#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:32:03 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272652 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708972.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_7708972
loop_
_publ_author_name
'Schneider, Christian'
'Guggolz, Lukas'
'Werncke, C. Gunnar'
_publ_section_title
;
 High-spin carbonyl complexes of iron(I) and cobalt(I).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              179
_journal_page_last               184
_journal_paper_doi               10.1039/d1dt03924e
_journal_volume                  51
_journal_year                    2021
_chemical_formula_moiety         'C13 H36 Co N2 O Si4, C18 H36 K N2 O6'
_chemical_formula_sum            'C31 H72 Co K N4 O7 Si4'
_chemical_formula_weight         823.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-06-30
_audit_creation_method
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-07-01 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                111.7110(10)
_cell_angle_beta                 92.9320(10)
_cell_angle_gamma                108.9010(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5496(5)
_cell_length_b                   13.9247(6)
_cell_length_c                   15.1024(6)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.50
_cell_volume                     2275.40(16)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41838
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.082
_diffrn_reflns_theta_min         2.210
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1085 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.9233. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       plank
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         9004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0382
_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)+(0.0328P)²+1.8172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7026
_reflns_number_total             9004
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03924e3.cif
_cod_data_source_block           Co_CO_1_crypt
_cod_depositor_comments
'Adding full bibliography for 7708970--7708972.cif.'
_cod_database_code               7708972
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C21(H21A,H21B), C27(H27A,H27B), C24(H24A,H24B), C28(H28A,
 H28B), C25(H25A,H25B), C22(H22A,H22B), C29(H29A,H29B), C14(H14A,H14B),
 C15(H15A,H15B), C20(H20A,H20B), C30(H30A,H30B), C31(H31A,H31B), C16(H16A,H16B),
  C19(H19A,H19B), C17(H17A,H17B), C18(H18A,H18B), C26(H26A,H26B)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C5(H5A,H5B,H5C),
 C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C4(H4A,
 H4B,H4C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C2(H2A,H2B,H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publ_section_exptl
;
Any special experimental details
;
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.931
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.20547(3) 0.17229(3) 0.80891(2) 0.01773(8) Uani 1 1 d . . . . .
K1 K 0.70260(4) 0.37664(4) 0.43564(3) 0.01636(11) Uani 1 1 d . . . . .
Si3 Si 0.04830(6) 0.29525(5) 0.91072(5) 0.02213(15) Uani 1 1 d . . . . .
Si2 Si 0.28718(6) 0.13598(6) 0.98986(5) 0.02361(15) Uani 1 1 d . . . . .
Si1 Si 0.46355(6) 0.23134(6) 0.88391(5) 0.02550(16) Uani 1 1 d . . . . .
Si4 Si -0.05745(6) 0.07536(6) 0.73452(5) 0.02486(16) Uani 1 1 d . . . . .
O4 O 0.47199(13) 0.29599(13) 0.45679(11) 0.0232(4) Uani 1 1 d . . . . .
O5 O 0.53411(13) 0.41767(13) 0.34286(11) 0.0234(4) Uani 1 1 d . . . . .
O6 O 0.70935(14) 0.16480(13) 0.36015(13) 0.0295(4) Uani 1 1 d . . . . .
O7 O 0.79732(14) 0.30833(14) 0.26866(11) 0.0257(4) Uani 1 1 d . . . . .
O2 O 0.81921(14) 0.45445(14) 0.63117(12) 0.0292(4) Uani 1 1 d . . . . .
O3 O 0.85916(15) 0.60080(14) 0.53736(14) 0.0368(5) Uani 1 1 d . . . . .
O1 O 0.25551(16) 0.14824(15) 0.61642(13) 0.0355(4) Uani 1 1 d . . . . .
N1 N 0.32656(16) 0.18148(15) 0.90158(13) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.05372(16) 0.17833(15) 0.82333(13) 0.0200(4) Uani 1 1 d . . . . .
N3 N 0.63813(18) 0.22908(17) 0.54586(16) 0.0289(5) Uani 1 1 d . . . . .
