#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/78/4307859.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_4307859
loop_
_publ_author_name
'Hendrik van Rensburg'
'Robert P. Tooze'
'Douglas F. Foster'
'Stefanus Otto'
_publ_contact_author
;
      Stefanus Otto
      Sasol Technology Research & Development      
      P.O. Box 1
      Sasolburg
      1947
      South Africa
;
_publ_contact_author_email       Fanie.otto@sasol.com
_publ_contact_author_fax         Intl-27-11-5223218
_publ_contact_author_phone       Intl-27-16-9604456
_publ_section_title
;
Synthesis and Characterization of a Novel Cobalt Carbonyl N-Heterocyclic
Carbene Salt. Crystal Structure of [Co(CO)3(IMes)2]+[Co(CO)4]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1963
_journal_page_last               1965
_journal_paper_doi               10.1021/ic062368o
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C50.50 H51 Co2 N4 O7'
_chemical_formula_sum            'C50.5 H51 Co2 N4 O7'
_chemical_formula_weight         943.81
_chemical_name_systematic
; 
Di[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]tricarbonylcobalt(1+) 
Tetracarbonylcobaltate(1-) cyclohexane solvate
;
_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                108.352(3)
_cell_angle_beta                 98.820(3)
_cell_angle_gamma                90.829(4)
_cell_formula_units_Z            2
_cell_length_a                   11.554(2)
_cell_length_b                   11.940(2)
_cell_length_c                   18.039(3)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      12
_cell_volume                     2328.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      125(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14967
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0014(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8362
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0816P)²+2.3054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                5563
_reflns_number_total             8362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062368osi20061214_110823.cif
_cod_data_source_block           sasol33
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi scan' changed
to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measurted' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2328.9(8)
_cod_original_formula_sum        'C50.50 H51 Co2 N4 O7'
_cod_database_code               4307859
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.23827(5) 0.63068(6) 0.26486(3) 0.01990(18) Uani 1 d . . .
C1 C 0.1903(4) 0.6355(4) 0.1668(3) 0.0279(11) Uani 1 d . . .
O1 O 0.1596(3) 0.6264(3) 0.1015(2) 0.0426(10) Uani 1 d . . .
C2 C 0.2176(4) 0.6982(5) 0.3643(3) 0.0282(11) Uani 1 d . . .
O2 O 0.2126(3) 0.7396(4) 0.4301(2) 0.0404(10) Uani 1 d . . .
C3 C 0.3407(5) 0.5162(5) 0.2529(5) 0.061(2) Uani 1 d . . .
O3 O 0.4086(4) 0.4446(4) 0.2396(4) 0.109(3) Uani 1 d . . .
C11 C 0.0943(3) 0.5255(4) 0.2441(2) 0.0170(9) Uani 1 d . . .
N11 N -0.0113(3) 0.5549(3) 0.2669(2) 0.0200(8) Uani 1 d . . .
C12 C -0.0923(4) 0.4590(4) 0.2400(3) 0.0270(11) Uani 1 d . . .
H12 H -0.1713 0.4584 0.2487 0.032 Uiso 1 calc R . .
C13 C -0.0381(4) 0.3668(4) 0.1994(3) 0.0299(11) Uani 1 d . . .
H13 H -0.0714 0.2883 0.1737 0.036 Uiso 1 calc R . .
N12 N 0.0754(3) 0.4075(3) 0.2020(2) 0.0215(8) Uani 1 d . . .
C14 C -0.0460(3) 0.6678(4) 0.3121(3) 0.0197(9) Uani 1 d . . .
C15 C -0.0531(4) 0.6890(4) 0.3909(3) 0.0228(10) Uani 1 d . . .
C16 C -0.0941(4) 0.7952(4) 0.4322(3) 0.0234(10) Uani 1 d . . .
H16 H -0.0983 0.8115 0.4868 0.028 Uiso 1 calc R . .
C17 C -0.1296(4) 0.8795(4) 0.3953(3) 0.0221(10) Uani 1 d . . .
C18 C -0.1255(4) 0.8525(4) 0.3157(3) 0.0233(10) Uani 1 d . . .
H18 H -0.1512 0.9081 0.2899 0.028 Uiso 1 calc R . .
C19 C -0.0851(3) 0.7467(4) 0.2715(2) 0.0213(10) Uani 1 d . . .
C110 C -0.0206(4) 0.5991(5) 0.4319(3) 0.0321(12) Uani 1 d . . .
H10A H -0.0066 0.6381 0.4894 0.048 Uiso 1 calc R . .
H10B H 0.0507 0.5628 0.4154 0.048 Uiso 1 calc R . .
H10C H -0.0849 0.5378 0.4177 0.048 Uiso 1 calc R . .
C111 C -0.1707(4) 0.9950(5) 0.4419(3) 0.0326(12) Uani 1 d . . .
H11A H -0.1041 1.0433 0.4793 0.049 Uiso 1 calc R . .
