#------------------------------------------------------------------------------
#$Date: 2021-09-28 01:57:05 +0300 (Tue, 28 Sep 2021) $
#$Revision: 269331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708440.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_7708440
loop_
_publ_author_name
'Werner, Simon'
'Vollgraff, Tobias'
'Sundermeyer, Jörg'
_publ_section_title
;
 Rylene- and diaza-rylene-derived cobalt clusters for solid-state
 pyrolysis towards undoped and N-doped carbon nanoparticles
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02276H
_journal_year                    2021
_chemical_formula_moiety         'C68 H44 Co8 N2 O24 Si4, 2(C H2 Cl2)'
_chemical_formula_sum            'C70 H48 Cl4 Co8 N2 O24 Si4'
_chemical_formula_weight         2026.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                101.762(19)
_cell_angle_beta                 99.807(18)
_cell_angle_gamma                94.55(3)
_cell_formula_units_Z            1
_cell_length_a                   8.276(7)
_cell_length_b                   14.505(12)
_cell_length_c                   17.743(14)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0949
_cell_measurement_theta_min      2.3913
_cell_volume                     2040(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v3.0.26'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics
'DIAMOND 4 (H. Putz, K. Brandenburg, Crystal Impact GbR, Kreuzherrenstr. 102, 53227 Bonn, Germany)'
_computing_publication_material
; 
'WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)'
'enCIFer (F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler, J. Appl. Cryst. 2004, 37, 335-338.)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44042
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.253
_diffrn_reflns_theta_min         2.389
_diffrn_source                   'I\mS Microfocus Source'
_exptl_absorpt_coefficient_mu    1.847
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.081
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         7323
_refine_ls_number_restraints     490
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0471P)²+5.4523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5673
_reflns_number_total             7323
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02276h2.cif
_cod_data_source_block           swp60_0m_a
_cod_database_code               7708440
_shelx_shelxl_version_number     2018/3
_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   0.516
_shelx_estimated_absorpt_t_max   0.865
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Co1 Co 0.44837(7) 0.19291(4) 0.24090(3) 0.01658(15) Uani 1 1 d . . . . .
C1 C 0.2809(5) 0.5342(3) 0.2703(2) 0.0101(7) Uani 1 1 d . U . . .
N1 N 0.3048(4) 0.4466(2) 0.23370(19) 0.0099(7) Uani 1 1 d . U . . .
O1 O 0.4277(6) 0.1496(4) 0.3940(3) 0.0687(15) Uani 1 1 d . . . . .
Si1 Si 0.02873(15) 0.09688(8) 0.16931(7) 0.0147(3) Uani 1 1 d . . . . .
Co2 Co 0.33237(7) 0.23315(4) 0.11538(3) 0.01352(15) Uani 1 1 d . U . . .
C2 C 0.1979(5) 0.5512(3) 0.3344(2) 0.0106(6) Uani 1 1 d . U . . .
O2 O 0.7466(4) 0.3327(3) 0.2851(2) 0.0438(10) Uani 1 1 d . . . . .
Si2 Si 0.55078(15) 0.79935(8) 0.33928(7) 0.0176(3) Uani 1 1 d . . . . .
Co4 Co 0.24259(7) 0.69231(4) 0.17139(3) 0.01533(15) Uani 1 1 d . . . . .
C4 C 0.0955(5) 0.6565(3) 0.4360(2) 0.0144(8) Uani 1 1 d . U . . .
H4 H 0.077434 0.718887 0.459381 0.017 Uiso 1 1 calc R U . . .
O4 O 0.3580(4) 0.0648(3) -0.0059(2) 0.0384(9) Uani 1 1 d . U . . .
Co3 Co 0.50362(7) 0.62138(4) 0.17013(3) 0.01453(15) Uani 1 1 d . . . . .
C3 C 0.1684(5) 0.6432(3) 0.3715(2) 0.0134(7) Uani 1 1 d . U . . .
