#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:36:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180189 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/85/7108553.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_7108553
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_sum            'C60 H102 Co2 K N6 O8 Si4'
_chemical_formula_weight         1304.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   37.418(3)
_cell_length_b                   48.552(2)
_cell_length_c                   31.7292(14)
_cell_measurement_temperature    150(2)
_cell_volume                     57643(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            138041
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             22304
_exptl_crystal_size_max          0.932
_exptl_crystal_size_mid          0.376
_exptl_crystal_size_min          0.266
_refine_diff_density_max         2.215
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.506(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.390
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1443
_refine_ls_number_reflns         34323
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.390
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.3618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                22023
_reflns_number_total             34323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34560a.txt
_cod_data_source_block           12083
_cod_original_cell_volume        57643(5)
_cod_database_code               7108553
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
C31A C 0.42982(14) 0.94707(6) 0.38203(15) 0.086(2) Uani 0.774(14) 1 d PG A 5
C36A C 0.46608(14) 0.95253(6) 0.38667(16) 0.086(2) Uani 0.774(14) 1 d PG A 5
C35A C 0.49079(13) 0.93956(6) 0.3607(2) 0.086(2) Uani 0.774(14) 1 d PG A 5
C34A C 0.47926(14) 0.92113(6) 0.33004(17) 0.086(2) Uani 0.774(14) 1 d PG A 5
C33A C 0.44300(15) 0.91567(6) 0.32540(14) 0.086(2) Uani 0.774(14) 1 d PG A 5
C32A C 0.41829(13) 0.92864(6) 0.35139(15) 0.070(3) Uani 0.774(14) 1 d PG A 5
C31B C 0.42494(13) 0.94413(6) 0.37198(15) 0.023(5) Uiso 0.226(14) 1 d PG A 4
C36B C 0.46176(13) 0.94689(6) 0.36801(15) 0.053(7) Uiso 0.226(14) 1 d PG A 4
C35B C 0.48012(14) 0.93152(6) 0.33806(18) 0.030(5) Uiso 0.226(14) 1 d PG A 4
C34B C 0.46167(16) 0.91338(6) 0.31208(15) 0.051(7) Uiso 0.226(14) 1 d PG A 4
C33B C 0.42484(16) 0.91062(6) 0.31605(14) 0.16(2) Uiso 0.226(14) 1 d PG A 4
C32B C 0.40648(13) 0.92599(6) 0.34600(17) 0.087(14) Uiso 0.226(14) 1 d PG A 4
C74A C 0.43308(13) 0.44708(6) 0.37250(15) 0.028(3) Uani 0.407(16) 1 d PG B 1
C75A C 0.42311(14) 0.42935(6) 0.34017(15) 0.049(3) Uani 0.407(16) 1 d PG B 1
C76A C 0.44909(17) 0.41552(6) 0.31710(16) 0.049(3) Uani 0.407(16) 1 d PG B 1
C77A C 0.48505(16) 0.41941(6) 0.3264(2) 0.049(3) Uani 0.407(16) 1 d PG B 1
C78A C 0.49502(13) 0.43713(6) 0.3587(2) 0.049(3) Uani 0.407(16) 1 d PG B 1
C79A C 0.46903(13) 0.45096(6) 0.38177(17) 0.042(4) Uani 0.407(16) 1 d PG B 1
C74B C 0.42583(13) 0.44575(6) 0.36228(15) 0.0541(18) Uani 0.593(16) 1 d PG B 2
C79B C 0.46269(13) 0.44660(6) 0.36757(16) 0.0541(18) Uani 0.593(16) 1 d PG B 2
C78B C 0.48457(14) 0.42978(6) 0.3433(2) 0.0541(18) Uani 0.593(16) 1 d PG B 2
C77B C 0.46959(18) 0.41211(6) 0.31366(18) 0.0541(18) Uani 0.593(16) 1 d PG B 2
C76B C 0.43273(18) 0.41126(6) 0.30837(15) 0.0541(18) Uani 0.593(16) 1 d PG B 2
C75B C 0.41085(15) 0.42809(6) 0.33268(17) 0.0541(18) Uani 0.593(16) 1 d PG B 2
Co1 Co 0.361355(17) 1.061517(13) 0.44831(2) 0.03742(19) Uani 1 1 d . . .
Co3 Co 0.384864(15) 0.438880(12) 0.44023(2) 0.03366(17) Uani 1 1 d . B .
Co2 Co 0.38252(2) 0.937375(13) 0.45111(2) 0.0417(2) Uani 1 1 d . A .
Co4 Co 0.362918(16) 0.562903(12) 0.43767(2) 0.03449(18) Uani 1 1 d . . .
N1 N 0.37551(11) 1.03022(8) 0.41446(14) 0.0379(9) Uani 1 1 d . A .
N2 N 0.34343(11) 1.04095(8) 0.49516(14) 0.0367(9) Uani 1 1 d . A .
N3 N 0.37755(11) 1.09833(8) 0.43832(17) 0.0429(10) Uani 1 1 d . . .
Si2 Si 0.34449(4) 1.12085(3) 0.42517(6) 0.0453(4) Uani 1 1 d . . .
Si1 Si 0.42270(4) 1.10489(3) 0.43961(7) 0.0533(4) Uani 1 1 d . . .
N7 N 0.36855(10) 0.47038(8) 0.47370(14) 0.0327(9) Uani 1 1 d . . .
N6 N 0.37328(12) 0.89908(9) 0.45882(15) 0.0426(11) Uani 1 1 d . . .
N9 N 0.36831(10) 0.40198(8) 0.44766(16) 0.0374(9) Uani 1 1 d . . .
N5 N 0.40098(12) 0.95838(9) 0.40499(16) 0.0468(11) Uani 1 1 d . . .
N4 N 0.36395(11) 0.96831(9) 0.48277(15) 0.0386(10) Uani 1 1 d . . .
N8 N 0.40541(10) 0.46031(8) 0.39550(15) 0.0368(10) Uani 1 1 d . . .
C45 C 0.34772(12) 0.51414(10) 0.48708(15) 0.0307(10) Uani 1 1 d . . .
C9 C 0.37665(12) 1.00343(10) 0.42929(16) 0.0346(11) Uani 1 1 d . . .
C52 C 0.38240(11) 0.50529(9) 0.41980(16) 0.0284(9) Uani 1 1 d . . .
C1 C 0.36299(12) 0.99565(10) 0.46916(16) 0.0343(11) Uani 1 1 d . A .
C2 C 0.34771(12) 1.01328(10) 0.49963(18) 0.0350(11) Uani 1 1 d . . .
C17 C 0.32193(13) 1.05533(10) 0.52473(17) 0.0387(11) Uani 1 1 d . . .
C6 C 0.33106(15) 0.95103(12) 0.5890(2) 0.0487(14) Uani 1 1 d . A .
H6 H 0.3280 0.9361 0.6080 0.058 Uiso 1 1 calc R . .
C44 C 0.36711(11) 0.49698(9) 0.45849(15) 0.0274(9) Uani 1 1 d . B .
C4 C 0.34901(12) 0.96898(11) 0.52256(16) 0.0375(11) Uani 1 1 d . A .
C3 C 0.33868(12) 0.99555(11) 0.53463(18) 0.0379(11) Uani 1 1 d . A .
C55 C 0.39960(12) 0.53247(10) 0.36783(17) 0.0332(11) Uani 1 1 d . . .
C51 C 0.31856(13) 0.50034(11) 0.56010(16) 0.0400(12) Uani 1 1 d . . .
H51 H 0.3089 0.5178 0.5672 0.048 Uiso 1 1 calc R . .
C48 C 0.34740(14) 0.44789(11) 0.53941(18) 0.0400(12) Uani 1 1 d . . .
H48 H 0.3569 0.4303 0.5326 0.048 Uiso 1 1 calc R . .
C54 C 0.41252(12) 0.50568(10) 0.35672(17) 0.0355(11) Uani 1 1 d . B .
C56 C 0.40502(13) 0.55509(10) 0.34139(18) 0.0371(11) Uani 1 1 d . B .
H56 H 0.3962 0.5728 0.3489 0.044 Uiso 1 1 calc R . .
C57 C 0.42324(15) 0.55127(11) 0.3046(2) 0.0497(14) Uani 1 1 d . . .