H11B H -0.2308 0.9804 0.4712 0.049 Uiso 1 calc R . .
H11C H -0.2039 1.0371 0.4057 0.049 Uiso 1 calc R . .
C112 C -0.0896(4) 0.7182(5) 0.1836(3) 0.0290(11) Uani 1 d . . .
H12A H -0.1578 0.7526 0.1618 0.044 Uiso 1 calc R . .
H12B H -0.0964 0.6322 0.1583 0.044 Uiso 1 calc R . .
H12C H -0.0177 0.7513 0.1736 0.044 Uiso 1 calc R . .
C113 C 0.1554(4) 0.3283(4) 0.1613(3) 0.0220(10) Uani 1 d . . .
C114 C 0.1554(4) 0.3095(4) 0.0811(3) 0.0258(10) Uani 1 d . . .
C115 C 0.2359(4) 0.2348(4) 0.0457(3) 0.0277(11) Uani 1 d . . .
H115 H 0.2410 0.2243 -0.0081 0.033 Uiso 1 calc R . .
C116 C 0.3091(4) 0.1751(4) 0.0861(3) 0.0268(11) Uani 1 d . . .
C117 C 0.3000(4) 0.1888(4) 0.1635(3) 0.0251(10) Uani 1 d . . .
H117 H 0.3476 0.1449 0.1906 0.030 Uiso 1 calc R . .
C118 C 0.2230(4) 0.2653(4) 0.2038(3) 0.0224(10) Uani 1 d . . .
C119 C 0.0696(4) 0.3638(5) 0.0329(3) 0.0356(13) Uani 1 d . . .
H19A H 0.1123 0.4032 0.0041 0.053 Uiso 1 calc R . .
H19B H 0.0266 0.4218 0.0681 0.053 Uiso 1 calc R . .
H19C H 0.0141 0.3018 -0.0050 0.053 Uiso 1 calc R . .
C120 C 0.3945(4) 0.0924(5) 0.0443(3) 0.0376(13) Uani 1 d . . .
H20A H 0.4569 0.0800 0.0837 0.056 Uiso 1 calc R . .
H20B H 0.4290 0.1276 0.0097 0.056 Uiso 1 calc R . .
H20C H 0.3528 0.0164 0.0125 0.056 Uiso 1 calc R . .
C121 C 0.2148(4) 0.2801(5) 0.2885(3) 0.0304(11) Uani 1 d . . .
H21A H 0.2694 0.2294 0.3077 0.046 Uiso 1 calc R . .
H21B H 0.1345 0.2578 0.2923 0.046 Uiso 1 calc R . .
H21C H 0.2352 0.3629 0.3208 0.046 Uiso 1 calc R . .
C21 C 0.3609(3) 0.7604(4) 0.2858(2) 0.0185(9) Uani 1 d . . .
N21 N 0.3503(3) 0.8586(3) 0.2632(2) 0.0214(8) Uani 1 d . . .
C22 C 0.4538(4) 0.9300(5) 0.2866(3) 0.0310(11) Uani 1 d . . .
H22 H 0.4672 1.0027 0.2772 0.037 Uiso 1 calc R . .
C23 C 0.5314(4) 0.8763(5) 0.3251(3) 0.0307(11) Uani 1 d . . .
H23 H 0.6106 0.9036 0.3478 0.037 Uiso 1 calc R . .
N22 N 0.4743(3) 0.7735(3) 0.3254(2) 0.0233(9) Uani 1 d . . .
C24 C 0.2481(4) 0.8946(4) 0.2213(2) 0.0200(9) Uani 1 d . . .
C25 C 0.2451(4) 0.8781(4) 0.1406(3) 0.0248(10) Uani 1 d . . .
C26 C 0.1481(4) 0.9189(4) 0.1019(3) 0.0261(11) Uani 1 d . . .
H26 H 0.1424 0.9075 0.0469 0.031 Uiso 1 calc R . .
C27 C 0.0611(4) 0.9748(4) 0.1409(3) 0.0222(10) Uani 1 d . . .
C28 C 0.0710(4) 0.9938(4) 0.2214(3) 0.0242(10) Uani 1 d . . .
H28 H 0.0124 1.0349 0.2488 0.029 Uiso 1 calc R . .
C29 C 0.1650(4) 0.9544(4) 0.2641(3) 0.0242(10) Uani 1 d . . .
C210 C 0.3413(4) 0.8214(5) 0.0977(3) 0.0335(12) Uani 1 d . . .
H10D H 0.3145 0.7994 0.0404 0.050 Uiso 1 calc R . .
H10E H 0.3619 0.7505 0.1117 0.050 Uiso 1 calc R . .
H10F H 0.4104 0.8774 0.1128 0.050 Uiso 1 calc R . .
C211 C -0.0398(4) 1.0225(5) 0.0982(3) 0.0304(11) Uani 1 d . . .
