#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/85/7108552.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_7108552
loop_
_publ_author_name
'Skye Fortier'
'Octavio Gonzalez-del Moral'
'Chun-Hsing Chen'
'Maren Pink'
'Daniel J. Mindiola'
'Kenneth G. Caulton'
_publ_section_title
;
 Probing the redox non-innocence of dinuclear, three-coordinate Co(II)
 nindigo complexes: not simply beta-diketiminate variants
;
_journal_name_full               Chem.Commun.
_journal_page_first              11082
_journal_paper_doi               10.1039/c2cc34560a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C60 H102.00 Co2 K2 N6 O4 Si4'
_chemical_formula_sum            'C60 H102 Co2 K2 N6 O4 Si4'
_chemical_formula_weight         1279.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             12-01-06
_audit_creation_method           CRYSTALS_ver_14.30
_cell_angle_alpha                90
_cell_angle_beta                 105.108(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3587(14)
_cell_length_b                   12.8112(14)
_cell_length_c                   20.986(2)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     3467.4(6)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            73885
_diffrn_reflns_theta_full        30.059
_diffrn_reflns_theta_max         30.059
_diffrn_reflns_theta_min         1.636
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368.001
_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         10123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.0016818
_refine_ls_shift/su_mean         0.0000501
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.03P)² + 1.95P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0860
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0860
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                7366
_reflns_number_total             10151
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0527
_oxford_refine_ls_scale          0.105429(19)
_oxford_reflns_number_all        10123
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title 'mo_12003_0m in P2(1)/n'
_cod_data_source_file            c2cc34560a.txt
_cod_data_source_block           12003_Complex_3
_cod_original_cell_volume        3467.3(6)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C60 H102.00 Co2 K2 N6 O4 Si4'
_cod_database_code               7108552
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK
CONT SCALE
CONT CO ( 1 ,X'S,U'S) UNTIL C ( 28 )
CONT C ( 29 ,X'S,U[ISO]) UNTIL C ( 301 )
SUMFIX PART(1001,OCC) AND PART(1002,OCC)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 7,X'S) H ( 71,X'S)
RIDE C ( 11,X'S) H ( 111,X'S)
RIDE C ( 12,X'S) H ( 121,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 15,X'S) H ( 151,X'S) H ( 152,X'S) H ( 153,X'S)
RIDE C ( 16,X'S) H ( 161,X'S) H ( 162,X'S) H ( 163,X'S)
RIDE C ( 17,X'S) H ( 171,X'S) H ( 172,X'S) H ( 173,X'S)
RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S) H ( 183,X'S)
RIDE C ( 19,X'S) H ( 191,X'S) H ( 192,X'S) H ( 193,X'S)
RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S) H ( 203,X'S)
RIDE C ( 21,X'S) H ( 211,X'S) H ( 212,X'S) H ( 213,X'S)
RIDE C ( 22,X'S) H ( 221,X'S) H ( 222,X'S) H ( 223,X'S)
RIDE C ( 23,X'S) H ( 231,X'S) H ( 232,X'S) H ( 233,X'S)
RIDE C ( 24,X'S) H ( 241,X'S) H ( 242,X'S)
RIDE C ( 25,X'S) H ( 251,X'S) H ( 252,X'S)
RIDE C ( 26,X'S) H ( 261,X'S) H ( 262,X'S) H ( 263,X'S)
RIDE C ( 27,X'S) H ( 271,X'S) H ( 272,X'S) H ( 273,X'S)
RIDE C ( 28,X'S) H ( 281,X'S) H ( 282,X'S)
RIDE C ( 29,X'S) H ( 291,X'S) H ( 292,X'S)
RIDE C ( 30,X'S) H ( 301,X'S) H ( 302,X'S) H ( 303,X'S)
RIDE C ( 291,X'S) H (2911,X'S) H (2912,X'S)
RIDE C ( 301,X'S) H (3011,X'S) H (3012,X'S) H (3013,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.366563(15) 0.524294(16) 0.595560(10) 0.0191 1.0000 Uani . . . .
K1 K 0.32460(3) 0.33912(3) 0.412655(19) 0.0366 1.0000 Uani . . . .
Si1 Si 0.22521(3) 0.50387(4) 0.68871(2) 0.0241 1.0000 Uani . . . .
Si2 Si 0.45692(4) 0.46680(4) 0.74342(2) 0.0262 1.0000 Uani . . . .
O1 O 0.18445(10) 0.21864(11) 0.44796(6) 0.0388 1.0000 Uani . . . .
O2 O 0.23546(11) 0.32012(13) 0.27746(7) 0.0502 1.0000 Uani . . . .
N1 N 0.42837(9) 0.41930(10) 0.54847(6) 0.0194 1.0000 Uani . . . .
