#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:32:18 +0300 (Fri, 05 May 2023) $
#$Revision: 283114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131536.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_7131536
loop_
_publ_author_name
'Logallo, Alessandra'
'Hevia, Eva'
_publ_section_title
;
 Applying Na/Co(II) bimetallic partnerships to promote multiple Co-H
 exchanges in polyfluoroarenes.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5383
_journal_page_last               5386
_journal_paper_doi               10.1039/d3cc01216f
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C60 H146 Co4 F6 N8 Na4 Si16'
_chemical_formula_sum            'C60 H146 Co4 F6 N8 Na4 Si16'
_chemical_formula_weight         1870.96
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-04T21:24:06-00:00
_audit_update_record
;
2023-03-10 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                113.0609(8)
_cell_angle_beta                 102.1123(6)
_cell_angle_gamma                98.0739(6)
_cell_formula_units_Z            1
_cell_length_a                   9.86820(6)
_cell_length_b                   16.33450(14)
_cell_length_c                   18.12805(16)
_cell_measurement_reflns_used    62734
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      79.744
_cell_measurement_theta_min      2.762
_cell_volume                     2546.96(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0510278
_diffrn_orient_matrix_UB_12      -0.0762822
_diffrn_orient_matrix_UB_13      -0.0615257
_diffrn_orient_matrix_UB_21      -0.0018919
_diffrn_orient_matrix_UB_22      0.0506508
_diffrn_orient_matrix_UB_23      -0.0560724
_diffrn_orient_matrix_UB_31      0.1566843
_diffrn_orient_matrix_UB_32      0.0529932
_diffrn_orient_matrix_UB_33      0.0488777
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            97018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.77
_diffrn_reflns_theta_min         2.769
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.363
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
        Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.21
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00093(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0378P)²+0.8760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0
_reflns_number_gt                9057
_reflns_number_total             9406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01216f2.cif
_cod_data_source_block           22EH075_AL491
_cod_depositor_comments
'Adding full bibliography for 7131535--7131539.cif.'
_cod_database_code               7131536
_shelx_estimated_absorpt_t_min   0.303
_shelx_estimated_absorpt_t_max   0.421
_shelx_shelxl_version_number     2018/3
_smtbx_masks_void_probe_radius   1.5
_smtbx_masks_void_truncation_radius 1.5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Co2 Co 0.32509(2) 0.41348(2) 0.20677(2) 0.02386(7) Uani 1 1 d . . . . .
Co1 Co 0.56040(2) 0.20482(2) 0.37276(2) 0.02507(7) Uani 1 1 d . . . . .
Si8 Si 0.29508(4) 0.04228(3) 0.28028(3) 0.02938(9) Uani 1 1 d . . . . .
Si6 Si 0.03051(5) 0.26897(3) 0.11054(3) 0.03254(10) Uani 1 1 d . . . . .
Si5 Si 0.26641(5) 0.24008(3) 0.02916(3) 0.03248(10) Uani 1 1 d . . . . .
Si2 Si 0.88537(4) 0.28442(3) 0.45070(3) 0.03362(10) Uani 1 1 d . . . . .
Si4 Si 0.26467(5) 0.56966(3) 0.15789(3) 0.03448(10) Uani 1 1 d . . . . .
Si7 Si 0.53619(5) 0.04316(3) 0.19858(3) 0.03305(10) Uani 1 1 d . . . . .
Si3 Si 0.57405(5) 0.57093(3) 0.22573(3) 0.03607(11) Uani 1 1 d . . . . .
Si1 Si 0.73780(5) 0.15124(3) 0.50590(3) 0.03991(11) Uani 1 1 d . U . . .
Na2 Na 0.31100(7) 0.18344(5) 0.19032(4) 0.04009(15) Uani 1 1 d . . . . .
Na1 Na 0.6014(8) 0.3872(4) 0.6409(3) 0.0425(9) Uani 0.742(19) 1 d . . P A 1
F2 F 0.50220(9) 0.30381(6) 0.26239(5) 0.02976(19) Uani 1 1 d . . . . .
F1 F 0.42655(11) 0.33752(6) 0.52033(5) 0.0373(2) Uani 1 1 d . . . . .
F3 F 0.24887(11) 0.51501(7) 0.39137(6) 0.0389(2) Uani 1 1 d . . . . .
N3 N 0.20971(13) 0.29406(9) 0.11580(7) 0.0279(3) Uani 1 1 d . . . . .
N4 N 0.44411(14) 0.09640(9) 0.26702(8) 0.0286(3) Uani 1 1 d . . . . .
N2 N 0.39271(14) 0.53574(9) 0.21231(8) 0.0311(3) Uani 1 1 d . . . . .
C12 C 0.44688(15) 0.34672(10) 0.33004(9) 0.0242(3) Uani 1 1 d . . . . .
N1 N 0.73742(14) 0.21357(10) 0.44871(10) 0.0387(3) Uani 1 1 d . . . . .
C10 C 0.32219(16) 0.44756(10) 0.38921(9) 0.0277(3) Uani 1 1 d . . . . .
C7 C 0.46923(15) 0.31387(10) 0.39032(9) 0.0253(3) Uani 1 1 d . . . . .
C11 C 0.37301(16) 0.40986(10) 0.32101(9) 0.0255(3) Uani 1 1 d . . . . .
C9 C 0.33750(16) 0.42639(10) 0.45649(9) 0.0288(3) Uani 1 1 d . . . . .
H9 H 0.300524 0.455399 0.501832 0.035 Uiso 1 1 calc R U . . .
C8 C 0.41079(16) 0.35975(10) 0.45264(9) 0.0272(3) Uani 1 1 d . . . . .
C30 C 0.12720(18) 0.05389(13) 0.21735(12) 0.0417(4) Uani 1 1 d . . . . .
H30A H 0.124682 0.118672 0.238988 0.062 Uiso 1 1 calc R U . . .
H30C H 0.043448 0.018149 0.221832 0.062 Uiso 1 1 calc R U . . .
H30B H 0.126097 0.030902 0.158466 0.062 Uiso 1 1 calc R U . . .
C6 C 0.83342(19) 0.36052(12) 0.40060(12) 0.0388(4) Uani 1 1 d . . . . .