H3 H 0.199759 0.696289 0.351229 0.016 Uiso 1 1 calc R U . . .
O3 O 0.5301(5) 0.0075(3) 0.1630(2) 0.0455(11) Uani 1 1 d . . . . .
O8 O 0.3471(4) 0.4688(2) 0.03357(18) 0.0263(8) Uani 1 1 d . . . . .
C8 C 0.0552(5) 0.3153(3) 0.4228(2) 0.0104(7) Uani 1 1 d . U . . .
H8 H 0.025899 0.261517 0.442667 0.013 Uiso 1 1 calc R U . . .
O7 O 0.7650(4) 0.5332(2) 0.2527(2) 0.0346(9) Uani 1 1 d . . . . .
C7 C 0.0247(5) 0.4074(3) 0.4622(2) 0.0091(6) Uani 1 1 d . U . . .
O6 O 0.0660(4) 0.3152(3) 0.0307(2) 0.0324(8) Uani 1 1 d . . . . .
C6 C 0.0702(5) 0.4862(3) 0.4319(2) 0.0083(7) Uani 1 1 d . U . . .
O5 O 0.6219(4) 0.3592(2) 0.1053(2) 0.0293(8) Uani 1 1 d . . . . .
C5 C -0.0459(5) 0.4200(3) 0.5308(2) 0.0094(7) Uani 1 1 d . U . . .
O9 O 0.7160(4) 0.7493(3) 0.1068(2) 0.0349(9) Uani 1 1 d . . . . .
C9 C 0.1246(5) 0.3032(3) 0.3581(2) 0.0108(7) Uani 1 1 d . U . . .
H9 H 0.141503 0.241153 0.333331 0.013 Uiso 1 1 calc R U . . .
O10 O -0.0232(4) 0.5378(3) 0.0892(2) 0.0387(9) Uani 1 1 d . . . . .
C10 C 0.1724(5) 0.3809(3) 0.3265(2) 0.0100(6) Uani 1 1 d . U . . .
O11 O 0.3310(4) 0.8005(2) 0.0574(2) 0.0324(8) Uani 1 1 d . . . . .
C11 C 0.1449(5) 0.4729(3) 0.3637(2) 0.0097(6) Uani 1 1 d . U . . .
O12 O 0.0540(6) 0.8273(4) 0.2543(2) 0.0693(16) Uani 1 1 d . . . . .
C12 C 0.2497(5) 0.3724(3) 0.2605(2) 0.0100(7) Uani 1 1 d . U . . .
C13 C 0.3477(5) 0.6137(3) 0.2406(2) 0.0116(7) Uani 1 1 d . U . . .
C14 C 0.4305(5) 0.7010(3) 0.2606(2) 0.0128(8) Uani 1 1 d . U . . .
C15 C 0.6637(6) 0.5661(3) 0.2194(3) 0.0220(10) Uani 1 1 d . U . . .
C17 C 0.6323(6) 0.7015(3) 0.1313(3) 0.0234(11) Uani 1 1 d . U . . .
C16 C 0.4119(5) 0.5267(3) 0.0863(3) 0.0187(10) Uani 1 1 d . U . . .
C18 C 0.0799(6) 0.5976(3) 0.1170(3) 0.0250(11) Uani 1 1 d . U . . .
C19 C 0.2957(6) 0.7597(3) 0.1018(3) 0.0205(10) Uani 1 1 d . U . . .
C20 C 0.1257(7) 0.7738(4) 0.2220(3) 0.0339(12) Uani 1 1 d . U . . .
C27 C 0.2785(5) 0.2783(3) 0.2186(2) 0.0107(7) Uani 1 1 d . U . . .
C28 C 0.2129(5) 0.1870(3) 0.1919(2) 0.0121(8) Uani 1 1 d . U . . .
C29 C 0.6340(6) 0.2781(3) 0.2683(3) 0.0267(11) Uani 1 1 d . U . . .