H11D H -0.0096 1.0862 0.0814 0.046 Uiso 1 calc R . .
H11E H -0.0961 1.0533 0.1339 0.046 Uiso 1 calc R . .
H11F H -0.0789 0.9588 0.0516 0.046 Uiso 1 calc R . .
C212 C 0.1743(5) 0.9807(5) 0.3511(3) 0.0347(12) Uani 1 d . . .
H12D H 0.1343 0.9159 0.3618 0.052 Uiso 1 calc R . .
H12E H 0.1374 1.0545 0.3735 0.052 Uiso 1 calc R . .
H12F H 0.2572 0.9890 0.3753 0.052 Uiso 1 calc R . .
C213 C 0.5326(4) 0.6990(4) 0.3663(3) 0.0245(10) Uani 1 d . . .
C214 C 0.5300(4) 0.7250(4) 0.4469(3) 0.0254(10) Uani 1 d . . .
C215 C 0.5862(4) 0.6503(5) 0.4849(3) 0.0285(11) Uani 1 d . . .
H215 H 0.5845 0.6649 0.5396 0.034 Uiso 1 calc R . .
C216 C 0.6448(4) 0.5544(5) 0.4441(3) 0.0297(11) Uani 1 d . . .
C217 C 0.6504(4) 0.5369(5) 0.3652(3) 0.0295(11) Uani 1 d . . .
H217 H 0.6916 0.4729 0.3375 0.035 Uiso 1 calc R . .
C218 C 0.5974(4) 0.6105(4) 0.3251(3) 0.0252(10) Uani 1 d . . .
C219 C 0.4751(4) 0.8315(5) 0.4942(3) 0.0337(12) Uani 1 d . . .
H19D H 0.5369 0.8914 0.5271 0.050 Uiso 1 calc R . .
H19E H 0.4276 0.8085 0.5283 0.050 Uiso 1 calc R . .
H19F H 0.4250 0.8641 0.4582 0.050 Uiso 1 calc R . .
C220 C 0.7014(4) 0.4737(5) 0.4864(3) 0.0373(13) Uani 1 d . . .
H20D H 0.7277 0.4050 0.4479 0.056 Uiso 1 calc R . .
H20E H 0.6445 0.4471 0.5133 0.056 Uiso 1 calc R . .
H20F H 0.7690 0.5165 0.5254 0.056 Uiso 1 calc R . .
C221 C 0.6123(5) 0.5945(5) 0.2411(3) 0.0392(13) Uani 1 d . . .
H22D H 0.5424 0.6189 0.2135 0.059 Uiso 1 calc R . .
H22E H 0.6228 0.5111 0.2140 0.059 Uiso 1 calc R . .
H22F H 0.6814 0.6430 0.2411 0.059 Uiso 1 calc R . .
Co2 Co 0.69804(5) 0.16299(6) 0.24220(4) 0.02564(19) Uani 1 d . . .
C4 C 0.6822(4) 0.0092(5) 0.1938(3) 0.0312(11) Uani 1 d . . .
O4 O 0.6716(3) -0.0914(4) 0.1611(2) 0.0440(10) Uani 1 d . . .
C5 C 0.5848(4) 0.2122(5) 0.2978(3) 0.0296(11) Uani 1 d . . .
O5 O 0.5111(3) 0.2439(4) 0.3342(2) 0.0416(9) Uani 1 d . . .
C6 C 0.8328(4) 0.2040(5) 0.3080(3) 0.0314(12) Uani 1 d . . .
O6 O 0.9205(3) 0.2314(4) 0.3513(2) 0.0487(11) Uani 1 d . . .
C7 C 0.6872(4) 0.2300(5) 0.1671(3) 0.0347(12) Uani 1 d . . .
O7 O 0.6781(4) 0.2737(4) 0.1184(2) 0.0541(11) Uani 1 d . . .
CS1 C 0.5388(9) 0.6006(9) 0.0286(7) 0.047(3) Uani 0.50 d PD . .
HS1A H 0.4927 0.6275 -0.0128 0.056 Uiso 0.50 calc PR . .
HS1B H 0.5944 0.6677 0.0619 0.056 Uiso 0.50 calc PR . .
CS2 C 0.4549(8) 0.5816(9) 0.0800(6) 0.044(3) Uani 0.50 d PD . .
HS2A H 0.4911 0.5547 0.1242 0.053 Uiso 0.50 calc PR . .
HS2B H 0.4051 0.6484 0.0982 0.053 Uiso 0.50 calc PR . .
CS3 C 0.3977(14) 0.4841(15) 0.0078(11) 0.123(9) Uani 0.50 d PD . .
HS3A H 0.3325 0.4460 0.0229 0.148 Uiso 0.50 calc PR . .
HS3B H 0.3619 0.5211 -0.0315 0.148 Uiso 0.50 calc PR . .
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'
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 Co1 C1 141.4(2) . . ?
