#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316258.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_4316258
loop_
_publ_author_name
'Florian Blasberg'
'Jan W. Bats'
'Michael Bolte'
'Hans-Wolfram Lerner'
'Matthias Wagner'
_publ_contact_author
;
      Dr. Michael Bolte
      Institut für Anorganische Chemie
      J. W. Goethe-Universität
      Max-von-Laue-Str. 7
      60438 Frankfurt/Main
      Germany
;
_publ_contact_author_email       bolte@chemie.uni-frankfurt.de
_publ_contact_author_fax         '49 69 798 29239'
_publ_contact_author_phone       '49 69 798 29136'
_publ_section_title
;
 Para-Quinone-Containing Bis(pyrazol-1-yl)methane Ligands: Coordination
 Behavior Toward CoII and a C-H Activation Reaction with CeIV
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7435
_journal_page_last               7445
_journal_paper_doi               10.1021/ic100754k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C52 H78 Co N8 O4 Si2, 4/3 (C H2 Cl2)'
_chemical_formula_sum            'C53.33 H80.67 Cl2.67 Co N8 O4 Si2'
_chemical_formula_weight         1107.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.370(9)
_cell_angle_beta                 93.364(9)
_cell_angle_gamma                104.378(11)
_cell_formula_units_Z            3
_cell_length_a                   9.4947(10)
_cell_length_b                   18.288(3)
_cell_length_c                   26.640(5)
_cell_measurement_reflns_used    191
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     4453.4(12)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  SIEMENS_SMART_1K_CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            72853
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         180
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1767
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.457
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.392
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         24618
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2528
_reflns_number_gt                13883
_reflns_number_total             24618
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100754k_si_002_10.cif
_cod_data_source_block           Co(L1)2
_cod_original_cell_volume        4453.4(11)
_cod_database_code               4316258
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.5000 0.0000 0.5000 0.01244(14) Uani 1 2 d S . .
Si3 Si -0.12877(11) -0.34855(6) 0.61769(4) 0.0239(2) Uani 1 1 d . . .
N10 N 0.4538(3) 0.05458(16) 0.56866(9) 0.0174(6) Uani 1 1 d . . .
O5 O 0.2968(2) -0.06900(14) 0.49720(8) 0.0214(5) Uani 1 1 d . . .
C58 C 0.2553(3) -0.11623(18) 0.57832(11) 0.0137(6) Uani 1 1 d . . .
N9 N 0.4099(3) 0.01436(15) 0.60812(9) 0.0136(5) Uani 1 1 d . . .
C53 C 0.2152(3) -0.11287(19) 0.52612(11) 0.0152(7) Uani 1 1 d . . .
N12 N 0.5787(3) -0.07314(16) 0.54617(10) 0.0189(6) Uani 1 1 d . . .
C54 C 0.0757(3) -0.16067(19) 0.50598(11) 0.0165(7) Uani 1 1 d . . .
C60 C 0.3800(4) 0.0591(2) 0.64685(12) 0.0214(7) Uani 1 1 d . . .
H60A H 0.3481 0.0436 0.6784 0.026 Uiso 1 1 calc R . .
N11 N 0.5293(3) -0.08571(16) 0.59189(9) 0.0155(6) Uani 1 1 d . . .
O6 O -0.0582(2) -0.25551(13) 0.61895(8) 0.0197(5) Uani 1 1 d . . .
C57 C 0.1654(3) -0.16502(18) 0.60787(11) 0.0150(7) Uani 1 1 d . . .
H57A H 0.1955 -0.1664 0.6424 0.018 Uiso 1 1 calc R . .
C59 C 0.3944(3) -0.06808(18) 0.60681(11) 0.0148(6) Uani 1 1 d . . .
H59A H 0.3870 -0.0802 0.6427 0.018 Uiso 1 1 calc R . .
C61 C 0.4045(4) 0.1308(2) 0.63198(12) 0.0220(7) Uani 1 1 d . . .
H61A H 0.3924 0.1749 0.6507 0.026 Uiso 1 1 calc R . .
C62 C 0.4512(4) 0.1254(2) 0.58317(12) 0.0202(7) Uani 1 1 d . . .
H62A H 0.4775 0.1668 0.5632 0.024 Uiso 1 1 calc R . .
C67 C -0.1278(4) -0.2152(2) 0.43578(13) 0.0267(8) Uani 1 1 d . . .
H67A H -0.1236 -0.2667 0.4423 0.040 Uiso 1 1 calc R . .
H67B H -0.1556 -0.2141 0.3999 0.040 Uiso 1 1 calc R . .
H67C H -0.2001 -0.1999 0.4561 0.040 Uiso 1 1 calc R . .
C55 C -0.0110(3) -0.20785(19) 0.53740(12) 0.0168(7) Uani 1 1 d . . .
H55A H -0.1034 -0.2385 0.5239 0.020 Uiso 1 1 calc R . .
C63 C 0.6169(4) -0.1178(2) 0.61967(13) 0.0253(8) Uani 1 1 d . . .
H63A H 0.6046 -0.1314 0.6531 0.030 Uiso 1 1 calc R . .
C69 C 0.0111(4) -0.0798(2) 0.43907(14) 0.0304(9) Uani 1 1 d . . .
H69A H -0.0227 -0.0803 0.4035 0.046 Uiso 1 1 calc R . .
H69B H 0.1071 -0.0439 0.4461 0.046 Uiso 1 1 calc R . .
H69C H -0.0583 -0.0641 0.4607 0.046 Uiso 1 1 calc R . .
C66 C 0.0224(4) -0.1603(2) 0.44995(12) 0.0218(8) Uani 1 1 d . . .
C56 C 0.0327(3) -0.21150(18) 0.58737(12) 0.0156(7) Uani 1 1 d . . .
C65 C 0.6988(4) -0.0984(2) 0.54554(13) 0.0233(8) Uani 1 1 d . . .
H65A H 0.7577 -0.0970 0.5178 0.028 Uiso 1 1 calc R . .
C70 C 0.0221(5) -0.3980(2) 0.61709(17) 0.0402(10) Uani 1 1 d . . .
H70A H 0.0494 -0.3997 0.5814 0.048 Uiso 1 1 calc R . .
C68 C 0.1296(4) -0.1854(3) 0.41550(13) 0.0371(10) Uani 1 1 d . . .
H68A H 0.1365 -0.2364 0.4224 0.056 Uiso 1 1 calc R . .
H68B H 0.2261 -0.1498 0.4221 0.056 Uiso 1 1 calc R . .
H68C H 0.0946 -0.1860 0.3801 0.056 Uiso 1 1 calc R . .
C76 C -0.2285(4) -0.3566(2) 0.67683(14) 0.0316(9) Uani 1 1 d . . .
H76A H -0.2817 -0.4111 0.6769 0.038 Uiso 1 1 calc R . .
C64 C 0.7264(4) -0.1272(2) 0.59090(13) 0.0288(9) Uani 1 1 d . . .
H64A H 0.8046 -0.1487 0.5999 0.035 Uiso 1 1 calc R . .
C78 C -0.1297(5) -0.3353(3) 0.72623(15) 0.0440(11) Uani 1 1 d . . .
H78A H -0.1899 -0.3414 0.7550 0.066 Uiso 1 1 calc R . .
H78B H -0.0730 -0.2825 0.7273 0.066 Uiso 1 1 calc R . .
H78C H -0.0632 -0.3685 0.7278 0.066 Uiso 1 1 calc R . .
C75 C -0.1977(6) -0.4058(3) 0.51275(16) 0.0460(12) Uani 1 1 d . . .
H75A H -0.2748 -0.4231 0.4852 0.069 Uiso 1 1 calc R . .
H75B H -0.1508 -0.4467 0.5188 0.069 Uiso 1 1 calc R . .
H75C H -0.1250 -0.3617 0.5035 0.069 Uiso 1 1 calc R . .
C77 C -0.3445(5) -0.3113(3) 0.67691(17) 0.0434(11) Uani 1 1 d . . .