C30 C 0.4346(7) 0.1679(4) 0.3343(3) 0.0353(13) Uani 1 1 d . U . . .
C31 C 0.5013(6) 0.0793(3) 0.1942(3) 0.0270(11) Uani 1 1 d . U . . .
C32 C 0.3476(6) 0.1288(3) 0.0415(3) 0.0228(10) Uani 1 1 d . U . . .
C33 C 0.5090(6) 0.3123(3) 0.1095(3) 0.0194(10) Uani 1 1 d . U . . .
C34 C 0.1714(6) 0.2831(3) 0.0619(3) 0.0194(10) Uani 1 1 d . U . . .
C35 C -0.0333(6) 0.0729(3) 0.2610(3) 0.0266(11) Uani 1 1 d . U . . .
H35A H -0.118274 0.018086 0.247321 0.040 Uiso 1 1 calc R U . . .
H35B H -0.077354 0.128586 0.287790 0.040 Uiso 1 1 calc R U . . .
H35C H 0.063228 0.059586 0.295650 0.040 Uiso 1 1 calc R U . . .
C36 C 0.0782(6) -0.0174(3) 0.1133(3) 0.0226(10) Uani 1 1 d . U . . .
H36A H -0.014159 -0.066821 0.106656 0.034 Uiso 1 1 calc R U . . .
H36B H 0.178132 -0.035571 0.142036 0.034 Uiso 1 1 calc R U . . .
H36C H 0.096539 -0.009758 0.061631 0.034 Uiso 1 1 calc R U . . .
C37 C -0.1392(6) 0.1453(3) 0.1109(3) 0.0239(11) Uani 1 1 d . U . . .
H37A H -0.243781 0.105286 0.104719 0.036 Uiso 1 1 calc R U . . .
H37B H -0.113377 0.146155 0.059144 0.036 Uiso 1 1 calc R U . . .
H37C H -0.148828 0.210012 0.138110 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6429(18) 0.7425(9) 0.4179(8) 0.034(3) Uani 0.439(8) 1 d . U P A 1
H22A H 0.718449 0.789845 0.458659 0.052 Uiso 0.439(8) 1 calc R U P A 1
H22B H 0.704016 0.691680 0.395967 0.052 Uiso 0.439(8) 1 calc R U P A 1
H22C H 0.555158 0.715945 0.440751 0.052 Uiso 0.439(8) 1 calc R U P A 1
C23 C 0.7170(18) 0.8544(10) 0.2988(8) 0.042(3) Uani 0.439(8) 1 d . U P A 1
H23A H 0.786612 0.903802 0.340264 0.063 Uiso 0.439(8) 1 calc R U P A 1
H23B H 0.667774 0.882713 0.255997 0.063 Uiso 0.439(8) 1 calc R U P A 1
H23C H 0.784446 0.805891 0.278920 0.063 Uiso 0.439(8) 1 calc R U P A 1
C25 C 0.4181(16) 0.8880(9) 0.3751(9) 0.034(3) Uani 0.439(8) 1 d . U P A 1
H25A H 0.485660 0.939980 0.414801 0.052 Uiso 0.439(8) 1 calc R U P A 1
H25B H 0.334236 0.858183 0.398277 0.052 Uiso 0.439(8) 1 calc R U P A 1
H25C H 0.363852 0.912929 0.331196 0.052 Uiso 0.439(8) 1 calc R U P A 1
C21 C 0.7242(14) 0.7543(8) 0.3961(6) 0.040(2) Uani 0.561(8) 1 d . U P A 2
H21A H 0.777644 0.804057 0.441641 0.060 Uiso 0.561(8) 1 calc R U P A 2
H21B H 0.804617 0.735987 0.362770 0.060 Uiso 0.561(8) 1 calc R U P A 2
H21C H 0.682087 0.698980 0.413809 0.060 Uiso 0.561(8) 1 calc R U P A 2