N4 N 0.76946(18) 0.52661(18) 0.33041(16) 0.0298(5) Uani 1 1 d . . . . .
C1 C 0.23706(19) 0.15636(19) 0.69327(17) 0.0211(5) Uani 1 1 d . . . . .
C23 C 0.4250(2) 0.3931(2) 0.36980(17) 0.0262(5) Uani 1 1 d . . . . .
H23A H 0.366972 0.388558 0.319933 0.031 Uiso 1 1 calc R . . . .
H23B H 0.428169 0.452648 0.432537 0.031 Uiso 1 1 calc R . . . .
C21 C 0.4403(2) 0.1973(2) 0.4737(2) 0.0334(6) Uani 1 1 d . . . . .
H21A H 0.444911 0.135363 0.416481 0.040 Uiso 1 1 calc R . . . .
H21B H 0.360208 0.176402 0.484187 0.040 Uiso 1 1 calc R . . . .
C27 C 0.7351(2) 0.1252(2) 0.4301(2) 0.0362(7) Uani 1 1 d . . . . .
H27A H 0.810511 0.176157 0.473009 0.043 Uiso 1 1 calc R . . . .
H27B H 0.738489 0.050455 0.397016 0.043 Uiso 1 1 calc R . . . .
C3 C 0.4911(2) 0.3506(2) 0.8471(2) 0.0355(6) Uani 1 1 d . . . . .
H3A H 0.445036 0.324455 0.782562 0.053 Uiso 1 1 calc GR . . . .
H3B H 0.572756 0.381250 0.845287 0.053 Uiso 1 1 calc GR . . . .
H3C H 0.470006 0.408561 0.894237 0.053 Uiso 1 1 calc GR . . . .
C10 C -0.0468(2) 0.3546(2) 0.8646(2) 0.0327(6) Uani 1 1 d . . . . .
H10A H -0.031307 0.354594 0.801687 0.049 Uiso 1 1 calc GR . . . .
H10B H -0.030845 0.430990 0.911218 0.049 Uiso 1 1 calc GR . . . .
H10C H -0.127505 0.309010 0.857114 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.5680(2) 0.5169(2) 0.32626(18) 0.0267(6) Uani 1 1 d . . . . .
H24A H 0.591199 0.582838 0.388975 0.032 Uiso 1 1 calc R . . . .
H24B H 0.502976 0.517184 0.286558 0.032 Uiso 1 1 calc R . . . .
C8 C 0.1941(2) 0.4075(2) 0.96126(18) 0.0305(6) Uani 1 1 d . . . . .
H8A H 0.246094 0.380049 0.986562 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.189077 0.472173 1.013902 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.223666 0.428945 0.909810 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.3778(2) 0.0634(2) 1.02089(19) 0.0335(6) Uani 1 1 d . . . . .
H5A H 0.397488 0.018819 0.961553 0.050 Uiso 1 1 calc GR . . . .
H5B H 0.334514 0.014808 1.050343 0.050 Uiso 1 1 calc GR . . . .
H5C H 0.448310 0.119038 1.066857 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.7652(2) 0.1359(2) 0.2801(2) 0.0360(7) Uani 1 1 d . . . . .
H28A H 0.734395 0.054136 0.242814 0.043 Uiso 1 1 calc R . . . .
H28B H 0.848605 0.160429 0.303833 0.043 Uiso 1 1 calc R . . . .
C25 C 0.6669(2) 0.5213(2) 0.2741(2) 0.0329(6) Uani 1 1 d . . . . .
H25A H 0.642516 0.454428 0.212016 0.039 Uiso 1 1 calc R . . . .
H25B H 0.687151 0.587290 0.258573 0.039 Uiso 1 1 calc R . . . .
C6 C 0.2959(3) 0.2511(3) 1.10842(19) 0.0450(8) Uani 1 1 d . . . . .
H6A H 0.375616 0.303311 1.133817 0.067 Uiso 1 1 calc GR . . . .
H6B H 0.269121 0.219614 1.155155 0.067 Uiso 1 1 calc GR . . . .
H6C H 0.247436 0.290289 1.098124 0.067 Uiso 1 1 calc GR . . . .