C2 Co1 C3 113.9(3) . . ?
C1 Co1 C3 104.7(3) . . ?
C2 Co1 C11 90.38(19) . . ?
C1 Co1 C11 84.70(18) . . ?
C3 Co1 C11 96.7(2) . . ?
C2 Co1 C21 86.26(19) . . ?
C1 Co1 C21 91.31(19) . . ?
C3 Co1 C21 94.4(2) . . ?
C11 Co1 C21 168.87(17) . . ?
O1 C1 Co1 173.1(4) . . ?
O2 C2 Co1 174.9(4) . . ?
O3 C3 Co1 174.3(8) . . ?
N11 C11 N12 103.2(3) . . ?
N11 C11 Co1 127.9(3) . . ?
N12 C11 Co1 128.9(3) . . ?
C11 N11 C12 111.7(4) . . ?
C11 N11 C14 129.1(4) . . ?
C12 N11 C14 119.2(3) . . ?
C13 C12 N11 106.9(4) . . ?
C13 C12 H12 126.6 . . ?
N11 C12 H12 126.6 . . ?
C12 C13 N12 106.9(4) . . ?
C12 C13 H13 126.5 . . ?
N12 C13 H13 126.5 . . ?
C11 N12 C13 111.3(4) . . ?
C11 N12 C113 128.7(3) . . ?
C13 N12 C113 120.0(4) . . ?
C15 C14 C19 122.3(4) . . ?
C15 C14 N11 119.2(4) . . ?
C19 C14 N11 118.1(4) . . ?
C14 C15 C16 118.4(4) . . ?
C14 C15 C110 121.8(4) . . ?
C16 C15 C110 119.8(4) . . ?
C15 C16 C17 121.5(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 118.1(4) . . ?
C18 C17 C111 121.5(4) . . ?
C16 C17 C111 120.4(4) . . ?
C17 C18 C19 122.5(4) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C14 117.1(4) . . ?
C18 C19 C112 120.3(4) . . ?
C14 C19 C112 122.6(4) . . ?
C15 C110 H10A 109.5 . . ?
C15 C110 H10B 109.5 . . ?
H10A C110 H10B 109.5 . . ?
C15 C110 H10C 109.5 . . ?
H10A C110 H10C 109.5 . . ?
H10B C110 H10C 109.5 . . ?
C17 C111 H11A 109.5 . . ?
C17 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C17 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C19 C112 H12A 109.5 . . ?
C19 C112 H12B 109.5 . . ?
H12A C112 H12B 109.5 . . ?
C19 C112 H12C 109.5 . . ?
H12A C112 H12C 109.5 . . ?
H12B C112 H12C 109.5 . . ?
C114 C113 C118 122.7(4) . . ?
C114 C113 N12 119.8(4) . . ?
C118 C113 N12 117.2(4) . . ?
C115 C114 C113 117.2(4) . . ?
C115 C114 C119 120.3(4) . . ?
C113 C114 C119 122.4(4) . . ?
C116 C115 C114 122.2(4) . . ?
C116 C115 H115 118.9 . . ?
C114 C115 H115 118.9 . . ?
C117 C116 C115 118.8(4) . . ?
C117 C116 C120 120.9(4) . . ?
C115 C116 C120 120.2(4) . . ?
C116 C117 C118 122.2(4) . . ?
C116 C117 H117 118.9 . . ?
C118 C117 H117 118.9 . . ?
C117 C118 C113 116.5(4) . . ?
C117 C118 C121 121.6(4) . . ?
C113 C118 C121 121.9(4) . . ?
C114 C119 H19A 109.5 . . ?
C114 C119 H19B 109.5 . . ?
H19A C119 H19B 109.5 . . ?
C114 C119 H19C 109.5 . . ?
H19A C119 H19C 109.5 . . ?
H19B C119 H19C 109.5 . . ?
C116 C120 H20A 109.5 . . ?
C116 C120 H20B 109.5 . . ?
H20A C120 H20B 109.5 . . ?
C116 C120 H20C 109.5 . . ?
H20A C120 H20C 109.5 . . ?
H20B C120 H20C 109.5 . . ?
C118 C121 H21A 109.5 . . ?
C118 C121 H21B 109.5 . . ?
H21A C121 H21B 109.5 . . ?
C118 C121 H21C 109.5 . . ?
H21A C121 H21C 109.5 . . ?
H21B C121 H21C 109.5 . . ?
N21 C21 N22 103.5(4) . . ?
N21 C21 Co1 126.9(3) . . ?
N22 C21 Co1 129.6(3) . . ?
C21 N21 C22 111.7(4) . . ?
C21 N21 C24 128.5(4) . . ?
C22 N21 C24 119.7(4) . . ?
C23 C22 N21 106.6(4) . . ?
C23 C22 H22 126.7 . . ?
N21 C22 H22 126.7 . . ?
C22 C23 N22 107.0(4) . . ?