H6A H 0.771386 0.322737 0.343261 0.058 Uiso 1 1 calc R U . . .
H6B H 0.919602 0.397283 0.3993 0.058 Uiso 1 1 calc R U . . .
H6C H 0.782071 0.401407 0.432999 0.058 Uiso 1 1 calc R U . . .
C29 C 0.29364(19) 0.09527(13) 0.39188(11) 0.0390(4) Uani 1 1 d . . . . .
H29A H 0.299784 0.161004 0.410293 0.059 Uiso 1 1 calc R U . . .
H29B H 0.375608 0.086934 0.426972 0.059 Uiso 1 1 calc R U . . .
H29C H 0.204782 0.065689 0.396943 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4122(2) -0.04400(13) 0.09390(11) 0.0457(4) Uani 1 1 d . . . . .
H26A H 0.328843 -0.021144 0.079113 0.069 Uiso 1 1 calc R U . . .
H26B H 0.38067 -0.101894 0.096987 0.069 Uiso 1 1 calc R U . . .
H26C H 0.462629 -0.054329 0.051117 0.069 Uiso 1 1 calc R U . . .
C1 C 0.6469(2) 0.02729(12) 0.44166(12) 0.0451(4) Uani 1 1 d . . . . .
H1A H 0.558234 0.020864 0.401152 0.068 Uiso 1 1 calc R U . . .
H1B H 0.624538 -0.000234 0.478327 0.068 Uiso 1 1 calc R U . . .
H1C H 0.710142 -0.004035 0.411687 0.068 Uiso 1 1 calc R U . . .
C24 C 0.0073(2) 0.31629(15) 0.21773(12) 0.0482(5) Uani 1 1 d . . . . .
H24A H 0.062003 0.29086 0.251408 0.072 Uiso 1 1 calc R U . . .
H24B H -0.094269 0.299523 0.21364 0.072 Uiso 1 1 calc R U . . .
H24C H 0.041883 0.383331 0.2444 0.072 Uiso 1 1 calc R U . . .
C23 C -0.0495(2) 0.14156(13) 0.06074(12) 0.0467(4) Uani 1 1 d . . . . .
H23A H -0.040892 0.114251 0.003736 0.07 Uiso 1 1 calc R U . . .
H23B H -0.150712 0.129823 0.058629 0.07 Uiso 1 1 calc R U . . .
H23C H 0.001453 0.114218 0.093914 0.07 Uiso 1 1 calc R U . . .
C25 C 0.6500(2) 0.13065(14) 0.17967(13) 0.0487(5) Uani 1 1 d . . . . .
H25A H 0.589337 0.163122 0.157275 0.073 Uiso 1 1 calc R U . . .
H25B H 0.699626 0.099817 0.139278 0.073 Uiso 1 1 calc R U . . .
H25C H 0.72051 0.174727 0.232558 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2040(2) 0.49198(13) 0.04340(11) 0.0441(4) Uani 1 1 d . . . . .
H17A H 0.286209 0.490736 0.021003 0.066 Uiso 1 1 calc R U . . .
H17B H 0.133543 0.514544 0.014674 0.066 Uiso 1 1 calc R U . . .
H17C H 0.16024 0.429835 0.034357 0.066 Uiso 1 1 calc R U . . .
C4 C 1.0030(2) 0.36439(14) 0.55914(13) 0.0489(5) Uani 1 1 d . . . . .
H4A H 0.944223 0.39419 0.593756 0.073 Uiso 1 1 calc R U . . .
H4B H 1.072924 0.411204 0.556321 0.073 Uiso 1 1 calc R U . . .
H4C H 1.053388 0.329515 0.58397 0.073 Uiso 1 1 calc R U . . .
C20 C 0.1453(2) 0.22257(14) -0.07326(11) 0.0505(5) Uani 1 1 d . . . . .
H20A H 0.186736 0.192513 -0.118445 0.076 Uiso 1 1 calc R U . . .
H20B H 0.134572 0.28218 -0.070973 0.076 Uiso 1 1 calc R U . . .
H20C H 0.051445 0.18386 -0.083921 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3266(3) 0.68868(13) 0.16911(13) 0.0580(6) Uani 1 1 d . . . . .
H16A H 0.366393 0.731215 0.228667 0.087 Uiso 1 1 calc R U . . .
H16B H 0.245459 0.70708 0.143986 0.087 Uiso 1 1 calc R U . . .
H16C H 0.400299 0.69009 0.140561 0.087 Uiso 1 1 calc R U . . .
C22 C -0.0878(2) 0.31380(15) 0.04818(14) 0.0515(5) Uani 1 1 d . . . . .
H22A H -0.056473 0.380952 0.073446 0.077 Uiso 1 1 calc R U . . .
H22B H -0.186851 0.29541 0.047962 0.077 Uiso 1 1 calc R U . . .
H22C H -0.081997 0.288465 -0.009493 0.077 Uiso 1 1 calc R U . . .
C28 C 0.2722(2) -0.08387(12) 0.24710(14) 0.0501(5) Uani 1 1 d . . . . .
H28A H 0.252338 -0.115555 0.186133 0.075 Uiso 1 1 calc R U . . .
H28B H 0.192138 -0.107278 0.263484 0.075 Uiso 1 1 calc R U . . .
H28C H 0.35998 -0.094871 0.274308 0.075 Uiso 1 1 calc R U . . .
C21 C 0.2823(2) 0.12119(13) 0.01484(12) 0.0476(4) Uani 1 1 d . . . . .
H21A H 0.366759 0.12603 0.057395 0.071 Uiso 1 1 calc R U . . .
H21B H 0.291765 0.086789 -0.041077 0.071 Uiso 1 1 calc R U . . .
H21C H 0.196499 0.089092 0.020763 0.071 Uiso 1 1 calc R U . . .
C14 C 0.6527(2) 0.69144(13) 0.31061(12) 0.0486(5) Uani 1 1 d . . . . .
H14A H 0.595668 0.732126 0.299624 0.073 Uiso 1 1 calc R U . . .
H14B H 0.751314 0.712537 0.311464 0.073 Uiso 1 1 calc R U . . .