C24 C 0.6300(14) 0.8926(7) 0.2924(6) 0.036(2) Uani 0.561(8) 1 d . U P A 2
H24A H 0.688297 0.946705 0.333093 0.054 Uiso 0.561(8) 1 calc R U P A 2
H24B H 0.537368 0.913323 0.260331 0.054 Uiso 0.561(8) 1 calc R U P A 2
H24C H 0.706197 0.866838 0.259097 0.054 Uiso 0.561(8) 1 calc R U P A 2
C26 C 0.4248(13) 0.8580(8) 0.4105(7) 0.036(2) Uani 0.561(8) 1 d . U P A 2
H26A H 0.490740 0.914531 0.445450 0.054 Uiso 0.561(8) 1 calc R U P A 2
H26B H 0.392786 0.813536 0.441704 0.054 Uiso 0.561(8) 1 calc R U P A 2
H26C H 0.325419 0.876442 0.381465 0.054 Uiso 0.561(8) 1 calc R U P A 2
Cl1 Cl 0.5849(4) 0.4819(3) 0.4191(2) 0.0404(8) Uani 0.5 1 d D U P B -1
Cl2 Cl 0.4498(6) 0.5549(4) 0.5539(4) 0.1018(17) Uani 0.5 1 d D U P B -1
C39 C 0.4949(17) 0.4499(8) 0.4958(7) 0.054(3) Uani 0.5 1 d D U P B -1
H39A H 0.392578 0.405702 0.473629 0.065 Uiso 0.5 1 calc R U P B -1
H39B H 0.572820 0.418209 0.527927 0.065 Uiso 0.5 1 calc R U P B -1
C38 C 0.0624(14) -0.0095(8) 0.4580(7) 0.0455(9) Uani 0.5 1 d D U P C -1
H38A H 0.157583 0.028984 0.448108 0.055 Uiso 0.5 1 calc R U P C -1
H38B H 0.014856 -0.056261 0.408629 0.055 Uiso 0.5 1 calc R U P C -1
Cl3 Cl -0.0823(6) 0.0634(5) 0.4801(4) 0.0455(9) Uani 0.5 1 d D . P C -1
Cl4 Cl 0.1348(6) -0.0709(5) 0.5292(4) 0.0455(9) Uani 0.5 1 d D . P C -1
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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 '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
C30 Co1 C31 98.4(2) . . ?
C30 Co1 C29 100.0(2) . . ?
C31 Co1 C29 108.6(2) . . ?
C30 Co1 C28 102.2(2) . . ?
C31 Co1 C28 102.23(19) . . ?
C29 Co1 C28 138.5(2) . . ?
C30 Co1 C27 106.9(2) . . ?
C31 Co1 C27 137.36(19) . . ?
C29 Co1 C27 100.2(2) . . ?
C28 Co1 C27 39.68(16) . . ?
C30 Co1 Co2 153.37(17) . . ?
C31 Co1 Co2 93.84(17) . . ?
C29 Co1 Co2 98.27(17) . . ?
C28 Co1 Co2 51.86(12) . . ?
C27 Co1 Co2 50.51(11) . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 C13 116.4(3) . . ?
C2 C1 C13 120.4(3) . . ?
C12 N1 C1 118.1(3) . . ?
C28 Si1 C37 106.3(2) . . ?
C28 Si1 C36 109.4(2) . . ?
C37 Si1 C36 111.6(2) . . ?
C28 Si1 C35 111.6(2) . . ?
C37 Si1 C35 110.8(2) . . ?
C36 Si1 C35 107.1(2) . . ?
C34 Co2 C33 99.4(2) . . ?
C34 Co2 C32 100.0(2) . . ?
C33 Co2 C32 101.4(2) . . ?
C34 Co2 C27 96.17(19) . . ?
C33 Co2 C27 106.44(18) . . ?
C32 Co2 C27 145.0(2) . . ?