C22 C23 H23 126.5 . . ?
N22 C23 H23 126.5 . . ?
C21 N22 C23 111.0(4) . . ?
C21 N22 C213 128.3(4) . . ?
C23 N22 C213 120.6(4) . . ?
C29 C24 C25 123.3(4) . . ?
C29 C24 N21 118.8(4) . . ?
C25 C24 N21 117.5(4) . . ?
C24 C25 C26 116.7(4) . . ?
C24 C25 C210 121.9(4) . . ?
C26 C25 C210 121.4(4) . . ?
C27 C26 C25 122.2(4) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 C211 120.9(4) . . ?
C28 C27 C211 120.1(4) . . ?
C27 C28 C29 122.2(4) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C24 C29 C28 116.6(4) . . ?
C24 C29 C212 123.0(4) . . ?
C28 C29 C212 120.3(4) . . ?
C25 C210 H10D 109.5 . . ?
C25 C210 H10E 109.5 . . ?
H10D C210 H10E 109.5 . . ?
C25 C210 H10F 109.5 . . ?
H10D C210 H10F 109.5 . . ?
H10E C210 H10F 109.5 . . ?
C27 C211 H11D 109.5 . . ?
C27 C211 H11E 109.5 . . ?
H11D C211 H11E 109.5 . . ?
C27 C211 H11F 109.5 . . ?
H11D C211 H11F 109.5 . . ?
H11E C211 H11F 109.5 . . ?
C29 C212 H12D 109.5 . . ?
C29 C212 H12E 109.5 . . ?
H12D C212 H12E 109.5 . . ?
C29 C212 H12F 109.5 . . ?
H12D C212 H12F 109.5 . . ?
H12E C212 H12F 109.5 . . ?
C218 C213 C214 122.9(4) . . ?
C218 C213 N22 118.3(4) . . ?
C214 C213 N22 118.6(4) . . ?
C213 C214 C215 117.4(4) . . ?
C213 C214 C219 123.0(4) . . ?
C215 C214 C219 119.6(4) . . ?
C214 C215 C216 121.4(4) . . ?
C214 C215 H215 119.3 . . ?
C216 C215 H215 119.3 . . ?
C217 C216 C215 118.7(4) . . ?
C217 C216 C220 121.4(5) . . ?
C215 C216 C220 120.0(5) . . ?
C216 C217 C218 122.0(5) . . ?
C216 C217 H217 119.0 . . ?
C218 C217 H217 119.0 . . ?
C213 C218 C217 117.3(4) . . ?
C213 C218 C221 122.0(4) . . ?
C217 C218 C221 120.7(4) . . ?
C214 C219 H19D 109.5 . . ?
C214 C219 H19E 109.5 . . ?
H19D C219 H19E 109.5 . . ?
C214 C219 H19F 109.5 . . ?
H19D C219 H19F 109.5 . . ?
H19E C219 H19F 109.5 . . ?
C216 C220 H20D 109.5 . . ?
C216 C220 H20E 109.5 . . ?
H20D C220 H20E 109.5 . . ?
C216 C220 H20F 109.5 . . ?
H20D C220 H20F 109.5 . . ?
H20E C220 H20F 109.5 . . ?
C218 C221 H22D 109.5 . . ?
C218 C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
C218 C221 H22F 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
C4 Co2 C5 111.8(2) . . ?
C4 Co2 C6 111.0(2) . . ?
C5 Co2 C6 107.5(2) . . ?
C4 Co2 C7 106.5(2) . . ?
C5 Co2 C7 108.0(2) . . ?
C6 Co2 C7 112.1(2) . . ?
O4 C4 Co2 179.1(5) . . ?
O5 C5 Co2 179.7(4) . . ?
O6 C6 Co2 179.5(4) . . ?
O7 C7 Co2 178.8(5) . . ?
CS3 CS1 CS2 122.2(14) 2_665 . ?
CS3 CS1 CS3 91.7(11) 2_665 . ?
CS2 CS1 CS3 47.2(5) . . ?
CS3 CS1 HS1A 106.8 2_665 . ?
CS2 CS1 HS1A 106.8 . . ?
CS3 CS1 HS1A 84.5 . . ?
CS3 CS1 HS1B 106.8 2_665 . ?
CS2 CS1 HS1B 106.8 . . ?
CS3 CS1 HS1B 154.0 . . ?
HS1A CS1 HS1B 106.6 . . ?
CS3 CS2 CS1 85.6(11) . . ?
CS3 CS2 HS2A 114.4 . . ?
CS1 CS2 HS2A 114.4 . . ?
CS3 CS2 HS2B 114.4 . . ?
CS1 CS2 HS2B 114.4 . . ?
HS2A CS2 HS2B 111.5 . . ?
CS1 CS3 CS2 119.5(13) 2_665 . ?
CS1 CS3 CS1 88.3(11) 2_665 . ?
CS2 CS3 CS1 47.2(5) . . ?
