(4) 0.048(2) Uani 1 1 d . . .
C43 C 0.5350(4) 0.8348(8) 0.8163(4) 0.066(3) Uani 1 1 d . . .
H43A H 0.5091 0.8376 0.7689 0.099 Uiso 1 1 calc R . .
H43B H 0.5831 0.8073 0.8225 0.099 Uiso 1 1 calc R . .
H43C H 0.5370 0.9106 0.8352 0.099 Uiso 1 1 calc R . .
C44 C 0.5359(4) 0.7455(8) 0.9244(5) 0.068(3) Uani 1 1 d . . .
H44A H 0.5411 0.8204 0.9448 0.103 Uiso 1 1 calc R . .
H44B H 0.5828 0.7125 0.9308 0.103 Uiso 1 1 calc R . .
H44C H 0.5087 0.6969 0.9450 0.103 Uiso 1 1 calc R . .
C45 C 0.4831(5) 0.6430(10) 0.8153(8) 0.129(6) Uani 1 1 d . . .
H45A H 0.4526 0.5974 0.8339 0.194 Uiso 1 1 calc R . .
H45B H 0.5280 0.6034 0.8213 0.194 Uiso 1 1 calc R . .
H45C H 0.4596 0.6552 0.7680 0.194 Uiso 1 1 calc R . .
N4 N 0.2411(3) 1.2391(5) 0.5711(2) 0.0349(13) Uani 1 1 d . . .
O11 O 0.2105(3) 1.3335(4) 0.5663(3) 0.0639(16) Uani 1 1 d . . .
O12 O 0.2030(3) 1.1547(4) 0.5606(3) 0.0517(13) Uani 1 1 d . . .
O13 O 0.3043(3) 1.2298(7) 0.5859(3) 0.090(3) Uani 1 1 d . . .
C51 C 0.0229(8) 1.1609(13) 0.5153(8) 0.0756(12) Uiso 0.67 1 d P . .
C52 C -0.0021(7) 1.2051(11) 0.5719(6) 0.0756(12) Uiso 0.79 1 d P . .
C53 C 0.0407(5) 1.2952(9) 0.5891(5) 0.0756(12) Uiso 1 1 d . . .
C54 C 0.0282(5) 1.3713(9) 0.5218(5) 0.0756(12) Uiso 1 1 d . . .
C55 C 0.0181(7) 1.2456(12) 0.4655(7) 0.0756(12) Uiso 0.75 1 d P . .
C56 C 0.0364(9) 1.2047(14) 0.4365(8) 0.0756(12) Uiso 0.63 1 d P . .
C57 C -0.0141(6) 1.1355(10) 0.5317(6) 0.0756(12) Uiso 0.88 1 d P . .
C58 C -0.0059(9) 1.3364(14) 0.4677(8) 0.0756(12) Uiso 0.62 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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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
C41 Co1 C36 91.6(3) . . ?
C41 Co1 C31 90.6(2) . . ?
C36 Co1 C31 91.2(3) . . ?
C41 Co1 C2 104.6(2) . . ?
C36 Co1 C2 108.6(2) . . ?
C31 Co1 C2 154.3(2) . . ?
C41 Co1 C1 95.8(2) . . ?
C36 Co1 C1 151.9(2) . . ?
C31 Co1 C1 115.7(2) . . ?
C2 Co1 C1 43.2(2) . . ?
C41 Co1 C4 133.8(2) . . ?
C36 Co1 C4 134.4(2) . . ?
C31 Co1 C4 92.8(2) . . ?
C2 Co1 C4 61.7(2) . . ?
C1 Co1 C4 42.4(2) . . ?
C41 Co1 C3 147.4(2) . . ?
C36 Co1 C3 99.0(2) . . ?
C31 Co1 C3 119.7(2) . . ?
C2 Co1 C3 42.8(2) . . ?
C1 Co1 C3 61.7(2) . . ?
C4 Co1 C3 41.6(2) . . ?
O1 Si1 O2 109.4(2) . . ?
O1 Si1 C8 108.8(3) . . ?
O2 Si1 C8 103.7(3) . . ?
O1 Si1 C9 111.9(3) . . ?
O2 Si1 C9 114.6(3) . . ?