H77A H -0.3940 -0.3171 0.7082 0.065 Uiso 1 1 calc R . .
H77B H -0.4159 -0.3303 0.6478 0.065 Uiso 1 1 calc R . .
H77C H -0.2976 -0.2576 0.6748 0.065 Uiso 1 1 calc R . .
C72 C 0.1617(5) -0.3594(3) 0.6488(2) 0.0570(14) Uani 1 1 d . . .
H72A H 0.2323 -0.3901 0.6452 0.085 Uiso 1 1 calc R . .
H72B H 0.1412 -0.3539 0.6844 0.085 Uiso 1 1 calc R . .
H72C H 0.2022 -0.3093 0.6375 0.085 Uiso 1 1 calc R . .
C73 C -0.2638(5) -0.3838(2) 0.56049(14) 0.0345(10) Uani 1 1 d . . .
H73A H -0.3052 -0.3403 0.5528 0.041 Uiso 1 1 calc R . .
C71 C -0.0329(6) -0.4811(3) 0.6278(2) 0.0566(14) Uani 1 1 d . . .
H71A H 0.0479 -0.5056 0.6271 0.085 Uiso 1 1 calc R . .
H71B H -0.1103 -0.5074 0.6019 0.085 Uiso 1 1 calc R . .
H71C H -0.0714 -0.4834 0.6611 0.085 Uiso 1 1 calc R . .
C74 C -0.3951(5) -0.4493(3) 0.57006(18) 0.0553(14) Uani 1 1 d . . .
H74A H -0.4607 -0.4644 0.5392 0.083 Uiso 1 1 calc R . .
H74B H -0.4479 -0.4323 0.5973 0.083 Uiso 1 1 calc R . .
H74C H -0.3599 -0.4927 0.5798 0.083 Uiso 1 1 calc R . .
Co1 Co 0.84364(4) 0.01661(3) -0.162158(15) 0.01707(13) Uani 1 1 d . . .
Si1 Si 1.47053(11) 0.36790(6) -0.27523(4) 0.0239(2) Uani 1 1 d . . .
C32 C 0.5984(3) -0.1037(2) -0.08686(11) 0.0176(7) Uani 1 1 d . . .
C8 C 0.9707(4) -0.0422(2) -0.30757(12) 0.0208(7) Uani 1 1 d . . .
H8A H 1.0107 -0.0259 -0.3379 0.025 Uiso 1 1 calc R . .
C28 C 0.4224(4) -0.1436(2) -0.15977(12) 0.0197(7) Uani 1 1 d . . .
O2 O 1.4041(2) 0.27444(13) -0.27767(8) 0.0198(5) Uani 1 1 d . . .
O3 O 0.6340(2) -0.04214(15) -0.16336(8) 0.0269(6) Uani 1 1 d . . .
N6 N 0.8083(3) 0.07005(17) -0.09121(10) 0.0224(7) Uani 1 1 d . . .
N1 N 0.9348(3) 0.00224(16) -0.26997(9) 0.0170(6) Uani 1 1 d . . .
C11 C 0.7351(4) 0.1370(2) -0.28190(13) 0.0267(8) Uani 1 1 d . . .
H11A H 0.7466 0.1488 -0.3158 0.032 Uiso 1 1 calc R . .
O1 O 1.0511(3) 0.07852(15) -0.16087(8) 0.0288(6) Uani 1 1 d . . .
C10 C 0.8835(4) -0.1097(2) -0.24681(13) 0.0228(8) Uani 1 1 d . . .
H10A H 0.8521 -0.1515 -0.2275 0.027 Uiso 1 1 calc R . .
N4 N 0.7733(3) 0.09434(17) -0.20711(10) 0.0212(6) Uani 1 1 d . . .
C3 C 1.3564(4) 0.2227(2) -0.19707(12) 0.0199(7) Uani 1 1 d . . .
H3A H 1.4478 0.2537 -0.1828 0.024 Uiso 1 1 calc R . .
C40 C 0.3682(4) -0.1378(2) -0.21498(12) 0.0254(8) Uani 1 1 d . . .
C38 C 0.7362(4) 0.1421(2) -0.03069(13) 0.0265(8) Uani 1 1 d . . .
H38A H 0.7183 0.1849 -0.0123 0.032 Uiso 1 1 calc R . .
N7 N 0.8695(3) -0.07304(17) -0.07169(10) 0.0206(6) Uani 1 1 d . . .
C39 C 0.8001(4) 0.1399(2) -0.07640(13) 0.0244(8) Uani 1 1 d . . .
H39A H 0.8334 0.1828 -0.0946 0.029 Uiso 1 1 calc R . .
N3 N 0.8203(3) 0.10410(16) -0.25378(10) 0.0176(6) Uani 1 1 d . . .
N8 N 0.9155(3) -0.06185(17) -0.11857(10) 0.0224(7) Uani 1 1 d . . .
C31 C 0.5183(4) -0.1622(2) -0.06150(12) 0.0201(7) Uani 1 1 d . . .
H31A H 0.5498 -0.1681 -0.0279 0.024 Uiso 1 1 calc R . .
C30 C 0.3948(4) -0.2111(2) -0.08474(12) 0.0201(7) Uani 1 1 d . . .
N2 N 0.8804(3) -0.03832(17) -0.23226(10) 0.0203(6) Uani 1 1 d . . .
C13 C 0.6563(4) 0.1220(2) -0.20643(13) 0.0238(8) Uani 1 1 d . . .
H13A H 0.5991 0.1226 -0.1784 0.029 Uiso 1 1 calc R . .
C43 C 0.3461(4) -0.0582(2) -0.22184(15) 0.0387(11) Uani 1 1 d . . .
H43A H 0.2748 -0.0476 -0.1990 0.058 Uiso 1 1 calc R . .
H43B H 0.3101 -0.0564 -0.2568 0.058 Uiso 1 1 calc R . .
H43C H 0.4392 -0.0202 -0.2140 0.058 Uiso 1 1 calc R . .
C24 C 1.3167(5) 0.4154(2) -0.27618(18) 0.0408(11) Uani 1 1 d . . .
H24A H 1.2799 0.4129 -0.2418 0.049 Uiso 1 1 calc R . .
C36 C 1.0247(4) -0.0950(2) -0.12226(13) 0.0264(8) Uani 1 1 d . . .
H36A H 1.0803 -0.0950 -0.1508 0.032 Uiso 1 1 calc R . .
C1 C 1.1327(4) 0.1253(2) -0.18805(12) 0.0202(7) Uani 1 1 d . . .
C12 C 0.6282(4) 0.1502(2) -0.25234(14) 0.0315(9) Uani 1 1 d . . .
H12A H 0.5521 0.1733 -0.2612 0.038 Uiso 1 1 calc R . .
C17 C 1.4678(4) 0.2275(2) -0.09537(13) 0.0316(9) Uani 1 1 d . . .
H17A H 1.5430 0.2164 -0.1162 0.047 Uiso 1 1 calc R . .
H17B H 1.4952 0.2238 -0.0598 0.047 Uiso 1 1 calc R . .
H17C H 1.4587 0.2790 -0.0997 0.047 Uiso 1 1 calc R . .
C16 C 1.2095(5) 0.1918(3) -0.07680(14) 0.0518(14) Uani 1 1 d . . .
H16A H 1.1987 0.2424 -0.0830 0.078 Uiso 1 1 calc R . .
H16B H 1.2441 0.1919 -0.0414 0.078 Uiso 1 1 calc R . .
H16C H 1.1150 0.1547 -0.0840 0.078 Uiso 1 1 calc R . .
C20 C 1.4806(6) 0.3568(3) -0.38350(17) 0.0531(13) Uani 1 1 d . . .
H20A H 1.5430 0.3642 -0.4117 0.080 Uiso 1 1 calc R . .
H20B H 1.4116 0.3886 -0.3857 0.080 Uiso 1 1 calc R . .
H20C H 1.4266 0.3034 -0.3851 0.080 Uiso 1 1 calc R . .
C18 C 1.5759(4) 0.3790(2) -0.33312(15) 0.0333(9) Uani 1 1 d . . .