CS1 CS3 HS3A 107.4 2_665 . ?
CS2 CS3 HS3A 107.4 . . ?
CS1 CS3 HS3A 154.6 . . ?
CS1 CS3 HS3B 107.4 2_665 . ?
CS2 CS3 HS3B 107.4 . . ?
CS1 CS3 HS3B 86.3 . . ?
HS3A CS3 HS3B 107.0 . . ?
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 C2 1.776(5) . ?
Co1 C1 1.790(5) . ?
Co1 C3 1.804(6) . ?
Co1 C11 1.984(4) . ?
Co1 C21 1.988(4) . ?
C1 O1 1.146(6) . ?
C2 O2 1.144(5) . ?
C3 O3 1.163(7) . ?
C11 N11 1.363(5) . ?
C11 N12 1.370(6) . ?
N11 C12 1.379(6) . ?
N11 C14 1.437(5) . ?
C12 C13 1.339(7) . ?
C12 H12 0.9500 . ?
C13 N12 1.381(5) . ?
C13 H13 0.9500 . ?
N12 C113 1.444(5) . ?
C14 C15 1.380(6) . ?
C14 C19 1.404(6) . ?
C15 C16 1.385(6) . ?
C15 C110 1.506(7) . ?
C16 C17 1.405(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(6) . ?
C17 C111 1.498(6) . ?
C18 C19 1.396(6) . ?
C18 H18 0.9500 . ?
C19 C112 1.505(6) . ?
C110 H10A 0.9800 . ?
C110 H10B 0.9800 . ?
C110 H10C 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H12A 0.9800 . ?
C112 H12B 0.9800 . ?
C112 H12C 0.9800 . ?
C113 C114 1.392(6) . ?
C113 C118 1.401(6) . ?
C114 C115 1.383(6) . ?
C114 C119 1.507(6) . ?
C115 C116 1.382(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.375(7) . ?
C116 C120 1.519(6) . ?
C117 C118 1.399(6) . ?
C117 H117 0.9500 . ?
C118 C121 1.499(6) . ?
C119 H19A 0.9800 . ?
C119 H19B 0.9800 . ?
C119 H19C 0.9800 . ?
C120 H20A 0.9800 . ?
C120 H20B 0.9800 . ?
C120 H20C 0.9800 . ?
C121 H21A 0.9800 . ?
C121 H21B 0.9800 . ?
C121 H21C 0.9800 . ?
C21 N21 1.360(6) . ?
C21 N22 1.373(5) . ?
N21 C22 1.388(6) . ?
N21 C24 1.447(5) . ?
C22 C23 1.343(7) . ?
C22 H22 0.9500 . ?
C23 N22 1.387(6) . ?
C23 H23 0.9500 . ?
N22 C213 1.439(6) . ?
C24 C29 1.388(6) . ?
C24 C25 1.400(6) . ?
C25 C26 1.404(6) . ?
C25 C210 1.501(6) . ?
C26 C27 1.376(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(6) . ?
C27 C211 1.516(6) . ?
C28 C29 1.408(6) . ?
C28 H28 0.9500 . ?
C29 C212 1.487(7) . ?
C210 H10D 0.9800 . ?
C210 H10E 0.9800 . ?
C210 H10F 0.9800 . ?
C211 H11D 0.9800 . ?
C211 H11E 0.9800 . ?
C211 H11F 0.9800 . ?
C212 H12D 0.9800 . ?
C212 H12E 0.9800 . ?
C212 H12F 0.9800 . ?
C213 C218 1.388(6) . ?
C213 C214 1.394(7) . ?
C214 C215 1.397(6) . ?
C214 C219 1.500(7) . ?
C215 C216 1.398(7) . ?
C215 H215 0.9500 . ?
C216 C217 1.383(7) . ?
C216 C220 1.506(7) . ?
C217 C218 1.398(7) . ?
C217 H217 0.9500 . ?
C218 C221 1.503(7) . ?
C219 H19D 0.9800 . ?
C219 H19E 0.9800 . ?
C219 H19F 0.9800 . ?
C220 H20D 0.9800 . ?
C220 H20E 0.9800 . ?
C220 H20F 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
Co2 C4 1.761(6) . ?
Co2 C5 1.765(5) . ?
Co2 C6 1.765(5) . ?
Co2 C7 1.767(6) . ?
C4 O4 1.155(6) . ?
C5 O5 1.150(6) . ?
C6 O6 1.154(6) . ?
C7 O7 1.148(6) . ?
CS1 CS3 1.321(18) 2_665 ?
CS1 CS2 1.4997(11) . ?
CS1 CS3 2.04(2) . ?
CS1 HS1A 0.9900 . ?
CS1 HS1B 0.9900 . ?
CS2 CS3 1.4993(11) . ?
CS2 HS2A 0.9900 . ?
CS2 HS2B 0.9900 . ?
CS3 CS1 1.321(18) 2_665 ?