N2 N 0.37898(10) 0.64177(10) 0.54284(6) 0.0207 1.0000 Uani . . . .
N3 N 0.34960(10) 0.49609(10) 0.68165(6) 0.0221 1.0000 Uani . . . .
C1 C 0.49707(11) 0.44690(11) 0.51048(7) 0.0180 1.0000 Uani . . . .
C2 C 0.55132(11) 0.35943(11) 0.49682(7) 0.0186 1.0000 Uani . . . .
C3 C 0.51605(11) 0.27236(12) 0.52847(7) 0.0196 1.0000 Uani . . . .
C4 C 0.53707(12) 0.16434(12) 0.53230(8) 0.0241 1.0000 Uani . . . .
C5 C 0.48473(13) 0.10062(13) 0.56624(8) 0.0272 1.0000 Uani . . . .
C6 C 0.41182(13) 0.14262(13) 0.59707(8) 0.0265 1.0000 Uani . . . .
C7 C 0.38997(12) 0.24782(13) 0.59447(7) 0.0237 1.0000 Uani . . . .
C8 C 0.44137(11) 0.31341(12) 0.55962(7) 0.0195 1.0000 Uani . . . .
C9 C 0.29694(12) 0.71590(12) 0.52591(8) 0.0229 1.0000 Uani . . . .
C10 C 0.28920(15) 0.79586(14) 0.56991(9) 0.0331 1.0000 Uani . . . .
C11 C 0.20435(17) 0.86449(15) 0.55253(12) 0.0459 1.0000 Uani . . . .
C12 C 0.12990(16) 0.85431(17) 0.49375(13) 0.0498 1.0000 Uani . . . .
C13 C 0.13717(15) 0.77525(17) 0.45129(11) 0.0443 1.0000 Uani . . . .
C14 C 0.21982(13) 0.70543(14) 0.46629(9) 0.0314 1.0000 Uani . . . .
C15 C 0.3708(2) 0.80870(17) 0.63317(10) 0.0504 1.0000 Uani . . . .
C16 C 0.22411(17) 0.61688(17) 0.42039(9) 0.0445 1.0000 Uani . . . .
C17 C 0.14482(14) 0.58636(17) 0.62118(9) 0.0383 1.0000 Uani . . . .
C18 C 0.16069(15) 0.37265(16) 0.68433(10) 0.0393 1.0000 Uani . . . .
C19 C 0.21673(15) 0.56492(16) 0.76824(9) 0.0385 1.0000 Uani . . . .
C20 C 0.48632(16) 0.56872(16) 0.81017(9) 0.0389 1.0000 Uani . . . .
C21 C 0.44494(19) 0.33937(16) 0.78491(10) 0.0471 1.0000 Uani . . . .
C22 C 0.57396(14) 0.45851(18) 0.70994(10) 0.0424 1.0000 Uani . . . .
C23 C 0.12003(17) 0.3686(2) 0.49131(11) 0.0517 1.0000 Uani . . . .
C24 C 0.11204(17) 0.2532(2) 0.48295(11) 0.0501 1.0000 Uani . . . .
C25 C 0.18981(18) 0.10755(17) 0.44626(11) 0.0508 1.0000 Uani . . . .
C26 C 0.2645(2) 0.0755(2) 0.40817(13) 0.0612 1.0000 Uani . . . .
C27 C 0.3806(2) 0.2230(3) 0.26747(17) 0.0862 1.0000 Uani . . . .
C28 C 0.2830(2) 0.2736(3) 0.23112(12) 0.0714 1.0000 Uani . . . .
C29 C 0.1451(2) 0.3698(2) 0.24019(16) 0.0460(8) 0.756(6) Uiso . P 1 1
C30 C 0.0990(3) 0.4239(3) 0.28939(18) 0.0578(10) 0.756(6) Uiso . P 1 1
C291 C 0.1175(8) 0.3658(9) 0.2695(6) 0.059(3) 0.244(6) Uiso . P 1 2
C301 C 0.1129(9) 0.4708(9) 0.2468(6) 0.068(4) 0.244(6) Uiso . P 1 2
H41 H 0.5866 0.1355 0.5120 0.0287 1.0000 Uiso R . . .
H51 H 0.4979 0.0277 0.5686 0.0327 1.0000 Uiso R . . .
H61 H 0.3771 0.0974 0.6202 0.0313 1.0000 Uiso R . . .
H71 H 0.3410 0.2754 0.6157 0.0285 1.0000 Uiso R . . .
H111 H 0.1984 0.9189 0.5821 0.0544 1.0000 Uiso R . . .
H121 H 0.0737 0.9021 0.4826 0.0596 1.0000 Uiso R . . .
H131 H 0.0848 0.7679 0.4111 0.0531 1.0000 Uiso R . . .