H57 H 0.4272 0.5665 0.2864 0.060 Uiso 1 1 calc R B .
C8 C 0.32442(15) 0.99975(12) 0.5759(2) 0.0487(14) Uani 1 1 d . . .
H8 H 0.3175 1.0176 0.5850 0.058 Uiso 1 1 calc R A .
C47 C 0.35145(12) 0.47007(11) 0.51226(16) 0.0360(11) Uani 1 1 d . . .
C11 C 0.40379(15) 1.00315(11) 0.36383(19) 0.0449(13) Uani 1 1 d . . .
C49 C 0.32908(15) 0.45223(11) 0.57672(19) 0.0463(13) Uani 1 1 d . . .
H49 H 0.3260 0.4374 0.5959 0.056 Uiso 1 1 calc R . .
C19 C 0.31715(19) 1.09039(11) 0.5790(2) 0.0571(15) Uani 1 1 d . . .
H19 H 0.3282 1.1030 0.5978 0.068 Uiso 1 1 calc R A .
C5 C 0.34531(14) 0.94623(11) 0.5494(2) 0.0448(13) Uani 1 1 d . . .
H5 H 0.3523 0.9283 0.5408 0.054 Uiso 1 1 calc R A .
C50 C 0.31484(15) 0.47869(12) 0.58664(17) 0.0452(13) Uani 1 1 d . . .
H50 H 0.3024 0.4812 0.6125 0.054 Uiso 1 1 calc R . .
C10 C 0.39438(14) 0.98536(11) 0.39883(18) 0.0440(12) Uani 1 1 d . A .
C18 C 0.33815(15) 1.07410(10) 0.55263(17) 0.0432(12) Uani 1 1 d . A .
C53 C 0.40118(11) 0.48752(10) 0.39059(17) 0.0325(10) Uani 1 1 d . B .
C13 C 0.39565(17) 1.05194(12) 0.3478(2) 0.0522(14) Uani 1 1 d . . .
H13 H 0.3870 1.0697 0.3551 0.063 Uiso 1 1 calc R A .
C14 C 0.41269(17) 1.04759(13) 0.3096(2) 0.0584(16) Uani 1 1 d . A .
H14 H 0.4156 1.0625 0.2906 0.070 Uiso 1 1 calc R . .
C46 C 0.33707(12) 0.49643(10) 0.52150(16) 0.0323(10) Uani 1 1 d . . .
C58 C 0.43619(17) 0.52526(11) 0.2932(2) 0.0533(16) Uani 1 1 d . B .
H58 H 0.4486 0.5232 0.2673 0.064 Uiso 1 1 calc R . .
C12 C 0.39146(15) 1.02991(11) 0.37545(19) 0.0445(12) Uani 1 1 d . A .
C59 C 0.43138(16) 0.50259(11) 0.31868(19) 0.0492(14) Uani 1 1 d . . .
H59 H 0.4407 0.4851 0.3107 0.059 Uiso 1 1 calc R B .
C20 C 0.2805(2) 1.08823(13) 0.5780(3) 0.0691(19) Uani 1 1 d . A .
H20 H 0.2663 1.1000 0.5950 0.083 Uiso 1 1 calc R . .
C16 C 0.42066(18) 0.99908(13) 0.3257(2) 0.0622(17) Uani 1 1 d . A .
H16 H 0.4288 0.9813 0.3178 0.075 Uiso 1 1 calc R . .
C23 C 0.26713(16) 1.03233(15) 0.4958(3) 0.070(2) Uani 1 1 d . . .
H23A H 0.2778 1.0141 0.5001 0.104 Uiso 1 1 calc R A .
H23B H 0.2707 1.0381 0.4665 0.104 Uiso 1 1 calc R . .
H23C H 0.2415 1.0315 0.5019 0.104 Uiso 1 1 calc R . .
C21 C 0.26440(16) 1.06924(14) 0.5524(3) 0.065(2) Uani 1 1 d . . .
H21 H 0.2392 1.0671 0.5534 0.078 Uiso 1 1 calc R A .
C15 C 0.4256(2) 1.02176(13) 0.2985(2) 0.069(2) Uani 1 1 d . . .
H15 H 0.4378 1.0193 0.2725 0.083 Uiso 1 1 calc R A .
C22 C 0.28456(15) 1.05275(11) 0.5248(2) 0.0502(14) Uani 1 1 d . A .
C24 C 0.37813(18) 1.07613(14) 0.5555(2) 0.0631(17) Uani 1 1 d . . .
H24A H 0.3882 1.0579 0.5611 0.095 Uiso 1 1 calc R A .
H24B H 0.3846 1.0887 0.5785 0.095 Uiso 1 1 calc R . .
H24C H 0.3877 1.0832 0.5289 0.095 Uiso 1 1 calc R . .
C7 C 0.32106(18) 0.97789(13) 0.6013(2) 0.0617(17) Uani 1 1 d . A .
H7 H 0.3116 0.9806 0.6288 0.074 Uiso 1 1 calc R . .
Si3 Si 0.41075(5) 0.88016(4) 0.46852(6) 0.0526(4) Uani 1 1 d . . .
Si4 Si 0.33143(5) 0.88653(4) 0.45221(7) 0.0668(5) Uani 1 1 d . . .
C25 C 0.30140(15) 1.10869(13) 0.4486(3) 0.0610(16) Uani 1 1 d . . .
H25A H 0.2962 1.0900 0.4386 0.092 Uiso 1 1 calc R . .
H25B H 0.2820 1.1211 0.4402 0.092 Uiso 1 1 calc R . .
H25C H 0.3034 1.1086 0.4794 0.092 Uiso 1 1 calc R . .
C29 C 0.4390(2) 1.12277(14) 0.3905(3) 0.076(2) Uani 1 1 d . . .
H29A H 0.4312 1.1124 0.3656 0.115 Uiso 1 1 calc R . .
H29B H 0.4651 1.1238 0.3909 0.115 Uiso 1 1 calc R . .
H29C H 0.4290 1.1414 0.3893 0.115 Uiso 1 1 calc R . .
C27 C 0.35285(19) 1.15653(12) 0.4445(3) 0.0657(17) Uani 1 1 d . . .
H27A H 0.3595 1.1559 0.4744 0.099 Uiso 1 1 calc R . .
H27B H 0.3311 1.1676 0.4410 0.099 Uiso 1 1 calc R . .
H27C H 0.3723 1.1648 0.4282 0.099 Uiso 1 1 calc R . .
C28 C 0.4360(2) 1.12660(15) 0.4855(3) 0.072(2) Uani 1 1 d . . .
H28A H 0.4263 1.1452 0.4820 0.109 Uiso 1 1 calc R . .
H28B H 0.4622 1.1275 0.4871 0.109 Uiso 1 1 calc R . .
H28C H 0.4266 1.1185 0.5115 0.109 Uiso 1 1 calc R . .
C30 C 0.44883(16) 1.07219(15) 0.4460(3) 0.075(2) Uani 1 1 d . . .
H30A H 0.4390 1.0615 0.4696 0.113 Uiso 1 1 calc R . .
H30B H 0.4739 1.0766 0.4518 0.113 Uiso 1 1 calc R . .
H30C H 0.4472 1.0613 0.4201 0.113 Uiso 1 1 calc R . .
C26 C 0.3378(2) 1.12454(15) 0.3673(2) 0.0724(19) Uani 1 1 d . . .
H26A H 0.3587 1.1337 0.3548 0.109 Uiso 1 1 calc R . .
H26B H 0.3164 1.1356 0.3619 0.109 Uiso 1 1 calc R . .
H26C H 0.3349 1.1063 0.3546 0.109 Uiso 1 1 calc R . .
N11 N 0.34076(10) 0.54157(8) 0.48079(14) 0.0352(9) Uani 1 1 d . . .
N12 N 0.37833(12) 0.60048(8) 0.43400(17) 0.0444(11) Uani 1 1 d . . .
N10 N 0.38155(10) 0.53209(8) 0.40579(14) 0.0329(9) Uani 1 1 d . B .
Si8 Si 0.42202(4) 0.60767(3) 0.44482(7) 0.0525(4) Uani 1 1 d . . .
Si5 Si 0.32350(4) 0.39580(3) 0.44190(6) 0.0435(3) Uani 1 1 d . . .