CS3 HS3A 0.9900 . ?
CS3 HS3B 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 Co1 C1 O1 -140(3) . . . . ?
C3 Co1 C1 O1 39(4) . . . . ?
C11 Co1 C1 O1 -56(3) . . . . ?
C21 Co1 C1 O1 134(3) . . . . ?
C1 Co1 C2 O2 -153(5) . . . . ?
C3 Co1 C2 O2 28(5) . . . . ?
C11 Co1 C2 O2 125(5) . . . . ?
C21 Co1 C2 O2 -65(5) . . . . ?
C2 Co1 C3 O3 -153(5) . . . . ?
C1 Co1 C3 O3 27(5) . . . . ?
C11 Co1 C3 O3 113(5) . . . . ?
C21 Co1 C3 O3 -66(5) . . . . ?
C2 Co1 C11 N11 43.4(4) . . . . ?
C1 Co1 C11 N11 -98.2(4) . . . . ?
C3 Co1 C11 N11 157.6(4) . . . . ?
C21 Co1 C11 N11 -28.8(11) . . . . ?
C2 Co1 C11 N12 -138.5(4) . . . . ?
C1 Co1 C11 N12 79.9(4) . . . . ?
C3 Co1 C11 N12 -24.4(5) . . . . ?
C21 Co1 C11 N12 149.2(7) . . . . ?
N12 C11 N11 C12 0.0(5) . . . . ?
Co1 C11 N11 C12 178.5(3) . . . . ?
N12 C11 N11 C14 -179.2(4) . . . . ?
Co1 C11 N11 C14 -0.7(6) . . . . ?
C11 N11 C12 C13 0.0(5) . . . . ?
C14 N11 C12 C13 179.2(4) . . . . ?
N11 C12 C13 N12 0.0(5) . . . . ?
N11 C11 N12 C13 0.0(5) . . . . ?
Co1 C11 N12 C13 -178.4(3) . . . . ?
N11 C11 N12 C113 178.2(4) . . . . ?
Co1 C11 N12 C113 -0.2(7) . . . . ?
C12 C13 N12 C11 0.0(5) . . . . ?
C12 C13 N12 C113 -178.4(4) . . . . ?
C11 N11 C14 C15 -102.8(5) . . . . ?
C12 N11 C14 C15 78.0(5) . . . . ?
C11 N11 C14 C19 84.9(5) . . . . ?
C12 N11 C14 C19 -94.3(5) . . . . ?
C19 C14 C15 C16 -3.8(6) . . . . ?
N11 C14 C15 C16 -175.8(4) . . . . ?
C19 C14 C15 C110 174.6(4) . . . . ?
N11 C14 C15 C110 2.7(6) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C110 C15 C16 C17 -177.5(4) . . . . ?
C15 C16 C17 C18 1.6(6) . . . . ?
C15 C16 C17 C111 -178.4(4) . . . . ?
C16 C17 C18 C19 -1.6(6) . . . . ?
C111 C17 C18 C19 178.5(4) . . . . ?
C17 C18 C19 C14 -1.1(6) . . . . ?
C17 C18 C19 C112 176.1(4) . . . . ?
C15 C14 C19 C18 3.9(6) . . . . ?
N11 C14 C19 C18 175.9(4) . . . . ?
C15 C14 C19 C112 -173.3(4) . . . . ?
N11 C14 C19 C112 -1.2(6) . . . . ?
C11 N12 C113 C114 -93.4(5) . . . . ?
C13 N12 C113 C114 84.6(6) . . . . ?
C11 N12 C113 C118 92.1(6) . . . . ?
C13 N12 C113 C118 -89.8(5) . . . . ?
C118 C113 C114 C115 -7.4(7) . . . . ?
N12 C113 C114 C115 178.5(4) . . . . ?
C118 C113 C114 C119 170.7(4) . . . . ?
N12 C113 C114 C119 -3.5(7) . . . . ?
C113 C114 C115 C116 3.8(7) . . . . ?
C119 C114 C115 C116 -174.3(4) . . . . ?
C114 C115 C116 C117 1.2(7) . . . . ?
C114 C115 C116 C120 178.9(4) . . . . ?
C115 C116 C117 C118 -3.0(7) . . . . ?
C120 C116 C117 C118 179.3(4) . . . . ?
C116 C117 C118 C113 -0.3(7) . . . . ?
C116 C117 C118 C121 -179.5(4) . . . . ?
C114 C113 C118 C117 5.7(7) . . . . ?
N12 C113 C118 C117 180.0(4) . . . . ?
C114 C113 C118 C121 -175.2(4) . . . . ?
N12 C113 C118 C121 -0.9(6) . . . . ?
C2 Co1 C21 N21 -101.6(4) . . . . ?
C1 Co1 C21 N21 39.8(4) . . . . ?
C3 Co1 C21 N21 144.7(4) . . . . ?