H18A H 1.6273 0.4339 -0.3325 0.040 Uiso 1 1 calc R . .
C33 C 0.7353(3) -0.0546(2) -0.05724(12) 0.0188(7) Uani 1 1 d . . .
H33A H 0.7261 -0.0677 -0.0216 0.023 Uiso 1 1 calc R . .
C25 C 1.1850(6) 0.3759(3) -0.3137(3) 0.078(2) Uani 1 1 d . . .
H25A H 1.1094 0.4037 -0.3114 0.117 Uiso 1 1 calc R . .
H25B H 1.1457 0.3238 -0.3054 0.117 Uiso 1 1 calc R . .
H25C H 1.2162 0.3750 -0.3481 0.117 Uiso 1 1 calc R . .
C35 C 1.0471(4) -0.1298(2) -0.07868(14) 0.0310(9) Uani 1 1 d . . .
H35A H 1.1168 -0.1580 -0.0722 0.037 Uiso 1 1 calc R . .
N5 N 0.7507(3) 0.02674(16) -0.05492(9) 0.0184(6) Uani 1 1 d . . .
C27 C 0.5567(3) -0.0939(2) -0.13769(12) 0.0197(7) Uani 1 1 d . . .
C37 C 0.7053(4) 0.0694(2) -0.01821(12) 0.0220(8) Uani 1 1 d . . .
H37A H 0.6600 0.0515 0.0109 0.026 Uiso 1 1 calc R . .
C7 C 0.9532(3) 0.08422(19) -0.26857(11) 0.0164(7) Uani 1 1 d . . .
H7A H 0.9612 0.0961 -0.3045 0.020 Uiso 1 1 calc R . .
C2 C 1.2708(3) 0.1735(2) -0.16723(12) 0.0201(7) Uani 1 1 d . . .
C5 C 1.1820(3) 0.18289(19) -0.26832(12) 0.0171(7) Uani 1 1 d . . .
H5A H 1.1518 0.1862 -0.3025 0.021 Uiso 1 1 calc R . .
C4 C 1.3128(3) 0.22844(19) -0.24740(12) 0.0156(7) Uani 1 1 d . . .
C14 C 1.3216(4) 0.1704(2) -0.11166(12) 0.0274(9) Uani 1 1 d . . .
C42 C 0.4797(4) -0.1552(3) -0.25060(13) 0.0427(12) Uani 1 1 d . . .
H42A H 0.4931 -0.2058 -0.2460 0.064 Uiso 1 1 calc R . .
H42B H 0.5731 -0.1174 -0.2428 0.064 Uiso 1 1 calc R . .
H42C H 0.4440 -0.1536 -0.2857 0.064 Uiso 1 1 calc R . .
C6 C 1.0930(3) 0.13185(19) -0.24015(11) 0.0162(7) Uani 1 1 d . . .
C9 C 0.9390(4) -0.1146(2) -0.29398(13) 0.0232(8) Uani 1 1 d . . .
H9A H 0.9519 -0.1586 -0.3125 0.028 Uiso 1 1 calc R . .
C41 C 0.2231(4) -0.1950(2) -0.23083(13) 0.0301(9) Uani 1 1 d . . .
H41A H 0.2334 -0.2463 -0.2270 0.045 Uiso 1 1 calc R . .
H41B H 0.1941 -0.1909 -0.2662 0.045 Uiso 1 1 calc R . .
H41C H 0.1485 -0.1846 -0.2095 0.045 Uiso 1 1 calc R . .
C34 C 0.9463(4) -0.1146(2) -0.04716(14) 0.0289(9) Uani 1 1 d . . .
H34A H 0.9330 -0.1303 -0.0142 0.035 Uiso 1 1 calc R . .
C19 C 1.6939(5) 0.3346(3) -0.33131(19) 0.0500(12) Uani 1 1 d . . .
H19A H 1.7478 0.3415 -0.3616 0.075 Uiso 1 1 calc R . .
H19B H 1.6477 0.2807 -0.3300 0.075 Uiso 1 1 calc R . .
H19C H 1.7613 0.3535 -0.3012 0.075 Uiso 1 1 calc R . .
C26 C 1.3677(6) 0.4994(3) -0.2839(2) 0.0572(14) Uani 1 1 d . . .
H26A H 1.2843 0.5220 -0.2837 0.086 Uiso 1 1 calc R . .
H26B H 1.4109 0.5051 -0.3163 0.086 Uiso 1 1 calc R . .
H26C H 1.4408 0.5251 -0.2565 0.086 Uiso 1 1 calc R . .
C51 C 0.2807(18) -0.4788(10) -0.0067(7) 0.138(7) Uiso 0.606(14) 1 d P A 1
H51A H 0.2612 -0.4893 0.0281 0.180 Uiso 0.606(14) 1 calc PR A 1
H51B H 0.3788 -0.4836 -0.0130 0.180 Uiso 0.606(14) 1 calc PR A 1
H51C H 0.2086 -0.5152 -0.0302 0.180 Uiso 0.606(14) 1 calc PR A 1
C51' C 0.277(2) -0.4995(9) -0.0362(8) 0.090(6) Uiso 0.394(14) 1 d PD A 2
H51D H 0.2331 -0.5327 -0.0110 0.117 Uiso 0.394(14) 1 calc PR A 2
H51E H 0.3834 -0.4877 -0.0307 0.117 Uiso 0.394(14) 1 calc PR A 2
H51F H 0.2459 -0.5251 -0.0701 0.117 Uiso 0.394(14) 1 calc PR A 2
C29 C 0.3455(4) -0.1999(2) -0.13252(12) 0.0209(7) Uani 1 1 d . . .
H29A H 0.2556 -0.2319 -0.1473 0.025 Uiso 1 1 calc R . .
C15 C 1.3388(4) 0.0906(2) -0.10214(14) 0.0381(11) Uani 1 1 d . . .
H15A H 1.4091 0.0771 -0.1243 0.057 Uiso 1 1 calc R . .
H15B H 1.2443 0.0535 -0.1093 0.057 Uiso 1 1 calc R . .
H15C H 1.3740 0.0906 -0.0668 0.057 Uiso 1 1 calc R . .
O4 O 0.3207(3) -0.27130(14) -0.05927(9) 0.0279(6) Uani 1 1 d . A .
C21 C 1.5968(4) 0.4041(2) -0.21612(15) 0.0354(10) Uani 1 1 d . . .
H21A H 1.6422 0.3621 -0.2081 0.042 Uiso 1 1 calc R . .
C22 C 1.5202(6) 0.4216(3) -0.17004(18) 0.0566(14) Uani 1 1 d . . .
H22A H 1.5923 0.4400 -0.1411 0.085 Uiso 1 1 calc R . .
H22B H 1.4498 0.3755 -0.1625 0.085 Uiso 1 1 calc R . .
H22C H 1.4690 0.4606 -0.1768 0.085 Uiso 1 1 calc R . .
C52' C 0.258(3) -0.3844(12) 0.0215(6) 0.124(9) Uiso 0.394(14) 1 d PD A 2
H52D H 0.2142 -0.4185 0.0461 0.161 Uiso 0.394(14) 1 calc PR A 2
H52E H 0.2171 -0.3403 0.0225 0.161 Uiso 0.394(14) 1 calc PR A 2
H52F H 0.3641 -0.3675 0.0298 0.161 Uiso 0.394(14) 1 calc PR A 2
C52 C 0.1250(15) -0.3908(8) 0.0027(6) 0.121(6) Uiso 0.606(14) 1 d PD A 1
H52A H 0.1075 -0.4105 0.0356 0.157 Uiso 0.606(14) 1 calc PR A 1
H52B H 0.0455 -0.4178 -0.0222 0.157 Uiso 0.606(14) 1 calc PR A 1
H52C H 0.1292 -0.3365 0.0055 0.157 Uiso 0.606(14) 1 calc PR A 1
C23 C 1.7238(5) 0.4727(3) -0.2232(2) 0.0589(15) Uani 1 1 d . . .