Si7 Si 0.34425(5) 0.62225(3) 0.42154(6) 0.0509(4) Uani 1 1 d . . .
Si6 Si 0.39974(4) 0.37889(3) 0.46360(5) 0.0440(4) Uani 1 1 d . . .
C83 C 0.30323(16) 0.38015(15) 0.4904(2) 0.0594(17) Uani 1 1 d . . .
H83A H 0.3145 0.3623 0.4961 0.089 Uiso 1 1 calc R . .
H83B H 0.2775 0.3775 0.4860 0.089 Uiso 1 1 calc R . .
H83C H 0.3070 0.3925 0.5145 0.089 Uiso 1 1 calc R . .
C86 C 0.39056(19) 0.34239(12) 0.4457(3) 0.0680(18) Uani 1 1 d . . .
H86A H 0.3681 0.3360 0.4580 0.102 Uiso 1 1 calc R . .
H86B H 0.4101 0.3304 0.4548 0.102 Uiso 1 1 calc R . .
H86C H 0.3887 0.3419 0.4149 0.102 Uiso 1 1 calc R . .
C67 C 0.36190(18) 0.57652(14) 0.5491(2) 0.0602(17) Uani 1 1 d . . .
H67A H 0.3642 0.5906 0.5711 0.090 Uiso 1 1 calc R . .
H67B H 0.3737 0.5829 0.5233 0.090 Uiso 1 1 calc R . .
H67C H 0.3731 0.5594 0.5586 0.090 Uiso 1 1 calc R . .
C65 C 0.27853(14) 0.54895(11) 0.4972(2) 0.0486(13) Uani 1 1 d . . .
C82 C 0.29922(15) 0.42853(12) 0.4304(3) 0.0603(18) Uani 1 1 d . . .
H82A H 0.2981 0.4398 0.4560 0.091 Uiso 1 1 calc R . .
H82B H 0.2749 0.4243 0.4209 0.091 Uiso 1 1 calc R . .
H82C H 0.3119 0.4387 0.4083 0.091 Uiso 1 1 calc R . .
C60 C 0.31404(13) 0.55382(10) 0.50645(16) 0.0374(11) Uani 1 1 d . . .
C84 C 0.31273(19) 0.37193(14) 0.3968(2) 0.0635(18) Uani 1 1 d . . .
H84A H 0.3237 0.3790 0.3709 0.095 Uiso 1 1 calc R . .
H84B H 0.2868 0.3709 0.3932 0.095 Uiso 1 1 calc R . .
H84C H 0.3222 0.3535 0.4030 0.095 Uiso 1 1 calc R . .
C85 C 0.44477(14) 0.38999(14) 0.4436(3) 0.0663(18) Uani 1 1 d . . .
H85A H 0.4430 0.3945 0.4135 0.099 Uiso 1 1 calc R . .
H85B H 0.4620 0.3750 0.4475 0.099 Uiso 1 1 calc R . .
H85C H 0.4528 0.4062 0.4593 0.099 Uiso 1 1 calc R . .
C62 C 0.29708(19) 0.58318(13) 0.56423(19) 0.0583(16) Uani 1 1 d . . .
H62 H 0.3028 0.5957 0.5863 0.070 Uiso 1 1 calc R . .
C61 C 0.32394(15) 0.57156(10) 0.54041(17) 0.0441(12) Uani 1 1 d . . .
C66 C 0.26735(15) 0.53129(13) 0.4605(2) 0.0560(15) Uani 1 1 d . . .
H66A H 0.2747 0.5401 0.4341 0.084 Uiso 1 1 calc R . .
H66B H 0.2413 0.5291 0.4607 0.084 Uiso 1 1 calc R . .
H66C H 0.2787 0.5132 0.4628 0.084 Uiso 1 1 calc R . .
C87 C 0.4017(2) 0.37746(14) 0.5224(2) 0.0679(18) Uani 1 1 d . . .
H87A H 0.4025 0.3962 0.5338 0.102 Uiso 1 1 calc R . .
H87B H 0.4231 0.3674 0.5312 0.102 Uiso 1 1 calc R . .
H87C H 0.3804 0.3680 0.5332 0.102 Uiso 1 1 calc R . .
K1 K 0.5000 0.5000 0.13437(5) 0.0414(4) Uani 1 2 d S . .
K2 K 0.5000 0.0000 0.11461(7) 0.0578(5) Uani 1 2 d S . .
K3 K 0.25773(3) 0.50308(3) 0.76363(4) 0.0495(3) Uani 1 1 d . . .
C80A C 0.3813(8) 0.4236(5) 0.3295(7) 0.053(7) Uani 0.407(16) 1 d P B 1
C81A C 0.4815(6) 0.4678(5) 0.4209(6) 0.058(6) Uani 0.407(16) 1 d P B 1
C72 C 0.4463(2) 0.62354(15) 0.3993(3) 0.073(2) Uani 1 1 d . . .
H72A H 0.4449 0.6112 0.3749 0.109 Uiso 1 1 calc R . .
H72B H 0.4714 0.6264 0.4069 0.109 Uiso 1 1 calc R . .
H72C H 0.4353 0.6413 0.3923 0.109 Uiso 1 1 calc R . .
C70 C 0.3214(3) 0.63624(19) 0.4694(3) 0.110(4) Uani 1 1 d . . .
H70A H 0.3130 0.6210 0.4870 0.165 Uiso 1 1 calc R . .
H70B H 0.3010 0.6476 0.4608 0.165 Uiso 1 1 calc R . .
H70C H 0.3382 0.6475 0.4856 0.165 Uiso 1 1 calc R . .
C69 C 0.3582(2) 0.65307(14) 0.3895(3) 0.075(2) Uani 1 1 d . . .
H69A H 0.3771 0.6630 0.4043 0.112 Uiso 1 1 calc R . .
H69B H 0.3376 0.6653 0.3854 0.112 Uiso 1 1 calc R . .
H69C H 0.3670 0.6469 0.3620 0.112 Uiso 1 1 calc R . .
C68 C 0.3100(2) 0.60260(17) 0.3922(3) 0.089(3) Uani 1 1 d . . .
H68A H 0.3206 0.5950 0.3665 0.134 Uiso 1 1 calc R . .
H68B H 0.2901 0.6148 0.3848 0.134 Uiso 1 1 calc R . .
H68C H 0.3011 0.5875 0.4099 0.134 Uiso 1 1 calc R . .
C73 C 0.44604(17) 0.57544(16) 0.4597(3) 0.076(2) Uani 1 1 d . . .
H73A H 0.4364 0.5684 0.4863 0.114 Uiso 1 1 calc R . .
H73B H 0.4716 0.5794 0.4631 0.114 Uiso 1 1 calc R . .
H73C H 0.4428 0.5616 0.4375 0.114 Uiso 1 1 calc R . .
C71 C 0.4274(3) 0.63201(17) 0.4903(3) 0.089(3) Uani 1 1 d . . .
H71A H 0.4119 0.6481 0.4861 0.134 Uiso 1 1 calc R . .
H71B H 0.4523 0.6380 0.4920 0.134 Uiso 1 1 calc R . .
H71C H 0.4207 0.6227 0.5165 0.134 Uiso 1 1 calc R . .
C63 C 0.26069(19) 0.57643(15) 0.5558(2) 0.0669(19) Uani 1 1 d . . .
H63 H 0.2424 0.5836 0.5735 0.080 Uiso 1 1 calc R . .
C64 C 0.25178(17) 0.56001(15) 0.5230(2) 0.0640(18) Uani 1 1 d . . .
H64 H 0.2274 0.5560 0.5174 0.077 Uiso 1 1 calc R . .
O1 O 0.52228(11) 0.54463(8) 0.18708(14) 0.0557(10) Uani 1 1 d . . .
O2 O 0.43843(11) 0.50549(8) 0.18399(15) 0.0615(11) Uani 1 1 d . . .
O3 O 0.54930(11) 0.52052(10) 0.08043(16) 0.0716(13) Uani 1 1 d . . .
O4 O 0.46125(12) 0.53669(10) 0.07999(17) 0.0734(13) Uani 1 1 d . . .
C105 C 0.49558(19) 0.56304(13) 0.2004(3) 0.0664(18) Uani 1 1 d . . .
H10A H 0.4771 0.5529 0.2158 0.100 Uiso 1 1 calc R . .