H14C H 0.652247 0.692411 0.364949 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6176(2) 0.56987(16) 0.12992(13) 0.0578(5) Uani 1 1 d . . . . .
H15A H 0.582467 0.507513 0.08444 0.087 Uiso 1 1 calc R U . . .
H15B H 0.721484 0.589807 0.142113 0.087 Uiso 1 1 calc R U . . .
H15C H 0.571717 0.611738 0.11297 0.087 Uiso 1 1 calc R U . . .
C13 C 0.6730(2) 0.49634(14) 0.25969(14) 0.0505(5) Uani 1 1 d . . . . .
H13A H 0.662127 0.502257 0.313933 0.076 Uiso 1 1 calc R U . . .
H13B H 0.774622 0.515386 0.264991 0.076 Uiso 1 1 calc R U . . .
H13C H 0.634145 0.432243 0.217981 0.076 Uiso 1 1 calc R U . . .
C5 C 0.9998(2) 0.21775(15) 0.39314(15) 0.0558(5) Uani 1 1 d . . . . .
H5A H 1.030541 0.177799 0.418458 0.084 Uiso 1 1 calc R U . . .
H5B H 1.083989 0.260327 0.396543 0.084 Uiso 1 1 calc R U . . .
H5C H 0.944789 0.180199 0.334269 0.084 Uiso 1 1 calc R U . . .
C18 C 0.1060(2) 0.56797(16) 0.19942(13) 0.0523(5) Uani 1 1 d . . . . .
H18A H 0.079457 0.509663 0.202722 0.078 Uiso 1 1 calc R U . . .
H18B H 0.025371 0.574443 0.161833 0.078 Uiso 1 1 calc R U . . .
H18C H 0.130118 0.618928 0.255398 0.078 Uiso 1 1 calc R U . . .
C27 C 0.6611(2) -0.01803(16) 0.23565(12) 0.0524(5) Uani 1 1 d . . . . .
H27A H 0.728565 0.02481 0.290148 0.079 Uiso 1 1 calc R U . . .
H27B H 0.714027 -0.041895 0.195038 0.079 Uiso 1 1 calc R U . . .
H27C H 0.606214 -0.069072 0.241195 0.079 Uiso 1 1 calc R U . . .
C19 C 0.4475(2) 0.30333(15) 0.04094(13) 0.0543(5) Uani 1 1 d . . . . .
H19A H 0.445015 0.365291 0.046765 0.081 Uiso 1 1 calc R U . . .
H19B H 0.477465 0.270596 -0.00865 0.081 Uiso 1 1 calc R U . . .
H19C H 0.515617 0.307459 0.090902 0.081 Uiso 1 1 calc R U . . .
C3 C 0.6297(8) 0.1947(4) 0.5849(3) 0.0488(9) Uani 0.742(19) 1 d . U P A 1
H3B H 0.630184 0.158933 0.617503 0.073 Uiso 0.742(19) 1 calc R U P A 1
H3A H 0.673388 0.2597 0.622847 0.073 Uiso 0.742(19) 1 calc R U P A 1
H3C H 0.530957 0.187525 0.554435 0.073 Uiso 0.742(19) 1 calc R U P A 1
C2 C 0.9147(4) 0.1607(6) 0.5741(6) 0.0633(17) Uani 0.742(19) 1 d . U P A 1
H2A H 0.981473 0.146277 0.540485 0.095 Uiso 0.742(19) 1 calc R U P A 1
H2B H 0.903577 0.117484 0.598848 0.095 Uiso 0.742(19) 1 calc R U P A 1
H2C H 0.95212 0.22346 0.618778 0.095 Uiso 0.742(19) 1 calc R U P A 1
C2A C 0.9292(13) 0.1301(11) 0.5391(12) 0.054(3) Uani 0.258(19) 1 d . U P A 2
H2AA H 0.960108 0.100961 0.48913 0.081 Uiso 0.258(19) 1 calc R U P A 2
H2AB H 0.924473 0.089934 0.567398 0.081 Uiso 0.258(19) 1 calc R U P A 2
H2AC H 0.997672 0.188981 0.577313 0.081 Uiso 0.258(19) 1 calc R U P A 2
C3A C 0.683(3) 0.2091(13) 0.5933(10) 0.055(4) Uani 0.258(19) 1 d . U P A 2
H3AA H 0.682684 0.173991 0.626471 0.083 Uiso 0.258(19) 1 calc R U P A 2
H3AC H 0.748716 0.269913 0.627653 0.083 Uiso 0.258(19) 1 calc R U P A 2
H3AB H 0.586107 0.216101 0.57513 0.083 Uiso 0.258(19) 1 calc R U P A 2
Na1A Na 0.627(3) 0.3830(14) 0.6343(11) 0.053(4) Uani 0.258(19) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.1144
0 1 1 0.1071
-1 1 1 0.0981
-1 0 1 0.0863
1 0 -1 0.0903
0 0 1 0.0886
0 0 -1 0.0985
-1 -1 1 0.1168
1 0 1 0.0847
0 -1 1 0.0591
-1 -1 0 0.1236
1 -1 1 0.0891
0 -1 0 0.1001
1 -1 0 0.0949
4 -6 -6 0.0962
1 -6 -6 0.0925
4 2 -10 0.0819
-3 -2 11 0.0721
6 2 -3 0.0827
-2 -1 -8 0.0943
2 6 -12 0.0776
-1 3 -11 0.0957
5 5 -7 0.0758
4 8 -5 0.0809
-3 6 -9 0.0968
-1 10 -9 0.0794
-3 10 -3 0.0852
1 9 -1 0.0897
-6 5 -3 0.0849
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
Na1 Co2 Na1A 4.9(5) 2_666 2_666 ?
N3 Co2 Na1 159.16(14) . 2_666 ?
N3 Co2 C11 112.00(5) . . ?
N3 Co2 Na1A 154.3(4) . 2_666 ?
N2 Co2 Na1 49.80(13) . 2_666 ?
N2 Co2 N3 133.95(5) . . ?
N2 Co2 C11 113.92(6) . . ?
N2 Co2 Na1A 52.4(4) . 2_666 ?
C11 Co2 Na1 67.63(13) . 2_666 ?