H151 H 0.3538 0.8662 0.6570 0.0624 1.0000 Uiso R . . .
H152 H 0.4359 0.8210 0.6241 0.0624 1.0000 Uiso R . . .
H153 H 0.3747 0.7470 0.6588 0.0624 1.0000 Uiso R . . .
H161 H 0.1667 0.6215 0.3827 0.0549 1.0000 Uiso R . . .
H162 H 0.2868 0.6207 0.4071 0.0549 1.0000 Uiso R . . .
H163 H 0.2215 0.5524 0.4422 0.0549 1.0000 Uiso R . . .
H171 H 0.0759 0.5901 0.6256 0.0462 1.0000 Uiso R . . .
H172 H 0.1735 0.6546 0.6239 0.0462 1.0000 Uiso R . . .
H173 H 0.1442 0.5564 0.5797 0.0462 1.0000 Uiso R . . .
H181 H 0.0920 0.3811 0.6885 0.0461 1.0000 Uiso R . . .
H182 H 0.1989 0.3298 0.7192 0.0461 1.0000 Uiso R . . .
H183 H 0.1587 0.3408 0.6431 0.0461 1.0000 Uiso R . . .
H191 H 0.1463 0.5674 0.7696 0.0458 1.0000 Uiso R . . .
H192 H 0.2555 0.5244 0.8042 0.0458 1.0000 Uiso R . . .
H193 H 0.2440 0.6337 0.7713 0.0458 1.0000 Uiso R . . .
H201 H 0.5465 0.5490 0.8433 0.0463 1.0000 Uiso R . . .
H202 H 0.4293 0.5746 0.8291 0.0463 1.0000 Uiso R . . .
H203 H 0.4980 0.6340 0.7919 0.0463 1.0000 Uiso R . . .
H211 H 0.5065 0.3267 0.8188 0.0563 1.0000 Uiso R . . .
H212 H 0.3874 0.3424 0.8036 0.0563 1.0000 Uiso R . . .
H213 H 0.4348 0.2846 0.7534 0.0563 1.0000 Uiso R . . .
H221 H 0.6332 0.4422 0.7448 0.0505 1.0000 Uiso R . . .
H222 H 0.5842 0.5236 0.6909 0.0505 1.0000 Uiso R . . .
H223 H 0.5637 0.4055 0.6772 0.0505 1.0000 Uiso R . . .
H231 H 0.0719 0.3916 0.5146 0.0619 1.0000 Uiso R . . .
H232 H 0.1883 0.3867 0.5155 0.0619 1.0000 Uiso R . . .
H233 H 0.1048 0.4011 0.4492 0.0619 1.0000 Uiso R . . .
H241 H 0.1273 0.2207 0.5251 0.0600 1.0000 Uiso R . . .
H242 H 0.0437 0.2351 0.4588 0.0600 1.0000 Uiso R . . .
H251 H 0.2125 0.0814 0.4900 0.0610 1.0000 Uiso R . . .
H252 H 0.1232 0.0801 0.4257 0.0610 1.0000 Uiso R . . .
H261 H 0.2681 0.0015 0.4070 0.0730 1.0000 Uiso R . . .
H262 H 0.3312 0.1030 0.4287 0.0730 1.0000 Uiso R . . .
H263 H 0.2418 0.1017 0.3644 0.0730 1.0000 Uiso R . . .
H271 H 0.4129 0.1917 0.2369 0.1035 1.0000 Uiso R . . .
H272 H 0.4257 0.2738 0.2928 0.1035 1.0000 Uiso R . . .
H273 H 0.3659 0.1710 0.2960 0.1035 1.0000 Uiso R . . .
H281 H 0.2975 0.3258 0.2026 0.0846 1.0000 Uiso R . . .
H282 H 0.2376 0.2230 0.2058 0.0846 1.0000 Uiso R . . .