C11 Co1 C21 N21 -29.0(11) . . . . ?
C2 Co1 C21 N22 78.6(4) . . . . ?
C1 Co1 C21 N22 -140.0(4) . . . . ?
C3 Co1 C21 N22 -35.2(5) . . . . ?
C11 Co1 C21 N22 151.2(7) . . . . ?
N22 C21 N21 C22 0.9(5) . . . . ?
Co1 C21 N21 C22 -179.0(3) . . . . ?
N22 C21 N21 C24 -177.9(4) . . . . ?
Co1 C21 N21 C24 2.3(6) . . . . ?
C21 N21 C22 C23 -0.2(6) . . . . ?
C24 N21 C22 C23 178.6(4) . . . . ?
N21 C22 C23 N22 -0.5(6) . . . . ?
N21 C21 N22 C23 -1.2(5) . . . . ?
Co1 C21 N22 C23 178.7(3) . . . . ?
N21 C21 N22 C213 176.3(4) . . . . ?
Co1 C21 N22 C213 -3.8(7) . . . . ?
C22 C23 N22 C21 1.1(6) . . . . ?
C22 C23 N22 C213 -176.6(4) . . . . ?
C21 N21 C24 C29 83.4(6) . . . . ?
C22 N21 C24 C29 -95.3(5) . . . . ?
C21 N21 C24 C25 -103.3(5) . . . . ?
C22 N21 C24 C25 78.0(5) . . . . ?
C29 C24 C25 C26 -4.0(7) . . . . ?
N21 C24 C25 C26 -177.0(4) . . . . ?
C29 C24 C25 C210 175.1(5) . . . . ?
N21 C24 C25 C210 2.1(7) . . . . ?
C24 C25 C26 C27 1.4(7) . . . . ?
C210 C25 C26 C27 -177.7(5) . . . . ?
C25 C26 C27 C28 1.5(7) . . . . ?
C25 C26 C27 C211 177.4(4) . . . . ?
C26 C27 C28 C29 -2.2(7) . . . . ?
C211 C27 C28 C29 -178.0(4) . . . . ?
C25 C24 C29 C28 3.4(7) . . . . ?
N21 C24 C29 C28 176.3(4) . . . . ?
C25 C24 C29 C212 -174.6(5) . . . . ?
N21 C24 C29 C212 -1.7(7) . . . . ?
C27 C28 C29 C24 -0.2(7) . . . . ?
C27 C28 C29 C212 177.8(4) . . . . ?
C21 N22 C213 C218 93.6(5) . . . . ?
C23 N22 C213 C218 -89.1(5) . . . . ?
C21 N22 C213 C214 -91.8(6) . . . . ?
C23 N22 C213 C214 85.5(5) . . . . ?
C218 C213 C214 C215 -6.5(7) . . . . ?
N22 C213 C214 C215 179.2(4) . . . . ?
C218 C213 C214 C219 170.6(4) . . . . ?
N22 C213 C214 C219 -3.7(7) . . . . ?
C213 C214 C215 C216 1.3(7) . . . . ?
C219 C214 C215 C216 -176.0(4) . . . . ?
C214 C215 C216 C217 2.5(7) . . . . ?
C214 C215 C216 C220 -178.3(4) . . . . ?
C215 C216 C217 C218 -1.4(7) . . . . ?
C220 C216 C217 C218 179.4(4) . . . . ?
C214 C213 C218 C217 7.5(7) . . . . ?
N22 C213 C218 C217 -178.1(4) . . . . ?
C214 C213 C218 C221 -171.5(5) . . . . ?
N22 C213 C218 C221 2.8(7) . . . . ?
C216 C217 C218 C213 -3.4(7) . . . . ?
C216 C217 C218 C221 175.6(5) . . . . ?
C5 Co2 C4 O4 118(27) . . . . ?
C6 Co2 C4 O4 -122(27) . . . . ?
C7 Co2 C4 O4 1(28) . . . . ?
C4 Co2 C5 O5 52(100) . . . . ?
C6 Co2 C5 O5 -70(100) . . . . ?
C7 Co2 C5 O5 168(100) . . . . ?
C4 Co2 C6 O6 -149(100) . . . . ?
C5 Co2 C6 O6 -26(63) . . . . ?
C7 Co2 C6 O6 92(63) . . . . ?
C4 Co2 C7 O7 93(24) . . . . ?
C5 Co2 C7 O7 -27(25) . . . . ?
C6 Co2 C7 O7 -145(24) . . . . ?
CS3 CS1 CS2 CS3 -57.7(19) 2_665 . . . ?
CS1 CS2 CS3 CS1 55(2) . . . 2_665 ?
CS3 CS1 CS3 CS1 0.000(3) 2_665 . . 2_665 ?
CS2 CS1 CS3 CS1 -134.4(19) . . . 2_665 ?
CS3 CS1 CS3 CS2 134.4(19) 2_665 . . . ?