C11 Co2 Na1A 67.1(4) . 2_666 ?
N4 Co1 Na2 47.51(4) . . ?
N4 Co1 C7 109.96(5) . . ?
N1 Co1 Na2 160.92(5) . . ?
N1 Co1 N4 127.46(6) . . ?
N1 Co1 C7 122.55(6) . . ?
C7 Co1 Na2 65.61(4) . . ?
N4 Si8 Na2 52.53(5) . . ?
N4 Si8 C30 110.76(7) . . ?
N4 Si8 C29 111.26(7) . . ?
N4 Si8 C28 115.18(8) . . ?
C30 Si8 Na2 59.19(6) . . ?
C29 Si8 Na2 115.56(6) . . ?
C29 Si8 C30 106.22(8) . . ?
C29 Si8 C28 107.37(9) . . ?
C28 Si8 Na2 136.86(7) . . ?
C28 Si8 C30 105.52(9) . . ?
N3 Si6 C24 110.63(7) . . ?
N3 Si6 C23 111.61(8) . . ?
N3 Si6 C22 115.36(8) . . ?
C24 Si6 C23 107.01(9) . . ?
C24 Si6 C22 106.71(10) . . ?
C22 Si6 C23 105.01(9) . . ?
N3 Si5 Na2 57.00(5) . . ?
N3 Si5 C20 115.27(8) . . ?
N3 Si5 C21 111.16(8) . . ?
N3 Si5 C19 111.33(8) . . ?
C20 Si5 Na2 146.76(7) . . ?
C20 Si5 C21 104.96(9) . . ?
C21 Si5 Na2 58.63(6) . . ?
C19 Si5 Na2 104.83(8) . . ?
C19 Si5 C20 107.65(10) . . ?
C19 Si5 C21 105.85(10) . . ?
N1 Si2 C6 111.23(7) . . ?
N1 Si2 C4 113.82(9) . . ?
N1 Si2 C5 111.76(9) . . ?
C6 Si2 C4 105.28(9) . . ?
C5 Si2 C6 107.23(10) . . ?
C5 Si2 C4 107.08(10) . . ?
N2 Si4 C17 112.06(8) . . ?
N2 Si4 C16 113.55(9) . . ?
N2 Si4 C18 108.72(8) . . ?
N2 Si4 Na1A 48.9(4) . 2_666 ?
C17 Si4 Na1 152.35(13) . 2_666 ?
C17 Si4 C16 106.82(9) . . ?
C17 Si4 C18 108.43(10) . . ?
C17 Si4 Na1A 154.1(3) . 2_666 ?
C16 Si4 Na1 97.89(13) . 2_666 ?
C16 Si4 C18 107.04(11) . . ?
C16 Si4 Na1A 98.0(3) . 2_666 ?
C18 Si4 Na1 74.90(15) . 2_666 ?
C18 Si4 Na1A 70.0(4) . 2_666 ?
N4 Si7 Na2 49.03(5) . . ?
N4 Si7 C26 112.05(8) . . ?
N4 Si7 C25 109.77(8) . . ?
N4 Si7 C27 115.15(8) . . ?
C26 Si7 Na2 86.57(6) . . ?
C25 Si7 Na2 79.41(7) . . ?
C25 Si7 C26 107.43(9) . . ?
C27 Si7 Na2 163.47(6) . . ?
C27 Si7 C26 106.34(9) . . ?
C27 Si7 C25 105.63(10) . . ?
N2 Si3 Na1 49.55(12) . 2_666 ?
N2 Si3 C14 111.31(8) . . ?
N2 Si3 C15 114.20(9) . . ?
N2 Si3 C13 110.23(8) . . ?
N2 Si3 Na1A 47.9(3) . 2_666 ?
C14 Si3 Na1 70.32(13) . 2_666 ?
C14 Si3 Na1A 70.9(3) . 2_666 ?
C15 Si3 Na1 154.64(16) . 2_666 ?
C15 Si3 C14 106.45(10) . . ?
C15 Si3 Na1A 152.6(4) . 2_666 ?
C13 Si3 Na1 96.83(15) . 2_666 ?
C13 Si3 C14 106.29(10) . . ?
C13 Si3 C15 107.98(11) . . ?
C13 Si3 Na1A 98.6(4) . 2_666 ?
N1 Si1 C1 113.61(8) . . ?
N1 Si1 C3 109.7(2) . . ?
N1 Si1 C2 116.59(14) . . ?
N1 Si1 C2A 111.1(4) . . ?
N1 Si1 C3A 108.9(7) . . ?
C1 Si1 C3 104.4(2) . . ?
C1 Si1 C2 108.4(3) . . ?
C1 Si1 C2A 94.8(5) . . ?
C2 Si1 C3 103.0(3) . . ?
C3A Si1 C1 116.7(7) . . ?
C3A Si1 C2A 111.1(6) . . ?
Si8 Na2 Co1 53.123(13) . . ?
Si8 Na2 Si5 155.66(2) . . ?
Si8 Na2 Si7 53.893(15) . . ?
Si5 Na2 Co1 144.65(2) . . ?
Si5 Na2 Si7 117.20(2) . . ?
Si7 Na2 Co1 53.824(13) . . ?
F2 Na2 Co1 58.41(3) . . ?
F2 Na2 Si8 111.50(3) . . ?
F2 Na2 Si5 89.22(3) . . ?
F2 Na2 Si7 88.03(3) . . ?
F2 Na2 N3 84.34(4) . . ?
F2 Na2 N4 87.50(4) . . ?
F2 Na2 C12 30.80(4) . . ?
F2 Na2 C30 139.61(5) . . ?
F2 Na2 C21 108.40(5) . . ?
N3 Na2 Co1 139.89(3) . . ?
N3 Na2 Si8 156.81(4) . . ?
N3 Na2 Si5 30.91(3) . . ?
N3 Na2 Si7 146.98(4) . . ?
N3 Na2 C30 123.12(5) . . ?
N3 Na2 C21 63.27(5) . . ?
N4 Na2 Co1 33.79(3) . . ?
N4 Na2 Si8 31.06(3) . . ?
N4 Na2 Si5 146.61(4) . . ?