H10B H 0.4849 0.5720 0.1757 0.100 Uiso 1 1 calc R . .
H10C H 0.5061 0.5770 0.2188 0.100 Uiso 1 1 calc R . .
C104 C 0.54161(17) 0.53388(12) 0.2224(2) 0.0556(15) Uani 1 1 d . . .
H10D H 0.5260 0.5217 0.2393 0.067 Uiso 1 1 calc R . .
H10E H 0.5500 0.5491 0.2406 0.067 Uiso 1 1 calc R . .
C107 C 0.42708(16) 0.48208(12) 0.2058(2) 0.0570(15) Uani 1 1 d . . .
H10F H 0.4129 0.4702 0.1867 0.068 Uiso 1 1 calc R . .
H10G H 0.4115 0.4876 0.2295 0.068 Uiso 1 1 calc R . .
C108 C 0.5690(2) 0.50232(19) 0.0541(3) 0.085(2) Uani 1 1 d . . .
H10H H 0.5908 0.4961 0.0690 0.102 Uiso 1 1 calc R . .
H10I H 0.5765 0.5121 0.0281 0.102 Uiso 1 1 calc R . .
C110 C 0.4526(2) 0.52102(18) 0.0431(2) 0.078(2) Uani 1 1 d . . .
H11A H 0.4395 0.5328 0.0229 0.093 Uiso 1 1 calc R . .
H11B H 0.4749 0.5147 0.0293 0.093 Uiso 1 1 calc R . .
C106 C 0.4091(2) 0.52172(15) 0.1714(3) 0.078(2) Uani 1 1 d . . .
H10J H 0.3935 0.5109 0.1530 0.118 Uiso 1 1 calc R . .
H10K H 0.4178 0.5379 0.1560 0.118 Uiso 1 1 calc R . .
H10L H 0.3958 0.5277 0.1963 0.118 Uiso 1 1 calc R . .
C111 C 0.4783(2) 0.56197(16) 0.0700(3) 0.087(2) Uani 1 1 d . . .
H11C H 0.5006 0.5583 0.0549 0.130 Uiso 1 1 calc R . .
H11D H 0.4836 0.5720 0.0961 0.130 Uiso 1 1 calc R . .
H11E H 0.4624 0.5731 0.0523 0.130 Uiso 1 1 calc R . .
O6 O 0.5224(2) 0.03392(18) 0.1818(3) 0.135(3) Uani 1 1 d . . .
O5 O 0.43005(15) 0.00647(14) 0.1473(3) 0.110(2) Uani 1 1 d . . .
O15 O 0.26090(14) 0.47238(10) 0.68732(16) 0.0726(13) Uani 1 1 d . . .
O8 O 0.28808(15) 0.54159(10) 0.7065(2) 0.0841(16) Uani 1 1 d . . .
O10 O 0.29295(12) 0.50233(11) 0.84016(15) 0.0712(13) Uani 1 1 d . . .
O11 O 0.25544(15) 0.55019(11) 0.81960(19) 0.0853(16) Uani 1 1 d . . .
O14 O 0.31682(14) 0.46919(14) 0.74638(17) 0.0933(18) Uani 1 1 d . . .
O9 O 0.21395(14) 0.53357(10) 0.70895(19) 0.0813(15) Uani 1 1 d . . .
O13 O 0.19305(15) 0.50034(12) 0.8026(2) 0.105(2) Uani 1 1 d . . .
O12 O 0.22690(18) 0.44991(12) 0.7844(2) 0.0998(19) Uani 1 1 d . . .
C39 C 0.4332(2) 0.86669(14) 0.4202(2) 0.075(2) Uani 1 1 d . . .
H39A H 0.4177 0.8531 0.4065 0.112 Uiso 1 1 calc R . .
H39B H 0.4558 0.8580 0.4279 0.112 Uiso 1 1 calc R . .
H39C H 0.4378 0.8819 0.4007 0.112 Uiso 1 1 calc R . .
C43 C 0.3101(2) 0.87463(16) 0.5026(3) 0.085(3) Uani 1 1 d . . .
H43A H 0.3271 0.8633 0.5185 0.128 Uiso 1 1 calc R . .
H43B H 0.2888 0.8637 0.4962 0.128 Uiso 1 1 calc R . .
H43C H 0.3033 0.8907 0.5196 0.128 Uiso 1 1 calc R . .
C40 C 0.4022(2) 0.84983(15) 0.5029(3) 0.081(2) Uani 1 1 d . . .
H40A H 0.3918 0.8560 0.5296 0.122 Uiso 1 1 calc R . .
H40B H 0.4247 0.8402 0.5083 0.122 Uiso 1 1 calc R . .
H40C H 0.3855 0.8373 0.4887 0.122 Uiso 1 1 calc R . .
C42 C 0.3015(2) 0.9132(2) 0.4277(3) 0.108(3) Uani 1 1 d . . .
H42A H 0.3037 0.9305 0.4433 0.162 Uiso 1 1 calc R . .
H42B H 0.2767 0.9068 0.4288 0.162 Uiso 1 1 calc R . .
H42C H 0.3086 0.9161 0.3983 0.162 Uiso 1 1 calc R . .
C38 C 0.4456(2) 0.9024(2) 0.4958(4) 0.104(3) Uani 1 1 d . . .
H38A H 0.4548 0.9161 0.4758 0.157 Uiso 1 1 calc R . .
H38B H 0.4653 0.8908 0.5056 0.157 Uiso 1 1 calc R . .
H38C H 0.4347 0.9118 0.5199 0.157 Uiso 1 1 calc R . .
C41 C 0.3315(3) 0.8552(2) 0.4161(4) 0.133(5) Uani 1 1 d . . .
H41A H 0.3328 0.8613 0.3867 0.199 Uiso 1 1 calc R . .
H41B H 0.3094 0.8447 0.4204 0.199 Uiso 1 1 calc R . .
H41C H 0.3522 0.8436 0.4226 0.199 Uiso 1 1 calc R . .
C90 C 0.2305(3) 0.55551(17) 0.6865(3) 0.091(3) Uani 1 1 d . . .
H90A H 0.2342 0.5716 0.7051 0.109 Uiso 1 1 calc R . .
H90B H 0.2155 0.5612 0.6623 0.109 Uiso 1 1 calc R . .
C102 C 0.2820(2) 0.44853(15) 0.6902(3) 0.085(2) Uani 1 1 d . . .
H10M H 0.2841 0.4395 0.6623 0.102 Uiso 1 1 calc R . .
H10N H 0.2713 0.4353 0.7103 0.102 Uiso 1 1 calc R . .
C99 C 0.1889(2) 0.5076(2) 0.8461(3) 0.099(3) Uani 1 1 d . . .
H99A H 0.1634 0.5098 0.8525 0.149 Uiso 1 1 calc R . .
H99B H 0.2014 0.5249 0.8518 0.149 Uiso 1 1 calc R . .
H99C H 0.1989 0.4929 0.8638 0.149 Uiso 1 1 calc R . .
C100 C 0.3505(2) 0.4764(2) 0.7650(3) 0.108(3) Uani 1 1 d . . .
H10O H 0.3658 0.4601 0.7665 0.162 Uiso 1 1 calc R . .
H10P H 0.3466 0.4836 0.7935 0.162 Uiso 1 1 calc R . .
H10Q H 0.3622 0.4906 0.7478 0.162 Uiso 1 1 calc R . .
C89 C 0.2660(3) 0.54411(17) 0.6715(3) 0.094(3) Uani 1 1 d . . .
H89A H 0.2625 0.5259 0.6580 0.113 Uiso 1 1 calc R . .
H89B H 0.2769 0.5567 0.6506 0.113 Uiso 1 1 calc R . .
C91 C 0.1769(2) 0.5392(2) 0.7211(4) 0.112(4) Uani 1 1 d . . .
H91A H 0.1766 0.5529 0.7438 0.167 Uiso 1 1 calc R . .
H91B H 0.1657 0.5221 0.7311 0.167 Uiso 1 1 calc R . .
H91C H 0.1637 0.5462 0.6967 0.167 Uiso 1 1 calc R . .
C101 C 0.3190(2) 0.45811(17) 0.7060(3) 0.083(2) Uani 1 1 d . . .
H10R H 0.3356 0.4423 0.7061 0.100 Uiso 1 1 calc R . .