H23A H 1.7849 0.4886 -0.1914 0.088 Uiso 1 1 calc R . .
H23B H 1.6846 0.5147 -0.2333 0.088 Uiso 1 1 calc R . .
H23C H 1.7826 0.4586 -0.2495 0.088 Uiso 1 1 calc R . .
Si2 Si 0.30959(16) -0.36171(7) -0.07830(6) 0.0511(4) Uani 1 1 d D . .
Cl1 Cl 0.8056(2) 0.37580(10) 0.51925(7) 0.1064(7) Uani 1 1 d . . .
Cl2 Cl 0.5414(2) 0.28076(16) 0.46997(12) 0.1526(11) Uani 1 1 d . . .
Cl3 Cl 0.0479(4) -0.32048(17) 0.22191(15) 0.1924(16) Uani 1 1 d . . .
Cl4 Cl 0.0624(7) -0.33155(17) 0.12048(15) 0.345(4) Uani 1 1 d . . .
C45 C 0.5414(8) -0.3447(4) -0.1459(3) 0.105(3) Uani 1 1 d . . .
H45A H 0.6362 -0.3544 -0.1520 0.157 Uiso 1 1 calc R A .
H45B H 0.5499 -0.2901 -0.1442 0.157 Uiso 1 1 calc R . .
H45C H 0.4693 -0.3706 -0.1735 0.157 Uiso 1 1 calc R . .
C79 C 0.7144(6) 0.2916(4) 0.4853(3) 0.080(2) Uani 1 1 d . . .
H79A H 0.7632 0.2867 0.4538 0.096 Uiso 1 1 calc R . .
H79B H 0.7251 0.2495 0.5052 0.096 Uiso 1 1 calc R . .
C47 C 0.1736(6) -0.3928(3) -0.1376(2) 0.0655(16) Uani 1 1 d . A .
H47A H 0.2197 -0.3609 -0.1640 0.079 Uiso 1 1 calc R . .
C49 C 0.0304(6) -0.3701(4) -0.1299(3) 0.0787(19) Uani 1 1 d . . .
H49A H -0.0356 -0.3861 -0.1607 0.118 Uiso 1 1 calc R A .
H49B H 0.0511 -0.3149 -0.1228 0.118 Uiso 1 1 calc R . .
H49C H -0.0156 -0.3948 -0.1015 0.118 Uiso 1 1 calc R . .
C44 C 0.4921(6) -0.3748(3) -0.0955(3) 0.0724(18) Uani 1 1 d . A .
H44A H 0.4790 -0.4309 -0.1007 0.087 Uiso 1 1 calc R . .
C48 C 0.1546(8) -0.4707(4) -0.1590(3) 0.105(3) Uani 1 1 d . . .
H48A H 0.0847 -0.4811 -0.1888 0.158 Uiso 1 1 calc R A .
H48B H 0.1178 -0.5055 -0.1338 0.158 Uiso 1 1 calc R . .
H48C H 0.2486 -0.4778 -0.1688 0.158 Uiso 1 1 calc R . .
C46 C 0.6156(8) -0.3465(4) -0.0532(3) 0.114(3) Uani 1 1 d . . .
H46A H 0.7060 -0.3562 -0.0647 0.148 Uiso 1 1 calc R A .
H46B H 0.5895 -0.3732 -0.0233 0.148 Uiso 1 1 calc R . .
H46C H 0.6299 -0.2919 -0.0448 0.148 Uiso 1 1 calc R . .
C80 C -0.0317(10) -0.2992(4) 0.1708(2) 0.105(3) Uani 1 1 d . . .
H80A H -0.0210 -0.2438 0.1717 0.125 Uiso 1 1 calc R . .
H80B H -0.1368 -0.3255 0.1670 0.125 Uiso 1 1 calc R . .
C50 C 0.2710(16) -0.4028(10) -0.0142(5) 0.117(5) Uiso 0.606(14) 1 d PD A 1
H50A H 0.3472 -0.3692 0.0107 0.140 Uiso 0.606(14) 1 calc PR A 1
C50' C 0.2274(17) -0.4260(7) -0.0309(5) 0.063(5) Uiso 0.394(14) 1 d PD A 2
H50B H 0.1192 -0.4398 -0.0389 0.075 Uiso 0.394(14) 1 calc PR A 2
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'
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
O5 Co2 O5 180.0 . 2_656 ?
O5 Co2 N12 90.01(10) . 2_656 ?
O5 Co2 N12 89.99(10) 2_656 2_656 ?
O5 Co2 N12 89.99(10) . . ?
O5 Co2 N12 90.01(10) 2_656 . ?
N12 Co2 N12 180.00(13) 2_656 . ?
O5 Co2 N10 87.65(10) . . ?
O5 Co2 N10 92.35(10) 2_656 . ?
N12 Co2 N10 93.80(10) 2_656 . ?
N12 Co2 N10 86.20(10) . . ?
O5 Co2 N10 92.35(10) . 2_656 ?
O5 Co2 N10 87.65(10) 2_656 2_656 ?
N12 Co2 N10 86.20(10) 2_656 2_656 ?
N12 Co2 N10 93.80(10) . 2_656 ?
N10 Co2 N10 179.998(1) . 2_656 ?
O6 Si3 C70 109.32(17) . . ?
O6 Si3 C76 102.39(15) . . ?
C70 Si3 C76 113.99(19) . . ?
O6 Si3 C73 110.35(15) . . ?
C70 Si3 C73 110.9(2) . . ?
C76 Si3 C73 109.59(18) . . ?
C62 N10 N9 105.4(2) . . ?
C62 N10 Co2 133.6(2) . . ?
N9 N10 Co2 120.9(2) . . ?
C53 O5 Co2 138.8(2) . . ?
C57 C58 C53 121.6(3) . . ?
C57 C58 C59 114.0(3) . . ?
C53 C58 C59 124.5(3) . . ?
N10 N9 C60 111.3(3) . . ?
N10 N9 C59 122.6(2) . . ?
C60 N9 C59 126.0(3) . . ?
O5 C53 C58 123.4(3) . . ?
O5 C53 C54 120.0(3) . . ?
C58 C53 C54 116.7(3) . . ?
C65 N12 N11 105.4(3) . . ?
C65 N12 Co2 131.5(2) . . ?
N11 N12 Co2 120.9(2) . . ?
C55 C54 C53 119.5(3) . . ?
C55 C54 C66 120.2(3) . . ?
C53 C54 C66 120.3(3) . . ?
N9 C60 C61 107.1(3) . . ?
N12 N11 C63 111.1(3) . . ?
N12 N11 C59 122.3(2) . . ?
C63 N11 C59 126.6(3) . . ?
C56 O6 Si3 132.3(2) . . ?
C56 C57 C58 120.7(3) . . ?
N11 C59 N9 109.8(2) . . ?
N11 C59 C58 115.3(3) . . ?
N9 C59 C58 114.4(3) . . ?
C60 C61 C62 105.2(3) . . ?
N10 C62 C61 110.9(3) . . ?
C56 C55 C54 122.5(3) . . ?
N11 C63 C64 107.5(3) . . ?
C67 C66 C68 107.0(3) . . ?
C67 C66 C54 112.4(3) . . ?
C68 C66 C54 109.7(3) . . ?
C67 C66 C69 107.8(3) . . ?
C68 C66 C69 109.6(3) . . ?
C54 C66 C69 110.3(3) . . ?
C55 C56 C57 119.1(3) . . ?
C55 C56 O6 121.8(3) . . ?
C57 C56 O6 118.9(3) . . ?
N12 C65 C64 110.9(3) . . ?
C72 C70 C71 111.4(4) . . ?
C72 C70 Si3 116.9(3) . . ?
C71 C70 Si3 111.2(3) . . ?
C77 C76 C78 109.7(4) . . ?
C77 C76 Si3 112.0(3) . . ?
C78 C76 Si3 114.7(3) . . ?
C63 C64 C65 105.1(3) . . ?
C75 C73 C74 109.2(4) . . ?
C75 C73 Si3 115.0(3) . . ?