N4 Na2 Si7 29.50(3) . . ?
N4 Na2 N3 171.42(5) . . ?
N4 Na2 C12 88.94(5) . . ?
N4 Na2 C30 65.23(5) . . ?
N4 Na2 C21 117.28(5) . . ?
C12 Na2 Co1 55.17(3) . . ?
C12 Na2 Si8 99.64(4) . . ?
C12 Na2 Si5 104.65(4) . . ?
C12 Na2 Si7 103.82(4) . . ?
C12 Na2 N3 85.41(4) . . ?
C12 Na2 C30 115.19(5) . . ?
C12 Na2 C21 133.75(6) . . ?
C30 Na2 Co1 84.78(4) . . ?
C30 Na2 Si8 34.60(4) . . ?
C30 Na2 Si5 130.02(4) . . ?
C30 Na2 Si7 82.00(4) . . ?
C30 Na2 C21 110.46(6) . . ?
C21 Na2 Co1 138.49(5) . . ?
C21 Na2 Si8 122.79(4) . . ?
C21 Na2 Si5 34.20(4) . . ?
C21 Na2 Si7 89.15(4) . . ?
Co2 Na1 Si4 56.49(8) 2_666 2_666 ?
Si3 Na1 Co2 59.32(10) 2_666 2_666 ?
Si3 Na1 Si4 55.30(9) 2_666 2_666 ?
F1 Na1 Co2 124.5(3) . 2_666 ?
F1 Na1 Si4 154.7(3) . 2_666 ?
F1 Na1 Si3 101.7(3) . 2_666 ?
F1 Na1 F3 94.0(2) . 2_666 ?
F1 Na1 N2 132.6(3) . 2_666 ?
F1 Na1 C10 83.8(2) . 2_666 ?
F1 Na1 C11 93.2(2) . 2_666 ?
F1 Na1 C14 80.1(2) . 2_666 ?
F1 Na1 C3 87.4(2) . . ?
F3 Na1 Co2 73.98(16) 2_666 2_666 ?
F3 Na1 Si4 109.2(2) 2_666 2_666 ?
F3 Na1 Si3 131.6(2) 2_666 2_666 ?
F3 Na1 N2 109.7(2) 2_666 2_666 ?
F3 Na1 C10 27.08(9) 2_666 2_666 ?
F3 Na1 C11 49.68(14) 2_666 2_666 ?
F3 Na1 C14 160.7(3) 2_666 2_666 ?
F3 Na1 C3 116.9(3) 2_666 . ?
N2 Na1 Co2 38.06(8) 2_666 2_666 ?
N2 Na1 Si4 29.65(8) 2_666 2_666 ?
N2 Na1 Si3 32.74(10) 2_666 2_666 ?
N2 Na1 C10 98.9(2) 2_666 2_666 ?
N2 Na1 C11 74.46(16) 2_666 2_666 ?
N2 Na1 C14 63.93(17) 2_666 2_666 ?
N2 Na1 C3 114.6(3) 2_666 . ?
C10 Na1 Co2 60.95(12) 2_666 2_666 ?
C10 Na1 Si4 112.31(17) 2_666 2_666 ?
C10 Na1 Si3 109.6(2) 2_666 2_666 ?
C10 Na1 C11 26.35(7) 2_666 2_666 ?
C10 Na1 C14 133.6(3) 2_666 2_666 ?
C11 Na1 Co2 38.17(8) 2_666 2_666 ?
C11 Na1 Si4 94.25(13) 2_666 2_666 ?
C11 Na1 Si3 83.65(16) 2_666 2_666 ?
C11 Na1 C14 111.9(2) 2_666 2_666 ?
C14 Na1 Co2 94.09(17) 2_666 2_666 ?
C14 Na1 Si4 74.70(15) 2_666 2_666 ?
C14 Na1 Si3 34.84(9) 2_666 2_666 ?
C3 Na1 Co2 146.8(3) . 2_666 ?
C3 Na1 Si4 90.8(2) . 2_666 ?
C3 Na1 Si3 109.4(2) . 2_666 ?
C3 Na1 C10 141.0(3) . 2_666 ?
C3 Na1 C11 166.6(3) . 2_666 ?
C3 Na1 C14 81.4(2) . 2_666 ?
C12 F2 Na2 94.98(7) . . ?
C8 F1 Na1 132.8(2) . . ?
C8 F1 Na1A 128.4(6) . . ?
C10 F3 Na1 102.9(2) . 2_666 ?
C10 F3 Na1A 109.3(7) . 2_666 ?
Co2 N3 Na2 97.00(5) . . ?
Si6 N3 Co2 115.08(7) . . ?
Si6 N3 Na2 100.35(6) . . ?
Si5 N3 Co2 120.62(7) . . ?
Si5 N3 Si6 120.60(7) . . ?
Si5 N3 Na2 92.09(5) . . ?
Co1 N4 Na2 98.70(5) . . ?
Si8 N4 Co1 111.47(7) . . ?
Si8 N4 Si7 125.25(8) . . ?
Si8 N4 Na2 96.41(6) . . ?
Si7 N4 Co1 116.15(7) . . ?
Si7 N4 Na2 101.47(6) . . ?
Co2 N2 Na1 92.14(17) . 2_666 ?
Co2 N2 Na1A 91.3(5) . 2_666 ?
Si4 N2 Co2 113.96(7) . . ?
Si4 N2 Si3 122.64(8) . . ?
Si4 N2 Na1 105.94(19) . 2_666 ?
Si4 N2 Na1A 101.4(5) . 2_666 ?
Si3 N2 Co2 116.51(7) . . ?
Si3 N2 Na1 97.71(19) . 2_666 ?
Si3 N2 Na1A 102.9(5) . 2_666 ?
F2 C12 Na2 54.23(6) . . ?
C7 C12 Na2 99.29(9) . . ?
C7 C12 F2 114.25(12) . . ?
C11 C12 Na2 105.48(9) . . ?
C11 C12 F2 113.72(12) . . ?
C11 C12 C7 131.89(13) . . ?
Si2 N1 Co1 114.81(7) . . ?
Si1 N1 Co1 119.84(8) . . ?
Si1 N1 Si2 125.34(8) . . ?