H291 H 0.1618 0.4191 0.2108 0.0542 0.756(6) Uiso R P 1 1
H292 H 0.0980 0.3197 0.2157 0.0542 0.756(6) Uiso R P 1 1
H301 H 0.0372 0.4590 0.2669 0.0685 0.756(6) Uiso R P 1 1
H302 H 0.1473 0.4731 0.3137 0.0685 0.756(6) Uiso R P 1 1
H303 H 0.0834 0.3737 0.3187 0.0685 0.756(6) Uiso R P 1 1
H2911 H 0.1006 0.3621 0.3107 0.0799 0.244(6) Uiso R P 1 2
H2912 H 0.0696 0.3251 0.2378 0.0799 0.244(6) Uiso R P 1 2
H3011 H 0.0447 0.4969 0.2419 0.0870 0.244(6) Uiso R P 1 2
H3012 H 0.1608 0.5116 0.2785 0.0870 0.244(6) Uiso R P 1 2
H3013 H 0.1298 0.4746 0.2056 0.0870 0.244(6) Uiso R P 1 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Si1 . Co1 Si2 . 59.106(15) yes
Si1 . Co1 N1 . 132.03(4) yes
Si2 . Co1 N1 . 103.53(4) yes
Si1 . Co1 N2 . 126.95(4) yes
Si2 . Co1 N2 . 134.28(4) yes
N1 . Co1 N2 . 97.87(5) yes
Si1 . Co1 N3 . 30.29(4) yes
Si2 . Co1 N3 . 28.81(4) yes
N1 . Co1 N3 . 120.82(5) yes
N2 . Co1 N3 . 138.52(6) yes
Co1 . Si1 Si2 . 61.232(15) yes
Co1 . Si1 N3 . 34.37(4) yes
Si2 . Si1 N3 . 26.86(4) yes
Co1 . Si1 C17 . 78.20(6) yes
Si2 . Si1 C17 . 134.56(6) yes
N3 . Si1 C17 . 110.32(7) yes
Co1 . Si1 C18 . 113.34(6) yes
Si2 . Si1 C18 . 106.67(7) yes
N3 . Si1 C18 . 112.78(8) yes
C17 . Si1 C18 . 107.65(10) yes
Co1 . Si1 C19 . 136.36(7) yes
Si2 . Si1 C19 . 91.19(6) yes
N3 . Si1 C19 . 112.80(8) yes
C17 . Si1 C19 . 106.48(9) yes
C18 . Si1 C19 . 106.46(9) yes
Co1 . Si2 Si1 . 59.662(13) yes
Co1 . Si2 N3 . 32.73(4) yes
Si1 . Si2 N3 . 26.93(4) yes
Co1 . Si2 C20 . 122.02(7) yes
Si1 . Si2 C20 . 99.62(7) yes
N3 . Si2 C20 . 112.62(8) yes
Co1 . Si2 C21 . 127.66(7) yes
Si1 . Si2 C21 . 96.28(8) yes
N3 . Si2 C21 . 112.81(9) yes
C20 . Si2 C21 . 106.56(10) yes
Co1 . Si2 C22 . 77.55(6) yes
Si1 . Si2 C22 . 137.04(6) yes
N3 . Si2 C22 . 110.20(8) yes
C20 . Si2 C22 . 106.59(9) yes
C21 . Si2 C22 . 107.74(11) yes
C24 . O1 C25 . 111.55(16) yes
C28 . O2 C29 . 106.3(2) yes
C28 . O2 C291 . 131.6(5) yes
Co1 . N1 C1 . 122.13(10) yes
Co1 . N1 C8 . 129.49(9) yes
C1 . N1 C8 . 105.72(11) yes
C2 2_666 N2 Co1 . 120.62(10) yes
C2 2_666 N2 C9 . 116.52(12) yes
Co1 . N2 C9 . 119.69(9) yes
Co1 . N3 Si1 . 115.34(7) yes
Co1 . N3 Si2 . 118.45(7) yes
Si1 . N3 Si2 . 126.21(7) yes
C1 2_666 C1 N1 . 120.40(15) yes
C1 2_666 C1 C2 . 128.34(15) yes
N1 . C1 C2 . 111.24(12) yes
C1 . C2 N2 2_666 126.03(13) yes
C1 . C2 C3 . 106.02(12) yes
N2 2_666 C2 C3 . 127.87(13) yes
C2 . C3 C4 . 134.64(13) yes
C2 . C3 C8 . 106.12(12) yes
C4 . C3 C8 . 119.21(13) yes
C3 . C4 C5 . 119.17(14) yes
C3 . C4 H41 . 120.5 no
C5 . C4 H41 . 120.3 no
C4 . C5 C6 . 120.84(15) yes
C4 . C5 H51 . 119.6 no
C6 . C5 H51 . 119.5 no
C5 . C6 C7 . 121.36(14) yes
C5 . C6 H61 . 119.3 no
C7 . C6 H61 . 119.4 no