C74 C73 Si3 113.8(3) . . ?
O3 Co1 O1 178.14(11) . . ?
O3 Co1 N8 92.04(10) . . ?
O1 Co1 N8 89.49(11) . . ?
O3 Co1 N4 88.29(10) . . ?
O1 Co1 N4 90.20(11) . . ?
N8 Co1 N4 178.86(10) . . ?
O3 Co1 N2 94.41(10) . . ?
O1 Co1 N2 86.56(10) . . ?
N8 Co1 N2 93.26(11) . . ?
N4 Co1 N2 85.62(11) . . ?
O3 Co1 N6 85.63(11) . . ?
O1 Co1 N6 93.43(11) . . ?
N8 Co1 N6 85.66(11) . . ?
N4 Co1 N6 95.46(11) . . ?
N2 Co1 N6 178.91(11) . . ?
O2 Si1 C24 109.69(17) . . ?
O2 Si1 C18 102.44(16) . . ?
C24 Si1 C18 113.6(2) . . ?
O2 Si1 C21 110.55(16) . . ?
C24 Si1 C21 109.8(2) . . ?
C18 Si1 C21 110.53(19) . . ?
C31 C32 C27 121.6(3) . . ?
C31 C32 C33 115.1(3) . . ?
C27 C32 C33 123.3(3) . . ?
N1 C8 C9 107.6(3) . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 C40 120.1(3) . . ?
C27 C28 C40 120.2(3) . . ?
C4 O2 Si1 132.4(2) . . ?
C27 O3 Co1 137.0(2) . . ?
C39 N6 N5 105.6(3) . . ?
C39 N6 Co1 133.1(2) . . ?
N5 N6 Co1 119.5(2) . . ?
N2 N1 C8 111.5(3) . . ?
N2 N1 C7 122.7(3) . . ?
C8 N1 C7 125.9(3) . . ?
N3 C11 C12 107.1(3) . . ?
C1 O1 Co1 139.2(2) . . ?
N2 C10 C9 111.3(3) . . ?
C13 N4 N3 105.0(3) . . ?
C13 N4 Co1 131.6(2) . . ?
N3 N4 Co1 120.2(2) . . ?
C2 C3 C4 122.3(3) . . ?
C41 C40 C42 107.3(3) . . ?
C41 C40 C43 107.3(3) . . ?
C42 C40 C43 110.0(3) . . ?
C41 C40 C28 111.8(3) . . ?
C42 C40 C28 109.2(3) . . ?
C43 C40 C28 111.2(3) . . ?
C37 C38 C39 105.0(3) . . ?
C34 N7 N8 110.8(3) . . ?
C34 N7 C33 127.2(3) . . ?
N8 N7 C33 120.8(3) . . ?
N6 C39 C38 111.2(3) . . ?
C11 N3 N4 111.7(3) . . ?
C11 N3 C7 126.4(3) . . ?
N4 N3 C7 121.8(3) . . ?
C36 N8 N7 105.6(3) . . ?
C36 N8 Co1 132.6(2) . . ?
N7 N8 Co1 120.3(2) . . ?
C30 C31 C32 120.4(3) . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 O4 119.1(3) . . ?
C29 C30 O4 121.4(3) . . ?
C10 N2 N1 105.0(3) . . ?
C10 N2 Co1 133.1(2) . . ?
N1 N2 Co1 121.0(2) . . ?
N4 C13 C12 111.3(3) . . ?
C26 C24 C25 110.6(4) . . ?
C26 C24 Si1 112.2(3) . . ?
C25 C24 Si1 114.7(3) . . ?
N8 C36 C35 111.1(3) . . ?
O1 C1 C2 121.0(3) . . ?
O1 C1 C6 123.0(3) . . ?
C2 C1 C6 116.0(3) . . ?
C11 C12 C13 104.8(3) . . ?
C19 C18 C20 109.9(4) . . ?
C19 C18 Si1 110.8(3) . . ?
C20 C18 Si1 114.4(3) . . ?
N5 C33 N7 110.7(3) . . ?
N5 C33 C32 115.6(3) . . ?
N7 C33 C32 113.7(3) . . ?
C34 C35 C36 105.0(3) . . ?
N6 N5 C37 110.4(3) . . ?
N6 N5 C33 123.4(3) . . ?
C37 N5 C33 126.2(3) . . ?
O3 C27 C32 123.0(3) . . ?
O3 C27 C28 120.8(3) . . ?
C32 C27 C28 116.3(3) . . ?
C38 C37 N5 107.8(3) . . ?
N1 C7 N3 110.4(2) . . ?
N1 C7 C6 114.9(3) . . ?
N3 C7 C6 114.7(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C14 120.5(3) . . ?
C1 C2 C14 119.5(3) . . ?
C4 C5 C6 120.9(3) . . ?
C5 C4 O2 119.4(3) . . ?
C5 C4 C3 119.0(3) . . ?
O2 C4 C3 121.4(3) . . ?
C17 C14 C2 112.4(3) . . ?
C17 C14 C15 107.8(3) . . ?
C2 C14 C15 111.1(3) . . ?
C17 C14 C16 106.1(3) . . ?
C2 C14 C16 109.6(3) . . ?
C15 C14 C16 109.7(3) . . ?
C5 C6 C1 121.8(3) . . ?
C5 C6 C7 115.0(3) . . ?
C1 C6 C7 123.2(3) . . ?
C8 C9 C10 104.7(3) . . ?
N7 C34 C35 107.4(3) . . ?
C30 C29 C28 122.3(3) . . ?
C30 O4 Si2 122.7(2) . . ?
C22 C21 C23 109.6(4) . . ?
C22 C21 Si1 114.2(3) . . ?
C23 C21 Si1 113.6(3) . . ?
O4 Si2 C50' 111.4(4) . . ?
O4 Si2 C44 111.1(2) . . ?
C50' Si2 C44 112.8(5) . . ?
O4 Si2 C47 109.3(2) . . ?
C50' Si2 C47 103.9(5) . . ?
C44 Si2 C47 108.1(3) . . ?
O4 Si2 C50 97.7(6) . . ?
C50' Si2 C50 19.4(6) . . ?
C44 Si2 C50 107.8(5) . . ?
C47 Si2 C50 122.5(6) . . ?
Cl2 C79 Cl1 116.6(3) . . ?
C48 C47 C49 114.5(5) . . ?
C48 C47 Si2 115.3(5) . . ?
C49 C47 Si2 111.4(4) . . ?
C46 C44 C45 110.5(6) . . ?
C46 C44 Si2 114.3(5) . . ?
C45 C44 Si2 115.0(4) . . ?
Cl3 C80 Cl4 104.0(5) . . ?
C51 C50 C52 110.1(12) . . ?
C51 C50 Si2 120.8(12) . . ?
C52 C50 Si2 110.0(9) . . ?
C52' C50' C51' 114.3(14) . . ?
C52' C50' Si2 110.0(12) . . ?
C51' C50' Si2 110.3(10) . . ?
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
Co2 O5 2.020(2) . ?
Co2 O5 2.020(2) 2_656 ?
Co2 N12 2.121(3) 2_656 ?
Co2 N12 2.121(3) . ?
Co2 N10 2.137(3) . ?
Co2 N10 2.137(3) 2_656 ?
Si3 O6 1.664(2) . ?
Si3 C70 1.875(4) . ?
Si3 C76 1.882(4) . ?
Si3 C73 1.895(4) . ?
N10 C62 1.330(4) . ?
N10 N9 1.355(3) . ?
O5 C53 1.301(4) . ?
C58 C57 1.397(4) . ?
C58 C53 1.430(4) . ?
C58 C59 1.516(4) . ?
N9 C60 1.355(4) . ?
N9 C59 1.475(4) . ?
C53 C54 1.441(4) . ?
N12 C65 1.333(4) . ?
N12 N11 1.346(3) . ?
C54 C55 1.400(4) . ?
C54 C66 1.549(4) . ?
C60 C61 1.367(5) . ?
N11 C63 1.349(4) . ?