C11 C -0.0391(2) -0.0618(2) 0.6919(2) 0.0372(7) Uani 1 1 d . . . . .
H11A H 0.032143 -0.055281 0.666735 0.056 Uiso 1 1 calc GR . . . .
H11B H -0.104376 -0.118220 0.640236 0.056 Uiso 1 1 calc GR . . . .
H11C H -0.035622 -0.083614 0.746309 0.056 Uiso 1 1 calc GR . . . .
C22 C 0.3929(2) 0.2850(2) 0.37874(18) 0.0291(6) Uani 1 1 d . . . . .
H22A H 0.313979 0.262805 0.391548 0.035 Uiso 1 1 calc R . . . .
H22B H 0.394961 0.226573 0.317304 0.035 Uiso 1 1 calc R . . . .
C9 C -0.0098(3) 0.2725(2) 1.0162(2) 0.0401(7) Uani 1 1 d . . . . .
H9A H -0.090027 0.220883 0.994168 0.060 Uiso 1 1 calc GR . . . .
H9B H -0.005452 0.343654 1.066047 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.035630 0.240992 1.043587 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.7453(2) 0.1907(2) 0.21652(19) 0.0379(7) Uani 1 1 d . . . . .
H29A H 0.778576 0.166621 0.157906 0.045 Uiso 1 1 calc R . . . .
H29B H 0.661757 0.168959 0.195433 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7200(2) 0.2818(3) 0.6388(2) 0.0388(7) Uani 1 1 d . . . . .
H14A H 0.789868 0.264486 0.626948 0.047 Uiso 1 1 calc R . . . .
H14B H 0.685370 0.248511 0.683094 0.047 Uiso 1 1 calc R . . . .
C15 C 0.7542(2) 0.4051(3) 0.68807(18) 0.0388(7) Uani 1 1 d . . . . .
H15A H 0.684975 0.424437 0.695305 0.047 Uiso 1 1 calc R . . . .
H15B H 0.800830 0.433346 0.753619 0.047 Uiso 1 1 calc R . . . .
C20 C 0.5199(2) 0.2172(2) 0.5618(2) 0.0355(7) Uani 1 1 d . . . . .
H20A H 0.522663 0.285585 0.616145 0.043 Uiso 1 1 calc R . . . .
H20B H 0.488751 0.154344 0.580945 0.043 Uiso 1 1 calc R . . . .
C30 C 0.7958(3) 0.3640(3) 0.20633(19) 0.0442(8) Uani 1 1 d . . . . .
H30A H 0.716039 0.340075 0.172417 0.053 Uiso 1 1 calc R . . . .
H30B H 0.842505 0.343967 0.156687 0.053 Uiso 1 1 calc R . . . .
C31 C 0.8426(3) 0.4865(3) 0.2638(2) 0.0462(8) Uani 1 1 d . . . . .
H31A H 0.919401 0.508430 0.302205 0.055 Uiso 1 1 calc R . . . .
H31B H 0.852389 0.523669 0.218504 0.055 Uiso 1 1 calc R . . . .
C7 C 0.1354(2) 0.0343(2) 0.9528(2) 0.0321(6) Uani 1 1 d . . . . .
H7A H 0.084087 0.069298 0.938882 0.048 Uiso 1 1 calc GR . . . .
H7B H 0.114261 0.011549 1.005551 0.048 Uiso 1 1 calc GR . . . .
H7C H 0.128282 -0.031160 0.894418 0.048 Uiso 1 1 calc GR . . . .
C4 C 0.4998(2) 0.1217(2) 0.7879(2) 0.0449(8) Uani 1 1 d . . . . .
H4A H 0.492270 0.060231 0.807072 0.067 Uiso 1 1 calc GR . . . .
H4B H 0.578937 0.153795 0.780280 0.067 Uiso 1 1 calc GR . . . .
H4C H 0.447227 0.093915 0.726083 0.067 Uiso 1 1 calc GR . . . .
C16 C 0.8722(2) 0.5717(2) 0.6820(2) 0.0398(7) Uani 1 1 d . . . . .