F3 C10 Na1 50.05(16) . 2_666 ?
C11 C10 Na1 80.31(15) . 2_666 ?
C11 C10 F3 117.16(13) . . ?
C11 C10 Na1A 85.3(5) . 2_666 ?
C9 C10 Na1 137.78(14) . 2_666 ?
C9 C10 F3 115.90(13) . . ?
C9 C10 C11 126.94(14) . . ?
C9 C10 Na1A 136.1(4) . 2_666 ?
C12 C7 Co1 120.26(11) . . ?
C8 C7 Co1 130.10(11) . . ?
C8 C7 C12 109.40(13) . . ?
Co2 C11 Na1 74.20(11) . 2_666 ?
C12 C11 Co2 117.86(10) . . ?
C12 C11 Na1 144.80(17) . 2_666 ?
C10 C11 Co2 131.16(11) . . ?
C10 C11 Na1 73.34(15) . 2_666 ?
C10 C11 C12 109.74(13) . . ?
C10 C9 H9 122.8 . . ?
C8 C9 C10 114.49(13) . . ?
C8 C9 H9 122.8 . . ?
C7 C8 F1 117.58(13) . . ?
C9 C8 F1 115.00(13) . . ?
C9 C8 C7 127.42(13) . . ?
Si8 C30 H30A 109.5 . . ?
Si8 C30 H30C 109.5 . . ?
Si8 C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
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 . . ?
Si8 C29 H29A 109.5 . . ?
Si8 C29 H29B 109.5 . . ?
Si8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si7 C26 H26A 109.5 . . ?
Si7 C26 H26B 109.5 . . ?
Si7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si6 C24 H24A 109.5 . . ?
Si6 C24 H24B 109.5 . . ?
Si6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si6 C23 H23A 109.5 . . ?
Si6 C23 H23B 109.5 . . ?
Si6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si7 C25 H25A 109.5 . . ?
Si7 C25 H25B 109.5 . . ?
Si7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si5 C20 H20A 109.5 . . ?
Si5 C20 H20B 109.5 . . ?
Si5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C22 H22A 109.5 . . ?
Si6 C22 H22B 109.5 . . ?
Si6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si8 C28 H28A 109.5 . . ?
Si8 C28 H28B 109.5 . . ?
Si8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si5 C21 H21A 109.5 . . ?
Si5 C21 H21B 109.5 . . ?
Si5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C14 Na1 74.83(11) . 2_666 ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
Na1 C14 H14A 86.5 2_666 . ?
Na1 C14 H14B 159.9 2_666 . ?
Na1 C14 H14C 52 2_666 . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si7 C27 H27A 109.5 . . ?
Si7 C27 H27B 109.5 . . ?
Si7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si5 C19 H19A 109.5 . . ?
Si5 C19 H19B 109.5 . . ?
Si5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3B C3 H3A 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H3A C3 H3C 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 . . ?
Si1 C2A H2AA 109.5 . . ?
Si1 C2A H2AB 109.5 . . ?
Si1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1 C3A H3AA 109.5 . . ?
Si1 C3A H3AC 109.5 . . ?
Si1 C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AC C3A H3AB 109.5 . . ?
Co2 Na1A Si4 54.7(3) 2_666 2_666 ?
Co2 Na1A Si3 55.3(3) 2_666 2_666 ?
Si4 Na1A Si3 52.3(3) 2_666 2_666 ?
F1 Na1A Co2 116.5(9) . 2_666 ?
F1 Na1A Si4 143.4(10) . 2_666 ?
F1 Na1A Si3 92.3(8) . 2_666 ?
F1 Na1A N2 119.7(11) . 2_666 ?
F1 Na1A C10 83.2(6) . 2_666 ?
F1 Na1A C3A 96.7(8) . . ?
F3 Na1A Co2 73.0(5) 2_666 2_666 ?
F3 Na1A Si4 111.4(7) 2_666 2_666 ?
F3 Na1A Si3 125.5(8) 2_666 2_666 ?
F3 Na1A F1 96.3(8) 2_666 . ?
F3 Na1A N2 108.4(7) 2_666 2_666 ?
F3 Na1A C10 26.4(3) 2_666 2_666 ?
F3 Na1A C3A 120.9(9) 2_666 . ?
N2 Na1A Co2 36.3(2) 2_666 2_666 ?
N2 Na1A Si4 29.6(2) 2_666 2_666 ?
N2 Na1A Si3 29.2(3) 2_666 2_666 ?
N2 Na1A C10 95.4(6) 2_666 2_666 ?
N2 Na1A C3A 113.9(8) 2_666 . ?
C10 Na1A Co2 59.6(4) 2_666 2_666 ?
C10 Na1A Si4 111.2(5) 2_666 2_666 ?
C10 Na1A Si3 103.2(6) 2_666 2_666 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 Na1 3.194(5) 2_666 ?
Co2 N3 1.9721(12) . ?
Co2 N2 1.9708(13) . ?
Co2 C11 2.0515(14) . ?
Co2 Na1A 3.326(19) 2_666 ?
Co1 Na2 3.5432(7) . ?
Co1 N4 1.9935(13) . ?
Co1 N1 1.9325(14) . ?
Co1 C7 2.0518(15) . ?
Si8 Na2 3.3094(8) . ?
Si8 N4 1.7180(13) . ?
Si8 C30 1.8833(18) . ?
Si8 C29 1.8670(18) . ?
Si8 C28 1.8709(18) . ?
Si6 N3 1.7318(13) . ?
Si6 C24 1.8671(19) . ?
Si6 C23 1.8807(19) . ?
Si6 C22 1.8741(19) . ?
Si5 Na2 3.3581(8) . ?
Si5 N3 1.7262(13) . ?
Si5 C20 1.8745(19) . ?
Si5 C21 1.8897(19) . ?
Si5 C19 1.859(2) . ?
Si2 N1 1.7155(14) . ?
Si2 C6 1.8711(18) . ?
Si2 C4 1.877(2) . ?
Si2 C5 1.871(2) . ?
Si4 Na1 3.355(6) 2_666 ?
Si4 N2 1.7259(13) . ?
Si4 C17 1.8650(18) . ?
Si4 C16 1.870(2) . ?