N11 C59 1.466(4) . ?
O6 C56 1.394(4) . ?
C57 C56 1.387(4) . ?
C61 C62 1.402(5) . ?
C67 C66 1.534(5) . ?
C55 C56 1.382(4) . ?
C63 C64 1.363(5) . ?
C69 C66 1.551(5) . ?
C66 C68 1.539(5) . ?
C65 C64 1.390(5) . ?
C70 C72 1.511(7) . ?
C70 C71 1.533(6) . ?
C76 C77 1.533(6) . ?
C76 C78 1.536(6) . ?
C75 C73 1.521(6) . ?
C73 C74 1.548(6) . ?
Co1 O3 2.010(2) . ?
Co1 O1 2.011(2) . ?
Co1 N8 2.126(3) . ?
Co1 N4 2.130(3) . ?
Co1 N2 2.141(3) . ?
Co1 N6 2.144(3) . ?
Si1 O2 1.663(3) . ?
Si1 C24 1.875(4) . ?
Si1 C18 1.884(4) . ?
Si1 C21 1.892(4) . ?
C32 C31 1.395(4) . ?
C32 C27 1.425(4) . ?
C32 C33 1.520(4) . ?
C8 N1 1.354(4) . ?
C8 C9 1.366(5) . ?
C28 C29 1.386(5) . ?
C28 C27 1.434(5) . ?
C28 C40 1.550(4) . ?
O2 C4 1.391(4) . ?
O3 C27 1.310(4) . ?
N6 C39 1.331(5) . ?
N6 N5 1.351(4) . ?
N1 N2 1.346(4) . ?
N1 C7 1.463(4) . ?
C11 N3 1.348(4) . ?
C11 C12 1.377(5) . ?
O1 C1 1.299(4) . ?
C10 N2 1.341(5) . ?
C10 C9 1.396(5) . ?
N4 C13 1.332(4) . ?
N4 N3 1.355(3) . ?
C3 C2 1.388(4) . ?
C3 C4 1.399(4) . ?
C40 C41 1.523(5) . ?
C40 C42 1.537(5) . ?
C40 C43 1.544(6) . ?
C38 C37 1.360(5) . ?
C38 C39 1.394(5) . ?
N7 C34 1.353(4) . ?
N7 N8 1.361(4) . ?
N7 C33 1.461(4) . ?
N3 C7 1.464(4) . ?
N8 C36 1.329(4) . ?
C31 C30 1.367(5) . ?
C30 C29 1.378(5) . ?
C30 O4 1.397(4) . ?
C13 C12 1.399(5) . ?
C24 C26 1.526(6) . ?
C24 C25 1.542(7) . ?
C36 C35 1.396(5) . ?
C1 C2 1.438(5) . ?
C1 C6 1.439(4) . ?
C17 C14 1.532(5) . ?
C16 C14 1.555(5) . ?
C20 C18 1.542(6) . ?
C18 C19 1.539(6) . ?
C33 N5 1.455(4) . ?
C35 C34 1.375(5) . ?
N5 C37 1.360(4) . ?
C7 C6 1.517(4) . ?
C2 C14 1.539(4) . ?
C5 C4 1.371(4) . ?
C5 C6 1.392(4) . ?
C14 C15 1.546(6) . ?
C51 C50 1.444(19) . ?
C51' C50' 1.529(9) . ?
O4 Si2 1.668(3) . ?
C21 C22 1.516(6) . ?
C21 C23 1.542(6) . ?
C52' C50' 1.516(10) . ?
C52 C50 1.544(9) . ?
Si2 C50' 1.863(8) . ?
Si2 C44 1.885(6) . ?
Si2 C47 1.935(6) . ?
Si2 C50 1.936(9) . ?
Cl1 C79 1.724(6) . ?
Cl2 C79 1.628(6) . ?
Cl3 C80 1.638(7) . ?
Cl4 C80 1.797(7) . ?
C45 C44 1.543(10) . ?
C47 C48 1.457(8) . ?
C47 C49 1.538(8) . ?
C44 C46 1.538(8) . ?
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
O5 Co2 N10 C62 -120.6(3) . . . . ?
O5 Co2 N10 C62 59.4(3) 2_656 . . . ?
N12 Co2 N10 C62 -30.8(3) 2_656 . . . ?
N12 Co2 N10 C62 149.2(3) . . . . ?
O5 Co2 N10 N9 55.5(2) . . . . ?
O5 Co2 N10 N9 -124.5(2) 2_656 . . . ?
N12 Co2 N10 N9 145.4(2) 2_656 . . . ?
N12 Co2 N10 N9 -34.6(2) . . . . ?
N12 Co2 O5 C53 -146.0(3) 2_656 . . . ?
N12 Co2 O5 C53 34.0(3) . . . . ?
N10 Co2 O5 C53 -52.2(3) . . . . ?
N10 Co2 O5 C53 127.8(3) 2_656 . . . ?
C62 N10 N9 C60 0.0(3) . . . . ?
Co2 N10 N9 C60 -177.1(2) . . . . ?
C62 N10 N9 C59 178.5(3) . . . . ?
Co2 N10 N9 C59 1.3(4) . . . . ?
Co2 O5 C53 C58 8.1(5) . . . . ?
Co2 O5 C53 C54 -172.6(2) . . . . ?
C57 C58 C53 O5 -179.0(3) . . . . ?
C59 C58 C53 O5 1.8(5) . . . . ?
C57 C58 C53 C54 1.7(5) . . . . ?
C59 C58 C53 C54 -177.4(3) . . . . ?
O5 Co2 N12 C65 137.3(3) . . . . ?
O5 Co2 N12 C65 -42.7(3) 2_656 . . . ?
N10 Co2 N12 C65 -135.1(3) . . . . ?
N10 Co2 N12 C65 44.9(3) 2_656 . . . ?
O5 Co2 N12 N11 -61.9(2) . . . . ?
O5 Co2 N12 N11 118.1(2) 2_656 . . . ?
N10 Co2 N12 N11 25.7(2) . . . . ?
N10 Co2 N12 N11 -154.3(2) 2_656 . . . ?
O5 C53 C54 C55 179.8(3) . . . . ?
C58 C53 C54 C55 -0.9(5) . . . . ?
O5 C53 C54 C66 0.2(5) . . . . ?
C58 C53 C54 C66 179.4(3) . . . . ?
N10 N9 C60 C61 0.4(4) . . . . ?
C59 N9 C60 C61 -178.0(3) . . . . ?
C65 N12 N11 C63 0.4(4) . . . . ?
Co2 N12 N11 C63 -164.8(2) . . . . ?
C65 N12 N11 C59 -177.7(3) . . . . ?
Co2 N12 N11 C59 17.1(4) . . . . ?
C70 Si3 O6 C56 55.8(3) . . . . ?
C76 Si3 O6 C56 177.0(3) . . . . ?
C73 Si3 O6 C56 -66.4(3) . . . . ?
C53 C58 C57 C56 -0.7(5) . . . . ?
C59 C58 C57 C56 178.6(3) . . . . ?
N12 N11 C59 N9 -63.8(4) . . . . ?
C63 N11 C59 N9 118.5(3) . . . . ?
N12 N11 C59 C58 67.1(4) . . . . ?
C63 N11 C59 C58 -110.6(4) . . . . ?
N10 N9 C59 N11 52.4(4) . . . . ?
C60 N9 C59 N11 -129.4(3) . . . . ?
N10 N9 C59 C58 -79.1(3) . . . . ?
C60 N9 C59 C58 99.1(3) . . . . ?
C57 C58 C59 N11 112.0(3) . . . . ?
C53 C58 C59 N11 -68.8(4) . . . . ?
C57 C58 C59 N9 -119.3(3) . . . . ?
C53 C58 C59 N9 59.9(4) . . . . ?
N9 C60 C61 C62 -0.6(4) . . . . ?
N9 N10 C62 C61 -0.4(4) . . . . ?
Co2 N10 C62 C61 176.2(2) . . . . ?
C60 C61 C62 N10 0.6(4) . . . . ?