H10S H 0.3287 0.4722 0.6864 0.100 Uiso 1 1 calc R . .
C92 C 0.2970(2) 0.4771(2) 0.8609(3) 0.108(3) Uani 1 1 d . . .
H92A H 0.3189 0.4774 0.8778 0.162 Uiso 1 1 calc R . .
H92B H 0.2985 0.4623 0.8400 0.162 Uiso 1 1 calc R . .
H92C H 0.2764 0.4739 0.8793 0.162 Uiso 1 1 calc R . .
C103 C 0.2262(3) 0.46481(18) 0.6721(3) 0.102(3) Uani 1 1 d . . .
H10T H 0.2286 0.4549 0.6454 0.152 Uiso 1 1 calc R . .
H10U H 0.2119 0.4815 0.6677 0.152 Uiso 1 1 calc R . .
H10V H 0.2144 0.4530 0.6929 0.152 Uiso 1 1 calc R . .
C97 C 0.1902(2) 0.4519(2) 0.8004(5) 0.122(4) Uani 1 1 d . . .
H97A H 0.1760 0.4363 0.7894 0.146 Uiso 1 1 calc R . .
H97B H 0.1905 0.4507 0.8315 0.146 Uiso 1 1 calc R . .
C93 C 0.2883(2) 0.5247(2) 0.8685(3) 0.102(3) Uani 1 1 d . . .
H93A H 0.3085 0.5252 0.8887 0.123 Uiso 1 1 calc R . .
H93B H 0.2660 0.5220 0.8848 0.123 Uiso 1 1 calc R . .
C95 C 0.2470(3) 0.57626(17) 0.8050(4) 0.100(3) Uani 1 1 d . . .
H95A H 0.2482 0.5894 0.8284 0.150 Uiso 1 1 calc R . .
H95B H 0.2228 0.5762 0.7933 0.150 Uiso 1 1 calc R . .
H95C H 0.2641 0.5817 0.7831 0.150 Uiso 1 1 calc R . .
C94 C 0.2865(3) 0.5512(2) 0.8453(3) 0.102(3) Uani 1 1 d . . .
H94A H 0.2849 0.5668 0.8653 0.123 Uiso 1 1 calc R . .
H94B H 0.3081 0.5536 0.8276 0.123 Uiso 1 1 calc R . .
C88 C 0.3241(2) 0.53639(18) 0.6939(4) 0.115(4) Uani 1 1 d . . .
H88A H 0.3250 0.5196 0.6767 0.173 Uiso 1 1 calc R . .
H88B H 0.3391 0.5340 0.7190 0.173 Uiso 1 1 calc R . .
H88C H 0.3330 0.5520 0.6773 0.173 Uiso 1 1 calc R . .
C96 C 0.2451(3) 0.42702(17) 0.7991(3) 0.099(3) Uani 1 1 d . . .
H96A H 0.2477 0.4283 0.8297 0.148 Uiso 1 1 calc R . .
H96B H 0.2687 0.4262 0.7859 0.148 Uiso 1 1 calc R . .
H96C H 0.2316 0.4103 0.7920 0.148 Uiso 1 1 calc R . .
C98 C 0.1740(3) 0.47713(19) 0.7880(4) 0.119(4) Uani 1 1 d . . .
C109 C 0.5704(2) 0.54435(16) 0.0940(3) 0.078(2) Uani 1 1 d . . .
H10W H 0.5907 0.5380 0.1110 0.117 Uiso 1 1 calc R . .
H10X H 0.5554 0.5567 0.1109 0.117 Uiso 1 1 calc R . .
H10Y H 0.5793 0.5543 0.0692 0.117 Uiso 1 1 calc R . .
O7 O 0.5049(2) 0.05379(16) 0.0800(3) 0.1329(15) Uani 1 1 d . . .
C114 C 0.5307(3) 0.0599(2) 0.0522(5) 0.1329(15) Uani 1 1 d . . .
C116 C 0.5574(3) 0.0297(2) 0.1946(4) 0.124(4) Uani 1 1 d . . .
H11F H 0.5572 0.0168 0.2189 0.149 Uiso 1 1 calc R . .
H11G H 0.5672 0.0474 0.2046 0.149 Uiso 1 1 calc R . .
C117 C 0.4975(5) 0.0423(3) 0.2113(5) 0.196(8) Uani 1 1 d . . .
H11H H 0.5001 0.0312 0.2369 0.294 Uiso 1 1 calc R . .
H11I H 0.4734 0.0399 0.1998 0.294 Uiso 1 1 calc R . .
H11J H 0.5015 0.0618 0.2181 0.294 Uiso 1 1 calc R . .
C119 C 0.4176(3) -0.0181(4) 0.1610(5) 0.167(6) Uani 1 1 d . . .
H11K H 0.4161 -0.0311 0.1370 0.200 Uiso 1 1 calc R . .
H11L H 0.3934 -0.0158 0.1729 0.200 Uiso 1 1 calc R . .
C115 C 0.4892(3) 0.0755(2) 0.0975(4) 0.1329(15) Uani 1 1 d . . .
H11M H 0.5042 0.0918 0.0936 0.199 Uiso 1 1 calc R . .
H11N H 0.4858 0.0721 0.1276 0.199 Uiso 1 1 calc R . .
H11O H 0.4659 0.0785 0.0841 0.199 Uiso 1 1 calc R . .
C118 C 0.4064(3) 0.0215(3) 0.1212(5) 0.151(5) Uani 1 1 d . . .
H11P H 0.3974 0.0094 0.0988 0.226 Uiso 1 1 calc R . .
H11Q H 0.4191 0.0371 0.1087 0.226 Uiso 1 1 calc R . .
H11R H 0.3863 0.0283 0.1381 0.226 Uiso 1 1 calc R . .
C113 C 0.5473(3) 0.0400(2) 0.0308(4) 0.1329(15) Uani 1 1 d . . .
O20 O 0.5416(2) 0.01205(16) 0.0441(3) 0.1329(15) Uani 1 1 d . . .
C112 C 0.5543(3) -0.0091(2) 0.0196(4) 0.1329(15) Uani 1 1 d . . .
H11S H 0.5454 -0.0070 -0.0093 0.199 Uiso 1 1 calc R . .
H11T H 0.5460 -0.0267 0.0311 0.199 Uiso 1 1 calc R . .
H11U H 0.5805 -0.0088 0.0195 0.199 Uiso 1 1 calc R . .
C81B C 0.4807(3) 0.4662(3) 0.3983(7) 0.067(5) Uani 0.593(16) 1 d P B 2
C80B C 0.3698(6) 0.4285(4) 0.3312(7) 0.075(7) Uani 0.593(16) 1 d P B 2
C38B C 0.3655(10) 0.9235(10) 0.3431(15) 0.067(12) Uiso 0.226(14) 1 d P A 4
C37B C 0.4721(8) 0.9702(6) 0.3974(11) 0.052(8) Uiso 0.226(14) 1 d P A 4
C37A C 0.4742(2) 0.9725(2) 0.4247(5) 0.076(3) Uani 0.774(14) 1 d P A 5
C38A C 0.3805(4) 0.9181(2) 0.3429(3) 0.081(4) Uani 0.774(14) 1 d P A 5
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'
K K 0.2009 0.2494 '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
C36A C31A C32A 120.0 . .
C36A C31A N5 128.1(3) . .
C32A C31A N5 111.9(3) . .
C31A C36A C35A 120.0 . .
C31A C36A C37A 112.8(4) . .
C35A C36A C37A 127.1(4) . .
C34A C35A C36A 120.0 . .
C33A C34A C35A 120.0 . .
C34A C33A C32A 120.0 . .
C33A C32A C31A 120.0 . .
C33A C32A C38A 111.0(5) . .
C31A C32A C38A 128.8(5) . .
C36B C31B C32B 120.0 . .
C36B C31B N5 126.5(3) . .
C32B C31B N5 113.5(3) . .
C35B C36B C31B 120.0 . .
C35B C36B C37B 134.1(11) . .
C31B C36B C37B 105.6(11) . .
C36B C35B C34B 120.0 . .
C35B C34B C33B 120.0 . .
C32B C33B C34B 120.0 . .
C33B C32B C31B 120.0 . .
C33B C32B C38B 114.1(18) . .
C31B C32B C38B 125.4(17) . .
C75A C74A C79A 120.0 . .