Si4 C18 1.876(2) . ?
Si4 Na1A 3.424(19) 2_666 ?
Si7 Na2 3.4309(8) . ?
Si7 N4 1.7237(13) . ?
Si7 C26 1.8827(18) . ?
Si7 C25 1.875(2) . ?
Si7 C27 1.8693(19) . ?
Si3 Na1 3.179(7) 2_666 ?
Si3 N2 1.7352(14) . ?
Si3 C14 1.8820(19) . ?
Si3 C15 1.869(2) . ?
Si3 C13 1.867(2) . ?
Si3 Na1A 3.46(2) 2_666 ?
Si1 N1 1.7140(14) . ?
Si1 C1 1.8612(19) . ?
Si1 C3 1.937(6) . ?
Si1 C2 1.862(4) . ?
Si1 C2A 1.979(13) . ?
Si1 C3A 1.741(15) . ?
Na2 F2 2.2458(11) . ?
Na2 N3 2.8182(14) . ?
Na2 N4 2.6433(14) . ?
Na2 C12 2.7576(15) . ?
Na2 C30 2.849(2) . ?
Na2 C21 2.871(2) . ?
Na1 F1 2.246(6) . ?
Na1 F3 2.346(8) 2_666 ?
Na1 N2 2.442(5) 2_666 ?
Na1 C10 2.984(7) 2_666 ?
Na1 C11 3.070(7) 2_666 ?
Na1 C14 3.102(8) 2_666 ?
Na1 C3 2.977(9) . ?
F2 C12 1.4172(16) . ?
F1 C8 1.3953(16) . ?
F1 Na1A 2.33(2) . ?
F3 C10 1.3932(17) . ?
F3 Na1A 2.18(2) 2_666 ?
N2 Na1A 2.63(2) 2_666 ?
C12 C7 1.386(2) . ?
C12 C11 1.384(2) . ?
C10 C11 1.382(2) . ?
C10 C9 1.378(2) . ?
C10 Na1A 2.95(2) 2_666 ?
C7 C8 1.379(2) . ?
C9 H9 0.95 . ?
C9 C8 1.377(2) . ?
C30 H30A 0.98 . ?
C30 H30C 0.98 . ?
C30 H30B 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C3 H3B 0.98 . ?
C3 H3A 0.98 . ?
C3 H3C 0.98 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C2A H2AA 0.98 . ?
C2A H2AB 0.98 . ?
C2A H2AC 0.98 . ?
C3A H3AA 0.98 . ?
C3A H3AC 0.98 . ?
C3A H3AB 0.98 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C7 C8 F1 7.6(2) . . . . ?
Co1 C7 C8 C9 -172.56(12) . . . . ?
Na2 Si8 N4 Co1 101.99(7) . . . . ?
Na2 Si8 N4 Si7 -108.93(10) . . . . ?
Na2 Si5 N3 Co2 99.40(8) . . . . ?
Na2 Si5 N3 Si6 -103.32(9) . . . . ?
Na2 Si7 N4 Co1 -105.76(8) . . . . ?
Na2 Si7 N4 Si8 106.43(10) . . . . ?
Na2 F2 C12 C7 83.89(12) . . . . ?
Na2 F2 C12 C11 -92.45(12) . . . . ?
Na2 C12 C7 Co1 49.99(11) . . . . ?
Na2 C12 C7 C8 -124.85(11) . . . . ?
Na2 C12 C11 Co2 -46.43(12) . . . . ?
Na2 C12 C11 Na1 -148.9(2) . . . 2_666 ?
Na2 C12 C11 C10 122.28(11) . . . . ?
Na1 Si4 N2 Co2 99.75(19) 2_666 . . . ?
Na1 Si4 N2 Si3 -110.4(2) 2_666 . . . ?
Na1 Si3 N2 Co2 -96.29(19) 2_666 . . . ?
Na1 Si3 N2 Si4 114.6(2) 2_666 . . . ?
Na1 F1 C8 C7 85.6(3) . . . . ?
Na1 F1 C8 C9 -94.2(3) . . . . ?
Na1 F3 C10 C11 -47.45(19) 2_666 . . . ?
Na1 F3 C10 C9 131.85(17) 2_666 . . . ?
Na1 C10 C11 Co2 -50.28(18) 2_666 . . . ?
Na1 C10 C11 C12 143.02(18) 2_666 . . . ?
Na1 C10 C9 C8 -121.6(3) 2_666 . . . ?
F2 C12 C7 Co1 -4.84(17) . . . . ?
F2 C12 C7 C8 -179.68(12) . . . . ?
F2 C12 C11 Co2 10.83(16) . . . . ?
F2 C12 C11 Na1 -91.6(3) . . . 2_666 ?
F2 C12 C11 C10 179.53(12) . . . . ?
F3 C10 C11 Co2 -15.3(2) . . . . ?
F3 C10 C11 Na1 34.96(17) . . . 2_666 ?
F3 C10 C11 C12 177.97(12) . . . . ?
F3 C10 C9 C8 -179.80(13) . . . . ?
N2 Si3 C14 Na1 28.48(15) . . . 2_666 ?
C12 C7 C8 F1 -178.22(12) . . . . ?
C12 C7 C8 C9 1.6(2) . . . . ?
C10 C9 C8 F1 -179.80(13) . . . . ?
C10 C9 C8 C7 0.4(2) . . . . ?
C7 C12 C11 Co2 -164.68(13) . . . . ?
C7 C12 C11 Na1 92.9(3) . . . 2_666 ?
C7 C12 C11 C10 4.0(2) . . . . ?
C11 C12 C7 Co1 170.65(13) . . . . ?
C11 C12 C7 C8 -4.2(2) . . . . ?
C11 C10 C9 C8 -0.6(2) . . . . ?
C9 C10 C11 Co2 165.47(13) . . . . ?
C9 C10 C11 Na1 -144.3(2) . . . 2_666 ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C30 Si8 N4 Co1 113.32(8) . . . . ?
C30 Si8 N4 Si7 -97.60(11) . . . . ?
C30 Si8 N4 Na2 11.34(8) . . . . ?
C6 Si2 N1 Co1 15.29(12) . . . . ?