C53 C54 C55 C56 -1.0(5) . . . . ?
C66 C54 C55 C56 178.6(3) . . . . ?
N12 N11 C63 C64 -0.6(4) . . . . ?
C59 N11 C63 C64 177.3(3) . . . . ?
C55 C54 C66 C67 0.0(5) . . . . ?
C53 C54 C66 C67 179.7(3) . . . . ?
C55 C54 C66 C68 -118.8(4) . . . . ?
C53 C54 C66 C68 60.8(4) . . . . ?
C55 C54 C66 C69 120.4(3) . . . . ?
C53 C54 C66 C69 -60.0(4) . . . . ?
C54 C55 C56 C57 2.1(5) . . . . ?
C54 C55 C56 O6 176.3(3) . . . . ?
C58 C57 C56 C55 -1.3(5) . . . . ?
C58 C57 C56 O6 -175.7(3) . . . . ?
Si3 O6 C56 C55 63.9(4) . . . . ?
Si3 O6 C56 C57 -121.8(3) . . . . ?
N11 N12 C65 C64 0.0(4) . . . . ?
Co2 N12 C65 C64 163.0(3) . . . . ?
O6 Si3 C70 C72 37.9(4) . . . . ?
C76 Si3 C70 C72 -76.0(4) . . . . ?
C73 Si3 C70 C72 159.8(3) . . . . ?
O6 Si3 C70 C71 167.3(3) . . . . ?
C76 Si3 C70 C71 53.5(4) . . . . ?
C73 Si3 C70 C71 -70.8(4) . . . . ?
O6 Si3 C76 C77 58.6(3) . . . . ?
C70 Si3 C76 C77 176.5(3) . . . . ?
C73 Si3 C76 C77 -58.5(3) . . . . ?
O6 Si3 C76 C78 -67.2(3) . . . . ?
C70 Si3 C76 C78 50.7(4) . . . . ?
C73 Si3 C76 C78 175.6(3) . . . . ?
N11 C63 C64 C65 0.6(4) . . . . ?
N12 C65 C64 C63 -0.3(5) . . . . ?
O6 Si3 C73 C75 87.8(3) . . . . ?
C70 Si3 C73 C75 -33.5(4) . . . . ?
C76 Si3 C73 C75 -160.2(3) . . . . ?
O6 Si3 C73 C74 -145.3(3) . . . . ?
C70 Si3 C73 C74 93.5(4) . . . . ?
C76 Si3 C73 C74 -33.2(4) . . . . ?
C24 Si1 O2 C4 -56.4(3) . . . . ?
C18 Si1 O2 C4 -177.3(3) . . . . ?
C21 Si1 O2 C4 64.9(3) . . . . ?
N8 Co1 O3 C27 18.2(4) . . . . ?
N4 Co1 O3 C27 -162.9(4) . . . . ?
N2 Co1 O3 C27 111.6(4) . . . . ?
N6 Co1 O3 C27 -67.3(4) . . . . ?
O3 Co1 N6 C39 -110.4(3) . . . . ?
O1 Co1 N6 C39 68.0(3) . . . . ?
N8 Co1 N6 C39 157.2(3) . . . . ?
N4 Co1 N6 C39 -22.5(3) . . . . ?
O3 Co1 N6 N5 51.8(2) . . . . ?
O1 Co1 N6 N5 -129.8(2) . . . . ?
N8 Co1 N6 N5 -40.6(2) . . . . ?
N4 Co1 N6 N5 139.6(2) . . . . ?
C9 C8 N1 N2 -0.2(4) . . . . ?
C9 C8 N1 C7 178.9(3) . . . . ?
N8 Co1 O1 C1 152.7(4) . . . . ?
N4 Co1 O1 C1 -26.2(4) . . . . ?
N2 Co1 O1 C1 59.4(4) . . . . ?
N6 Co1 O1 C1 -121.6(4) . . . . ?
O3 Co1 N4 C13 38.3(3) . . . . ?
O1 Co1 N4 C13 -140.6(3) . . . . ?
N2 Co1 N4 C13 132.8(3) . . . . ?
N6 Co1 N4 C13 -47.2(3) . . . . ?
O3 Co1 N4 N3 -118.4(2) . . . . ?
O1 Co1 N4 N3 62.7(2) . . . . ?
N2 Co1 N4 N3 -23.8(2) . . . . ?
N6 Co1 N4 N3 156.2(2) . . . . ?
C29 C28 C40 C41 4.3(5) . . . . ?
C27 C28 C40 C41 -179.4(3) . . . . ?
C29 C28 C40 C42 -114.2(4) . . . . ?
C27 C28 C40 C42 62.1(5) . . . . ?
C29 C28 C40 C43 124.3(4) . . . . ?
C27 C28 C40 C43 -59.5(4) . . . . ?
N5 N6 C39 C38 -0.5(4) . . . . ?
Co1 N6 C39 C38 163.5(3) . . . . ?
C37 C38 C39 N6 -0.1(4) . . . . ?
C12 C11 N3 N4 0.6(4) . . . . ?
C12 C11 N3 C7 -175.9(3) . . . . ?
C13 N4 N3 C11 -0.1(4) . . . . ?
Co1 N4 N3 C11 162.0(2) . . . . ?
C13 N4 N3 C7 176.6(3) . . . . ?
Co1 N4 N3 C7 -21.2(4) . . . . ?
C34 N7 N8 C36 -1.8(4) . . . . ?
C33 N7 N8 C36 -170.2(3) . . . . ?
C34 N7 N8 Co1 -169.4(2) . . . . ?
C33 N7 N8 Co1 22.1(4) . . . . ?
O3 Co1 N8 C36 134.8(3) . . . . ?
O1 Co1 N8 C36 -46.2(3) . . . . ?
N2 Co1 N8 C36 40.3(3) . . . . ?
N6 Co1 N8 C36 -139.7(3) . . . . ?
O3 Co1 N8 N7 -61.5(2) . . . . ?
O1 Co1 N8 N7 117.5(2) . . . . ?
N2 Co1 N8 N7 -156.0(2) . . . . ?
N6 Co1 N8 N7 24.0(2) . . . . ?
C27 C32 C31 C30 -1.4(5) . . . . ?
C33 C32 C31 C30 -178.5(3) . . . . ?
C32 C31 C30 C29 -3.4(5) . . . . ?
C32 C31 C30 O4 177.0(3) . . . . ?
C9 C10 N2 N1 -0.4(4) . . . . ?
C9 C10 N2 Co1 -168.8(2) . . . . ?
C8 N1 N2 C10 0.4(4) . . . . ?
C7 N1 N2 C10 -178.7(3) . . . . ?
C8 N1 N2 Co1 170.4(2) . . . . ?
C7 N1 N2 Co1 -8.6(4) . . . . ?
O3 Co1 N2 C10 -66.6(3) . . . . ?
O1 Co1 N2 C10 115.0(3) . . . . ?
N8 Co1 N2 C10 25.7(3) . . . . ?
N4 Co1 N2 C10 -154.5(3) . . . . ?
O3 Co1 N2 N1 126.6(2) . . . . ?
O1 Co1 N2 N1 -51.8(2) . . . . ?
N8 Co1 N2 N1 -141.1(2) . . . . ?
N4 Co1 N2 N1 38.6(2) . . . . ?
N3 N4 C13 C12 -0.5(4) . . . . ?
Co1 N4 C13 C12 -159.7(3) . . . . ?
O2 Si1 C24 C26 -169.4(3) . . . . ?
C18 Si1 C24 C26 -55.4(4) . . . . ?
C21 Si1 C24 C26 68.9(4) . . . . ?
O2 Si1 C24 C25 -42.0(4) . . . . ?
C18 Si1 C24 C25 71.9(4) . . . . ?
C21 Si1 C24 C25 -163.7(4) . . . . ?
N7 N8 C36 C35 1.9(4) . . . . ?
Co1 N8 C36 C35 167.4(3) . . . . ?
Co1 O1 C1 C2 163.6(3) . . . . ?
Co1 O1 C1 C6 -17.0(6) . . . . ?