H16A H 0.924810 0.590351 0.742044 0.048 Uiso 1 1 calc R . . . .
H16B H 0.812878 0.604044 0.700618 0.048 Uiso 1 1 calc R . . . .
C13 C -0.0733(3) 0.1021(2) 0.62241(19) 0.0394(7) Uani 1 1 d . . . . .
H13A H -0.084269 0.172896 0.639386 0.059 Uiso 1 1 calc GR . . . .
H13B H -0.139954 0.041753 0.574687 0.059 Uiso 1 1 calc GR . . . .
H13C H -0.003948 0.105696 0.594655 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.8326(3) 0.6412(2) 0.3997(2) 0.0444(8) Uani 1 1 d . . . . .
H19A H 0.777081 0.674090 0.429040 0.053 Uiso 1 1 calc R . . . .
H19B H 0.873440 0.684505 0.364201 0.053 Uiso 1 1 calc R . . . .
C17 C 0.9368(2) 0.6189(2) 0.6197(2) 0.0453(8) Uani 1 1 d . . . . .
H17A H 0.979673 0.699676 0.657093 0.054 Uiso 1 1 calc R . . . .
H17B H 0.992836 0.583227 0.597802 0.054 Uiso 1 1 calc R . . . .
C18 C 0.9179(2) 0.6523(2) 0.4792(3) 0.0481(8) Uani 1 1 d . . . . .
H18A H 0.971857 0.616613 0.450945 0.058 Uiso 1 1 calc R . . . .
H18B H 0.962638 0.732020 0.519807 0.058 Uiso 1 1 calc R . . . .
C26 C 0.6421(2) 0.1198(2) 0.4888(2) 0.0396(7) Uani 1 1 d . . . . .
H26A H 0.567042 0.071445 0.444387 0.048 Uiso 1 1 calc R . . . .
H26B H 0.654303 0.085416 0.533298 0.048 Uiso 1 1 calc R . . . .
C12 C -0.1991(2) 0.0512(3) 0.7757(2) 0.0501(8) Uani 1 1 d . . . . .
H12A H -0.196637 0.027143 0.828802 0.075 Uiso 1 1 calc GR . . . .
H12B H -0.260527 -0.006490 0.721254 0.075 Uiso 1 1 calc GR . . . .
H12C H -0.214023 0.120451 0.798410 0.075 Uiso 1 1 calc GR . . . .
C2 C 0.5763(3) 0.2867(3) 0.9949(3) 0.0697(12) Uani 1 1 d . . . . .
H2A H 0.558807 0.341030 1.049222 0.105 Uiso 1 1 calc GR . . . .
H2B H 0.651448 0.322668 0.982268 0.105 Uiso 1 1 calc GR . . . .
H2C H 0.577692 0.225266 1.011446 0.105 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
N1 Co1 N2 130.50(8) . . ?
C1 Co1 N1 115.39(9) . . ?
C1 Co1 N2 114.11(9) . . ?
O4 K1 O2 100.31(5) . . ?
O4 K1 O3 124.75(5) . . ?
O4 K1 N3 61.09(5) . . ?
O4 K1 N4 119.40(5) . . ?
O5 K1 O4 59.85(5) . . ?
O5 K1 O7 93.95(5) . . ?
O5 K1 O2 136.16(5) . . ?
O5 K1 O3 98.28(5) . . ?
O5 K1 N3 120.74(5) . . ?
O5 K1 N4 59.86(5) . . ?
O6 K1 O4 92.39(5) . . ?
O6 K1 O5 118.54(5) . . ?
O6 K1 O7 60.31(5) . . ?
O6 K1 O2 99.55(5) . . ?
O6 K1 O3 138.24(5) . . ?
O6 K1 N3 59.54(5) . . ?
O6 K1 N4 121.27(6) . . ?
O7 K1 O4 128.55(5) . . ?
O7 K1 O2 125.14(5) . . ?
O7 K1 O3 100.69(6) . . ?
O7 K1 N3 119.36(5) . . ?
O7 K1 N4 61.33(5) . . ?