C6 . C7 C8 . 118.59(14) yes
C6 . C7 H71 . 120.7 no
C8 . C7 H71 . 120.7 no
C3 . C8 C7 . 120.83(14) yes
C3 . C8 N1 . 110.89(12) yes
C7 . C8 N1 . 128.26(13) yes
N2 . C9 C10 . 120.51(15) yes
N2 . C9 C14 . 119.79(15) yes
C10 . C9 C14 . 119.60(15) yes
C9 . C10 C11 . 118.65(19) yes
C9 . C10 C15 . 120.32(16) yes
C11 . C10 C15 . 121.01(18) yes
C10 . C11 C12 . 121.32(19) yes
C10 . C11 H111 . 119.3 no
C12 . C11 H111 . 119.4 no
C11 . C12 C13 . 119.79(18) yes
C11 . C12 H121 . 120.0 no
C13 . C12 H121 . 120.2 no
C12 . C13 C14 . 121.0(2) yes
C12 . C13 H131 . 119.4 no
C14 . C13 H131 . 119.6 no
C9 . C14 C13 . 119.64(18) yes
C9 . C14 C16 . 120.17(16) yes
C13 . C14 C16 . 120.14(18) yes
C10 . C15 H151 . 109.5 no
C10 . C15 H152 . 109.5 no
H151 . C15 H152 . 109.5 no
C10 . C15 H153 . 109.4 no
H151 . C15 H153 . 109.5 no
H152 . C15 H153 . 109.5 no
C14 . C16 H161 . 109.3 no
C14 . C16 H162 . 109.5 no
H161 . C16 H162 . 109.5 no
C14 . C16 H163 . 109.6 no
H161 . C16 H163 . 109.5 no
H162 . C16 H163 . 109.5 no
Si1 . C17 H171 . 109.5 no
Si1 . C17 H172 . 109.4 no
H171 . C17 H172 . 109.5 no
Si1 . C17 H173 . 109.5 no
H171 . C17 H173 . 109.5 no
H172 . C17 H173 . 109.5 no
Si1 . C18 H181 . 109.6 no
Si1 . C18 H182 . 109.4 no
H181 . C18 H182 . 109.5 no
Si1 . C18 H183 . 109.4 no
H181 . C18 H183 . 109.5 no
H182 . C18 H183 . 109.5 no
Si1 . C19 H191 . 109.4 no
Si1 . C19 H192 . 109.4 no
H191 . C19 H192 . 109.5 no
Si1 . C19 H193 . 109.6 no
H191 . C19 H193 . 109.5 no
H192 . C19 H193 . 109.5 no
Si2 . C20 H201 . 109.4 no
Si2 . C20 H202 . 109.4 no
H201 . C20 H202 . 109.5 no
Si2 . C20 H203 . 109.5 no
H201 . C20 H203 . 109.5 no
H202 . C20 H203 . 109.5 no
Si2 . C21 H211 . 109.5 no
Si2 . C21 H212 . 109.4 no
H211 . C21 H212 . 109.5 no
Si2 . C21 H213 . 109.5 no
H211 . C21 H213 . 109.5 no
H212 . C21 H213 . 109.5 no
Si2 . C22 H221 . 109.4 no
Si2 . C22 H222 . 109.5 no
H221 . C22 H222 . 109.5 no
Si2 . C22 H223 . 109.5 no
H221 . C22 H223 . 109.5 no
H222 . C22 H223 . 109.5 no
C24 . C23 H231 . 109.4 no
C24 . C23 H232 . 109.5 no
H231 . C23 H232 . 109.5 no
C24 . C23 H233 . 109.5 no
H231 . C23 H233 . 109.5 no
H232 . C23 H233 . 109.5 no
C23 . C24 O1 . 109.32(17) yes
C23 . C24 H241 . 109.5 no
O1 . C24 H241 . 109.5 no
C23 . C24 H242 . 109.6 no
O1 . C24 H242 . 109.5 no
H241 . C24 H242 . 109.5 no
O1 . C25 C26 . 109.46(19) yes
O1 . C25 H251 . 109.5 no
C26 . C25 H251 . 109.4 no
O1 . C25 H252 . 109.5 no
C26 . C25 H252 . 109.5 no
H251 . C25 H252 . 109.5 no
C25 . C26 H261 . 109.5 no
C25 . C26 H262 . 109.5 no
H261 . C26 H262 . 109.5 no
C25 . C26 H263 . 109.4 no
H261 . C26 H263 . 109.5 no
H262 . C26 H263 . 109.5 no
C28 . C27 H271 . 109.4 no
C28 . C27 H272 . 109.5 no
H271 . C27 H272 . 109.5 no