C6 Si2 N1 Si1 -166.00(11) . . . . ?
C29 Si8 N4 Co1 -4.58(9) . . . . ?
C29 Si8 N4 Si7 144.50(9) . . . . ?
C29 Si8 N4 Na2 -106.57(7) . . . . ?
C26 Si7 N4 Co1 -169.83(8) . . . . ?
C26 Si7 N4 Si8 42.35(12) . . . . ?
C26 Si7 N4 Na2 -64.08(9) . . . . ?
C1 Si1 N1 Co1 50.51(13) . . . . ?
C1 Si1 N1 Si2 -128.14(12) . . . . ?
C24 Si6 N3 Co2 -34.52(11) . . . . ?
C24 Si6 N3 Si5 167.01(10) . . . . ?
C24 Si6 N3 Na2 68.32(9) . . . . ?
C23 Si6 N3 Co2 -153.55(8) . . . . ?
C23 Si6 N3 Si5 47.98(11) . . . . ?
C23 Si6 N3 Na2 -50.71(8) . . . . ?
C25 Si7 N4 Co1 -50.56(11) . . . . ?
C25 Si7 N4 Si8 161.63(10) . . . . ?
C25 Si7 N4 Na2 55.20(9) . . . . ?
C17 Si4 N2 Co2 -62.46(11) . . . . ?
C17 Si4 N2 Si3 87.39(11) . . . . ?
C17 Si4 N2 Na1 -162.21(19) . . . 2_666 ?
C17 Si4 N2 Na1A -159.1(5) . . . 2_666 ?
C4 Si2 N1 Co1 134.01(10) . . . . ?
C4 Si2 N1 Si1 -47.28(14) . . . . ?
C20 Si5 N3 Co2 -117.83(10) . . . . ?
C20 Si5 N3 Si6 39.45(12) . . . . ?
C20 Si5 N3 Na2 142.77(8) . . . . ?
C16 Si4 N2 Co2 176.40(9) . . . . ?
C16 Si4 N2 Si3 -33.75(13) . . . . ?
C16 Si4 N2 Na1 76.6(2) . . . 2_666 ?
C16 Si4 N2 Na1A 79.8(5) . . . 2_666 ?
C22 Si6 N3 Co2 86.72(10) . . . . ?
C22 Si6 N3 Si5 -71.75(12) . . . . ?
C22 Si6 N3 Na2 -170.44(8) . . . . ?
C28 Si8 N4 Co1 -127.05(9) . . . . ?
C28 Si8 N4 Si7 22.03(13) . . . . ?
C28 Si8 N4 Na2 130.96(8) . . . . ?
C21 Si5 N3 Co2 122.91(9) . . . . ?
C21 Si5 N3 Si6 -79.81(11) . . . . ?
C21 Si5 N3 Na2 23.51(9) . . . . ?
C14 Si3 N2 Co2 -132.45(9) . . . . ?
C14 Si3 N2 Si4 78.41(11) . . . . ?
C14 Si3 N2 Na1 -36.16(19) . . . 2_666 ?
C14 Si3 N2 Na1A -34.4(5) . . . 2_666 ?
C15 Si3 N2 Co2 106.98(10) . . . . ?
C15 Si3 N2 Si4 -42.16(13) . . . . ?
C15 Si3 N2 Na1 -156.73(19) . . . 2_666 ?
C15 Si3 N2 Na1A -155.0(5) . . . 2_666 ?
C15 Si3 C14 Na1 153.51(16) . . . 2_666 ?
C13 Si3 N2 Co2 -14.77(11) . . . . ?
C13 Si3 N2 Si4 -163.91(10) . . . . ?
C13 Si3 N2 Na1 81.52(19) . . . 2_666 ?
C13 Si3 N2 Na1A 83.3(5) . . . 2_666 ?
C13 Si3 C14 Na1 -91.56(16) . . . 2_666 ?
C5 Si2 N1 Co1 -104.52(11) . . . . ?
C5 Si2 N1 Si1 74.19(14) . . . . ?
C18 Si4 N2 Co2 57.38(10) . . . . ?
C18 Si4 N2 Si3 -152.77(10) . . . . ?
C18 Si4 N2 Na1 -42.4(2) . . . 2_666 ?
C18 Si4 N2 Na1A -39.2(5) . . . 2_666 ?
C27 Si7 N4 Co1 68.46(11) . . . . ?
C27 Si7 N4 Si8 -79.36(13) . . . . ?
C27 Si7 N4 Na2 174.21(9) . . . . ?
C19 Si5 N3 Co2 5.16(12) . . . . ?
C19 Si5 N3 Si6 162.44(10) . . . . ?
C19 Si5 N3 Na2 -94.24(9) . . . . ?
C3 Si1 N1 Co1 -65.9(2) . . . . ?
C3 Si1 N1 Si2 115.5(2) . . . . ?
C2 Si1 N1 Co1 177.6(4) . . . . ?
C2 Si1 N1 Si2 -1.0(4) . . . . ?
C2A Si1 N1 Co1 156.0(6) . . . . ?
C2A Si1 N1 Si2 -22.7(6) . . . . ?
C3A Si1 N1 Co1 -81.3(9) . . . . ?
C3A Si1 N1 Si2 100.0(9) . . . . ?
Na1A Si4 N2 Co2 96.6(5) 2_666 . . . ?
Na1A Si4 N2 Si3 -113.5(5) 2_666 . . . ?
Na1A Si3 N2 Co2 -98.0(5) 2_666 . . . ?
Na1A Si3 N2 Si4 112.8(5) 2_666 . . . ?
Na1A F1 C8 C7 77.6(7) . . . . ?
Na1A F1 C8 C9 -102.2(7) . . . . ?
Na1A F3 C10 C11 -48.8(5) 2_666 . . . ?
Na1A F3 C10 C9 130.5(5) 2_666 . . . ?
Na1A C10 C11 Co2 -47.1(5) 2_666 . . . ?
Na1A C10 C11 C12 146.2(4) 2_666 . . . ?
Na1A C10 C9 C8 -129.9(7) 2_666 . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.111 -0.122 0.281 20.7 0.7 ?
2 0.111 0.122 0.719 20.7 1.0 ?