C8 Si1 C9 107.8(4) . . ?
C5 O1 Si1 135.7(4) . . ?
C10 O2 Si1 129.7(4) . . ?
O3 Si2 O4 108.2(2) . . ?
O3 Si2 C16 116.3(3) . . ?
O4 Si2 C16 105.0(3) . . ?
O3 Si2 C17 104.3(3) . . ?
O4 Si2 C17 112.0(3) . . ?
C16 Si2 C17 111.3(3) . . ?
C18 O3 Si2 133.9(4) . . ?
C13 O4 Si2 127.4(4) . . ?
C4 C1 C2 89.7(4) . . ?
C4 C1 C5 134.9(5) . . ?
C2 C1 C5 133.7(5) . . ?
C4 C1 Co1 70.3(3) . . ?
C2 C1 Co1 68.2(3) . . ?
C5 C1 Co1 129.8(4) . . ?
C1 C2 C3 89.5(4) . . ?
C1 C2 C10 132.9(5) . . ?
C3 C2 C10 133.7(5) . . ?
C1 C2 Co1 68.6(3) . . ?
C3 C2 Co1 70.4(3) . . ?
C10 C2 Co1 134.4(4) . . ?
C4 C3 C2 90.1(4) . . ?
C4 C3 C18 132.3(5) . . ?
C2 C3 C18 135.6(5) . . ?
C4 C3 Co1 69.1(3) . . ?
C2 C3 Co1 66.8(3) . . ?
C18 C3 Co1 132.9(4) . . ?
C3 C4 C1 90.7(4) . . ?
C3 C4 C13 129.9(5) . . ?
C1 C4 C13 137.7(5) . . ?
C3 C4 Co1 69.3(3) . . ?
C1 C4 Co1 67.2(3) . . ?
C13 C4 Co1 131.8(4) . . ?
O1 C5 C1 110.1(5) . . ?
O1 C5 C6 104.0(5) . . ?
C1 C5 C6 115.0(5) . . ?
O1 C5 C7 110.1(5) . . ?
C1 C5 C7 107.9(5) . . ?
C6 C5 C7 109.7(5) . . ?
O2 C10 C11 104.5(5) . . ?
O2 C10 C2 110.2(4) . . ?
C11 C10 C2 113.0(5) . . ?
O2 C10 C12 108.9(5) . . ?
C11 C10 C12 110.2(5) . . ?
C2 C10 C12 109.9(5) . . ?
O4 C13 C14 104.9(5) . . ?
O4 C13 C4 108.4(4) . . ?
C14 C13 C4 115.1(5) . . ?
O4 C13 C15 112.1(5) . . ?
C14 C13 C15 108.9(5) . . ?
C4 C13 C15 107.4(5) . . ?
O3 C18 C19 108.0(5) . . ?
O3 C18 C3 110.4(4) . . ?
C19 C18 C3 115.7(5) . . ?
O3 C18 C20 103.9(4) . . ?
C19 C18 C20 109.4(5) . . ?
C3 C18 C20 108.8(5) . . ?
N1 C31 Co1 173.1(5) . . ?
C31 N1 C32 179.4(7) . . ?
N1 C32 C34 107.8(6) . . ?
N1 C32 C35 108.7(5) . . ?
C34 C32 C35 111.3(8) . . ?
N1 C32 C33 107.6(5) . . ?
C34 C32 C33 110.0(7) . . ?
C35 C32 C33 111.3(7) . . ?
N2 C36 Co1 172.6(5) . . ?
C36 N2 C37 171.3(9) . . ?
C39 C37 C38 114.8(10) . . ?
C39 C37 N2 108.2(9) . . ?
C38 C37 N2 108.6(6) . . ?
C39 C37 C40 109.9(10) . . ?
C38 C37 C40 109.5(11) . . ?
N2 C37 C40 105.4(7) . . ?
N3 C41 Co1 171.2(5) . . ?
C41 N3 C42 172.8(7) . . ?
N3 C42 C43 107.4(6) . . ?
N3 C42 C45 105.4(6) . . ?
C43 C42 C45 110.6(8) . . ?
N3 C42 C44 107.6(6) . . ?