C75A C74A N8 117.6(3) . .
C79A C74A N8 122.4(3) . .
C74A C75A C76A 120.0 . .
C74A C75A C80A 121.2(8) . .
C76A C75A C80A 118.7(8) . .
C75A C76A C77A 120.0 . .
C76A C77A C78A 120.0 . .
C77A C78A C79A 120.0 . .
C74A C79A C78A 120.0 . .
C74A C79A C81A 122.0(9) . .
C78A C79A C81A 117.6(9) . .
C79B C74B C75B 120.0 . .
C79B C74B N8 114.3(3) . .
C75B C74B N8 124.6(3) . .
C74B C79B C78B 120.0 . .
C74B C79B C81B 122.4(6) . .
C78B C79B C81B 117.6(6) . .
C77B C78B C79B 120.0 . .
C76B C77B C78B 120.0 . .
C77B C76B C75B 120.0 . .
C74B C75B C76B 120.0 . .
C74B C75B C80B 114.6(7) . .
C76B C75B C80B 125.4(7) . .
N2 Co1 N3 136.7(2) . .
N2 Co1 N1 96.75(17) . .
N3 Co1 N1 123.7(2) . .
N9 Co3 N8 136.8(2) . .
N9 Co3 N7 124.35(18) . .
N8 Co3 N7 95.87(17) . .
N6 Co2 N5 133.1(2) . .
N6 Co2 N4 128.7(2) . .
N5 Co2 N4 96.49(19) . .
N11 Co4 N12 133.8(2) . .
N11 Co4 N10 96.42(17) . .
N12 Co4 N10 126.54(18) . .
C12 N1 C9 106.4(4) . .
C12 N1 Co1 128.9(4) . .
C9 N1 Co1 123.9(3) . .
C2 N2 C17 118.9(4) . .
C2 N2 Co1 123.7(4) . .
C17 N2 Co1 117.1(3) . .
Si2 N3 Si1 126.9(2) . .
Si2 N3 Co1 114.2(2) . .
Si1 N3 Co1 118.7(2) . .
N3 Si2 C26 113.6(3) . .
N3 Si2 C27 113.2(3) . .
C26 Si2 C27 104.9(4) . .
N3 Si2 C25 109.0(2) . .
C26 Si2 C25 107.9(4) . .
C27 Si2 C25 107.9(3) . .
N3 Si1 C28 112.7(3) . .
N3 Si1 C30 111.0(3) . .
C28 Si1 C30 104.7(4) . .
N3 Si1 C29 112.5(3) . .
C28 Si1 C29 107.4(4) . .
C30 Si1 C29 108.1(4) . .
C44 N7 C47 107.6(4) . .
C44 N7 Co3 123.6(3) . .
C47 N7 Co3 128.0(3) . .
Si4 N6 Si3 126.1(3) . .
Si4 N6 Co2 120.2(3) . .
Si3 N6 Co2 113.6(2) . .
Si6 N9 Si5 126.4(2) . .
Si6 N9 Co3 115.5(2) . .
Si5 N9 Co3 117.9(2) . .
C10 N5 C31A 116.3(4) . .
C10 N5 C31B 116.4(4) . .
C31A N5 C31B 14.49(6) . .
C10 N5 Co2 124.3(4) . .
C31A N5 Co2 117.6(3) . .
C31B N5 Co2 119.4(3) . .
C4 N4 C1 104.5(4) . .
C4 N4 Co2 129.6(4) . .
C1 N4 Co2 125.9(4) . .
C53 N8 C74A 118.2(4) . .
C53 N8 C74B 116.6(4) . .
C74A N8 C74B 16.78(6) . .
C53 N8 Co3 125.0(3) . .
C74A N8 Co3 115.2(3) . .
C74B N8 Co3 118.3(3) . .
N11 C45 C44 124.7(4) . .
N11 C45 C46 129.4(4) . .
C44 C45 C46 105.8(4) . .
N1 C9 C1 122.9(4) . .
N1 C9 C10 110.7(4) . .
C1 C9 C10 126.4(4) . .
N10 C52 C44 122.8(4) . .
N10 C52 C53 111.6(4) . .
C44 C52 C53 125.6(4) . .
N4 C1 C2 112.0(5) . .
N4 C1 C9 121.4(4) . .
C2 C1 C9 126.6(5) . .
N2 C2 C1 125.1(5) . .
N2 C2 C3 129.8(5) . .
C1 C2 C3 105.1(4) . .
C18 C17 C22 119.1(5) . .
C18 C17 N2 119.3(4) . .
C22 C17 N2 121.5(5) . .
C5 C6 C7 120.6(6) . .
N7 C44 C52 123.7(4) . .
N7 C44 C45 110.1(4) . .
C52 C44 C45 126.2(4) . .
N4 C4 C3 112.6(5) . .
N4 C4 C5 125.2(5) . .
C3 C4 C5 122.2(5) . .
C4 C3 C8 119.0(5) . .
C4 C3 C2 105.9(5) . .
C8 C3 C2 135.0(5) . .
N10 C55 C56 127.3(4) . .
N10 C55 C54 111.6(4) . .
C56 C55 C54 121.2(5) . .
C50 C51 C46 118.9(5) . .
C49 C48 C47 117.8(5) . .
C59 C54 C55 118.5(5) . .
C59 C54 C53 135.8(5) . .
C55 C54 C53 105.7(4) . .
C57 C56 C55 118.7(5) . .
C56 C57 C58 121.0(5) . .
C7 C8 C3 118.3(5) . .
N7 C47 C48 127.5(5) . .
N7 C47 C46 110.4(4) . .
C48 C47 C46 122.0(5) . .
C16 C11 C12 120.3(6) . .
C16 C11 C10 134.2(5) . .
C12 C11 C10 105.4(5) . .
C48 C49 C50 120.7(5) . .
C20 C19 C18 120.3(6) . .
C6 C5 C4 117.2(5) . .
C51 C50 C49 121.6(5) . .
N5 C10 C11 130.2(5) . .
N5 C10 C9 124.8(5) . .
C11 C10 C9 105.0(4) . .
C19 C18 C17 120.1(5) . .
C19 C18 C24 119.2(5) . .
C17 C18 C24 120.7(5) . .
N8 C53 C52 124.8(5) . .
N8 C53 C54 130.5(4) . .
C52 C53 C54 104.7(4) . .
C14 C13 C12 119.1(6) . .
C13 C14 C15 121.2(6) . .
C47 C46 C51 118.9(5) . .
C47 C46 C45 106.0(4) . .
C51 C46 C45 134.9(5) . .
C59 C58 C57 121.7(5) . .
N1 C12 C13 127.4(5) . .
N1 C12 C11 112.5(5) . .
C13 C12 C11 120.0(5) . .
C58 C59 C54 118.9(5) . .
C21 C20 C19 120.3(6) . .
C11 C16 C15 119.0(6) . .
C20 C21 C22 121.2(6) . .
C14 C15 C16 120.3(6) . .
C17 C22 C21 119.0(6) . .
C17 C22 C23 119.3(5) . .
C21 C22 C23 121.7(6) . .
C8 C7 C6 122.6(6) . .
N6 Si3 C40 113.0(3) . .
N6 Si3 C39 114.2(3) . .
C40 Si3 C39 106.4(3) . .
N6 Si3 C38 109.8(3) . .
C40 Si3 C38 107.6(5) . .
C39 Si3 C38 105.3(4) . .
N6 Si4 C42 110.7(4) . .
N6 Si4 C43 113.5(4) . .
C42 Si4 C43 108.1(4) . .
N6 Si4 C41 111.2(4) . .
C42 Si4 C41 107.5(6) . .
C43 Si4 C41 105.5(5) . .
C45 N11 C60 117.2(4) . .
C45 N11 Co4 123.3(3) . .
C60 N11 Co4 119.4(3) . .
Si7 N12 Si8 129.6(2) . .
Si7 N12 Co4 112.3(2) . .
Si8 N12 Co4 118.1(2) . .
C52 N10 C55 106.5(4) . .
C52 N10 Co4 124.8(3) . .
C55 N10 Co4 128.4(3) . .
N12 Si8 C73 109.9(3) . .
N12 Si8 C72 113.2(3) . .
C73 Si8 C72 107.9(4) . .
N12 Si8 C71 112.7(4) . .