C28 . C27 H273 . 109.5 no
H271 . C27 H273 . 109.5 no
H272 . C27 H273 . 109.5 no
C27 . C28 O2 . 108.8(2) yes
C27 . C28 H281 . 109.6 no
O2 . C28 H281 . 109.6 no
C27 . C28 H282 . 109.7 no
O2 . C28 H282 . 109.6 no
H281 . C28 H282 . 109.5 no
O2 . C29 C30 . 105.8(3) yes
O2 . C29 H291 . 110.4 no
C30 . C29 H291 . 110.3 no
O2 . C29 H292 . 110.3 no
C30 . C29 H292 . 110.5 no
H291 . C29 H292 . 109.5 no
C29 . C30 H301 . 109.6 no
C29 . C30 H302 . 109.5 no
H301 . C30 H302 . 109.5 no
C29 . C30 H303 . 109.3 no
H301 . C30 H303 . 109.5 no
H302 . C30 H303 . 109.5 no
O2 . C291 C301 . 109.1(9) yes
O2 . C291 H2911 . 109.8 no
C301 . C291 H2911 . 110.6 no
O2 . C291 H2912 . 109.2 no
C301 . C291 H2912 . 108.7 no
H2911 . C291 H2912 . 109.5 no
C291 . C301 H3011 . 109.0 no
C291 . C301 H3012 . 108.8 no
H3011 . C301 H3012 . 109.5 no
C291 . C301 H3013 . 110.6 no
H3011 . C301 H3013 . 109.5 no
H3012 . C301 H3013 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 Si1 . 3.0626(5) yes
Co1 Si2 . 3.1105(6) yes
Co1 N1 . 1.9730(12) yes
Co1 N2 . 1.9006(12) yes
Co1 N3 . 1.9129(12) yes
Si1 Si2 . 3.0450(7) yes
Si1 N3 . 1.7092(13) yes
Si1 C17 . 1.8669(19) yes
Si1 C18 . 1.8806(19) yes
Si1 C19 . 1.8732(18) yes
Si2 N3 . 1.7052(14) yes
Si2 C20 . 1.8801(19) yes
Si2 C21 . 1.877(2) yes
Si2 C22 . 1.8767(19) yes
O1 C24 . 1.429(2) yes
O1 C25 . 1.426(3) yes
O2 C28 . 1.423(3) yes
O2 C29 . 1.407(3) yes
O2 C28 . 1.423(3) yes
O2 C291 . 1.648(11) yes
N1 C1 . 1.4086(17) yes
N1 C8 . 1.3799(19) yes
N2 C2 2_666 1.4014(17) yes
N2 C9 . 1.4234(19) yes
C1 C1 2_666 1.438(3) yes
C1 C2 . 1.404(2) yes
C2 C3 . 1.439(2) yes
C3 C4 . 1.410(2) yes
C3 C8 . 1.4279(19) yes
C4 C5 . 1.387(2) yes
C4 H41 . 0.950 no
C5 C6 . 1.409(2) yes
C5 H51 . 0.950 no
C6 C7 . 1.377(2) yes
C6 H61 . 0.950 no
C7 C8 . 1.405(2) yes
C7 H71 . 0.950 no
C9 C10 . 1.401(2) yes
C9 C14 . 1.405(2) yes
C10 C11 . 1.405(3) yes
C10 C15 . 1.491(3) yes
C11 C12 . 1.374(3) yes
C11 H111 . 0.950 no
C12 C13 . 1.369(3) yes
C12 H121 . 0.950 no
C13 C14 . 1.392(3) yes
C13 H131 . 0.950 no
C14 C16 . 1.499(3) yes
C15 H151 . 0.950 no
C15 H152 . 0.950 no
C15 H153 . 0.950 no
C16 H161 . 0.950 no
C16 H162 . 0.950 no
C16 H163 . 0.950 no
C17 H171 . 0.950 no
C17 H172 . 0.950 no
C17 H173 . 0.950 no
C18 H181 . 0.950 no
C18 H182 . 0.950 no
C18 H183 . 0.950 no
C19 H191 . 0.950 no
C19 H192 . 0.950 no
C19 H193 . 0.950 no
C20 H201 . 0.950 no
C20 H202 . 0.950 no
C20 H203 . 0.950 no
C21 H211 . 0.950 no
C21 H212 . 0.950 no
C21 H213 . 0.950 no
C22 H221 . 0.950 no
C22 H222 . 0.950 no
C22 H223 . 0.950 no
C23 C24 . 1.489(3) yes
C23 H231 . 0.950 no
C23 H232 . 0.950 no
C23 H233 . 0.950 no
C24 H241 . 0.950 no
C24 H242 . 0.950 no
C25 C26 . 1.489(3) yes