C34 Co2 C28 100.50(19) . . ?
C33 Co2 C28 142.40(18) . . ?
C32 Co2 C28 106.2(2) . . ?
C27 Co2 C28 39.86(17) . . ?
C34 Co2 Co1 147.07(14) . . ?
C33 Co2 Co1 97.55(15) . . ?
C32 Co2 Co1 104.12(17) . . ?
C27 Co2 Co1 51.78(13) . . ?
C28 Co2 Co1 51.30(13) . . ?
C11 C2 C1 118.2(3) . . ?
C11 C2 C3 118.6(4) . . ?
C1 C2 C3 123.2(4) . . ?
C25 Si2 C22 111.4(6) . . ?
C25 Si2 C23 110.7(6) . . ?
C22 Si2 C23 109.6(7) . . ?
C21 Si2 C24 110.4(5) . . ?
C25 Si2 C14 111.5(4) . . ?
C22 Si2 C14 105.5(4) . . ?
C21 Si2 C14 109.9(3) . . ?
C23 Si2 C14 108.0(4) . . ?
C24 Si2 C14 108.2(3) . . ?
C21 Si2 C26 107.8(5) . . ?
C24 Si2 C26 106.7(5) . . ?
C14 Si2 C26 113.8(3) . . ?
C20 Co4 C19 98.9(2) . . ?
C20 Co4 C18 101.2(2) . . ?
C19 Co4 C18 106.7(2) . . ?
C20 Co4 C13 111.1(2) . . ?
C19 Co4 C13 139.15(19) . . ?
C18 Co4 C13 94.3(2) . . ?
C20 Co4 C14 97.3(2) . . ?
C19 Co4 C14 111.86(19) . . ?
C18 Co4 C14 133.7(2) . . ?
C13 Co4 C14 39.36(17) . . ?
C20 Co4 Co3 148.38(17) . . ?
C19 Co4 Co3 89.46(15) . . ?
C18 Co4 Co3 105.50(16) . . ?
C13 Co4 Co3 50.73(12) . . ?
C14 Co4 Co3 51.68(12) . . ?
C3 C4 C5 122.1(4) . 2_566 ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 2_566 . ?
C15 Co3 C16 101.6(2) . . ?
C15 Co3 C17 98.8(2) . . ?
C16 Co3 C17 104.9(2) . . ?
C15 Co3 C13 97.6(2) . . ?
C16 Co3 C13 101.78(19) . . ?
C17 Co3 C13 144.99(19) . . ?
C15 Co3 C14 101.31(19) . . ?
C16 Co3 C14 137.38(18) . . ?
C17 Co3 C14 106.45(19) . . ?
C13 Co3 C14 39.69(17) . . ?
C15 Co3 Co4 148.52(15) . . ?
C16 Co3 Co4 92.65(14) . . ?
C17 Co3 Co4 104.47(16) . . ?
C13 Co3 Co4 51.70(13) . . ?
C14 Co3 Co4 51.91(12) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C6 C7 C5 120.3(3) . . ?
C6 C7 C8 118.1(4) . . ?
C5 C7 C8 121.6(4) . . ?
C7 C6 C5 120.9(4) . 2_566 ?
C7 C6 C11 119.8(3) . . ?
C5 C6 C11 119.2(4) 2_566 . ?
C4 C5 C7 123.1(3) 2_566 . ?
C4 C5 C6 118.1(4) 2_566 2_566 ?
C7 C5 C6 118.8(4) . 2_566 ?
C8 C9 C10 121.5(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C12 C10 C9 123.7(4) . . ?
C12 C10 C11 117.8(4) . . ?
C9 C10 C11 118.5(4) . . ?
C2 C11 C10 118.9(4) . . ?
C2 C11 C6 120.8(3) . . ?
C10 C11 C6 120.3(4) . . ?
N1 C12 C10 123.7(3) . . ?
N1 C12 C27 116.1(4) . . ?