C73 Si8 C71 106.4(4) . .
C72 Si8 C71 106.4(3) . .
N9 Si5 C82 110.4(2) . .
N9 Si5 C83 112.3(3) . .
C82 Si5 C83 108.0(3) . .
N9 Si5 C84 113.5(3) . .
C82 Si5 C84 105.8(3) . .
C83 Si5 C84 106.7(3) . .
N12 Si7 C68 108.4(3) . .
N12 Si7 C70 112.3(3) . .
C68 Si7 C70 106.2(5) . .
N12 Si7 C69 114.3(3) . .
C68 Si7 C69 109.3(4) . .
C70 Si7 C69 106.0(4) . .
N9 Si6 C87 110.3(3) . .
N9 Si6 C85 109.3(3) . .
C87 Si6 C85 108.3(4) . .
N9 Si6 C86 113.7(3) . .
C87 Si6 C86 105.8(4) . .
C85 Si6 C86 109.2(3) . .
C60 C65 C64 119.8(6) . .
C60 C65 C66 122.0(5) . .
C64 C65 C66 118.2(6) . .
C65 C60 N11 118.9(5) . .
C65 C60 C61 120.9(5) . .
N11 C60 C61 120.2(5) . .
C61 C62 C63 119.9(6) . .
C62 C61 C60 118.1(5) . .
C62 C61 C67 122.4(5) . .
C60 C61 C67 119.5(5) . .
O3 K1 O3 101.5(2) . 2_665
O3 K1 O2 151.69(13) . .
O3 K1 O2 80.22(15) 2_665 .
O3 K1 O2 80.22(15) . 2_665
O3 K1 O2 151.69(13) 2_665 2_665
O2 K1 O2 111.6(2) . 2_665
O3 K1 O1 147.88(13) . 2_665
O3 K1 O1 83.82(14) 2_665 2_665
O2 K1 O1 60.29(11) . 2_665
O2 K1 O1 80.73(13) 2_665 2_665
O3 K1 O1 83.82(14) . .
O3 K1 O1 147.88(13) 2_665 .
O2 K1 O1 80.74(13) . .
O2 K1 O1 60.28(11) 2_665 .
O1 K1 O1 108.46(18) 2_665 .
O3 K1 O4 74.69(14) . .
O3 K1 O4 60.29(16) 2_665 .
O2 K1 O4 82.16(13) . .
O2 K1 O4 144.21(13) 2_665 .
O1 K1 O4 132.35(13) 2_665 .
O1 K1 O4 91.63(14) . .
O3 K1 O4 60.29(16) . 2_665
O3 K1 O4 74.69(14) 2_665 2_665
O2 K1 O4 144.21(13) . 2_665
O2 K1 O4 82.16(13) 2_665 2_665
O1 K1 O4 91.63(14) 2_665 2_665
O1 K1 O4 132.35(13) . 2_665
O4 K1 O4 106.2(2) . 2_665
O20 K2 O20 73.3(4) . 2_655
O20 K2 O6 153.5(2) . 2_655
O20 K2 O6 108.5(3) 2_655 2_655
O20 K2 O6 108.5(3) . .
O20 K2 O6 153.5(2) 2_655 .
O6 K2 O6 81.8(4) 2_655 .
O20 K2 O5 141.9(3) . .
O20 K2 O5 78.5(2) 2_655 .
O6 K2 O5 60.9(2) 2_655 .
O6 K2 O5 86.2(2) . .
O20 K2 O5 78.5(2) . 2_655
O20 K2 O5 141.9(3) 2_655 2_655
O6 K2 O5 86.2(2) 2_655 2_655
O6 K2 O5 60.9(2) . 2_655
O5 K2 O5 137.0(3) . 2_655
O20 K2 O7 85.3(3) . 2_655
O20 K2 O7 57.3(2) 2_655 2_655
O6 K2 O7 74.7(3) 2_655 2_655
O6 K2 O7 148.1(3) . 2_655
O5 K2 O7 100.6(2) . 2_655
O5 K2 O7 95.7(2) 2_655 2_655
O20 K2 O7 57.3(2) . .
O20 K2 O7 85.3(3) 2_655 .
O6 K2 O7 148.1(3) 2_655 .
O6 K2 O7 74.7(3) . .
O5 K2 O7 95.7(2) . .
O5 K2 O7 100.6(2) 2_655 .
O7 K2 O7 134.4(4) 2_655 .
O20 K2 C119 78.1(3) . 2_655
O20 K2 C119 151.1(3) 2_655 2_655
O6 K2 C119 95.2(3) 2_655 2_655
O6 K2 C119 43.9(3) . 2_655
O5 K2 C119 128.8(3) . 2_655
O5 K2 C119 21.2(3) 2_655 2_655
O7 K2 C119 116.6(3) 2_655 2_655
O7 K2 C119 82.8(4) . 2_655
O13 K3 O10 91.38(19) . .
O13 K3 O9 77.8(2) . .
O10 K3 O9 145.92(16) . .
O13 K3 O14 139.4(2) . .
O10 K3 O14 77.77(16) . .
O9 K3 O14 130.35(17) . .
O13 K3 O8 132.7(2) . .
O10 K3 O8 112.27(17) . .
O9 K3 O8 59.46(18) . .
O14 K3 O8 86.93(17) . .
O13 K3 O15 113.47(18) . .
O10 K3 O15 136.12(15) . .
O9 K3 O15 76.99(15) . .
O14 K3 O15 59.64(16) . .
O8 K3 O15 77.57(16) . .
O13 K3 O11 74.56(17) . .
O10 K3 O11 59.06(16) . .
O9 K3 O11 86.86(16) . .
O14 K3 O11 127.23(18) . .
O8 K3 O11 83.33(17) . .
O15 K3 O11 159.45(16) . .
O13 K3 O12 60.00(18) . .
O10 K3 O12 88.77(18) . .
O9 K3 O12 112.15(19) . .
O14 K3 O12 80.56(19) . .
O8 K3 O12 152.69(18) . .
O15 K3 O12 75.15(17) . .
O11 K3 O12 123.46(18) . .
C64 C63 C62 121.0(6) . .
C63 C64 C65 120.0(6) . .
C105 O1 C104 110.9(5) . .
C105 O1 K1 116.7(4) . .
C104 O1 K1 109.2(3) . .
C107 O2 C106 111.1(5) . .
C107 O2 K1 116.8(3) . .
C106 O2 K1 122.2(4) . .
C108 O3 C109 112.6(5) . .
C108 O3 K1 119.8(4) . .
C109 O3 K1 118.2(4) . .
C111 O4 C110 112.3(6) . .
C111 O4 K1 116.3(4) . .
C110 O4 K1 106.0(4) . .
O1 C104 C107 107.9(5) . 2_665
O2 C107 C104 110.9(5) . 2_665
O3 C108 C110 110.0(6) . 2_665
C108 C110 O4 110.4(7) 2_665 .
C117 O6 C116 118.8(12) . .
C117 O6 K2 118.9(8) . .
C116 O6 K2 114.6(7) . .
C119 O5 C118 115.3(9) . .
C119 O5 K2 109.7(7) . .
C118 O5 K2 114.9(7) . .
C102 O15 C103 108.6(6) . .
C102 O15 K3 113.6(5) . .
C103 O15 K3 112.5(5) . .
C89 O8 C88 110.7(8) . .
C89 O8 K3 109.3(4) . .
C88 O8 K3 116.0(5) . .
C92 O10 C93 112.6(7) . .
C92 O10 K3 118.4(5) . .
C93 O10 K3 119.2(5) . .
C95 O11 C94 110.2(7) . .
C95 O11 K3 121.6(6) . .
C94 O11 K3 110.8(5) . .
C101 O14 C100 115.0(7) . .
C101 O14 K3 116.8(4) . .
C100 O14 K3 117.8(5) . .
C90 O9 C91 113.9(7) . .
C90 O9 K3 116.8(4) . .
C91 O9 K3 119.1(6) . .
C98 O13 C99 117.1(8) . .
C98 O13 K3 109.8(5) . .
C99 O13 K3 121.6(5) . .
C96 O12 C97 113.4(7) . .
C96 O12 K3 126.5(5) . .
C97 O12 K3 113.0(5) . .
O9 C90 C89 105.4(6) . .
O15 C102 C101 106.1(6) . .