C25 H251 . 0.950 no
C25 H252 . 0.950 no
C26 H261 . 0.950 no
C26 H262 . 0.950 no
C26 H263 . 0.950 no
C27 C28 . 1.478(4) yes
C27 H271 . 0.950 no
C27 H272 . 0.950 no
C27 H273 . 0.950 no
C28 H281 . 0.950 no
C28 H282 . 0.950 no
C29 C30 . 1.503(5) yes
C29 H291 . 0.950 no
C29 H292 . 0.950 no
C30 H301 . 0.950 no
C30 H302 . 0.950 no
C30 H303 . 0.950 no
C291 C301 . 1.424(17) yes
C291 H2911 . 0.950 no
C291 H2912 . 0.950 no
C301 H3011 . 0.950 no
C301 H3012 . 0.950 no
C301 H3013 . 0.950 no
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_publ_flag
Si2 Co1 Si1 N3 -0.20(8) no
Si2 Co1 Si1 C17 158.81(7) no
Si2 Co1 Si1 C18 -96.87(7) no
Si2 Co1 Si1 C19 57.23(9) no
N1 Co1 Si1 N3 79.88(9) no
N1 Co1 Si1 C17 -121.11(8) no
N1 Co1 Si1 C18 -16.79(9) no
N1 Co1 Si1 C19 137.31(10) no
N2 Co1 Si1 N3 -124.81(9) no
N2 Co1 Si1 C17 34.20(8) no
N2 Co1 Si1 C18 138.52(9) no
N2 Co1 Si1 C19 -67.38(11) no
N3 Co1 Si1 C17 159.01(10) no
N3 Co1 Si1 C18 -96.67(11) no
N3 Co1 Si1 C19 57.43(12) no
Si1 Co1 Si2 N3 0.21(8) no
Si1 Co1 Si2 C20 -82.09(8) no
Si1 Co1 Si2 C21 73.05(10) no
Si1 Co1 Si2 C22 175.97(8) no
N1 Co1 Si2 N3 -130.98(9) no
N1 Co1 Si2 C20 146.73(9) no
N1 Co1 Si2 C21 -58.14(11) no
N1 Co1 Si2 C22 44.78(8) no
N2 Co1 Si2 N3 113.47(10) no
N2 Co1 Si2 C20 31.18(10) no
N2 Co1 Si2 C21 -173.69(11) no
N2 Co1 Si2 C22 -70.77(9) no
N3 Co1 Si2 C20 -82.30(12) no
N3 Co1 Si2 C21 72.84(13) no
N3 Co1 Si2 C22 175.76(11) no
Si1 Co1 N1 K1 89.41(6) no
Si1 Co1 N1 C1 -176.24(9) no
Si1 Co1 N1 C8 -17.50(15) no
Si2 Co1 N1 K1 149.80(5) no
Si2 Co1 N1 C1 -115.85(11) no
Si2 Co1 N1 C8 42.90(13) no
N2 Co1 N1 K1 -70.90(7) no
N2 Co1 N1 C1 23.46(12) no
N2 Co1 N1 C8 -177.80(13) no
N3 Co1 N1 K1 124.73(7) no
N3 Co1 N1 C1 -140.91(11) no
N3 Co1 N1 C8 17.83(15) no
Si1 Co1 N2 C9 -21.93(13) no
Si2 Co1 N2 C9 -102.49(11) no
N1 Co1 N2 C9 139.82(11) no
N3 Co1 N2 C9 -60.62(15) no
Si1 Co1 N3 Si2 -179.64(14) no
Si2 Co1 N3 Si1 179.64(14) no
N1 Co1 N3 Si1 -121.64(7) no
N1 Co1 N3 Si2 58.72(10) no
N2 Co1 N3 Si1 82.13(11) no
N2 Co1 N3 Si2 -97.52(10) no
O2 K1 O1 C24 -114.21(14) no
O2 K1 O1 C25 79.97(14) no
N1 K1 O1 C24 55.81(14) no
N1 K1 O1 C25 -110.01(13) no
C1 K1 O1 C24 63.16(15) no
C1 K1 O1 C25 -102.66(13) no
C2 K1 O1 C24 94.98(14) no
C2 K1 O1 C25 -70.84(14) no
C8 K1 O1 C24 77.77(14) no
C8 K1 O1 C25 -88.06(13) no
O1 K1 O2 C28 -116.9(2) no
O1 K1 O2 C29 75.53(18) no
C1 K1 O2 C28 66.7(2) no
C1 K1 O2 C29 -100.90(18) no
C2 K1 O2 C28 29.0(2) no
C2 K1 O2 C29 -138.63(17) no
O1 K1 N1 Co1 -74.13(7) no
O1 K1 N1 C1 166.40(8) no
O1 K1 N1 C8 57.36(9) no
C1 K1 N1 Co1 119.47(11) no
C1 K1 N1 C8 -109.05(12) no
C2 K1 N1 Co1 154.86(9) no
C2 K1 N1 C1 35.39(8) no
C2 K1 N1 C8 -73.65(9) no