C10 C12 C27 120.2(4) . . ?
C14 C13 C1 145.1(4) . . ?
C14 C13 Co3 71.6(2) . . ?
C1 C13 Co3 131.8(3) . . ?
C14 C13 Co4 70.9(3) . . ?
C1 C13 Co4 132.3(3) . . ?
Co3 C13 Co4 77.57(16) . . ?
C13 C14 Si2 148.2(3) . . ?
C13 C14 Co3 68.7(2) . . ?
Si2 C14 Co3 129.2(2) . . ?
C13 C14 Co4 69.7(2) . . ?
Si2 C14 Co4 134.8(2) . . ?
Co3 C14 Co4 76.41(15) . . ?
O7 C15 Co3 177.7(4) . . ?
O9 C17 Co3 177.8(4) . . ?
O8 C16 Co3 176.7(4) . . ?
O10 C18 Co4 174.3(4) . . ?
O11 C19 Co4 178.5(4) . . ?
O12 C20 Co4 178.5(6) . . ?
C28 C27 C12 144.4(4) . . ?
C28 C27 Co2 71.8(2) . . ?
C12 C27 Co2 132.6(3) . . ?
C28 C27 Co1 69.9(2) . . ?
C12 C27 Co1 132.8(3) . . ?
Co2 C27 Co1 77.70(14) . . ?
C27 C28 Si1 148.6(3) . . ?
C27 C28 Co1 70.4(2) . . ?
Si1 C28 Co1 135.3(2) . . ?
C27 C28 Co2 68.3(2) . . ?
Si1 C28 Co2 127.3(2) . . ?
Co1 C28 Co2 76.84(15) . . ?
O2 C29 Co1 178.2(4) . . ?
O1 C30 Co1 178.2(5) . . ?
O3 C31 Co1 177.8(5) . . ?
O4 C32 Co2 178.4(5) . . ?
O5 C33 Co2 177.8(4) . . ?
O6 C34 Co2 177.0(4) . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl2 C39 Cl1 107.5(7) . . ?
Cl2 C39 H39A 110.2 . . ?
Cl1 C39 H39A 110.2 . . ?
Cl2 C39 H39B 110.2 . . ?
Cl1 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
Cl3 C38 Cl4 115.6(7) . . ?
Cl3 C38 H38A 108.4 . . ?
Cl4 C38 H38A 108.4 . . ?
Cl3 C38 H38B 108.4 . . ?
Cl4 C38 H38B 108.4 . . ?
H38A C38 H38B 107.4 . . ?
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 C30 1.786(6) . ?
Co1 C31 1.810(5) . ?
Co1 C29 1.823(5) . ?
Co1 C28 1.982(4) . ?
Co1 C27 1.988(4) . ?
Co1 Co2 2.4724(18) . ?
C1 N1 1.350(5) . ?
C1 C2 1.417(6) . ?
C1 C13 1.468(6) . ?
N1 C12 1.342(5) . ?
O1 C30 1.154(7) . ?
Si1 C28 1.859(4) . ?
Si1 C37 1.860(5) . ?
Si1 C36 1.865(4) . ?
Si1 C35 1.875(5) . ?
Co2 C34 1.789(5) . ?
Co2 C33 1.817(5) . ?
Co2 C32 1.817(4) . ?
Co2 C27 1.953(4) . ?
Co2 C28 1.997(4) . ?
C2 C11 1.410(6) . ?
C2 C3 1.423(5) . ?
O2 C29 1.129(6) . ?
Si2 C25 1.841(12) . ?
Si2 C22 1.847(13) . ?
Si2 C21 1.851(10) . ?
Si2 C23 1.855(14) . ?
Si2 C24 1.858(10) . ?
Si2 C14 1.861(4) . ?
Si2 C26 1.887(10) . ?
Co4 C20 1.784(5) . ?
Co4 C19 1.812(5) . ?
Co4 C18 1.832(5) . ?