N3 C11 C12 C13 -0.8(4) . . . . ?
N4 C13 C12 C11 0.8(5) . . . . ?
O2 Si1 C18 C19 -58.2(3) . . . . ?
C24 Si1 C18 C19 -176.4(3) . . . . ?
C21 Si1 C18 C19 59.6(3) . . . . ?
O2 Si1 C18 C20 66.7(3) . . . . ?
C24 Si1 C18 C20 -51.6(4) . . . . ?
C21 Si1 C18 C20 -175.5(3) . . . . ?
C34 N7 C33 N5 127.0(4) . . . . ?
N8 N7 C33 N5 -66.6(4) . . . . ?
C34 N7 C33 C32 -100.8(4) . . . . ?
N8 N7 C33 C32 65.5(4) . . . . ?
C31 C32 C33 N5 -129.1(3) . . . . ?
C27 C32 C33 N5 53.9(4) . . . . ?
C31 C32 C33 N7 101.2(3) . . . . ?
C27 C32 C33 N7 -75.9(4) . . . . ?
N8 C36 C35 C34 -1.3(5) . . . . ?
C39 N6 N5 C37 0.9(4) . . . . ?
Co1 N6 N5 C37 -165.7(2) . . . . ?
C39 N6 N5 C33 178.3(3) . . . . ?
Co1 N6 N5 C33 11.7(4) . . . . ?
N7 C33 N5 N6 46.4(4) . . . . ?
C32 C33 N5 N6 -84.8(4) . . . . ?
N7 C33 N5 C37 -136.6(3) . . . . ?
C32 C33 N5 C37 92.3(4) . . . . ?
Co1 O3 C27 C32 24.7(6) . . . . ?
Co1 O3 C27 C28 -156.2(3) . . . . ?
C31 C32 C27 O3 -176.1(3) . . . . ?
C33 C32 C27 O3 0.7(5) . . . . ?
C31 C32 C27 C28 4.7(5) . . . . ?
C33 C32 C27 C28 -178.4(3) . . . . ?
C29 C28 C27 O3 177.5(3) . . . . ?
C40 C28 C27 O3 1.2(5) . . . . ?
C29 C28 C27 C32 -3.4(5) . . . . ?
C40 C28 C27 C32 -179.6(3) . . . . ?
C39 C38 C37 N5 0.6(4) . . . . ?
N6 N5 C37 C38 -0.9(4) . . . . ?
C33 N5 C37 C38 -178.3(3) . . . . ?
N2 N1 C7 N3 -47.9(4) . . . . ?
C8 N1 C7 N3 133.2(3) . . . . ?
N2 N1 C7 C6 83.8(3) . . . . ?
C8 N1 C7 C6 -95.2(4) . . . . ?
C11 N3 C7 N1 -117.8(4) . . . . ?
N4 N3 C7 N1 66.0(4) . . . . ?
C11 N3 C7 C6 110.5(4) . . . . ?
N4 N3 C7 C6 -65.7(4) . . . . ?
C4 C3 C2 C1 0.8(5) . . . . ?
C4 C3 C2 C14 -178.6(3) . . . . ?
O1 C1 C2 C3 179.7(3) . . . . ?
C6 C1 C2 C3 0.3(5) . . . . ?
O1 C1 C2 C14 -0.9(5) . . . . ?
C6 C1 C2 C14 179.7(3) . . . . ?
C6 C5 C4 O2 175.0(3) . . . . ?
C6 C5 C4 C3 0.3(5) . . . . ?
Si1 O2 C4 C5 119.8(3) . . . . ?
Si1 O2 C4 C3 -65.7(4) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C2 C3 C4 O2 -175.7(3) . . . . ?
C3 C2 C14 C17 1.6(5) . . . . ?
C1 C2 C14 C17 -177.8(3) . . . . ?
C3 C2 C14 C15 -119.3(4) . . . . ?
C1 C2 C14 C15 61.3(4) . . . . ?
C3 C2 C14 C16 119.3(4) . . . . ?
C1 C2 C14 C16 -60.1(5) . . . . ?
C4 C5 C6 C1 0.9(5) . . . . ?
C4 C5 C6 C7 -178.9(3) . . . . ?
O1 C1 C6 C5 179.5(3) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
O1 C1 C6 C7 -0.8(5) . . . . ?
C2 C1 C6 C7 178.6(3) . . . . ?
N1 C7 C6 C5 122.1(3) . . . . ?
N3 C7 C6 C5 -108.3(3) . . . . ?
N1 C7 C6 C1 -57.6(4) . . . . ?
N3 C7 C6 C1 71.9(4) . . . . ?
N1 C8 C9 C10 -0.1(4) . . . . ?
N2 C10 C9 C8 0.3(4) . . . . ?
N8 N7 C34 C35 1.0(4) . . . . ?
C33 N7 C34 C35 168.5(3) . . . . ?
C36 C35 C34 N7 0.2(4) . . . . ?
C31 C30 C29 C28 4.8(5) . . . . ?
O4 C30 C29 C28 -175.7(3) . . . . ?
C27 C28 C29 C30 -1.3(5) . . . . ?
C40 C28 C29 C30 175.0(3) . . . . ?
C31 C30 O4 Si2 -113.3(3) . . . . ?
C29 C30 O4 Si2 67.2(4) . . . . ?
O2 Si1 C21 C22 -86.3(3) . . . . ?
C24 Si1 C21 C22 34.9(4) . . . . ?
C18 Si1 C21 C22 161.0(3) . . . . ?
O2 Si1 C21 C23 147.0(3) . . . . ?
C24 Si1 C21 C23 -91.8(4) . . . . ?
C18 Si1 C21 C23 34.3(4) . . . . ?
C30 O4 Si2 C50' 171.6(6) . . . . ?
C30 O4 Si2 C44 45.0(4) . . . . ?
C30 O4 Si2 C47 -74.1(3) . . . . ?
C30 O4 Si2 C50 157.5(5) . . . . ?
O4 Si2 C47 C48 179.0(5) . . . . ?
C50' Si2 C47 C48 -62.0(7) . . . . ?
C44 Si2 C47 C48 58.0(6) . . . . ?
C50 Si2 C47 C48 -68.0(8) . . . . ?
O4 Si2 C47 C49 -48.3(5) . . . . ?
C50' Si2 C47 C49 70.7(6) . . . . ?
C44 Si2 C47 C49 -169.3(4) . . . . ?
C50 Si2 C47 C49 64.7(7) . . . . ?
O4 Si2 C44 C46 55.6(5) . . . . ?
C50' Si2 C44 C46 -70.3(7) . . . . ?
C47 Si2 C44 C46 175.4(5) . . . . ?
C50 Si2 C44 C46 -50.3(8) . . . . ?
O4 Si2 C44 C45 -73.9(5) . . . . ?
C50' Si2 C44 C45 160.3(6) . . . . ?
C47 Si2 C44 C45 46.0(5) . . . . ?
C50 Si2 C44 C45 -179.8(8) . . . . ?
O4 Si2 C50 C51 -167.3(13) . . . . ?
C50' Si2 C50 C51 56(2) . . . . ?
C44 Si2 C50 C51 -52.1(15) . . . . ?
C47 Si2 C50 C51 74.0(14) . . . . ?
O4 Si2 C50 C52 62.7(13) . . . . ?
C50' Si2 C50 C52 -74(2) . . . . ?
C44 Si2 C50 C52 177.9(11) . . . . ?
C47 Si2 C50 C52 -55.9(15) . . . . ?
O4 Si2 C50' C52' -28.2(15) . . . . ?
C44 Si2 C50' C52' 97.6(13) . . . . ?
C47 Si2 C50' C52' -145.7(13) . . . . ?
C50 Si2 C50' C52' 18.7(18) . . . . ?
O4 Si2 C50' C51' -155.1(11) . . . . ?
C44 Si2 C50' C51' -29.4(13) . . . . ?
C47 Si2 C50' C51' 87.3(12) . . . . ?
C50 Si2 C50' C51' -108(3) . . . . ?