C43 C42 C44 112.1(6) . . ?
C45 C42 C44 113.2(9) . . ?
O13 N4 O12 120.4(7) . . ?
O13 N4 O11 122.8(7) . . ?
O12 N4 O11 116.8(6) . . ?
C57 C51 C55 127.1(18) . . ?
C57 C51 C52 49.4(11) . . ?
C55 C51 C52 112.0(13) . . ?
C57 C51 C56 139.6(17) . . ?
C55 C51 C56 30.1(8) . . ?
C52 C51 C56 142.0(13) . . ?
C57 C52 C53 137.6(14) . . ?
C57 C52 C51 38.7(8) . . ?
C53 C52 C51 99.1(11) . . ?
C52 C53 C54 106.5(9) . . ?
C58 C54 C53 121.9(12) . . ?
C58 C54 C55 37.7(9) . . ?
C53 C54 C55 94.3(7) . . ?
C56 C55 C58 137(2) . . ?
C56 C55 C51 99.7(18) . . ?
C58 C55 C51 122.9(16) . . ?
C56 C55 C54 146.9(17) . . ?
C58 C55 C54 38.8(10) . . ?
C51 C55 C54 96.7(10) . . ?
C55 C56 C51 50.2(13) . . ?
C55 C56 C58 23.9(12) . . ?
C51 C56 C58 74.1(9) . . ?
C51 C57 C52 91.9(16) . . ?
C55 C58 C54 103.4(16) . . ?
C55 C58 C56 18.7(9) . . ?
C54 C58 C56 114.5(13) . . ?
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 C41 1.871(6) . ?
Co1 C36 1.876(7) . ?
Co1 C31 1.881(6) . ?
Co1 C2 2.004(5) . ?
Co1 C1 2.009(5) . ?
Co1 C4 2.052(5) . ?
Co1 C3 2.054(5) . ?
Si1 O1 1.619(5) . ?
Si1 O2 1.632(5) . ?
Si1 C8 1.852(7) . ?
Si1 C9 1.877(7) . ?
O1 C5 1.442(7) . ?
O2 C10 1.436(7) . ?
Si2 O3 1.620(4) . ?
Si2 O4 1.648(4) . ?
Si2 C16 1.845(6) . ?
Si2 C17 1.855(6) . ?
O3 C18 1.433(7) . ?
O4 C13 1.431(7) . ?
C1 C4 1.471(8) . ?
C1 C2 1.479(7) . ?
C1 C5 1.518(8) . ?
C2 C3 1.480(8) . ?
C2 C10 1.526(8) . ?
C3 C4 1.459(7) . ?
C3 C18 1.526(7) . ?
C4 C13 1.522(8) . ?
C5 C6 1.520(8) . ?
C5 C7 1.533(8) . ?
C10 C11 1.526(8) . ?
C10 C12 1.530(8) . ?
C13 C14 1.519(8) . ?
C13 C15 1.525(8) . ?
C18 C19 1.513(8) . ?
C18 C20 1.543(8) . ?
C31 N1 1.141(7) . ?
N1 C32 1.469(8) . ?
C32 C34 1.493(11) . ?
C32 C35 1.497(10) . ?
C32 C33 1.507(10) . ?
C36 N2 1.145(8) . ?
N2 C37 1.474(9) . ?
C37 C39 1.470(16) . ?
C37 C38 1.470(12) . ?
C37 C40 1.559(15) . ?
C41 N3 1.145(7) . ?
N3 C42 1.467(8) . ?
C42 C43 1.514(11) . ?
C42 C45 1.519(12) . ?
C42 C44 1.523(11) . ?
N4 O13 1.201(7) . ?
N4 O12 1.233(7) . ?
N4 O11 1.263(7) . ?
C51 C57 0.953(16) . ?
C51 C55 1.44(2) . ?
C51 C52 1.52(2) . ?
C51 C56 1.85(2) . ?
C52 C57 1.158(15) . ?
C52 C53 1.344(15) . ?
C53 C54 1.643(14) . ?
C54 C58 1.213(17) . ?
C54 C55 1.882(18) . ?
C55 C56 0.939(18) . ?
C55 C58 1.184(19) . ?
C56 C58 1.98(2) . ?