Co4 C13 1.983(4) . ?
Co4 C14 1.998(4) . ?
Co4 Co3 2.4669(19) . ?
C4 C3 1.369(6) . ?
C4 C5 1.422(6) 2_566 ?
C4 H4 0.9500 . ?
O4 C32 1.139(5) . ?
Co3 C15 1.795(5) . ?
Co3 C16 1.815(5) . ?
Co3 C17 1.827(5) . ?
Co3 C13 1.956(4) . ?
Co3 C14 1.991(4) . ?
C3 H3 0.9500 . ?
O3 C31 1.140(6) . ?
O8 C16 1.142(5) . ?
C8 C9 1.356(6) . ?
C8 C7 1.439(5) . ?
C8 H8 0.9500 . ?
O7 C15 1.136(6) . ?
C7 C6 1.409(6) . ?
C7 C5 1.424(5) . ?
O6 C34 1.135(5) . ?
C6 C5 1.431(5) 2_566 ?
C6 C11 1.437(5) . ?
O5 C33 1.133(5) . ?
O9 C17 1.140(6) . ?
C9 C10 1.415(6) . ?
C9 H9 0.9500 . ?
O10 C18 1.135(6) . ?
C10 C12 1.415(6) . ?
C10 C11 1.417(5) . ?
O11 C19 1.140(6) . ?
O12 C20 1.136(6) . ?
C12 C27 1.474(5) . ?
C13 C14 1.340(6) . ?
C27 C28 1.347(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl1 C39 1.782(12) . ?
Cl2 C39 1.762(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38 Cl3 1.702(10) . ?
C38 Cl4 1.742(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
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
C2 C1 N1 C12 -1.2(6) . . . . ?
C13 C1 N1 C12 178.1(3) . . . . ?
N1 C1 C2 C11 3.1(6) . . . . ?
C13 C1 C2 C11 -176.2(4) . . . . ?
N1 C1 C2 C3 -178.1(4) . . . . ?
C13 C1 C2 C3 2.5(6) . . . . ?
C5 C4 C3 C2 0.0(6) 2_566 . . . ?
C11 C2 C3 C4 2.3(6) . . . . ?
C1 C2 C3 C4 -176.4(4) . . . . ?
C9 C8 C7 C6 -0.4(6) . . . . ?
C9 C8 C7 C5 -179.0(4) . . . . ?
C5 C7 C6 C5 -0.3(6) . . . 2_566 ?
C8 C7 C6 C5 -178.9(4) . . . 2_566 ?
C5 C7 C6 C11 178.6(3) . . . . ?
C8 C7 C6 C11 -0.1(5) . . . . ?
C6 C7 C5 C4 179.5(4) . . . 2_566 ?
C8 C7 C5 C4 -1.9(6) . . . 2_566 ?
C6 C7 C5 C6 0.3(6) . . . 2_566 ?
C8 C7 C5 C6 178.9(4) . . . 2_566 ?
C7 C8 C9 C10 0.8(6) . . . . ?
C8 C9 C10 C12 178.1(4) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C1 C2 C11 C10 -1.8(6) . . . . ?
C3 C2 C11 C10 179.4(4) . . . . ?
C1 C2 C11 C6 175.7(4) . . . . ?
C3 C2 C11 C6 -3.1(6) . . . . ?
C12 C10 C11 C2 -1.2(6) . . . . ?
C9 C10 C11 C2 177.6(4) . . . . ?
C12 C10 C11 C6 -178.6(3) . . . . ?
C9 C10 C11 C6 0.1(6) . . . . ?
C7 C6 C11 C2 -177.2(4) . . . . ?
C5 C6 C11 C2 1.6(6) 2_566 . . . ?
C7 C6 C11 C10 0.2(6) . . . . ?
C5 C6 C11 C10 179.1(4) 2_566 . . . ?
C1 N1 C12 C10 -2.0(6) . . . . ?