O2 K1 N3 60.10(6) . . ?
O2 K1 N4 118.72(6) . . ?
O3 K1 O2 59.15(5) . . ?
O3 K1 N3 118.82(6) . . ?
O3 K1 N4 59.99(6) . . ?
N4 K1 N3 178.81(6) . . ?
N2 Si3 C10 112.90(11) . . ?
N2 Si3 C8 111.27(11) . . ?
N2 Si3 C9 113.38(12) . . ?
C8 Si3 C10 106.93(12) . . ?
C8 Si3 C9 106.74(13) . . ?
C9 Si3 C10 105.14(13) . . ?
N1 Si2 C5 114.10(11) . . ?
N1 Si2 C6 113.22(12) . . ?
N1 Si2 C7 111.23(11) . . ?
C6 Si2 C5 105.11(13) . . ?
C7 Si2 C5 106.18(12) . . ?
C7 Si2 C6 106.41(14) . . ?
N1 Si1 C3 113.03(11) . . ?
N1 Si1 C4 112.24(11) . . ?
N1 Si1 C2 113.79(14) . . ?
C3 Si1 C4 107.00(13) . . ?
C2 Si1 C3 104.38(14) . . ?
C2 Si1 C4 105.73(18) . . ?
N2 Si4 C11 112.27(11) . . ?
N2 Si4 C13 112.90(11) . . ?
N2 Si4 C12 112.73(12) . . ?
C11 Si4 C13 105.03(13) . . ?
C11 Si4 C12 105.63(14) . . ?
C13 Si4 C12 107.71(15) . . ?
C21 O4 K1 114.29(13) . . ?
C21 O4 C22 111.70(18) . . ?
C22 O4 K1 112.28(13) . . ?
C23 O5 K1 117.46(13) . . ?
C23 O5 C24 112.14(17) . . ?
C24 O5 K1 118.06(13) . . ?
C27 O6 K1 115.57(14) . . ?
C28 O6 K1 118.18(14) . . ?
C28 O6 C27 112.23(19) . . ?
C29 O7 K1 109.73(14) . . ?
C29 O7 C30 111.3(2) . . ?
C30 O7 K1 115.89(14) . . ?
C15 O2 K1 114.32(14) . . ?
C16 O2 K1 115.52(15) . . ?
C16 O2 C15 111.7(2) . . ?
C17 O3 K1 114.41(15) . . ?
C18 O3 K1 115.95(16) . . ?
C18 O3 C17 111.1(2) . . ?
Si2 N1 Co1 117.99(10) . . ?
Si2 N1 Si1 125.91(11) . . ?
Si1 N1 Co1 116.07(10) . . ?
Si3 N2 Co1 117.20(10) . . ?
Si3 N2 Si4 126.24(11) . . ?
Si4 N2 Co1 115.70(10) . . ?
C14 N3 K1 109.03(15) . . ?
C14 N3 C20 111.2(2) . . ?
C20 N3 K1 107.19(14) . . ?
C26 N3 K1 110.08(15) . . ?
C26 N3 C14 109.4(2) . . ?
C26 N3 C20 110.0(2) . . ?
C25 N4 K1 110.50(14) . . ?
C25 N4 C31 109.5(2) . . ?
C31 N4 K1 107.04(14) . . ?
C19 N4 K1 110.18(16) . . ?
C19 N4 C25 109.3(2) . . ?
C19 N4 C31 110.2(2) . . ?
O1 C1 Co1 177.4(2) . . ?
O5 C23 H23A 110.0 . . ?
O5 C23 H23B 110.0 . . ?
O5 C23 C22 108.51(19) . . ?
H23A C23 H23B 108.4 . . ?
C22 C23 H23A 110.0 . . ?
C22 C23 H23B 110.0 . . ?
O4 C21 H21A 109.8 . . ?
O4 C21 H21B 109.8 . . ?
O4 C21 C20 109.3(2) . . ?
H21A C21 H21B 108.3 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
O6 C27 H27A 110.1 . . ?
O6 C27 H27B 110.1 . . ?
O6 C27 C26 107.9(2) . . ?