O8 C89 C90 107.6(7) . .
O14 C101 C102 111.2(6) . .
C98 C97 O12 111.3(8) . .
O10 C93 C94 110.6(8) . .
O11 C94 C93 107.0(7) . .
O13 C98 C97 112.4(11) . .
C115 O7 C114 114.9(9) . .
C115 O7 K2 122.6(7) . .
C114 O7 K2 120.3(7) . .
O7 C114 C113 120.7(10) . .
O6 C116 C119 115.4(10) . 2_655
O5 C119 C116 109.8(10) . 2_655
C114 C113 O20 117.8(10) . .
C112 O20 C113 119.4(9) . .
C112 O20 K2 119.3(6) . .
C113 O20 K2 121.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C31A C36A 1.3900 .
C31A C32A 1.3900 .
C31A N5 1.413(6) .
C36A C35A 1.3900 .
C36A C37A 1.578(13) .
C35A C34A 1.3900 .
C34A C33A 1.3900 .
C33A C32A 1.3900 .
C32A C38A 1.527(16) .
C31B C36B 1.3900 .
C31B C32B 1.3901 .
C31B N5 1.543(6) .
C36B C35B 1.3899 .
C36B C37B 1.52(3) .
C35B C34B 1.3899 .
C34B C33B 1.3901 .
C33B C32B 1.3899 .
C32B C38B 1.54(4) .
C74A C75A 1.3900 .
C74A C79A 1.3900 .
C74A N8 1.420(5) .
C75A C76A 1.3900 .
C75A C80A 1.63(3) .
C76A C77A 1.3900 .
C77A C78A 1.3900 .
C78A C79A 1.3900 .
C79A C81A 1.56(2) .
C74B C79B 1.3899 .
C74B C75B 1.3900 .
C74B N8 1.482(5) .
C79B C78B 1.3902 .
C79B C81B 1.522(17) .
C78B C77B 1.3901 .
C77B C76B 1.3901 .
C76B C75B 1.3902 .
C75B C80B 1.54(2) .
Co1 N2 1.912(4) .
Co1 N3 1.914(4) .
Co1 N1 1.934(4) .
Co3 N9 1.910(4) .
Co3 N8 1.920(4) .
Co3 N7 1.960(4) .
Co2 N6 1.907(4) .
Co2 N5 1.913(5) .
Co2 N4 1.936(4) .
Co4 N11 1.906(4) .
Co4 N12 1.917(4) .
Co4 N10 1.936(4) .
N1 C12 1.374(7) .
N1 C9 1.384(6) .
N2 C2 1.361(6) .
N2 C17 1.420(6) .
N3 Si2 1.703(4) .
N3 Si1 1.719(4) .
Si2 C26 1.863(7) .
Si2 C27 1.864(6) .
Si2 C25 1.872(7) .
Si1 C28 1.865(8) .
Si1 C30 1.876(7) .
Si1 C29 1.886(8) .
N7 C44 1.380(6) .
N7 C47 1.381(6) .
N6 Si4 1.693(5) .
N6 Si3 1.704(5) .
N9 Si6 1.702(4) .
N9 Si5 1.713(4) .
N5 C10 1.347(7) .
N4 C4 1.381(7) .
N4 C1 1.396(7) .
N8 C53 1.339(6) .
C45 N11 1.372(6) .
C45 C44 1.430(6) .
C45 C46 1.446(7) .
C9 C1 1.416(7) .
C9 C10 1.464(7) .
C52 N10 1.375(6) .
C52 C44 1.413(6) .
C52 C53 1.449(6) .
C1 C2 1.412(7) .
C2 C3 1.445(7) .
C17 C18 1.408(7) .
C17 C22 1.404(7) .
C6 C5 1.383(8) .
C6 C7 1.413(8) .
C4 C3 1.400(7) .
C4 C5 1.402(7) .
C3 C8 1.428(8) .
C55 N10 1.381(6) .
C55 C56 1.396(7) .
C55 C54 1.432(6) .
C51 C50 1.354(8) .
C51 C46 1.420(7) .
C48 C49 1.384(8) .
C48 C47 1.387(7) .
C54 C59 1.406(7) .
C54 C53 1.453(7) .
C56 C57 1.366(8) .
C57 C58 1.399(8) .
C8 C7 1.340(9) .
C47 C46 1.419(7) .
C11 C16 1.379(9) .
C11 C12 1.427(7) .
C11 C10 1.450(8) .
C49 C50 1.426(8) .
C19 C20 1.377(10) .
C19 C18 1.394(8) .
C18 C24 1.502(8) .
C13 C14 1.388(9) .
C13 C12 1.391(8) .
C14 C15 1.389(9) .
C58 C59 1.377(8) .
C20 C21 1.366(10) .
C16 C15 1.410(9) .
C23 C22 1.502(9) .
C21 C22 1.406(9) .
Si3 C40 1.860(7) .
Si3 C39 1.867(7) .
Si3 C38 1.902(9) .
Si4 C42 1.878(8) .
Si4 C43 1.879(9) .
Si4 C41 1.903(9) .
N11 C60 1.420(6) .
N12 Si7 1.703(5) .
N12 Si8 1.707(5) .
Si8 C73 1.866(7) .
Si8 C72 1.872(8) .
Si8 C71 1.875(8) .
Si5 C82 1.866(6) .
Si5 C83 1.877(6) .
Si5 C84 1.884(7) .
Si7 C68 1.849(9) .
Si7 C70 1.871(8) .
Si7 C69 1.883(7) .
Si6 C87 1.869(8) .
Si6 C85 1.880(6) .
Si6 C86 1.893(6) .
C67 C61 1.467(9) .
C65 C60 1.382(8) .
C65 C64 1.400(8) .
C65 C66 1.505(9) .
C60 C61 1.428(7) .
C62 C61 1.378(8) .
C62 C63 1.426(10) .
K1 O3 2.706(5) .
K1 O3 2.706(5) 2_665
K1 O2 2.803(4) .
K1 O2 2.803(4) 2_665
K1 O1 2.861(4) 2_665
K1 O1 2.862(4) .
K1 O4 2.873(5) .
K1 O4 2.873(5) 2_665
K2 O20 2.789(8) .
K2 O20 2.789(8) 2_655
K2 O6 2.822(7) 2_655
K2 O6 2.822(7) .
K2 O5 2.833(6) .
K2 O5 2.833(6) 2_655
K2 O7 2.839(8) 2_655
K2 O7 2.840(8) .
K2 C119 3.526(11) 2_655
K3 O13 2.721(5) .
K3 O10 2.763(5) .
K3 O9 2.808(5) .
K3 O14 2.810(5) .
K3 O8 2.842(5) .
K3 O15 2.846(5) .
K3 O11 2.897(6) .
K3 O12 2.903(6) .
C63 C64 1.353(10) .
O1 C105 1.405(7) .
O1 C104 1.433(7) .
O2 C107 1.397(7) .
O2 C106 1.408(8) .
O3 C108 1.423(9) .
O3 C109 1.466(8) .
O4 C111 1.418(9) .
O4 C110 1.433(9) .
C104 C107 1.500(9) 2_665
C107 C104 1.500(9) 2_665
C108 C110 1.434(11) 2_665
C110 C108 1.434(11) 2_665
O6 C117 1.382(15) .
O6 C116 1.384(12) .
O5 C119 1.352(14) .
O5 C118 1.413(13) .
O15 C102 1.404(8) .
O15 C103 1.433(11) .
O8 C89 1.388(10) .
O8 C88 1.429(9) .
O10 C92 1.398(9) .
O10 C93 1.420(10) .
O11 C95 1.384(10) .
O11 C94 1.419(10) .
O14 C101 1.393(9) .
O14 C100 1.437(10) .
O9 C90 1.423(10) .
O9 C91 1.463(10) .
O13 C98 1.412(11) .
O13 C99 1.433(11) .
O12 C96 1.383(10) .
O12 C97 1.466(10) .
C90 C89 1.518(13) .
C102 C101 1.545(13) .
C97 C98 1.420(14) .
C93 C94 1.487(13) .
O7 C115 1.329(12) .
O7 C114 1.338(12) .
C114 C113 1.332(14) .
C116 C119 1.527(18) 2_655
C119 C116 1.527(18) 2_655
C113 O20 1.436(13) .
O20 C112 1.372(12) .