C1 N1 C12 C27 179.9(3) . . . . ?
C9 C10 C12 N1 -175.5(4) . . . . ?
C11 C10 C12 N1 3.2(6) . . . . ?
C9 C10 C12 C27 2.5(6) . . . . ?
C11 C10 C12 C27 -178.8(3) . . . . ?
N1 C1 C13 C14 -136.5(6) . . . . ?
C2 C1 C13 C14 42.9(8) . . . . ?
N1 C1 C13 Co3 -13.6(6) . . . . ?
C2 C1 C13 Co3 165.8(3) . . . . ?
N1 C1 C13 Co4 101.4(4) . . . . ?
C2 C1 C13 Co4 -79.2(5) . . . . ?
C1 C13 C14 Si2 7.5(11) . . . . ?
Co3 C13 C14 Si2 -131.2(6) . . . . ?
Co4 C13 C14 Si2 146.0(6) . . . . ?
C1 C13 C14 Co3 138.7(6) . . . . ?
Co4 C13 C14 Co3 -82.82(14) . . . . ?
C1 C13 C14 Co4 -138.4(6) . . . . ?
Co3 C13 C14 Co4 82.82(14) . . . . ?
C25 Si2 C14 C13 -95.2(8) . . . . ?
C22 Si2 C14 C13 25.8(8) . . . . ?
C21 Si2 C14 C13 53.5(8) . . . . ?
C23 Si2 C14 C13 143.0(8) . . . . ?
C24 Si2 C14 C13 174.1(7) . . . . ?
C26 Si2 C14 C13 -67.4(8) . . . . ?
C25 Si2 C14 Co3 149.5(6) . . . . ?
C22 Si2 C14 Co3 -89.4(6) . . . . ?
C21 Si2 C14 Co3 -61.7(5) . . . . ?
C23 Si2 C14 Co3 27.7(6) . . . . ?
C24 Si2 C14 Co3 58.9(5) . . . . ?
C26 Si2 C14 Co3 177.3(5) . . . . ?
C25 Si2 C14 Co4 37.1(7) . . . . ?
C22 Si2 C14 Co4 158.2(6) . . . . ?
C21 Si2 C14 Co4 -174.1(5) . . . . ?
C23 Si2 C14 Co4 -84.7(6) . . . . ?
C24 Si2 C14 Co4 -53.5(5) . . . . ?
C26 Si2 C14 Co4 64.9(6) . . . . ?
N1 C12 C27 C28 -141.5(6) . . . . ?
C10 C12 C27 C28 40.4(8) . . . . ?
N1 C12 C27 Co2 -17.8(6) . . . . ?
C10 C12 C27 Co2 164.1(3) . . . . ?
N1 C12 C27 Co1 99.3(5) . . . . ?
C10 C12 C27 Co1 -78.8(5) . . . . ?
C12 C27 C28 Si1 13.0(11) . . . . ?
Co2 C27 C28 Si1 -126.8(6) . . . . ?
Co1 C27 C28 Si1 150.0(6) . . . . ?
C12 C27 C28 Co1 -137.0(7) . . . . ?
Co2 C27 C28 Co1 83.19(12) . . . . ?
C12 C27 C28 Co2 139.8(7) . . . . ?
Co1 C27 C28 Co2 -83.19(12) . . . . ?
C37 Si1 C28 C27 49.0(7) . . . . ?
C36 Si1 C28 C27 169.7(6) . . . . ?
C35 Si1 C28 C27 -71.9(7) . . . . ?
C37 Si1 C28 Co1 -173.0(3) . . . . ?
C36 Si1 C28 Co1 -52.3(4) . . . . ?
C35 Si1 C28 Co1 66.1(4) . . . . ?
C37 Si1 C28 Co2 -61.7(3) . . . . ?
C36 Si1 C28 Co2 59.0(3) . . . . ?
C35 Si1 C28 Co2 177.3(3) . . . . ?