C8 K1 N1 Co1 -131.48(12) no
C8 K1 N1 C1 109.05(12) no
O1 K1 C1 N1 -16.17(10) no
O1 K1 C1 C2 98.35(9) no
O2 K1 C1 N1 159.59(8) no
O2 K1 C1 C2 -85.89(11) no
N1 K1 C1 C2 114.52(12) no
C2 K1 C1 N1 -114.52(12) no
C8 K1 C1 N1 -37.74(8) no
C8 K1 C1 C2 76.78(9) no
O1 K1 C2 C1 -99.26(9) no
O1 K1 C2 C3 11.53(10) no
O2 K1 C2 C1 122.47(9) no
O2 K1 C2 C3 -126.74(9) no
N1 K1 C2 C1 -36.17(8) no
N1 K1 C2 C3 74.62(9) no
C1 K1 C2 C3 110.79(12) no
C8 K1 C2 C1 -74.03(9) no
C8 K1 C2 C3 36.77(8) no
O1 K1 C8 N1 -122.50(9) no
O1 K1 C8 C3 121.76(9) no
O1 K1 C8 C7 2.67(11) no
N1 K1 C8 C3 -115.74(13) no
N1 K1 C8 C7 125.17(15) no
C1 K1 C8 N1 39.39(8) no
C1 K1 C8 C3 -76.35(9) no
C1 K1 C8 C7 164.56(14) no
C2 K1 C8 N1 78.68(9) no
C2 K1 C8 C3 -37.06(8) no
C2 K1 C8 C7 -156.15(14) no
Co1 Si1 N3 Si2 179.61(15) no
C17 Si1 N3 Co1 -21.95(11) no
C17 Si1 N3 Si2 157.66(10) no
C18 Si1 N3 Co1 98.46(9) no
C18 Si1 N3 Si2 -81.93(12) no
C19 Si1 N3 Co1 -140.88(9) no
C19 Si1 N3 Si2 38.74(13) no
Co1 Si2 N3 Si1 -179.60(16) no
C20 Si2 N3 Co1 114.47(9) no
C20 Si2 N3 Si1 -65.13(12) no
C21 Si2 N3 Co1 -124.86(10) no
C21 Si2 N3 Si1 55.54(13) no
C22 Si2 N3 Co1 -4.41(12) no
C22 Si2 N3 Si1 175.99(10) no
K1 O1 C24 C23 5.2(2) no
C25 O1 C24 C23 172.24(17) no
K1 O1 C25 C26 -13.5(2) no
C24 O1 C25 C26 178.85(18) no
K1 O2 C28 C27 8.4(4) no
C29 O2 C28 C27 178.1(2) no
K1 O2 C29 C30 -7.2(3) no
C28 O2 C29 C30 -176.7(2) no
Co1 N1 C1 K1 -121.45(9) no
Co1 N1 C1 C2 164.15(10) no
K1 N1 C1 C2 -74.40(11) no
C8 N1 C1 K1 75.45(9) no
C8 N1 C1 C2 1.05(16) no
Co1 N1 C8 K1 126.34(11) no
Co1 N1 C8 C3 -162.36(10) no
Co1 N1 C8 C7 19.3(2) no
K1 N1 C8 C3 71.31(11) no
K1 N1 C8 C7 -107.01(15) no
C1 N1 C8 K1 -72.27(9) no
C1 N1 C8 C3 -0.96(16) no
C1 N1 C8 C7 -179.27(15) no
Co1 N2 C9 C10 83.19(18) no
Co1 N2 C9 C14 -93.18(16) no
K1 C1 C2 C3 -72.68(10) no
N1 C1 C2 K1 71.96(10) no
N1 C1 C2 C3 -0.73(16) no
K1 C2 C3 C4 109.68(18) no
K1 C2 C3 C8 -68.13(10) no
C1 C2 C3 C4 177.93(17) no
C1 C2 C3 C8 0.12(16) no
C2 C3 C4 C5 -177.61(16) no
C8 C3 C4 C5 0.0(2) no
C2 C3 C8 K1 68.18(10) no
C2 C3 C8 N1 0.54(16) no
C2 C3 C8 C7 178.99(13) no
C4 C3 C8 K1 -110.03(13) no
C4 C3 C8 N1 -177.68(13) no
C4 C3 C8 C7 0.8(2) no
C3 C4 C5 C6 -0.4(2) no
C4 C5 C6 C7 0.1(3) no
C5 C6 C7 C8 0.6(2) no
C6 C7 C8 K1 90.10(15) no
C6 C7 C8 N1 177.09(15) no
C6 C7 C8 C3 -1.1(2) no
N2 C9 C10 C11 -177.11(17) no
N2 C9 C10 C15 4.1(3) no
C14 C9 C10 C11 -0.7(3) no
C14 C9 C10 C15 -179.49(18) no
N2 C9 C14 C13 177.07(16) no
N2 C9 C14 C16 -0.4(3) no
C10 C9 C14 C13 0.7(3) no
C10 C9 C14 C16 -176.76(17) no
C9 C10 C11 C12 0.0(3) no
C15 C10 C11 C12 178.8(2) no
C10 C11 C12 C13 0.8(3) no
C11 C12 C13 C14 -0.9(3) no
C12 C13 C14 C9 0.1(3) no
C12 C13 C14 C16 177.6(2) no