H27A C27 H27B 108.4 . . ?
C26 C27 H27A 110.1 . . ?
C26 C27 H27B 110.1 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C24 H24A 109.9 . . ?
O5 C24 H24B 109.9 . . ?
O5 C24 C25 108.71(19) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O6 C28 H28A 109.9 . . ?
O6 C28 H28B 109.9 . . ?
O6 C28 C29 109.0(2) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
N4 C25 C24 113.5(2) . . ?
N4 C25 H25A 108.9 . . ?
N4 C25 H25B 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C22 C23 109.19(19) . . ?
O4 C22 H22A 109.8 . . ?
O4 C22 H22B 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O7 C29 C28 109.4(2) . . ?
O7 C29 H29A 109.8 . . ?
O7 C29 H29B 109.8 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
N3 C14 H14A 108.6 . . ?
N3 C14 H14B 108.6 . . ?
N3 C14 C15 114.5(2) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
O2 C15 C14 108.9(2) . . ?
O2 C15 H15A 109.9 . . ?
O2 C15 H15B 109.9 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N3 C20 C21 113.2(2) . . ?
N3 C20 H20A 108.9 . . ?
N3 C20 H20B 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
O7 C30 H30A 109.6 . . ?
O7 C30 H30B 109.6 . . ?
O7 C30 C31 110.2(2) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
N4 C31 C30 113.8(2) . . ?
N4 C31 H31A 108.8 . . ?
N4 C31 H31B 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C16 H16A 109.7 . . ?
O2 C16 H16B 109.7 . . ?
O2 C16 C17 109.6(2) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C19 H19A 108.8 . . ?
N4 C19 H19B 108.8 . . ?
N4 C19 C18 113.9(2) . . ?
H19A C19 H19B 107.7 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
O3 C17 C16 109.7(2) . . ?
O3 C17 H17A 109.7 . . ?
O3 C17 H17B 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
O3 C18 C19 109.4(2) . . ?
O3 C18 H18A 109.8 . . ?
O3 C18 H18B 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
N3 C26 C27 113.1(2) . . ?
N3 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
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 N1 1.9515(18) . ?
Co1 N2 1.9529(18) . ?
Co1 C1 1.760(2) . ?
K1 O4 2.8271(16) . ?
K1 O5 2.7987(16) . ?
K1 O6 2.7735(16) . ?
K1 O7 2.8180(16) . ?
K1 O2 2.8635(17) . ?
K1 O3 2.8520(17) . ?
K1 N3 3.040(2) . ?
K1 N4 3.008(2) . ?
Si3 N2 1.6995(19) . ?
Si3 C10 1.890(3) . ?
Si3 C8 1.870(3) . ?
Si3 C9 1.874(3) . ?
Si2 N1 1.7065(19) . ?
Si2 C5 1.890(3) . ?
Si2 C6 1.879(3) . ?
Si2 C7 1.872(3) . ?
Si1 N1 1.709(2) . ?
Si1 C3 1.876(3) . ?
Si1 C4 1.876(3) . ?
Si1 C2 1.871(3) . ?
Si4 N2 1.700(2) . ?
Si4 C11 1.872(3) . ?
Si4 C13 1.878(3) . ?
Si4 C12 1.882(3) . ?
O4 C21 1.425(3) . ?
O4 C22 1.430(3) . ?
O5 C23 1.419(3) . ?
O5 C24 1.428(3) . ?
O6 C27 1.428(3) . ?
O6 C28 1.423(3) . ?
O7 C29 1.424(3) . ?
O7 C30 1.427(3) . ?
O2 C15 1.422(3) . ?
O2 C16 1.420(3) . ?
O3 C17 1.430(3) . ?
O3 C18 1.421(4) . ?
O1 C1 1.167(3) . ?
N3 C14 1.471(3) . ?
N3 C20 1.481(3) . ?
N3 C26 1.464(3) . ?
N4 C25 1.471(3) . ?
N4 C31 1.475(3) . ?
N4 C19 1.459(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.487(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.501(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.501(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.499(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.486(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.493(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.487(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.470(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.494(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
